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 1p3l_1_H DATA FIRST_RESID 1428 DATA SEQUENCE KSRKESYAIY VYKVLKQVHP DTGISSKAMS IMNSFVNDVF ERIAGEASRL DATA SEQUENCE AHYNKRSTIT SREIQTAVRL LLPGELAKHA VSEGTKAVTK YTSAK 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 1428 K HA 0.000 nan 4.320 nan 0.000 0.191 1428 K C 0.000 176.593 176.600 -0.011 0.000 0.988 1428 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 1428 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 1429 S N 1.357 117.051 115.700 -0.011 0.000 2.560 1429 S HA 0.091 4.561 4.470 -0.000 0.000 0.276 1429 S C 0.073 174.663 174.600 -0.016 0.000 1.350 1429 S CA 0.177 58.369 58.200 -0.013 0.000 1.024 1429 S CB 0.401 63.594 63.200 -0.012 0.000 0.864 1429 S HN 0.373 nan 8.310 nan 0.000 0.536 1430 R N 1.925 122.414 120.500 -0.019 0.000 2.441 1430 R HA 0.266 4.606 4.340 -0.000 0.000 0.284 1430 R C -0.298 175.985 176.300 -0.027 0.000 1.070 1430 R CA -0.399 55.687 56.100 -0.024 0.000 1.047 1430 R CB 0.489 30.773 30.300 -0.026 0.000 1.016 1430 R HN 0.307 nan 8.270 nan 0.000 0.477 1431 K N 3.389 123.771 120.400 -0.029 0.000 2.473 1431 K HA 0.148 4.468 4.320 -0.000 0.000 0.246 1431 K C -0.801 175.773 176.600 -0.043 0.000 1.011 1431 K CA -0.270 55.998 56.287 -0.031 0.000 0.984 1431 K CB 0.899 33.386 32.500 -0.022 0.000 1.250 1431 K HN 0.595 nan 8.250 nan 0.000 0.454 1432 E N 0.845 121.007 120.200 -0.063 0.000 2.398 1432 E HA 0.111 4.461 4.350 -0.000 0.000 0.263 1432 E C -0.274 176.262 176.600 -0.108 0.000 1.046 1432 E CA 0.161 56.504 56.400 -0.095 0.000 0.908 1432 E CB 0.988 30.605 29.700 -0.138 0.000 0.963 1432 E HN 0.496 nan 8.360 nan 0.000 0.431 1433 S N 1.745 117.376 115.700 -0.116 0.000 2.596 1433 S HA 0.241 4.711 4.470 -0.000 0.000 0.270 1433 S C -0.859 173.708 174.600 -0.055 0.000 1.155 1433 S CA -0.663 57.495 58.200 -0.071 0.000 0.827 1433 S CB 0.485 63.691 63.200 0.010 0.000 1.130 1433 S HN 0.534 nan 8.310 nan 0.000 0.467 1434 Y N 1.711 122.088 120.300 0.127 0.000 2.466 1434 Y HA 0.316 4.866 4.550 -0.000 0.000 0.272 1434 Y C 2.349 178.390 175.900 0.236 0.000 1.169 1434 Y CA 0.415 58.666 58.100 0.252 0.000 1.285 1434 Y CB -0.215 38.339 38.460 0.157 0.000 1.078 1434 Y HN 0.831 nan 8.280 nan 0.000 0.523 1435 A N 1.163 124.120 122.820 0.229 0.000 1.927 1435 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 1435 A C 2.152 179.787 177.584 0.085 0.000 1.185 1435 A CA 2.296 54.419 52.037 0.143 0.000 0.639 1435 A CB -1.071 17.971 19.000 0.070 0.000 0.820 1435 A HN 0.673 nan 8.150 nan 0.000 0.451 1436 I N -4.363 116.155 120.570 -0.086 0.000 2.439 1436 I HA -0.167 4.003 4.170 -0.000 0.000 0.251 1436 I C 2.149 178.164 176.117 -0.169 0.000 1.139 1436 I CA 1.400 62.577 61.300 -0.206 0.000 1.438 1436 I CB -0.578 37.157 38.000 -0.442 0.000 1.085 1436 I HN 0.312 nan 8.210 nan 0.000 0.427 1437 Y N 1.073 121.462 120.300 0.148 0.000 2.420 1437 Y HA 0.073 4.623 4.550 0.000 0.000 0.292 1437 Y C 2.597 178.584 175.900 0.144 0.000 1.119 1437 Y CA 0.565 58.752 58.100 0.145 0.000 1.229 1437 Y CB -0.603 37.956 38.460 0.165 0.000 1.026 1437 Y HN -0.058 nan 8.280 nan 0.000 0.554 1438 V N -0.876 119.219 119.914 0.301 0.000 2.379 1438 V HA -0.297 3.823 4.120 -0.000 0.000 0.245 1438 V C 1.968 178.160 176.094 0.163 0.000 1.044 1438 V CA 1.730 64.160 62.300 0.216 0.000 1.036 1438 V CB -0.730 31.219 31.823 0.210 0.000 0.664 1438 V HN 0.403 nan 8.190 nan 0.000 0.453 1439 Y N 1.060 121.398 120.300 0.062 0.000 2.224 1439 Y HA -0.211 4.339 4.550 -0.000 0.000 0.289 1439 Y C 2.484 178.406 175.900 0.037 0.000 1.146 1439 Y CA 1.724 59.844 58.100 0.033 0.000 1.182 1439 Y CB -0.109 38.352 38.460 0.001 0.000 0.983 1439 Y HN 0.168 nan 8.280 nan 0.000 0.524 1440 K N -0.786 119.695 120.400 0.136 0.000 2.009 1440 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 1440 K C 1.971 178.575 176.600 0.007 0.000 1.049 1440 K CA 1.858 58.190 56.287 0.075 0.000 0.929 1440 K CB -0.592 31.980 32.500 0.120 0.000 0.714 1440 K HN 0.148 nan 8.250 nan 0.000 0.440 1441 V N 1.849 121.789 119.914 0.043 0.000 2.392 1441 V HA -0.243 3.876 4.120 -0.000 0.000 0.249 1441 V C 2.213 178.290 176.094 -0.029 0.000 1.059 1441 V CA 1.488 63.802 62.300 0.023 0.000 1.051 1441 V CB -0.450 31.409 31.823 0.060 0.000 0.658 1441 V HN 0.295 nan 8.190 nan 0.000 0.455 1442 L N 0.183 121.358 121.223 -0.080 0.000 2.079 1442 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 1442 L C 2.325 179.109 176.870 -0.144 0.000 1.081 1442 L CA 1.987 56.754 54.840 -0.122 0.000 0.752 1442 L CB -0.777 41.141 42.059 -0.235 0.000 0.896 1442 L HN 0.135 nan 8.230 nan 0.000 0.433 1443 K N -0.314 119.954 120.400 -0.219 0.000 2.155 1443 K HA -0.080 4.240 4.320 -0.000 0.000 0.203 1443 K C 2.091 178.646 176.600 -0.075 0.000 1.052 1443 K CA 1.242 57.434 56.287 -0.159 0.000 0.948 1443 K CB -0.305 32.094 32.500 -0.168 0.000 0.728 1443 K HN 0.588 nan 8.250 nan 0.000 0.448 1444 Q N 0.108 119.873 119.800 -0.059 0.000 2.046 1444 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 1444 Q C 2.111 178.068 176.000 -0.073 0.000 0.975 1444 Q CA 1.108 56.884 55.803 -0.046 0.000 0.836 1444 Q CB -0.016 28.705 28.738 -0.029 0.000 0.896 1444 Q HN -0.001 nan 8.270 nan 0.000 0.428 1445 V N -0.130 119.735 119.914 -0.081 0.000 2.453 1445 V HA -0.136 3.984 4.120 -0.000 0.000 0.247 1445 V C 0.662 176.574 176.094 -0.303 0.000 1.048 1445 V CA 1.280 63.484 62.300 -0.158 0.000 1.049 1445 V CB -0.099 31.676 31.823 -0.080 0.000 0.672 1445 V HN 0.381 nan 8.190 nan 0.000 0.457 1446 H N -1.619 117.410 119.070 -0.068 0.000 2.562 1446 H HA 0.220 4.776 4.556 -0.000 0.000 0.230 1446 H C -2.025 173.258 175.328 -0.075 0.000 1.415 1446 H CA -1.249 54.762 56.048 -0.062 0.000 1.454 1446 H CB 1.328 31.053 29.762 -0.061 0.000 1.716 1446 H HN 0.223 nan 8.280 nan 0.000 0.538 1447 P HA -0.179 nan 4.420 nan 0.000 0.218 1447 P C 0.854 178.157 177.300 0.006 0.000 1.150 1447 P CA 1.451 64.547 63.100 -0.006 0.000 0.841 1447 P CB 0.443 32.140 31.700 -0.006 0.000 0.784 1448 D N -2.282 118.136 120.400 0.030 0.000 2.340 1448 D HA 0.058 4.698 4.640 -0.000 0.000 0.217 1448 D C 0.216 176.525 176.300 0.013 0.000 1.081 1448 D CA 0.583 54.597 54.000 0.024 0.000 0.842 1448 D CB 0.031 40.846 40.800 0.026 0.000 0.934 1448 D HN 0.174 nan 8.370 nan 0.000 0.511 1449 T N 0.176 114.731 114.554 0.001 0.000 2.867 1449 T HA 0.569 4.919 4.350 -0.000 0.000 0.282 1449 T C 0.513 175.197 174.700 -0.027 0.000 1.000 1449 T CA -0.629 61.451 62.100 -0.034 0.000 1.042 1449 T CB 2.290 71.094 68.868 -0.106 0.000 0.973 1449 T HN -0.001 nan 8.240 nan 0.000 0.465 1450 G N 0.804 109.605 108.800 0.003 0.000 2.601 1450 G HA2 0.790 4.750 3.960 -0.000 0.000 0.317 1450 G HA3 0.790 4.750 3.960 -0.000 0.000 0.317 1450 G C -1.385 173.546 174.900 0.053 0.000 1.246 1450 G CA -0.690 44.451 45.100 0.069 0.000 1.012 1450 G HN 0.799 nan 8.290 nan 0.000 0.494 1451 I N 0.068 120.704 120.570 0.111 0.000 2.607 1451 I HA 0.430 4.600 4.170 -0.000 0.000 0.290 1451 I C 0.342 176.504 176.117 0.074 0.000 1.129 1451 I CA -0.727 60.620 61.300 0.078 0.000 1.042 1451 I CB 2.093 40.152 38.000 0.098 0.000 1.242 1451 I HN 0.692 nan 8.210 nan 0.000 0.421 1452 S N 4.083 119.808 115.700 0.041 0.000 2.600 1452 S HA 0.146 4.616 4.470 -0.000 0.000 0.265 1452 S C 1.095 175.715 174.600 0.033 0.000 1.325 1452 S CA 0.310 58.528 58.200 0.030 0.000 1.002 1452 S CB 1.681 64.891 63.200 0.017 0.000 0.921 1452 S HN 0.754 nan 8.310 nan 0.000 0.554 1453 S N 1.270 116.983 115.700 0.023 0.000 2.359 1453 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 1453 S C 1.783 176.399 174.600 0.027 0.000 1.035 1453 S CA 1.587 59.800 58.200 0.022 0.000 1.018 1453 S CB -0.688 62.518 63.200 0.010 0.000 0.876 1453 S HN 0.778 nan 8.310 nan 0.000 0.448 1454 K N 0.717 121.130 120.400 0.022 0.000 2.152 1454 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 1454 K C 2.268 178.885 176.600 0.029 0.000 1.048 1454 K CA 1.161 57.462 56.287 0.023 0.000 0.933 1454 K CB -0.301 32.209 32.500 0.017 0.000 0.721 1454 K HN 0.441 nan 8.250 nan 0.000 0.447 1455 A N 0.953 123.790 122.820 0.028 0.000 1.929 1455 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 1455 A C 2.077 179.689 177.584 0.047 0.000 1.176 1455 A CA 1.125 53.178 52.037 0.028 0.000 0.628 1455 A CB -0.303 18.709 19.000 0.019 0.000 0.816 1455 A HN 0.202 nan 8.150 nan 0.000 0.444 1456 M N -0.111 119.524 119.600 0.059 0.000 2.159 1456 M HA -0.069 4.411 4.480 -0.000 0.000 0.263 1456 M C 2.230 178.582 176.300 0.086 0.000 1.063 1456 M CA 1.993 57.342 55.300 0.082 0.000 1.110 1456 M CB -0.591 32.059 32.600 0.082 0.000 1.374 1456 M HN 0.364 nan 8.290 nan 0.000 0.411 1457 S N -0.155 115.585 115.700 0.067 0.000 2.368 1457 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 1457 S C 1.902 176.551 174.600 0.082 0.000 1.030 1457 S CA 1.540 59.782 58.200 0.069 0.000 0.999 1457 S CB -0.482 62.747 63.200 0.049 0.000 0.844 1457 S HN 0.586 nan 8.310 nan 0.000 0.459 1458 I N 1.275 121.888 120.570 0.072 0.000 2.179 1458 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 1458 I C 2.490 178.681 176.117 0.123 0.000 1.088 1458 I CA 1.107 62.455 61.300 0.079 0.000 1.357 1458 I CB -0.301 37.726 38.000 0.045 0.000 1.051 1458 I HN 0.344 nan 8.210 nan 0.000 0.409 1459 M N -0.002 119.668 119.600 0.116 0.000 2.159 1459 M HA -0.206 4.274 4.480 -0.000 0.000 0.263 1459 M C 2.035 178.467 176.300 0.220 0.000 1.063 1459 M CA 1.635 57.037 55.300 0.171 0.000 1.110 1459 M CB -1.726 30.951 32.600 0.128 0.000 1.374 1459 M HN 0.258 nan 8.290 nan 0.000 0.411 1460 N N 0.547 119.355 118.700 0.179 0.000 2.058 1460 N HA -0.100 4.640 4.740 -0.000 0.000 0.191 1460 N C 1.614 177.221 175.510 0.161 0.000 1.037 1460 N CA 1.949 55.116 53.050 0.196 0.000 0.848 1460 N CB -0.101 38.490 38.487 0.174 0.000 1.021 1460 N HN 0.199 nan 8.380 nan 0.000 0.422 1461 S N -0.246 115.539 115.700 0.142 0.000 2.374 1461 S HA -0.152 4.318 4.470 -0.000 0.000 0.227 1461 S C 1.683 176.355 174.600 0.120 0.000 1.037 1461 S CA 1.119 59.389 58.200 0.117 0.000 1.024 1461 S CB -0.627 62.640 63.200 0.111 0.000 0.861 1461 S HN 0.483 nan 8.310 nan 0.000 0.456 1462 F N 2.485 122.448 119.950 0.022 0.000 2.095 1462 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 1462 F C 2.143 177.929 175.800 -0.023 0.000 1.104 1462 F CA 1.071 59.074 58.000 0.005 0.000 1.232 1462 F CB -0.615 38.386 39.000 0.002 0.000 0.987 1462 F HN -0.024 nan 8.300 nan 0.000 0.475 1463 V N 0.976 120.768 119.914 -0.203 0.000 2.358 1463 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 1463 V C 2.279 178.171 176.094 -0.337 0.000 1.047 1463 V CA 2.107 64.149 62.300 -0.431 0.000 1.035 1463 V CB -0.843 30.636 31.823 -0.574 0.000 0.658 1463 V HN 0.376 nan 8.190 nan 0.000 0.452 1464 N N 0.256 118.874 118.700 -0.136 0.000 2.120 1464 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 1464 N C 1.700 177.219 175.510 0.016 0.000 1.024 1464 N CA 1.816 54.870 53.050 0.007 0.000 0.852 1464 N CB -0.407 38.124 38.487 0.074 0.000 1.003 1464 N HN 0.561 nan 8.380 nan 0.000 0.424 1465 D N 0.787 121.150 120.400 -0.062 0.000 2.097 1465 D HA -0.076 4.564 4.640 -0.000 0.000 0.195 1465 D C 1.937 178.168 176.300 -0.115 0.000 0.989 1465 D CA 0.655 54.620 54.000 -0.059 0.000 0.827 1465 D CB -0.062 40.709 40.800 -0.049 0.000 0.966 1465 D HN -0.061 nan 8.370 nan 0.000 0.456 1466 V N 0.384 120.128 119.914 -0.284 0.000 2.407 1466 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 1466 V C 2.278 178.295 176.094 -0.130 0.000 1.055 1466 V CA 1.673 63.810 62.300 -0.272 0.000 1.049 1466 V CB -0.799 30.735 31.823 -0.481 0.000 0.662 1466 V HN 0.234 nan 8.190 nan 0.000 0.455 1467 F N 1.420 121.235 119.950 -0.224 0.000 2.069 1467 F HA -0.223 4.304 4.527 0.000 0.000 0.298 1467 F C 2.443 178.190 175.800 -0.089 0.000 1.113 1467 F CA 2.289 60.205 58.000 -0.141 0.000 1.214 1467 F CB -0.182 38.754 39.000 -0.106 0.000 0.978 1467 F HN 0.194 nan 8.300 nan 0.000 0.474 1468 E N -0.102 120.190 120.200 0.152 0.000 2.110 1468 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 1468 E C 2.292 178.847 176.600 -0.075 0.000 0.988 1468 E CA 1.137 57.566 56.400 0.048 0.000 0.804 1468 E CB -0.185 29.581 29.700 0.109 0.000 0.745 1468 E HN 0.477 nan 8.360 nan 0.000 0.458 1469 R N 0.411 120.867 120.500 -0.074 0.000 2.075 1469 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 1469 R C 2.419 178.647 176.300 -0.121 0.000 1.126 1469 R CA 1.067 57.118 56.100 -0.080 0.000 0.963 1469 R CB -0.296 29.965 30.300 -0.065 0.000 0.858 1469 R HN 0.201 nan 8.270 nan 0.000 0.435 1470 I N 0.622 121.089 120.570 -0.171 0.000 2.252 1470 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 1470 I C 2.630 178.602 176.117 -0.242 0.000 1.102 1470 I CA 1.145 62.331 61.300 -0.191 0.000 1.385 1470 I CB -0.386 37.490 38.000 -0.206 0.000 1.064 1470 I HN 0.172 nan 8.210 nan 0.000 0.414 1471 A N 0.955 123.554 122.820 -0.367 0.000 1.902 1471 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 1471 A C 2.436 179.899 177.584 -0.203 0.000 1.181 1471 A CA 1.856 53.675 52.037 -0.363 0.000 0.623 1471 A CB -1.433 17.236 19.000 -0.552 0.000 0.818 1471 A HN 0.452 nan 8.150 nan 0.000 0.443 1472 G N -0.388 108.320 108.800 -0.154 0.000 2.459 1472 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 1472 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 1472 G C 1.481 176.321 174.900 -0.101 0.000 1.183 1472 G CA 1.416 46.459 45.100 -0.095 0.000 0.776 1472 G HN 0.533 nan 8.290 nan 0.000 0.552 1473 E N 1.024 121.163 120.200 -0.102 0.000 2.110 1473 E HA 0.039 4.389 4.350 -0.000 0.000 0.193 1473 E C 2.672 179.198 176.600 -0.123 0.000 0.988 1473 E CA 1.381 57.724 56.400 -0.094 0.000 0.804 1473 E CB -0.603 29.058 29.700 -0.065 0.000 0.745 1473 E HN 0.296 nan 8.360 nan 0.000 0.458 1474 A N -0.110 122.631 122.820 -0.132 0.000 1.902 1474 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 1474 A C 2.434 179.924 177.584 -0.157 0.000 1.181 1474 A CA 1.923 53.878 52.037 -0.136 0.000 0.623 1474 A CB -1.063 17.850 19.000 -0.145 0.000 0.818 1474 A HN 0.331 nan 8.150 nan 0.000 0.443 1475 S N -0.454 115.160 115.700 -0.144 0.000 2.351 1475 S HA -0.242 4.228 4.470 -0.000 0.000 0.220 1475 S C 2.210 176.733 174.600 -0.128 0.000 1.035 1475 S CA 1.752 59.882 58.200 -0.116 0.000 1.031 1475 S CB -0.354 62.826 63.200 -0.033 0.000 0.928 1475 S HN 0.615 nan 8.310 nan 0.000 0.433 1476 R N 0.318 120.699 120.500 -0.199 0.000 2.096 1476 R HA -0.061 4.279 4.340 -0.000 0.000 0.240 1476 R C 2.465 178.291 176.300 -0.790 0.000 1.139 1476 R CA 1.778 57.573 56.100 -0.508 0.000 0.952 1476 R CB -0.687 29.309 30.300 -0.506 0.000 0.854 1476 R HN 0.410 nan 8.270 nan 0.000 0.436 1477 L N 0.068 121.027 121.223 -0.440 0.000 2.013 1477 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 1477 L C 2.643 179.413 176.870 -0.167 0.000 1.073 1477 L CA 1.556 56.255 54.840 -0.234 0.000 0.753 1477 L CB -0.514 41.484 42.059 -0.100 0.000 0.890 1477 L HN 0.322 nan 8.230 nan 0.000 0.432 1478 A N -1.384 121.315 122.820 -0.201 0.000 1.898 1478 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 1478 A C 2.101 179.571 177.584 -0.190 0.000 1.181 1478 A CA 1.347 53.268 52.037 -0.193 0.000 0.620 1478 A CB -0.746 18.098 19.000 -0.260 0.000 0.819 1478 A HN 0.445 nan 8.150 nan 0.000 0.442 1479 H N -1.692 117.293 119.070 -0.143 0.000 2.353 1479 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 1479 H C 1.988 177.337 175.328 0.034 0.000 1.090 1479 H CA 1.909 57.909 56.048 -0.080 0.000 1.327 1479 H CB -0.383 29.306 29.762 -0.121 0.000 1.383 1479 H HN 0.604 nan 8.280 nan 0.000 0.508 1480 Y N 1.161 121.521 120.300 0.101 0.000 2.181 1480 Y HA -0.117 4.433 4.550 -0.000 0.000 0.288 1480 Y C 1.958 177.875 175.900 0.028 0.000 1.146 1480 Y CA 0.638 58.769 58.100 0.051 0.000 1.164 1480 Y CB -0.509 37.968 38.460 0.029 0.000 0.982 1480 Y HN 0.224 nan 8.280 nan 0.000 0.515 1481 N N 0.680 119.481 118.700 0.168 0.000 2.322 1481 N HA -0.009 4.731 4.740 -0.000 0.000 0.216 1481 N C -0.217 175.323 175.510 0.050 0.000 1.144 1481 N CA 0.113 53.215 53.050 0.088 0.000 0.830 1481 N CB -0.042 38.478 38.487 0.055 0.000 1.034 1481 N HN 0.276 nan 8.380 nan 0.000 0.484 1482 K N 0.899 121.337 120.400 0.064 0.000 3.156 1482 K HA -0.199 4.121 4.320 -0.000 0.000 0.266 1482 K C -0.524 176.077 176.600 0.002 0.000 0.966 1482 K CA 0.709 57.022 56.287 0.043 0.000 0.719 1482 K CB -0.723 31.804 32.500 0.045 0.000 1.333 1482 K HN 0.243 nan 8.250 nan 0.000 0.468 1483 R N -0.460 120.016 120.500 -0.040 0.000 2.637 1483 R HA 0.244 4.584 4.340 -0.000 0.000 0.291 1483 R C 0.722 176.955 176.300 -0.111 0.000 0.963 1483 R CA -0.561 55.502 56.100 -0.061 0.000 0.901 1483 R CB 1.670 31.933 30.300 -0.061 0.000 1.160 1483 R HN -0.000 nan 8.270 nan 0.000 0.457 1484 S N 0.222 115.874 115.700 -0.081 0.000 2.501 1484 S HA 0.007 4.477 4.470 -0.000 0.000 0.220 1484 S C 0.545 175.086 174.600 -0.098 0.000 0.997 1484 S CA 0.529 58.676 58.200 -0.089 0.000 0.919 1484 S CB 0.362 63.536 63.200 -0.044 0.000 0.778 1484 S HN 0.518 nan 8.310 nan 0.000 0.523 1485 T N 2.195 116.696 114.554 -0.088 0.000 2.823 1485 T HA 0.533 4.883 4.350 -0.000 0.000 0.279 1485 T C -0.342 174.303 174.700 -0.091 0.000 0.998 1485 T CA -0.383 61.671 62.100 -0.076 0.000 0.994 1485 T CB 1.444 70.284 68.868 -0.048 0.000 0.960 1485 T HN 0.077 nan 8.240 nan 0.000 0.448 1486 I N 4.047 124.564 120.570 -0.088 0.000 2.297 1486 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 1486 I C 1.147 177.224 176.117 -0.067 0.000 1.033 1486 I CA -0.416 60.828 61.300 -0.092 0.000 1.253 1486 I CB 0.908 38.846 38.000 -0.103 0.000 1.396 1486 I HN 0.750 nan 8.210 nan 0.000 0.476 1487 T N 0.810 115.328 114.554 -0.060 0.000 2.893 1487 T HA 0.201 4.551 4.350 -0.000 0.000 0.279 1487 T C 1.247 175.919 174.700 -0.048 0.000 0.991 1487 T CA -0.189 61.885 62.100 -0.044 0.000 0.950 1487 T CB 1.443 70.292 68.868 -0.032 0.000 1.223 1487 T HN 0.532 nan 8.240 nan 0.000 0.585 1488 S N -0.620 115.058 115.700 -0.037 0.000 2.447 1488 S HA -0.099 4.371 4.470 -0.000 0.000 0.233 1488 S C 2.023 176.602 174.600 -0.035 0.000 1.006 1488 S CA 0.547 58.724 58.200 -0.038 0.000 0.957 1488 S CB -0.646 62.538 63.200 -0.026 0.000 0.773 1488 S HN 0.758 nan 8.310 nan 0.000 0.507 1489 R N 1.272 121.754 120.500 -0.030 0.000 2.075 1489 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 1489 R C 1.991 178.270 176.300 -0.035 0.000 1.126 1489 R CA 1.615 57.699 56.100 -0.026 0.000 0.963 1489 R CB -0.235 30.052 30.300 -0.020 0.000 0.858 1489 R HN 0.359 nan 8.270 nan 0.000 0.435 1490 E N 0.346 120.518 120.200 -0.048 0.000 2.106 1490 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 1490 E C 1.771 178.330 176.600 -0.069 0.000 0.984 1490 E CA 0.981 57.344 56.400 -0.061 0.000 0.806 1490 E CB -0.077 29.575 29.700 -0.081 0.000 0.750 1490 E HN 0.300 nan 8.360 nan 0.000 0.458 1491 I N 0.757 121.283 120.570 -0.073 0.000 2.286 1491 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 1491 I C 2.401 178.480 176.117 -0.062 0.000 1.115 1491 I CA 1.362 62.613 61.300 -0.082 0.000 1.392 1491 I CB -1.029 36.921 38.000 -0.083 0.000 1.065 1491 I HN 0.251 nan 8.210 nan 0.000 0.418 1492 Q N 0.681 120.453 119.800 -0.046 0.000 2.016 1492 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 1492 Q C 2.175 178.156 176.000 -0.031 0.000 0.978 1492 Q CA 2.515 58.298 55.803 -0.033 0.000 0.833 1492 Q CB 0.038 28.762 28.738 -0.024 0.000 0.895 1492 Q HN 0.408 nan 8.270 nan 0.000 0.427 1493 T N 0.653 115.189 114.554 -0.029 0.000 2.746 1493 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 1493 T C 1.791 176.475 174.700 -0.026 0.000 1.039 1493 T CA 1.141 63.228 62.100 -0.021 0.000 1.142 1493 T CB -0.467 68.393 68.868 -0.013 0.000 0.866 1493 T HN 0.476 nan 8.240 nan 0.000 0.444 1494 A N 1.047 123.841 122.820 -0.043 0.000 1.917 1494 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 1494 A C 2.590 180.146 177.584 -0.046 0.000 1.182 1494 A CA 1.557 53.563 52.037 -0.053 0.000 0.633 1494 A CB -1.124 17.825 19.000 -0.084 0.000 0.819 1494 A HN 0.361 nan 8.150 nan 0.000 0.448 1495 V N -0.344 119.542 119.914 -0.046 0.000 2.343 1495 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 1495 V C 2.637 178.716 176.094 -0.025 0.000 1.051 1495 V CA 2.304 64.582 62.300 -0.037 0.000 1.036 1495 V CB -0.747 31.055 31.823 -0.035 0.000 0.654 1495 V HN 0.536 nan 8.190 nan 0.000 0.451 1496 R N -0.669 119.818 120.500 -0.022 0.000 2.115 1496 R HA -0.041 4.299 4.340 -0.000 0.000 0.230 1496 R C 2.211 178.504 176.300 -0.012 0.000 1.111 1496 R CA 1.153 57.243 56.100 -0.017 0.000 0.976 1496 R CB -0.244 30.047 30.300 -0.015 0.000 0.870 1496 R HN 0.437 nan 8.270 nan 0.000 0.445 1497 L N 0.030 121.247 121.223 -0.010 0.000 2.109 1497 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 1497 L C 2.048 178.915 176.870 -0.005 0.000 1.086 1497 L CA 1.002 55.840 54.840 -0.003 0.000 0.760 1497 L CB -0.161 41.900 42.059 0.003 0.000 0.910 1497 L HN 0.198 nan 8.230 nan 0.000 0.437 1498 L N -0.809 120.406 121.223 -0.012 0.000 2.168 1498 L HA 0.034 4.374 4.340 -0.000 0.000 0.203 1498 L C 0.871 177.739 176.870 -0.002 0.000 1.078 1498 L CA 0.237 55.070 54.840 -0.011 0.000 0.780 1498 L CB -0.057 41.987 42.059 -0.026 0.000 0.939 1498 L HN 0.101 nan 8.230 nan 0.000 0.451 1499 L N 0.608 121.829 121.223 -0.003 0.000 2.350 1499 L HA 0.291 4.631 4.340 -0.000 0.000 0.275 1499 L C -2.134 174.739 176.870 0.005 0.000 1.099 1499 L CA -1.987 52.858 54.840 0.008 0.000 0.808 1499 L CB 0.223 42.289 42.059 0.011 0.000 1.149 1499 L HN -0.205 nan 8.230 nan 0.000 0.442 1500 P HA 0.051 nan 4.420 nan 0.000 0.271 1500 P C 0.832 178.128 177.300 -0.007 0.000 1.216 1500 P CA 0.139 63.243 63.100 0.007 0.000 0.771 1500 P CB 1.018 32.728 31.700 0.016 0.000 0.864 1501 G N 3.099 111.890 108.800 -0.015 0.000 3.824 1501 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.280 1501 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.280 1501 G C 1.458 176.320 174.900 -0.064 0.000 0.963 1501 G CA 1.612 46.692 45.100 -0.033 0.000 0.865 1501 G HN 0.532 nan 8.290 nan 0.000 1.379 1502 E N -0.190 119.969 120.200 -0.068 0.000 2.110 1502 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 1502 E C 2.560 179.062 176.600 -0.163 0.000 0.988 1502 E CA 0.957 57.272 56.400 -0.143 0.000 0.804 1502 E CB -0.429 29.235 29.700 -0.060 0.000 0.745 1502 E HN 0.324 nan 8.360 nan 0.000 0.458 1503 L N 0.064 121.275 121.223 -0.020 0.000 2.046 1503 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 1503 L C 2.163 179.036 176.870 0.004 0.000 1.077 1503 L CA 2.047 56.916 54.840 0.048 0.000 0.747 1503 L CB -1.106 40.990 42.059 0.061 0.000 0.896 1503 L HN 0.214 nan 8.230 nan 0.000 0.432 1504 A N -1.043 121.760 122.820 -0.029 0.000 1.933 1504 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 1504 A C 2.427 179.975 177.584 -0.061 0.000 1.175 1504 A CA 1.919 53.937 52.037 -0.032 0.000 0.628 1504 A CB -0.525 18.456 19.000 -0.032 0.000 0.814 1504 A HN 0.430 nan 8.150 nan 0.000 0.444 1505 K N -0.903 119.414 120.400 -0.138 0.000 2.009 1505 K HA -0.249 4.071 4.320 -0.000 0.000 0.210 1505 K C 1.889 178.400 176.600 -0.149 0.000 1.049 1505 K CA 2.106 58.279 56.287 -0.190 0.000 0.929 1505 K CB -0.341 31.961 32.500 -0.330 0.000 0.714 1505 K HN 0.749 nan 8.250 nan 0.000 0.440 1506 H N -0.845 118.228 119.070 0.005 0.000 2.357 1506 H HA 0.003 4.559 4.556 -0.000 0.000 0.301 1506 H C 1.998 177.329 175.328 0.005 0.000 1.082 1506 H CA 0.949 57.001 56.048 0.006 0.000 1.342 1506 H CB -0.000 29.766 29.762 0.008 0.000 1.389 1506 H HN 0.371 nan 8.280 nan 0.000 0.511 1507 A N 0.675 123.563 122.820 0.112 0.000 1.933 1507 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 1507 A C 2.526 180.130 177.584 0.034 0.000 1.175 1507 A CA 1.532 53.608 52.037 0.064 0.000 0.628 1507 A CB -0.804 18.222 19.000 0.042 0.000 0.814 1507 A HN 0.239 nan 8.150 nan 0.000 0.444 1508 V N 0.759 120.684 119.914 0.018 0.000 2.307 1508 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 1508 V C 3.055 179.159 176.094 0.016 0.000 1.045 1508 V CA 2.414 64.718 62.300 0.006 0.000 1.024 1508 V CB -0.740 31.078 31.823 -0.008 0.000 0.651 1508 V HN 0.838 nan 8.190 nan 0.000 0.449 1509 S N -0.604 115.115 115.700 0.031 0.000 2.383 1509 S HA -0.198 4.272 4.470 -0.000 0.000 0.227 1509 S C 1.832 176.455 174.600 0.038 0.000 1.026 1509 S CA 1.234 59.456 58.200 0.038 0.000 0.981 1509 S CB -0.388 62.846 63.200 0.057 0.000 0.818 1509 S HN 0.580 nan 8.310 nan 0.000 0.472 1510 E N 1.599 121.826 120.200 0.046 0.000 2.110 1510 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 1510 E C 2.236 178.849 176.600 0.022 0.000 0.988 1510 E CA 1.239 57.660 56.400 0.035 0.000 0.804 1510 E CB -1.004 28.719 29.700 0.038 0.000 0.745 1510 E HN 0.698 nan 8.360 nan 0.000 0.458 1511 G N 0.176 108.985 108.800 0.015 0.000 2.408 1511 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 1511 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 1511 G C 1.703 176.607 174.900 0.006 0.000 1.156 1511 G CA 1.094 46.195 45.100 0.002 0.000 0.793 1511 G HN 0.217 nan 8.290 nan 0.000 0.535 1512 T N 0.364 114.925 114.554 0.012 0.000 2.746 1512 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 1512 T C 2.230 176.945 174.700 0.024 0.000 1.039 1512 T CA 1.478 63.587 62.100 0.016 0.000 1.142 1512 T CB -0.119 68.758 68.868 0.015 0.000 0.866 1512 T HN 0.343 nan 8.240 nan 0.000 0.444 1513 K N 0.943 121.358 120.400 0.026 0.000 2.063 1513 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 1513 K C 2.413 179.036 176.600 0.038 0.000 1.048 1513 K CA 1.351 57.656 56.287 0.030 0.000 0.928 1513 K CB -0.280 32.237 32.500 0.028 0.000 0.713 1513 K HN 0.288 nan 8.250 nan 0.000 0.442 1514 A N 0.267 123.107 122.820 0.033 0.000 1.968 1514 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 1514 A C 2.146 179.771 177.584 0.068 0.000 1.169 1514 A CA 1.191 53.252 52.037 0.041 0.000 0.638 1514 A CB -0.277 18.730 19.000 0.013 0.000 0.812 1514 A HN 0.176 nan 8.150 nan 0.000 0.446 1515 V N -0.622 119.323 119.914 0.052 0.000 2.379 1515 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 1515 V C 2.719 178.889 176.094 0.127 0.000 1.044 1515 V CA 2.353 64.704 62.300 0.086 0.000 1.036 1515 V CB -1.008 30.841 31.823 0.044 0.000 0.664 1515 V HN 0.572 nan 8.190 nan 0.000 0.453 1516 T N -0.447 114.154 114.554 0.079 0.000 2.674 1516 T HA -0.265 4.085 4.350 -0.000 0.000 0.265 1516 T C 1.985 176.729 174.700 0.073 0.000 1.039 1516 T CA 1.916 64.055 62.100 0.064 0.000 1.150 1516 T CB -0.223 68.670 68.868 0.041 0.000 0.864 1516 T HN 0.367 nan 8.240 nan 0.000 0.427 1517 K N -0.486 119.961 120.400 0.079 0.000 2.152 1517 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 1517 K C 2.130 178.795 176.600 0.109 0.000 1.048 1517 K CA 1.184 57.517 56.287 0.077 0.000 0.933 1517 K CB -0.204 32.340 32.500 0.073 0.000 0.721 1517 K HN 0.409 nan 8.250 nan 0.000 0.447 1518 Y N 1.082 121.386 120.300 0.007 0.000 2.153 1518 Y HA -0.175 4.375 4.550 -0.000 0.000 0.289 1518 Y C 2.199 178.102 175.900 0.005 0.000 1.127 1518 Y CA 2.014 60.119 58.100 0.007 0.000 1.131 1518 Y CB -0.574 37.890 38.460 0.007 0.000 0.995 1518 Y HN -0.012 nan 8.280 nan 0.000 0.505 1519 T N -0.345 114.235 114.554 0.042 0.000 2.652 1519 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 1519 T C 1.171 175.823 174.700 -0.081 0.000 1.039 1519 T CA 1.660 63.727 62.100 -0.055 0.000 1.153 1519 T CB -0.604 68.284 68.868 0.033 0.000 0.863 1519 T HN 0.193 nan 8.240 nan 0.000 0.428 1520 S N 1.981 117.663 115.700 -0.030 0.000 4.051 1520 S HA 0.585 5.055 4.470 -0.000 0.000 0.215 1520 S C 0.052 174.626 174.600 -0.044 0.000 1.289 1520 S CA -0.387 57.796 58.200 -0.029 0.000 0.907 1520 S CB -0.802 62.395 63.200 -0.004 0.000 1.603 1520 S HN 0.676 nan 8.310 nan 0.000 0.453 1521 A N 2.338 125.110 122.820 -0.081 0.000 2.522 1521 A HA 0.527 4.847 4.320 -0.000 0.000 0.294 1521 A C -0.762 176.750 177.584 -0.119 0.000 1.001 1521 A CA -1.314 50.672 52.037 -0.084 0.000 0.642 1521 A CB 0.874 19.827 19.000 -0.079 0.000 1.326 1521 A HN 0.469 nan 8.150 nan 0.000 0.435 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 56.235 56.287 -0.087 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