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 1p3p_1_H DATA FIRST_RESID 1427 DATA SEQUENCE RKSRKESYAI YVYKVLKQVH PDTGISSKAM SIMNSFVNDV FERIAGEASR DATA SEQUENCE LAHYNKRSTI TSREIQTAVR LLLPGELAKH AVSEGTKAVT KYTSAK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1427 R C 0.000 176.296 176.300 -0.007 0.000 0.893 1427 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 1427 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 1428 K N 2.044 122.439 120.400 -0.008 0.000 2.250 1428 K HA 0.203 4.523 4.320 0.000 0.000 0.280 1428 K C 0.148 176.741 176.600 -0.010 0.000 1.098 1428 K CA -0.048 56.233 56.287 -0.009 0.000 0.916 1428 K CB 1.407 33.902 32.500 -0.009 0.000 1.209 1428 K HN 0.538 nan 8.250 nan 0.000 0.461 1429 S N 2.652 118.346 115.700 -0.010 0.000 2.558 1429 S HA 0.083 4.553 4.470 0.000 0.000 0.291 1429 S C 0.313 174.904 174.600 -0.015 0.000 1.306 1429 S CA -0.569 57.624 58.200 -0.012 0.000 1.056 1429 S CB 0.461 63.654 63.200 -0.012 0.000 0.836 1429 S HN 0.474 nan 8.310 nan 0.000 0.504 1430 R N 1.077 121.567 120.500 -0.018 0.000 2.924 1430 R HA 0.209 4.549 4.340 0.000 0.000 0.272 1430 R C 0.168 176.454 176.300 -0.023 0.000 1.012 1430 R CA 0.023 56.110 56.100 -0.022 0.000 1.171 1430 R CB 0.164 30.449 30.300 -0.026 0.000 1.086 1430 R HN 0.522 nan 8.270 nan 0.000 0.489 1431 K N 1.800 122.184 120.400 -0.027 0.000 2.896 1431 K HA 0.092 4.412 4.320 0.000 0.000 0.228 1431 K C -1.078 175.500 176.600 -0.036 0.000 1.151 1431 K CA -0.086 56.185 56.287 -0.027 0.000 1.035 1431 K CB 0.733 33.223 32.500 -0.017 0.000 1.263 1431 K HN 0.592 nan 8.250 nan 0.000 0.574 1432 E N 0.741 120.907 120.200 -0.056 0.000 2.442 1432 E HA 0.124 4.474 4.350 0.000 0.000 0.260 1432 E C 0.036 176.583 176.600 -0.087 0.000 1.148 1432 E CA 0.377 56.727 56.400 -0.083 0.000 0.976 1432 E CB 0.801 30.423 29.700 -0.129 0.000 0.967 1432 E HN 0.539 nan 8.360 nan 0.000 0.454 1433 S N 0.411 116.047 115.700 -0.106 0.000 2.595 1433 S HA 0.166 4.636 4.470 0.000 0.000 0.270 1433 S C -0.971 173.600 174.600 -0.047 0.000 1.145 1433 S CA -0.725 57.443 58.200 -0.054 0.000 0.825 1433 S CB 0.150 63.368 63.200 0.031 0.000 1.107 1433 S HN 0.491 nan 8.310 nan 0.000 0.461 1434 Y N 1.672 122.051 120.300 0.131 0.000 2.471 1434 Y HA 0.368 4.918 4.550 -0.000 0.000 0.286 1434 Y C 2.391 178.456 175.900 0.276 0.000 1.188 1434 Y CA 0.409 58.663 58.100 0.256 0.000 1.286 1434 Y CB -0.382 38.165 38.460 0.144 0.000 1.072 1434 Y HN 0.849 nan 8.280 nan 0.000 0.517 1435 A N 1.357 124.331 122.820 0.258 0.000 1.896 1435 A HA -0.279 4.041 4.320 0.000 0.000 0.220 1435 A C 2.188 179.841 177.584 0.115 0.000 1.206 1435 A CA 2.460 54.599 52.037 0.170 0.000 0.647 1435 A CB -1.143 17.910 19.000 0.088 0.000 0.828 1435 A HN 0.660 nan 8.150 nan 0.000 0.455 1436 I N -4.029 116.507 120.570 -0.056 0.000 2.361 1436 I HA -0.221 3.949 4.170 0.000 0.000 0.251 1436 I C 2.239 178.262 176.117 -0.157 0.000 1.133 1436 I CA 1.690 62.868 61.300 -0.203 0.000 1.413 1436 I CB -0.630 37.100 38.000 -0.449 0.000 1.073 1436 I HN 0.351 nan 8.210 nan 0.000 0.424 1437 Y N 1.134 121.522 120.300 0.148 0.000 2.337 1437 Y HA 0.029 4.579 4.550 0.000 0.000 0.293 1437 Y C 2.693 178.690 175.900 0.161 0.000 1.123 1437 Y CA 0.800 58.991 58.100 0.153 0.000 1.201 1437 Y CB -0.864 37.700 38.460 0.173 0.000 1.011 1437 Y HN -0.080 nan 8.280 nan 0.000 0.545 1438 V N -0.376 119.740 119.914 0.338 0.000 2.255 1438 V HA -0.355 3.765 4.120 0.000 0.000 0.247 1438 V C 2.067 178.271 176.094 0.184 0.000 1.051 1438 V CA 2.163 64.608 62.300 0.241 0.000 1.018 1438 V CB -0.835 31.126 31.823 0.230 0.000 0.641 1438 V HN 0.439 nan 8.190 nan 0.000 0.445 1439 Y N 0.934 121.283 120.300 0.082 0.000 2.114 1439 Y HA -0.299 4.251 4.550 0.000 0.000 0.282 1439 Y C 2.578 178.504 175.900 0.044 0.000 1.165 1439 Y CA 2.137 60.266 58.100 0.048 0.000 1.148 1439 Y CB -0.190 38.279 38.460 0.015 0.000 0.972 1439 Y HN 0.173 nan 8.280 nan 0.000 0.504 1440 K N -0.802 119.727 120.400 0.216 0.000 2.044 1440 K HA -0.204 4.116 4.320 0.000 0.000 0.210 1440 K C 1.925 178.558 176.600 0.056 0.000 1.049 1440 K CA 1.903 58.272 56.287 0.136 0.000 0.927 1440 K CB -0.551 32.029 32.500 0.134 0.000 0.713 1440 K HN 0.198 nan 8.250 nan 0.000 0.443 1441 V N 1.684 121.642 119.914 0.073 0.000 2.407 1441 V HA -0.226 3.894 4.120 0.000 0.000 0.248 1441 V C 2.176 178.259 176.094 -0.018 0.000 1.055 1441 V CA 1.332 63.658 62.300 0.043 0.000 1.049 1441 V CB -0.432 31.438 31.823 0.078 0.000 0.662 1441 V HN 0.276 nan 8.190 nan 0.000 0.455 1442 L N 0.448 121.631 121.223 -0.067 0.000 2.012 1442 L HA -0.161 4.179 4.340 0.000 0.000 0.210 1442 L C 2.372 179.162 176.870 -0.133 0.000 1.073 1442 L CA 2.026 56.795 54.840 -0.119 0.000 0.748 1442 L CB -0.776 41.132 42.059 -0.252 0.000 0.891 1442 L HN 0.127 nan 8.230 nan 0.000 0.431 1443 K N -0.257 120.029 120.400 -0.190 0.000 2.283 1443 K HA -0.122 4.198 4.320 0.000 0.000 0.202 1443 K C 2.106 178.671 176.600 -0.059 0.000 1.048 1443 K CA 1.196 57.411 56.287 -0.121 0.000 0.948 1443 K CB -0.341 32.098 32.500 -0.102 0.000 0.742 1443 K HN 0.608 nan 8.250 nan 0.000 0.458 1444 Q N -0.011 119.758 119.800 -0.051 0.000 2.187 1444 Q HA -0.026 4.314 4.340 0.000 0.000 0.199 1444 Q C 1.950 177.899 176.000 -0.084 0.000 0.957 1444 Q CA 0.802 56.579 55.803 -0.043 0.000 0.857 1444 Q CB 0.308 29.032 28.738 -0.024 0.000 0.929 1444 Q HN 0.031 nan 8.270 nan 0.000 0.453 1445 V N -0.662 119.179 119.914 -0.122 0.000 2.575 1445 V HA -0.052 4.068 4.120 0.000 0.000 0.242 1445 V C 0.507 176.337 176.094 -0.440 0.000 1.045 1445 V CA 0.987 63.132 62.300 -0.258 0.000 1.065 1445 V CB 0.142 31.826 31.823 -0.231 0.000 0.717 1445 V HN 0.290 nan 8.190 nan 0.000 0.467 1446 H N -0.710 118.329 119.070 -0.051 0.000 2.488 1446 H HA 0.276 4.832 4.556 0.000 0.000 0.237 1446 H C -1.993 173.296 175.328 -0.064 0.000 1.395 1446 H CA -1.845 54.172 56.048 -0.051 0.000 1.491 1446 H CB 1.193 30.922 29.762 -0.054 0.000 1.567 1446 H HN 0.218 nan 8.280 nan 0.000 0.508 1447 P HA -0.176 nan 4.420 nan 0.000 0.218 1447 P C 0.667 177.975 177.300 0.013 0.000 1.152 1447 P CA 1.499 64.603 63.100 0.006 0.000 0.857 1447 P CB 0.454 32.158 31.700 0.007 0.000 0.787 1448 D N -2.065 118.354 120.400 0.033 0.000 2.388 1448 D HA 0.086 4.726 4.640 0.000 0.000 0.221 1448 D C 0.087 176.393 176.300 0.010 0.000 1.133 1448 D CA 0.425 54.439 54.000 0.022 0.000 0.831 1448 D CB 0.172 40.986 40.800 0.023 0.000 0.962 1448 D HN 0.164 nan 8.370 nan 0.000 0.502 1449 T N 0.151 114.707 114.554 0.002 0.000 2.895 1449 T HA 0.568 4.918 4.350 0.000 0.000 0.283 1449 T C 0.511 175.186 174.700 -0.042 0.000 1.014 1449 T CA -0.604 61.480 62.100 -0.027 0.000 1.037 1449 T CB 2.387 71.223 68.868 -0.053 0.000 1.006 1449 T HN 0.042 nan 8.240 nan 0.000 0.468 1450 G N 0.670 109.460 108.800 -0.015 0.000 2.887 1450 G HA2 0.830 4.790 3.960 0.000 0.000 0.277 1450 G HA3 0.830 4.790 3.960 0.000 0.000 0.277 1450 G C -1.388 173.527 174.900 0.025 0.000 1.346 1450 G CA -0.698 44.420 45.100 0.030 0.000 1.058 1450 G HN 0.807 nan 8.290 nan 0.000 0.535 1451 I N -0.223 120.397 120.570 0.082 0.000 2.743 1451 I HA 0.412 4.582 4.170 0.000 0.000 0.292 1451 I C 0.032 176.198 176.117 0.082 0.000 1.343 1451 I CA -0.712 60.628 61.300 0.068 0.000 1.038 1451 I CB 2.102 40.149 38.000 0.078 0.000 1.311 1451 I HN 0.719 nan 8.210 nan 0.000 0.426 1452 S N 4.045 119.776 115.700 0.052 0.000 2.632 1452 S HA 0.312 4.782 4.470 0.000 0.000 0.267 1452 S C 0.944 175.574 174.600 0.049 0.000 1.276 1452 S CA -0.084 58.144 58.200 0.045 0.000 0.998 1452 S CB 1.712 64.928 63.200 0.028 0.000 0.953 1452 S HN 0.699 nan 8.310 nan 0.000 0.547 1453 S N 1.323 117.047 115.700 0.040 0.000 2.365 1453 S HA -0.156 4.314 4.470 0.000 0.000 0.225 1453 S C 1.832 176.456 174.600 0.040 0.000 1.039 1453 S CA 1.748 59.972 58.200 0.039 0.000 1.033 1453 S CB -0.536 62.680 63.200 0.026 0.000 0.887 1453 S HN 0.770 nan 8.310 nan 0.000 0.447 1454 K N 0.940 121.360 120.400 0.033 0.000 2.097 1454 K HA 0.002 4.322 4.320 0.000 0.000 0.206 1454 K C 2.303 178.925 176.600 0.037 0.000 1.049 1454 K CA 1.131 57.437 56.287 0.031 0.000 0.933 1454 K CB -0.254 32.260 32.500 0.023 0.000 0.717 1454 K HN 0.351 nan 8.250 nan 0.000 0.442 1455 A N 1.022 123.864 122.820 0.036 0.000 1.929 1455 A HA -0.140 4.180 4.320 0.000 0.000 0.216 1455 A C 2.082 179.700 177.584 0.057 0.000 1.176 1455 A CA 1.179 53.238 52.037 0.036 0.000 0.628 1455 A CB -0.307 18.710 19.000 0.028 0.000 0.816 1455 A HN 0.199 nan 8.150 nan 0.000 0.444 1456 M N -0.270 119.372 119.600 0.071 0.000 2.175 1456 M HA -0.039 4.441 4.480 0.000 0.000 0.264 1456 M C 2.210 178.569 176.300 0.098 0.000 1.063 1456 M CA 1.953 57.310 55.300 0.095 0.000 1.119 1456 M CB -0.665 31.995 32.600 0.101 0.000 1.377 1456 M HN 0.334 nan 8.290 nan 0.000 0.415 1457 S N -0.212 115.535 115.700 0.078 0.000 2.382 1457 S HA -0.067 4.403 4.470 0.000 0.000 0.228 1457 S C 1.889 176.542 174.600 0.088 0.000 1.027 1457 S CA 1.369 59.616 58.200 0.078 0.000 0.991 1457 S CB -0.438 62.797 63.200 0.057 0.000 0.823 1457 S HN 0.582 nan 8.310 nan 0.000 0.469 1458 I N 1.105 121.722 120.570 0.078 0.000 2.252 1458 I HA -0.165 4.005 4.170 0.000 0.000 0.245 1458 I C 2.425 178.617 176.117 0.126 0.000 1.102 1458 I CA 0.937 62.286 61.300 0.082 0.000 1.385 1458 I CB -0.270 37.758 38.000 0.047 0.000 1.064 1458 I HN 0.336 nan 8.210 nan 0.000 0.414 1459 M N 0.118 119.793 119.600 0.126 0.000 2.117 1459 M HA -0.214 4.266 4.480 0.000 0.000 0.262 1459 M C 2.061 178.497 176.300 0.227 0.000 1.065 1459 M CA 1.682 57.095 55.300 0.188 0.000 1.114 1459 M CB -1.716 30.976 32.600 0.155 0.000 1.361 1459 M HN 0.243 nan 8.290 nan 0.000 0.408 1460 N N 0.354 119.163 118.700 0.182 0.000 2.120 1460 N HA -0.099 4.641 4.740 0.000 0.000 0.188 1460 N C 1.642 177.243 175.510 0.152 0.000 1.024 1460 N CA 1.777 54.941 53.050 0.191 0.000 0.852 1460 N CB -0.041 38.554 38.487 0.180 0.000 1.003 1460 N HN 0.178 nan 8.380 nan 0.000 0.424 1461 S N -0.536 115.250 115.700 0.143 0.000 2.382 1461 S HA -0.086 4.384 4.470 0.000 0.000 0.228 1461 S C 1.551 176.236 174.600 0.141 0.000 1.027 1461 S CA 0.777 59.050 58.200 0.123 0.000 0.991 1461 S CB -0.496 62.771 63.200 0.113 0.000 0.823 1461 S HN 0.488 nan 8.310 nan 0.000 0.469 1462 F N 2.469 122.429 119.950 0.016 0.000 2.102 1462 F HA -0.111 4.416 4.527 0.000 0.000 0.298 1462 F C 2.073 177.856 175.800 -0.029 0.000 1.105 1462 F CA 1.040 59.039 58.000 -0.001 0.000 1.239 1462 F CB -0.714 38.284 39.000 -0.004 0.000 0.991 1462 F HN -0.024 nan 8.300 nan 0.000 0.474 1463 V N 1.060 120.824 119.914 -0.249 0.000 2.358 1463 V HA -0.291 3.829 4.120 0.000 0.000 0.246 1463 V C 2.295 178.179 176.094 -0.349 0.000 1.047 1463 V CA 2.088 64.080 62.300 -0.513 0.000 1.035 1463 V CB -0.814 30.631 31.823 -0.629 0.000 0.658 1463 V HN 0.378 nan 8.190 nan 0.000 0.452 1464 N N 0.191 118.810 118.700 -0.136 0.000 2.166 1464 N HA -0.177 4.563 4.740 0.000 0.000 0.186 1464 N C 1.666 177.191 175.510 0.026 0.000 1.019 1464 N CA 1.759 54.811 53.050 0.003 0.000 0.856 1464 N CB -0.336 38.189 38.487 0.064 0.000 0.993 1464 N HN 0.575 nan 8.380 nan 0.000 0.426 1465 D N 0.862 121.242 120.400 -0.034 0.000 2.078 1465 D HA -0.090 4.550 4.640 0.000 0.000 0.193 1465 D C 1.955 178.207 176.300 -0.080 0.000 0.990 1465 D CA 0.854 54.840 54.000 -0.023 0.000 0.827 1465 D CB -0.090 40.715 40.800 0.009 0.000 0.975 1465 D HN -0.076 nan 8.370 nan 0.000 0.451 1466 V N 0.372 120.142 119.914 -0.240 0.000 2.332 1466 V HA -0.202 3.918 4.120 0.000 0.000 0.248 1466 V C 2.305 178.312 176.094 -0.145 0.000 1.055 1466 V CA 1.777 63.930 62.300 -0.244 0.000 1.038 1466 V CB -0.859 30.694 31.823 -0.450 0.000 0.651 1466 V HN 0.250 nan 8.190 nan 0.000 0.450 1467 F N 1.197 121.007 119.950 -0.233 0.000 2.095 1467 F HA -0.236 4.291 4.527 0.000 0.000 0.298 1467 F C 2.386 178.130 175.800 -0.093 0.000 1.104 1467 F CA 2.327 60.235 58.000 -0.152 0.000 1.232 1467 F CB -0.106 38.820 39.000 -0.125 0.000 0.987 1467 F HN 0.186 nan 8.300 nan 0.000 0.475 1468 E N -0.202 120.080 120.200 0.136 0.000 2.047 1468 E HA -0.186 4.164 4.350 0.000 0.000 0.191 1468 E C 2.348 178.912 176.600 -0.061 0.000 0.987 1468 E CA 1.122 57.563 56.400 0.068 0.000 0.799 1468 E CB -0.140 29.625 29.700 0.108 0.000 0.752 1468 E HN 0.390 nan 8.360 nan 0.000 0.449 1469 R N 0.398 120.861 120.500 -0.062 0.000 2.080 1469 R HA -0.148 4.192 4.340 0.000 0.000 0.236 1469 R C 2.437 178.669 176.300 -0.113 0.000 1.137 1469 R CA 1.320 57.378 56.100 -0.070 0.000 0.943 1469 R CB -0.453 29.814 30.300 -0.054 0.000 0.846 1469 R HN 0.227 nan 8.270 nan 0.000 0.431 1470 I N 0.547 121.016 120.570 -0.169 0.000 2.142 1470 I HA -0.270 3.900 4.170 0.000 0.000 0.240 1470 I C 2.710 178.683 176.117 -0.241 0.000 1.078 1470 I CA 1.307 62.490 61.300 -0.196 0.000 1.343 1470 I CB -0.525 37.339 38.000 -0.227 0.000 1.046 1470 I HN 0.203 nan 8.210 nan 0.000 0.405 1471 A N 1.053 123.647 122.820 -0.377 0.000 1.883 1471 A HA -0.182 4.138 4.320 0.000 0.000 0.217 1471 A C 2.441 179.907 177.584 -0.196 0.000 1.186 1471 A CA 2.130 53.944 52.037 -0.371 0.000 0.624 1471 A CB -1.582 17.082 19.000 -0.560 0.000 0.822 1471 A HN 0.483 nan 8.150 nan 0.000 0.444 1472 G N -0.587 108.126 108.800 -0.144 0.000 2.476 1472 G HA2 -0.300 3.660 3.960 0.000 0.000 0.218 1472 G HA3 -0.300 3.660 3.960 0.000 0.000 0.218 1472 G C 1.476 176.326 174.900 -0.083 0.000 1.164 1472 G CA 1.490 46.541 45.100 -0.082 0.000 0.768 1472 G HN 0.578 nan 8.290 nan 0.000 0.560 1473 E N 0.831 120.979 120.200 -0.087 0.000 2.077 1473 E HA 0.039 4.389 4.350 0.000 0.000 0.193 1473 E C 2.705 179.247 176.600 -0.096 0.000 0.989 1473 E CA 1.405 57.761 56.400 -0.072 0.000 0.800 1473 E CB -0.551 29.117 29.700 -0.054 0.000 0.746 1473 E HN 0.303 nan 8.360 nan 0.000 0.452 1474 A N -0.103 122.649 122.820 -0.113 0.000 1.933 1474 A HA -0.191 4.129 4.320 0.000 0.000 0.218 1474 A C 2.410 179.916 177.584 -0.131 0.000 1.175 1474 A CA 1.913 53.879 52.037 -0.118 0.000 0.628 1474 A CB -1.049 17.871 19.000 -0.133 0.000 0.814 1474 A HN 0.327 nan 8.150 nan 0.000 0.444 1475 S N -0.418 115.211 115.700 -0.117 0.000 2.353 1475 S HA -0.232 4.238 4.470 0.000 0.000 0.222 1475 S C 2.217 176.762 174.600 -0.092 0.000 1.035 1475 S CA 1.722 59.872 58.200 -0.084 0.000 1.025 1475 S CB -0.327 62.860 63.200 -0.022 0.000 0.902 1475 S HN 0.659 nan 8.310 nan 0.000 0.440 1476 R N 0.478 120.868 120.500 -0.182 0.000 2.073 1476 R HA -0.000 4.340 4.340 0.000 0.000 0.234 1476 R C 2.464 178.325 176.300 -0.732 0.000 1.134 1476 R CA 1.540 57.344 56.100 -0.494 0.000 0.952 1476 R CB -0.750 29.254 30.300 -0.493 0.000 0.850 1476 R HN 0.381 nan 8.270 nan 0.000 0.433 1477 L N 0.642 121.645 121.223 -0.366 0.000 2.021 1477 L HA -0.307 4.033 4.340 0.000 0.000 0.215 1477 L C 2.754 179.540 176.870 -0.140 0.000 1.074 1477 L CA 1.642 56.386 54.840 -0.161 0.000 0.760 1477 L CB -0.690 41.335 42.059 -0.057 0.000 0.889 1477 L HN 0.330 nan 8.230 nan 0.000 0.433 1478 A N -1.058 121.655 122.820 -0.177 0.000 1.851 1478 A HA -0.266 4.054 4.320 0.000 0.000 0.216 1478 A C 2.113 179.591 177.584 -0.177 0.000 1.195 1478 A CA 1.713 53.642 52.037 -0.179 0.000 0.622 1478 A CB -0.970 17.879 19.000 -0.252 0.000 0.831 1478 A HN 0.461 nan 8.150 nan 0.000 0.444 1479 H N -1.649 117.320 119.070 -0.169 0.000 2.353 1479 H HA -0.199 4.357 4.556 0.000 0.000 0.298 1479 H C 2.087 177.414 175.328 -0.002 0.000 1.103 1479 H CA 2.184 58.161 56.048 -0.118 0.000 1.293 1479 H CB -0.474 29.180 29.762 -0.180 0.000 1.372 1479 H HN 0.638 nan 8.280 nan 0.000 0.501 1480 Y N 1.034 121.399 120.300 0.109 0.000 2.165 1480 Y HA -0.122 4.428 4.550 -0.000 0.000 0.286 1480 Y C 1.958 177.876 175.900 0.031 0.000 1.155 1480 Y CA 0.716 58.849 58.100 0.056 0.000 1.164 1480 Y CB -0.491 37.989 38.460 0.033 0.000 0.978 1480 Y HN 0.227 nan 8.280 nan 0.000 0.513 1481 N N 0.699 119.495 118.700 0.160 0.000 2.346 1481 N HA 0.008 4.748 4.740 0.000 0.000 0.225 1481 N C -0.302 175.233 175.510 0.042 0.000 1.144 1481 N CA 0.071 53.172 53.050 0.084 0.000 0.837 1481 N CB -0.059 38.461 38.487 0.055 0.000 1.069 1481 N HN 0.251 nan 8.380 nan 0.000 0.487 1482 K N 0.955 121.386 120.400 0.052 0.000 3.311 1482 K HA -0.200 4.120 4.320 0.000 0.000 0.270 1482 K C -0.527 176.064 176.600 -0.015 0.000 0.927 1482 K CA 0.702 57.005 56.287 0.027 0.000 0.706 1482 K CB -0.546 31.975 32.500 0.035 0.000 1.418 1482 K HN 0.167 nan 8.250 nan 0.000 0.459 1483 R N -0.572 119.890 120.500 -0.062 0.000 2.711 1483 R HA 0.284 4.624 4.340 0.000 0.000 0.284 1483 R C 0.821 177.041 176.300 -0.133 0.000 0.968 1483 R CA -0.727 55.325 56.100 -0.080 0.000 0.924 1483 R CB 1.588 31.842 30.300 -0.077 0.000 1.162 1483 R HN 0.107 nan 8.270 nan 0.000 0.465 1484 S N -0.649 114.993 115.700 -0.098 0.000 2.535 1484 S HA 0.085 4.555 4.470 0.000 0.000 0.214 1484 S C 0.375 174.914 174.600 -0.102 0.000 0.980 1484 S CA -0.006 58.132 58.200 -0.104 0.000 0.907 1484 S CB 0.491 63.657 63.200 -0.057 0.000 0.790 1484 S HN 0.494 nan 8.310 nan 0.000 0.510 1485 T N 2.499 116.998 114.554 -0.092 0.000 2.824 1485 T HA 0.527 4.877 4.350 0.000 0.000 0.282 1485 T C -0.484 174.165 174.700 -0.085 0.000 0.993 1485 T CA -0.408 61.646 62.100 -0.076 0.000 0.967 1485 T CB 1.446 70.284 68.868 -0.049 0.000 0.960 1485 T HN 0.128 nan 8.240 nan 0.000 0.441 1486 I N 4.322 124.843 120.570 -0.082 0.000 2.291 1486 I HA 0.266 4.436 4.170 0.000 0.000 0.290 1486 I C 1.170 177.248 176.117 -0.065 0.000 1.050 1486 I CA -0.363 60.886 61.300 -0.085 0.000 1.245 1486 I CB 0.776 38.720 38.000 -0.094 0.000 1.405 1486 I HN 0.738 nan 8.210 nan 0.000 0.478 1487 T N 0.788 115.307 114.554 -0.058 0.000 2.876 1487 T HA 0.224 4.574 4.350 0.000 0.000 0.277 1487 T C 1.274 175.944 174.700 -0.050 0.000 0.997 1487 T CA -0.161 61.911 62.100 -0.045 0.000 0.966 1487 T CB 1.392 70.240 68.868 -0.032 0.000 1.312 1487 T HN 0.513 nan 8.240 nan 0.000 0.598 1488 S N -0.293 115.383 115.700 -0.041 0.000 2.442 1488 S HA -0.132 4.338 4.470 0.000 0.000 0.236 1488 S C 2.037 176.615 174.600 -0.037 0.000 1.007 1488 S CA 0.758 58.932 58.200 -0.043 0.000 0.965 1488 S CB -0.678 62.503 63.200 -0.032 0.000 0.773 1488 S HN 0.752 nan 8.310 nan 0.000 0.504 1489 R N 1.799 122.281 120.500 -0.030 0.000 2.080 1489 R HA -0.077 4.263 4.340 0.000 0.000 0.236 1489 R C 2.011 178.291 176.300 -0.033 0.000 1.137 1489 R CA 1.903 57.988 56.100 -0.025 0.000 0.943 1489 R CB -0.636 29.652 30.300 -0.020 0.000 0.846 1489 R HN 0.372 nan 8.270 nan 0.000 0.431 1490 E N 0.134 120.307 120.200 -0.045 0.000 2.110 1490 E HA -0.110 4.240 4.350 0.000 0.000 0.193 1490 E C 1.820 178.381 176.600 -0.065 0.000 0.988 1490 E CA 1.092 57.458 56.400 -0.055 0.000 0.804 1490 E CB -0.164 29.491 29.700 -0.073 0.000 0.745 1490 E HN 0.298 nan 8.360 nan 0.000 0.458 1491 I N 0.789 121.315 120.570 -0.074 0.000 2.361 1491 I HA -0.239 3.931 4.170 0.000 0.000 0.251 1491 I C 2.374 178.452 176.117 -0.066 0.000 1.133 1491 I CA 1.301 62.549 61.300 -0.088 0.000 1.413 1491 I CB -0.935 37.008 38.000 -0.094 0.000 1.073 1491 I HN 0.257 nan 8.210 nan 0.000 0.424 1492 Q N 0.627 120.398 119.800 -0.047 0.000 2.016 1492 Q HA -0.171 4.169 4.340 0.000 0.000 0.200 1492 Q C 2.155 178.139 176.000 -0.027 0.000 0.978 1492 Q CA 2.357 58.141 55.803 -0.032 0.000 0.833 1492 Q CB 0.047 28.772 28.738 -0.022 0.000 0.895 1492 Q HN 0.364 nan 8.270 nan 0.000 0.427 1493 T N 0.681 115.220 114.554 -0.024 0.000 2.788 1493 T HA -0.112 4.238 4.350 0.000 0.000 0.268 1493 T C 1.744 176.432 174.700 -0.020 0.000 1.044 1493 T CA 1.056 63.147 62.100 -0.015 0.000 1.139 1493 T CB -0.395 68.469 68.868 -0.006 0.000 0.867 1493 T HN 0.474 nan 8.240 nan 0.000 0.454 1494 A N 1.016 123.814 122.820 -0.037 0.000 1.883 1494 A HA -0.096 4.224 4.320 0.000 0.000 0.217 1494 A C 2.574 180.132 177.584 -0.044 0.000 1.186 1494 A CA 1.579 53.588 52.037 -0.047 0.000 0.624 1494 A CB -1.090 17.862 19.000 -0.080 0.000 0.822 1494 A HN 0.363 nan 8.150 nan 0.000 0.444 1495 V N -0.010 119.877 119.914 -0.046 0.000 2.343 1495 V HA -0.256 3.864 4.120 0.000 0.000 0.247 1495 V C 2.654 178.734 176.094 -0.024 0.000 1.051 1495 V CA 2.161 64.438 62.300 -0.039 0.000 1.036 1495 V CB -0.796 31.005 31.823 -0.037 0.000 0.654 1495 V HN 0.512 nan 8.190 nan 0.000 0.451 1496 R N -0.402 120.088 120.500 -0.018 0.000 2.096 1496 R HA -0.098 4.242 4.340 0.000 0.000 0.235 1496 R C 2.233 178.527 176.300 -0.009 0.000 1.127 1496 R CA 1.357 57.450 56.100 -0.011 0.000 0.968 1496 R CB -0.408 29.888 30.300 -0.007 0.000 0.861 1496 R HN 0.440 nan 8.270 nan 0.000 0.440 1497 L N 0.253 121.471 121.223 -0.007 0.000 2.156 1497 L HA -0.113 4.227 4.340 0.000 0.000 0.208 1497 L C 2.255 179.122 176.870 -0.005 0.000 1.095 1497 L CA 0.870 55.709 54.840 -0.001 0.000 0.770 1497 L CB -0.198 41.865 42.059 0.007 0.000 0.914 1497 L HN 0.172 nan 8.230 nan 0.000 0.439 1498 L N -0.813 120.402 121.223 -0.013 0.000 2.145 1498 L HA 0.047 4.387 4.340 0.000 0.000 0.201 1498 L C 0.922 177.788 176.870 -0.008 0.000 1.075 1498 L CA 0.275 55.106 54.840 -0.014 0.000 0.773 1498 L CB 0.056 42.098 42.059 -0.029 0.000 0.936 1498 L HN 0.097 nan 8.230 nan 0.000 0.451 1499 L N 0.164 121.380 121.223 -0.011 0.000 2.399 1499 L HA 0.290 4.630 4.340 0.000 0.000 0.266 1499 L C -2.172 174.691 176.870 -0.011 0.000 1.114 1499 L CA -1.968 52.868 54.840 -0.005 0.000 0.804 1499 L CB -0.002 42.053 42.059 -0.007 0.000 1.146 1499 L HN -0.171 nan 8.230 nan 0.000 0.451 1500 P HA 0.102 nan 4.420 nan 0.000 0.276 1500 P C 0.775 178.052 177.300 -0.038 0.000 1.230 1500 P CA 0.000 63.088 63.100 -0.020 0.000 0.776 1500 P CB 1.155 32.845 31.700 -0.016 0.000 0.888 1501 G N 2.992 111.770 108.800 -0.036 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 1.452 176.302 174.900 -0.083 0.000 0.963 1501 G CA 1.578 46.650 45.100 -0.047 0.000 0.865 1501 G HN 0.528 nan 8.290 nan 0.000 1.379 1502 E N -0.285 119.843 120.200 -0.119 0.000 2.110 1502 E HA -0.012 4.338 4.350 0.000 0.000 0.193 1502 E C 2.543 178.928 176.600 -0.358 0.000 0.988 1502 E CA 0.755 57.010 56.400 -0.240 0.000 0.804 1502 E CB -0.371 29.194 29.700 -0.225 0.000 0.745 1502 E HN 0.320 nan 8.360 nan 0.000 0.458 1503 L N -0.071 121.031 121.223 -0.202 0.000 2.083 1503 L HA -0.023 4.317 4.340 0.000 0.000 0.209 1503 L C 2.077 178.895 176.870 -0.086 0.000 1.083 1503 L CA 1.956 56.712 54.840 -0.140 0.000 0.752 1503 L CB -1.015 41.013 42.059 -0.051 0.000 0.899 1503 L HN 0.192 nan 8.230 nan 0.000 0.433 1504 A N -1.018 121.761 122.820 -0.069 0.000 1.969 1504 A HA -0.223 4.097 4.320 0.000 0.000 0.218 1504 A C 2.408 179.984 177.584 -0.015 0.000 1.169 1504 A CA 1.643 53.661 52.037 -0.031 0.000 0.635 1504 A CB -0.471 18.514 19.000 -0.026 0.000 0.810 1504 A HN 0.435 nan 8.150 nan 0.000 0.445 1505 K N -0.514 119.861 120.400 -0.042 0.000 2.009 1505 K HA -0.231 4.090 4.320 0.000 0.000 0.210 1505 K C 1.832 178.512 176.600 0.134 0.000 1.049 1505 K CA 1.931 58.231 56.287 0.022 0.000 0.929 1505 K CB -0.436 32.061 32.500 -0.005 0.000 0.714 1505 K HN 0.763 nan 8.250 nan 0.000 0.440 1506 H N -0.830 118.242 119.070 0.004 0.000 2.428 1506 H HA -0.009 4.547 4.556 -0.000 0.000 0.296 1506 H C 2.072 177.402 175.328 0.003 0.000 1.062 1506 H CA 0.443 56.494 56.048 0.004 0.000 1.350 1506 H CB 0.117 29.883 29.762 0.007 0.000 1.403 1506 H HN 0.402 nan 8.280 nan 0.000 0.533 1507 A N 0.798 123.690 122.820 0.120 0.000 1.930 1507 A HA -0.106 4.214 4.320 0.000 0.000 0.217 1507 A C 2.573 180.180 177.584 0.038 0.000 1.175 1507 A CA 1.146 53.219 52.037 0.060 0.000 0.627 1507 A CB -0.690 18.327 19.000 0.028 0.000 0.815 1507 A HN 0.194 nan 8.150 nan 0.000 0.443 1508 V N 0.672 120.609 119.914 0.038 0.000 2.358 1508 V HA -0.223 3.897 4.120 0.000 0.000 0.246 1508 V C 3.072 179.183 176.094 0.027 0.000 1.047 1508 V CA 2.398 64.712 62.300 0.023 0.000 1.035 1508 V CB -0.652 31.183 31.823 0.021 0.000 0.658 1508 V HN 0.834 nan 8.190 nan 0.000 0.452 1509 S N -0.555 115.172 115.700 0.045 0.000 2.355 1509 S HA -0.207 4.263 4.470 0.000 0.000 0.222 1509 S C 1.893 176.505 174.600 0.020 0.000 1.031 1509 S CA 1.288 59.506 58.200 0.031 0.000 0.993 1509 S CB -0.436 62.783 63.200 0.032 0.000 0.859 1509 S HN 0.558 nan 8.310 nan 0.000 0.453 1510 E N 1.582 121.798 120.200 0.026 0.000 2.085 1510 E HA -0.079 4.271 4.350 0.000 0.000 0.194 1510 E C 2.254 178.860 176.600 0.011 0.000 0.994 1510 E CA 1.376 57.785 56.400 0.017 0.000 0.801 1510 E CB -1.139 28.576 29.700 0.025 0.000 0.743 1510 E HN 0.705 nan 8.360 nan 0.000 0.453 1511 G N 0.163 108.968 108.800 0.008 0.000 2.402 1511 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 1511 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 1511 G C 1.685 176.584 174.900 -0.002 0.000 1.162 1511 G CA 1.253 46.350 45.100 -0.005 0.000 0.777 1511 G HN 0.238 nan 8.290 nan 0.000 0.539 1512 T N 0.235 114.792 114.554 0.005 0.000 2.821 1512 T HA -0.022 4.328 4.350 0.000 0.000 0.267 1512 T C 2.206 176.916 174.700 0.016 0.000 1.046 1512 T CA 1.308 63.413 62.100 0.010 0.000 1.139 1512 T CB -0.052 68.823 68.868 0.011 0.000 0.871 1512 T HN 0.295 nan 8.240 nan 0.000 0.454 1513 K N 0.962 121.372 120.400 0.015 0.000 2.002 1513 K HA -0.041 4.279 4.320 0.000 0.000 0.209 1513 K C 2.567 179.186 176.600 0.030 0.000 1.048 1513 K CA 1.251 57.550 56.287 0.019 0.000 0.930 1513 K CB -0.301 32.207 32.500 0.012 0.000 0.714 1513 K HN 0.274 nan 8.250 nan 0.000 0.438 1514 A N 0.472 123.307 122.820 0.025 0.000 1.902 1514 A HA -0.119 4.201 4.320 0.000 0.000 0.217 1514 A C 2.229 179.846 177.584 0.055 0.000 1.181 1514 A CA 1.578 53.635 52.037 0.033 0.000 0.623 1514 A CB -0.623 18.380 19.000 0.005 0.000 0.818 1514 A HN 0.179 nan 8.150 nan 0.000 0.443 1515 V N -0.415 119.518 119.914 0.032 0.000 2.427 1515 V HA -0.204 3.916 4.120 0.000 0.000 0.248 1515 V C 2.721 178.884 176.094 0.114 0.000 1.051 1515 V CA 2.389 64.724 62.300 0.057 0.000 1.048 1515 V CB -1.052 30.782 31.823 0.019 0.000 0.666 1515 V HN 0.620 nan 8.190 nan 0.000 0.456 1516 T N -0.460 114.139 114.554 0.074 0.000 2.614 1516 T HA -0.259 4.091 4.350 0.000 0.000 0.263 1516 T C 1.978 176.726 174.700 0.079 0.000 1.055 1516 T CA 1.942 64.082 62.100 0.065 0.000 1.162 1516 T CB -0.251 68.641 68.868 0.040 0.000 0.863 1516 T HN 0.381 nan 8.240 nan 0.000 0.414 1517 K N -0.372 120.073 120.400 0.076 0.000 2.127 1517 K HA -0.223 4.098 4.320 0.000 0.000 0.208 1517 K C 2.159 178.821 176.600 0.104 0.000 1.047 1517 K CA 1.631 57.961 56.287 0.073 0.000 0.927 1517 K CB -0.323 32.217 32.500 0.067 0.000 0.716 1517 K HN 0.445 nan 8.250 nan 0.000 0.450 1518 Y N 1.167 121.470 120.300 0.006 0.000 2.089 1518 Y HA -0.221 4.329 4.550 -0.000 0.000 0.282 1518 Y C 2.227 178.130 175.900 0.005 0.000 1.139 1518 Y CA 2.333 60.437 58.100 0.006 0.000 1.123 1518 Y CB -0.712 37.752 38.460 0.006 0.000 0.980 1518 Y HN 0.012 nan 8.280 nan 0.000 0.493 1519 T N -0.173 114.437 114.554 0.092 0.000 2.737 1519 T HA -0.160 4.190 4.350 0.000 0.000 0.269 1519 T C 1.071 175.727 174.700 -0.072 0.000 1.040 1519 T CA 1.613 63.700 62.100 -0.021 0.000 1.142 1519 T CB -0.455 68.454 68.868 0.068 0.000 0.861 1519 T HN 0.223 nan 8.240 nan 0.000 0.456 1520 S N 1.684 117.364 115.700 -0.034 0.000 3.940 1520 S HA 0.649 5.119 4.470 0.000 0.000 0.210 1520 S C -0.113 174.455 174.600 -0.053 0.000 1.419 1520 S CA -0.574 57.605 58.200 -0.035 0.000 0.912 1520 S CB -0.093 63.103 63.200 -0.008 0.000 1.489 1520 S HN 0.575 nan 8.310 nan 0.000 0.469 1521 A N 2.677 125.440 122.820 -0.095 0.000 2.560 1521 A HA 0.479 4.799 4.320 0.000 0.000 0.300 1521 A C -0.243 177.271 177.584 -0.118 0.000 1.062 1521 A CA -1.303 50.677 52.037 -0.094 0.000 0.767 1521 A CB 0.911 19.851 19.000 -0.099 0.000 1.288 1521 A HN 0.525 nan 8.150 nan 0.000 0.396 1522 K N 0.000 120.353 120.400 -0.078 0.000 2.780 1522 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1522 K CA 0.000 56.244 56.287 -0.071 0.000 0.838 1522 K CB 0.000 32.473 32.500 -0.044 0.000 1.064 1522 K HN 0.000 nan 8.250 nan 0.000 0.543