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 1p3i_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 0.000 174.590 174.600 -0.017 0.000 1.055 1429 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 1429 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 1430 R N 0.745 121.233 120.500 -0.019 0.000 2.602 1430 R HA 0.744 5.085 4.340 0.001 0.000 0.237 1430 R C -0.929 175.355 176.300 -0.027 0.000 1.219 1430 R CA -0.942 55.144 56.100 -0.024 0.000 1.121 1430 R CB 0.466 30.750 30.300 -0.027 0.000 1.408 1430 R HN 0.378 nan 8.270 nan 0.000 0.559 1431 K N 1.387 121.767 120.400 -0.033 0.000 2.659 1431 K HA 0.099 4.420 4.320 0.001 0.000 0.308 1431 K C -1.498 175.074 176.600 -0.048 0.000 1.342 1431 K CA -0.116 56.149 56.287 -0.036 0.000 1.052 1431 K CB 1.021 33.505 32.500 -0.027 0.000 1.416 1431 K HN 0.620 nan 8.250 nan 0.000 0.524 1432 E N 0.817 120.977 120.200 -0.066 0.000 2.392 1432 E HA 0.351 4.701 4.350 0.001 0.000 0.259 1432 E C 0.089 176.621 176.600 -0.112 0.000 1.108 1432 E CA 0.109 56.453 56.400 -0.093 0.000 0.916 1432 E CB 0.996 30.619 29.700 -0.128 0.000 0.989 1432 E HN 0.541 nan 8.360 nan 0.000 0.432 1433 S N 0.816 116.440 115.700 -0.126 0.000 2.587 1433 S HA 0.187 4.658 4.470 0.001 0.000 0.269 1433 S C -0.748 173.802 174.600 -0.083 0.000 1.154 1433 S CA -0.746 57.391 58.200 -0.106 0.000 0.824 1433 S CB 0.194 63.390 63.200 -0.006 0.000 1.118 1433 S HN 0.521 nan 8.310 nan 0.000 0.462 1434 Y N 1.351 121.729 120.300 0.131 0.000 2.490 1434 Y HA 0.329 4.880 4.550 0.001 0.000 0.281 1434 Y C 2.473 178.511 175.900 0.230 0.000 1.174 1434 Y CA 0.342 58.601 58.100 0.266 0.000 1.295 1434 Y CB -0.439 38.127 38.460 0.176 0.000 1.062 1434 Y HN 0.871 nan 8.280 nan 0.000 0.522 1435 A N 1.344 124.290 122.820 0.211 0.000 1.915 1435 A HA -0.277 4.044 4.320 0.001 0.000 0.220 1435 A C 2.158 179.783 177.584 0.067 0.000 1.198 1435 A CA 2.432 54.544 52.037 0.125 0.000 0.647 1435 A CB -1.126 17.902 19.000 0.047 0.000 0.825 1435 A HN 0.677 nan 8.150 nan 0.000 0.456 1436 I N -4.355 116.147 120.570 -0.113 0.000 2.546 1436 I HA -0.167 4.004 4.170 0.001 0.000 0.255 1436 I C 2.178 178.188 176.117 -0.179 0.000 1.163 1436 I CA 1.417 62.583 61.300 -0.223 0.000 1.457 1436 I CB -0.563 37.170 38.000 -0.444 0.000 1.092 1436 I HN 0.347 nan 8.210 nan 0.000 0.434 1437 Y N 1.183 121.576 120.300 0.156 0.000 2.314 1437 Y HA 0.029 4.580 4.550 0.001 0.000 0.294 1437 Y C 2.691 178.682 175.900 0.151 0.000 1.119 1437 Y CA 0.766 58.959 58.100 0.154 0.000 1.179 1437 Y CB -0.631 37.937 38.460 0.180 0.000 1.025 1437 Y HN -0.086 nan 8.280 nan 0.000 0.541 1438 V N -0.531 119.568 119.914 0.309 0.000 2.295 1438 V HA -0.340 3.781 4.120 0.001 0.000 0.246 1438 V C 2.013 178.213 176.094 0.177 0.000 1.049 1438 V CA 2.018 64.451 62.300 0.221 0.000 1.024 1438 V CB -0.843 31.108 31.823 0.214 0.000 0.648 1438 V HN 0.408 nan 8.190 nan 0.000 0.447 1439 Y N 1.094 121.436 120.300 0.070 0.000 2.114 1439 Y HA -0.283 4.268 4.550 0.001 0.000 0.282 1439 Y C 2.548 178.474 175.900 0.044 0.000 1.165 1439 Y CA 1.994 60.119 58.100 0.041 0.000 1.148 1439 Y CB -0.213 38.251 38.460 0.008 0.000 0.972 1439 Y HN 0.182 nan 8.280 nan 0.000 0.504 1440 K N -0.925 119.568 120.400 0.156 0.000 2.063 1440 K HA -0.170 4.151 4.320 0.001 0.000 0.208 1440 K C 1.924 178.537 176.600 0.022 0.000 1.048 1440 K CA 1.746 58.086 56.287 0.088 0.000 0.928 1440 K CB -0.444 32.134 32.500 0.129 0.000 0.713 1440 K HN 0.192 nan 8.250 nan 0.000 0.442 1441 V N 1.630 121.574 119.914 0.049 0.000 2.515 1441 V HA -0.200 3.921 4.120 0.001 0.000 0.250 1441 V C 2.117 178.196 176.094 -0.026 0.000 1.058 1441 V CA 1.115 63.431 62.300 0.027 0.000 1.064 1441 V CB -0.396 31.464 31.823 0.061 0.000 0.675 1441 V HN 0.263 nan 8.190 nan 0.000 0.461 1442 L N 0.470 121.650 121.223 -0.072 0.000 2.042 1442 L HA -0.137 4.204 4.340 0.001 0.000 0.210 1442 L C 2.321 179.105 176.870 -0.143 0.000 1.076 1442 L CA 2.004 56.773 54.840 -0.118 0.000 0.749 1442 L CB -0.811 41.105 42.059 -0.238 0.000 0.893 1442 L HN 0.127 nan 8.230 nan 0.000 0.432 1443 K N -0.411 119.859 120.400 -0.217 0.000 2.211 1443 K HA -0.113 4.208 4.320 0.001 0.000 0.203 1443 K C 2.133 178.686 176.600 -0.079 0.000 1.050 1443 K CA 1.092 57.286 56.287 -0.155 0.000 0.945 1443 K CB -0.306 32.099 32.500 -0.159 0.000 0.732 1443 K HN 0.568 nan 8.250 nan 0.000 0.451 1444 Q N 0.375 120.136 119.800 -0.065 0.000 2.123 1444 Q HA -0.098 4.243 4.340 0.001 0.000 0.199 1444 Q C 1.941 177.889 176.000 -0.086 0.000 0.966 1444 Q CA 1.490 57.262 55.803 -0.052 0.000 0.845 1444 Q CB 0.267 28.988 28.738 -0.029 0.000 0.907 1444 Q HN 0.248 nan 8.270 nan 0.000 0.439 1445 V N -4.006 115.841 119.914 -0.110 0.000 2.825 1445 V HA 0.054 4.174 4.120 0.001 0.000 0.246 1445 V C 0.120 175.948 176.094 -0.443 0.000 1.068 1445 V CA 0.870 63.030 62.300 -0.233 0.000 1.088 1445 V CB -0.010 31.697 31.823 -0.193 0.000 0.733 1445 V HN 0.239 nan 8.190 nan 0.000 0.468 1446 H N 0.303 119.339 119.070 -0.057 0.000 2.514 1446 H HA 0.399 4.956 4.556 0.001 0.000 0.226 1446 H C -2.362 172.924 175.328 -0.069 0.000 1.421 1446 H CA -1.302 54.713 56.048 -0.054 0.000 1.394 1446 H CB 1.300 31.030 29.762 -0.053 0.000 1.701 1446 H HN 0.188 nan 8.280 nan 0.000 0.515 1447 P HA -0.233 nan 4.420 nan 0.000 0.218 1447 P C 0.718 178.021 177.300 0.005 0.000 1.150 1447 P CA 1.450 64.544 63.100 -0.009 0.000 0.841 1447 P CB 0.350 32.046 31.700 -0.008 0.000 0.784 1448 D N -2.258 118.161 120.400 0.033 0.000 2.339 1448 D HA 0.032 4.673 4.640 0.001 0.000 0.217 1448 D C 0.238 176.546 176.300 0.014 0.000 1.050 1448 D CA 0.687 54.702 54.000 0.025 0.000 0.856 1448 D CB -0.031 40.787 40.800 0.029 0.000 0.922 1448 D HN 0.195 nan 8.370 nan 0.000 0.518 1449 T N 0.482 115.041 114.554 0.009 0.000 2.829 1449 T HA 0.526 4.877 4.350 0.001 0.000 0.282 1449 T C 0.541 175.227 174.700 -0.024 0.000 0.990 1449 T CA -0.642 61.444 62.100 -0.023 0.000 1.028 1449 T CB 2.218 71.043 68.868 -0.073 0.000 0.951 1449 T HN -0.027 nan 8.240 nan 0.000 0.460 1450 G N 1.195 110.001 108.800 0.009 0.000 2.552 1450 G HA2 0.766 4.727 3.960 0.001 0.000 0.318 1450 G HA3 0.766 4.727 3.960 0.001 0.000 0.318 1450 G C -1.218 173.719 174.900 0.061 0.000 1.240 1450 G CA -0.671 44.471 45.100 0.070 0.000 1.002 1450 G HN 0.794 nan 8.290 nan 0.000 0.493 1451 I N 0.037 120.680 120.570 0.122 0.000 2.607 1451 I HA 0.388 4.558 4.170 0.001 0.000 0.290 1451 I C 0.364 176.533 176.117 0.086 0.000 1.129 1451 I CA -0.737 60.617 61.300 0.089 0.000 1.042 1451 I CB 2.058 40.123 38.000 0.108 0.000 1.242 1451 I HN 0.695 nan 8.210 nan 0.000 0.421 1452 S N 4.194 119.924 115.700 0.050 0.000 2.600 1452 S HA 0.241 4.712 4.470 0.001 0.000 0.265 1452 S C 0.994 175.617 174.600 0.039 0.000 1.325 1452 S CA -0.048 58.175 58.200 0.038 0.000 1.002 1452 S CB 1.645 64.858 63.200 0.023 0.000 0.921 1452 S HN 0.709 nan 8.310 nan 0.000 0.554 1453 S N 1.523 117.239 115.700 0.027 0.000 2.359 1453 S HA -0.143 4.328 4.470 0.001 0.000 0.223 1453 S C 1.903 176.521 174.600 0.029 0.000 1.039 1453 S CA 1.624 59.838 58.200 0.024 0.000 1.042 1453 S CB -0.549 62.658 63.200 0.012 0.000 0.915 1453 S HN 0.757 nan 8.310 nan 0.000 0.439 1454 K N 1.201 121.616 120.400 0.024 0.000 2.063 1454 K HA -0.078 4.243 4.320 0.001 0.000 0.208 1454 K C 2.387 179.006 176.600 0.031 0.000 1.048 1454 K CA 1.279 57.581 56.287 0.025 0.000 0.928 1454 K CB -0.361 32.150 32.500 0.018 0.000 0.713 1454 K HN 0.358 nan 8.250 nan 0.000 0.442 1455 A N 1.246 124.084 122.820 0.030 0.000 1.933 1455 A HA -0.183 4.137 4.320 0.001 0.000 0.218 1455 A C 2.113 179.727 177.584 0.050 0.000 1.175 1455 A CA 1.515 53.570 52.037 0.031 0.000 0.628 1455 A CB -0.371 18.643 19.000 0.023 0.000 0.814 1455 A HN 0.253 nan 8.150 nan 0.000 0.444 1456 M N -0.216 119.421 119.600 0.062 0.000 2.175 1456 M HA -0.038 4.443 4.480 0.001 0.000 0.264 1456 M C 2.191 178.544 176.300 0.090 0.000 1.063 1456 M CA 2.014 57.365 55.300 0.086 0.000 1.119 1456 M CB -0.635 32.017 32.600 0.087 0.000 1.377 1456 M HN 0.356 nan 8.290 nan 0.000 0.415 1457 S N -0.117 115.625 115.700 0.070 0.000 2.368 1457 S HA -0.075 4.396 4.470 0.001 0.000 0.224 1457 S C 1.926 176.578 174.600 0.085 0.000 1.029 1457 S CA 1.413 59.656 58.200 0.071 0.000 0.988 1457 S CB -0.465 62.766 63.200 0.050 0.000 0.838 1457 S HN 0.598 nan 8.310 nan 0.000 0.462 1458 I N 1.354 121.967 120.570 0.073 0.000 2.226 1458 I HA -0.190 3.981 4.170 0.001 0.000 0.245 1458 I C 2.478 178.668 176.117 0.121 0.000 1.100 1458 I CA 1.085 62.432 61.300 0.079 0.000 1.374 1458 I CB -0.299 37.728 38.000 0.044 0.000 1.057 1458 I HN 0.350 nan 8.210 nan 0.000 0.413 1459 M N 0.028 119.698 119.600 0.116 0.000 2.159 1459 M HA -0.215 4.266 4.480 0.001 0.000 0.263 1459 M C 2.035 178.472 176.300 0.230 0.000 1.063 1459 M CA 1.657 57.059 55.300 0.170 0.000 1.110 1459 M CB -1.708 30.974 32.600 0.137 0.000 1.374 1459 M HN 0.268 nan 8.290 nan 0.000 0.411 1460 N N 0.397 119.213 118.700 0.193 0.000 2.084 1460 N HA -0.096 4.645 4.740 0.001 0.000 0.190 1460 N C 1.610 177.236 175.510 0.193 0.000 1.030 1460 N CA 1.887 55.069 53.050 0.221 0.000 0.849 1460 N CB -0.030 38.567 38.487 0.182 0.000 1.012 1460 N HN 0.183 nan 8.380 nan 0.000 0.423 1461 S N -0.304 115.492 115.700 0.161 0.000 2.359 1461 S HA -0.121 4.350 4.470 0.001 0.000 0.224 1461 S C 1.623 176.314 174.600 0.152 0.000 1.035 1461 S CA 1.029 59.310 58.200 0.136 0.000 1.018 1461 S CB -0.617 62.655 63.200 0.120 0.000 0.876 1461 S HN 0.483 nan 8.310 nan 0.000 0.448 1462 F N 2.715 122.687 119.950 0.037 0.000 2.095 1462 F HA -0.175 4.353 4.527 0.002 0.000 0.298 1462 F C 2.128 177.926 175.800 -0.004 0.000 1.104 1462 F CA 1.245 59.255 58.000 0.018 0.000 1.232 1462 F CB -0.730 38.277 39.000 0.011 0.000 0.987 1462 F HN -0.019 nan 8.300 nan 0.000 0.475 1463 V N 0.929 120.747 119.914 -0.160 0.000 2.295 1463 V HA -0.320 3.801 4.120 0.001 0.000 0.246 1463 V C 2.372 178.303 176.094 -0.271 0.000 1.049 1463 V CA 2.164 64.220 62.300 -0.406 0.000 1.024 1463 V CB -0.916 30.568 31.823 -0.566 0.000 0.648 1463 V HN 0.399 nan 8.190 nan 0.000 0.447 1464 N N 0.156 118.827 118.700 -0.049 0.000 2.120 1464 N HA -0.200 4.541 4.740 0.001 0.000 0.188 1464 N C 1.723 177.268 175.510 0.058 0.000 1.024 1464 N CA 1.888 54.980 53.050 0.071 0.000 0.852 1464 N CB -0.350 38.205 38.487 0.114 0.000 1.003 1464 N HN 0.570 nan 8.380 nan 0.000 0.424 1465 D N 0.706 121.098 120.400 -0.012 0.000 2.084 1465 D HA -0.093 4.547 4.640 0.001 0.000 0.194 1465 D C 1.975 178.232 176.300 -0.070 0.000 0.990 1465 D CA 0.856 54.844 54.000 -0.018 0.000 0.826 1465 D CB -0.136 40.659 40.800 -0.008 0.000 0.971 1465 D HN -0.046 nan 8.370 nan 0.000 0.453 1466 V N 0.444 120.223 119.914 -0.224 0.000 2.407 1466 V HA -0.178 3.942 4.120 0.001 0.000 0.248 1466 V C 2.308 178.337 176.094 -0.109 0.000 1.055 1466 V CA 1.663 63.822 62.300 -0.234 0.000 1.049 1466 V CB -0.843 30.707 31.823 -0.454 0.000 0.662 1466 V HN 0.232 nan 8.190 nan 0.000 0.455 1467 F N 1.501 121.329 119.950 -0.204 0.000 2.095 1467 F HA -0.227 4.301 4.527 0.001 0.000 0.298 1467 F C 2.402 178.155 175.800 -0.078 0.000 1.104 1467 F CA 2.285 60.210 58.000 -0.126 0.000 1.232 1467 F CB -0.185 38.769 39.000 -0.076 0.000 0.987 1467 F HN 0.199 nan 8.300 nan 0.000 0.475 1468 E N -0.043 120.267 120.200 0.182 0.000 2.077 1468 E HA -0.211 4.140 4.350 0.001 0.000 0.193 1468 E C 2.310 178.871 176.600 -0.065 0.000 0.989 1468 E CA 1.248 57.692 56.400 0.073 0.000 0.800 1468 E CB -0.205 29.569 29.700 0.124 0.000 0.746 1468 E HN 0.461 nan 8.360 nan 0.000 0.452 1469 R N 0.394 120.855 120.500 -0.065 0.000 2.073 1469 R HA -0.103 4.238 4.340 0.001 0.000 0.234 1469 R C 2.422 178.651 176.300 -0.119 0.000 1.134 1469 R CA 1.137 57.191 56.100 -0.076 0.000 0.952 1469 R CB -0.335 29.927 30.300 -0.063 0.000 0.850 1469 R HN 0.212 nan 8.270 nan 0.000 0.433 1470 I N 0.515 120.983 120.570 -0.169 0.000 2.202 1470 I HA -0.228 3.943 4.170 0.001 0.000 0.242 1470 I C 2.636 178.607 176.117 -0.243 0.000 1.091 1470 I CA 1.161 62.345 61.300 -0.192 0.000 1.368 1470 I CB -0.386 37.489 38.000 -0.208 0.000 1.058 1470 I HN 0.175 nan 8.210 nan 0.000 0.410 1471 A N 0.859 123.449 122.820 -0.383 0.000 1.902 1471 A HA -0.147 4.174 4.320 0.001 0.000 0.217 1471 A C 2.411 179.871 177.584 -0.208 0.000 1.181 1471 A CA 1.942 53.750 52.037 -0.381 0.000 0.623 1471 A CB -1.460 17.175 19.000 -0.609 0.000 0.818 1471 A HN 0.475 nan 8.150 nan 0.000 0.443 1472 G N -0.429 108.274 108.800 -0.162 0.000 2.446 1472 G HA2 -0.264 3.697 3.960 0.001 0.000 0.217 1472 G HA3 -0.264 3.697 3.960 0.001 0.000 0.217 1472 G C 1.479 176.315 174.900 -0.107 0.000 1.168 1472 G CA 1.391 46.429 45.100 -0.105 0.000 0.771 1472 G HN 0.567 nan 8.290 nan 0.000 0.551 1473 E N 0.970 121.106 120.200 -0.105 0.000 2.150 1473 E HA 0.113 4.464 4.350 0.001 0.000 0.193 1473 E C 2.609 179.140 176.600 -0.115 0.000 0.985 1473 E CA 1.293 57.635 56.400 -0.096 0.000 0.814 1473 E CB -0.515 29.145 29.700 -0.067 0.000 0.752 1473 E HN 0.283 nan 8.360 nan 0.000 0.466 1474 A N 0.015 122.763 122.820 -0.120 0.000 1.902 1474 A HA -0.167 4.154 4.320 0.001 0.000 0.217 1474 A C 2.434 179.952 177.584 -0.109 0.000 1.181 1474 A CA 1.898 53.866 52.037 -0.114 0.000 0.623 1474 A CB -1.107 17.817 19.000 -0.127 0.000 0.818 1474 A HN 0.341 nan 8.150 nan 0.000 0.443 1475 S N -0.452 115.193 115.700 -0.091 0.000 2.359 1475 S HA -0.235 4.235 4.470 0.001 0.000 0.224 1475 S C 2.210 176.823 174.600 0.022 0.000 1.035 1475 S CA 1.737 59.932 58.200 -0.008 0.000 1.018 1475 S CB -0.346 62.860 63.200 0.009 0.000 0.876 1475 S HN 0.621 nan 8.310 nan 0.000 0.448 1476 R N 0.278 120.674 120.500 -0.174 0.000 2.073 1476 R HA 0.018 4.359 4.340 0.001 0.000 0.234 1476 R C 2.477 178.343 176.300 -0.723 0.000 1.134 1476 R CA 1.637 57.432 56.100 -0.508 0.000 0.952 1476 R CB -0.653 29.309 30.300 -0.564 0.000 0.850 1476 R HN 0.397 nan 8.270 nan 0.000 0.433 1477 L N 0.273 121.258 121.223 -0.396 0.000 2.013 1477 L HA -0.270 4.071 4.340 0.001 0.000 0.212 1477 L C 2.683 179.480 176.870 -0.123 0.000 1.073 1477 L CA 1.577 56.299 54.840 -0.198 0.000 0.753 1477 L CB -0.576 41.438 42.059 -0.076 0.000 0.890 1477 L HN 0.311 nan 8.230 nan 0.000 0.432 1478 A N -0.880 121.862 122.820 -0.130 0.000 1.877 1478 A HA -0.252 4.069 4.320 0.001 0.000 0.216 1478 A C 1.949 179.450 177.584 -0.140 0.000 1.186 1478 A CA 1.762 53.721 52.037 -0.130 0.000 0.620 1478 A CB -0.889 18.003 19.000 -0.180 0.000 0.822 1478 A HN 0.465 nan 8.150 nan 0.000 0.443 1479 H N -1.971 117.019 119.070 -0.133 0.000 2.352 1479 H HA -0.167 4.390 4.556 0.001 0.000 0.299 1479 H C 1.880 177.233 175.328 0.042 0.000 1.097 1479 H CA 2.343 58.348 56.048 -0.073 0.000 1.311 1479 H CB -0.265 29.430 29.762 -0.112 0.000 1.377 1479 H HN 0.583 nan 8.280 nan 0.000 0.504 1480 Y N 0.451 120.812 120.300 0.102 0.000 2.224 1480 Y HA -0.128 4.422 4.550 0.001 0.000 0.289 1480 Y C 1.700 177.616 175.900 0.025 0.000 1.146 1480 Y CA 0.869 59.000 58.100 0.052 0.000 1.182 1480 Y CB -0.386 38.093 38.460 0.032 0.000 0.983 1480 Y HN 0.312 nan 8.280 nan 0.000 0.524 1481 N N 0.681 119.477 118.700 0.160 0.000 2.313 1481 N HA -0.007 4.734 4.740 0.001 0.000 0.207 1481 N C -0.350 175.182 175.510 0.036 0.000 1.141 1481 N CA 0.114 53.212 53.050 0.080 0.000 0.830 1481 N CB -0.040 38.478 38.487 0.052 0.000 1.008 1481 N HN 0.263 nan 8.380 nan 0.000 0.481 1482 K N 1.009 121.432 120.400 0.038 0.000 3.451 1482 K HA -0.193 4.127 4.320 0.001 0.000 0.273 1482 K C -0.549 176.033 176.600 -0.030 0.000 0.944 1482 K CA 0.663 56.954 56.287 0.007 0.000 0.734 1482 K CB -0.671 31.841 32.500 0.020 0.000 1.437 1482 K HN 0.174 nan 8.250 nan 0.000 0.454 1483 R N -0.091 120.365 120.500 -0.073 0.000 2.686 1483 R HA 0.239 4.579 4.340 0.001 0.000 0.286 1483 R C 0.916 177.129 176.300 -0.145 0.000 0.969 1483 R CA -0.440 55.609 56.100 -0.085 0.000 0.898 1483 R CB 1.731 31.987 30.300 -0.073 0.000 1.183 1483 R HN 0.287 nan 8.270 nan 0.000 0.456 1484 S N -1.086 114.546 115.700 -0.113 0.000 2.540 1484 S HA 0.113 4.584 4.470 0.001 0.000 0.218 1484 S C 0.342 174.876 174.600 -0.110 0.000 0.977 1484 S CA -0.183 57.940 58.200 -0.128 0.000 0.918 1484 S CB 0.415 63.569 63.200 -0.078 0.000 0.806 1484 S HN 0.458 nan 8.310 nan 0.000 0.496 1485 T N 2.570 117.067 114.554 -0.093 0.000 2.824 1485 T HA 0.550 4.901 4.350 0.001 0.000 0.282 1485 T C -0.525 174.131 174.700 -0.074 0.000 0.993 1485 T CA -0.459 61.599 62.100 -0.071 0.000 0.967 1485 T CB 1.451 70.291 68.868 -0.046 0.000 0.960 1485 T HN 0.200 nan 8.240 nan 0.000 0.441 1486 I N 4.075 124.604 120.570 -0.068 0.000 2.297 1486 I HA 0.301 4.472 4.170 0.001 0.000 0.291 1486 I C 1.119 177.204 176.117 -0.053 0.000 1.033 1486 I CA -0.335 60.924 61.300 -0.069 0.000 1.253 1486 I CB 0.941 38.897 38.000 -0.075 0.000 1.396 1486 I HN 0.725 nan 8.210 nan 0.000 0.476 1487 T N 0.806 115.331 114.554 -0.048 0.000 2.919 1487 T HA 0.227 4.578 4.350 0.001 0.000 0.282 1487 T C 1.236 175.911 174.700 -0.041 0.000 1.020 1487 T CA -0.138 61.940 62.100 -0.037 0.000 0.994 1487 T CB 1.559 70.412 68.868 -0.025 0.000 1.180 1487 T HN 0.538 nan 8.240 nan 0.000 0.566 1488 S N -0.054 115.626 115.700 -0.033 0.000 2.419 1488 S HA -0.164 4.307 4.470 0.001 0.000 0.233 1488 S C 2.042 176.624 174.600 -0.030 0.000 1.016 1488 S CA 0.930 59.110 58.200 -0.034 0.000 0.974 1488 S CB -0.704 62.482 63.200 -0.023 0.000 0.786 1488 S HN 0.805 nan 8.310 nan 0.000 0.492 1489 R N 1.344 121.830 120.500 -0.024 0.000 2.092 1489 R HA -0.033 4.308 4.340 0.001 0.000 0.231 1489 R C 1.981 178.265 176.300 -0.028 0.000 1.119 1489 R CA 1.537 57.625 56.100 -0.020 0.000 0.970 1489 R CB -0.277 30.015 30.300 -0.014 0.000 0.864 1489 R HN 0.356 nan 8.270 nan 0.000 0.440 1490 E N 0.253 120.430 120.200 -0.039 0.000 2.106 1490 E HA -0.104 4.246 4.350 0.001 0.000 0.192 1490 E C 1.747 178.311 176.600 -0.060 0.000 0.984 1490 E CA 0.924 57.294 56.400 -0.050 0.000 0.806 1490 E CB -0.079 29.582 29.700 -0.065 0.000 0.750 1490 E HN 0.277 nan 8.360 nan 0.000 0.458 1491 I N 0.775 121.305 120.570 -0.066 0.000 2.286 1491 I HA -0.255 3.916 4.170 0.001 0.000 0.248 1491 I C 2.389 178.471 176.117 -0.058 0.000 1.115 1491 I CA 1.380 62.634 61.300 -0.078 0.000 1.392 1491 I CB -0.975 36.977 38.000 -0.081 0.000 1.065 1491 I HN 0.258 nan 8.210 nan 0.000 0.418 1492 Q N 0.494 120.270 119.800 -0.041 0.000 2.079 1492 Q HA -0.164 4.177 4.340 0.001 0.000 0.200 1492 Q C 2.108 178.095 176.000 -0.023 0.000 0.974 1492 Q CA 2.196 57.982 55.803 -0.027 0.000 0.840 1492 Q CB 0.097 28.825 28.738 -0.017 0.000 0.898 1492 Q HN 0.409 nan 8.270 nan 0.000 0.430 1493 T N 0.459 114.999 114.554 -0.022 0.000 2.821 1493 T HA -0.060 4.291 4.350 0.001 0.000 0.267 1493 T C 1.761 176.449 174.700 -0.020 0.000 1.046 1493 T CA 1.008 63.100 62.100 -0.014 0.000 1.139 1493 T CB -0.320 68.544 68.868 -0.007 0.000 0.871 1493 T HN 0.449 nan 8.240 nan 0.000 0.454 1494 A N 1.027 123.825 122.820 -0.037 0.000 1.908 1494 A HA -0.060 4.260 4.320 0.001 0.000 0.218 1494 A C 2.565 180.124 177.584 -0.043 0.000 1.181 1494 A CA 1.299 53.308 52.037 -0.047 0.000 0.627 1494 A CB -1.049 17.905 19.000 -0.076 0.000 0.818 1494 A HN 0.351 nan 8.150 nan 0.000 0.445 1495 V N -0.023 119.865 119.914 -0.043 0.000 2.407 1495 V HA -0.245 3.876 4.120 0.001 0.000 0.248 1495 V C 2.655 178.736 176.094 -0.022 0.000 1.055 1495 V CA 2.131 64.410 62.300 -0.036 0.000 1.049 1495 V CB -0.738 31.066 31.823 -0.032 0.000 0.662 1495 V HN 0.514 nan 8.190 nan 0.000 0.455 1496 R N -0.625 119.865 120.500 -0.017 0.000 2.115 1496 R HA -0.060 4.281 4.340 0.001 0.000 0.230 1496 R C 2.225 178.520 176.300 -0.008 0.000 1.111 1496 R CA 1.218 57.312 56.100 -0.010 0.000 0.976 1496 R CB -0.312 29.984 30.300 -0.006 0.000 0.870 1496 R HN 0.434 nan 8.270 nan 0.000 0.445 1497 L N 0.187 121.406 121.223 -0.008 0.000 2.109 1497 L HA -0.108 4.232 4.340 0.001 0.000 0.207 1497 L C 2.079 178.945 176.870 -0.006 0.000 1.086 1497 L CA 0.976 55.814 54.840 -0.003 0.000 0.760 1497 L CB -0.088 41.972 42.059 0.003 0.000 0.910 1497 L HN 0.161 nan 8.230 nan 0.000 0.437 1498 L N -1.073 120.141 121.223 -0.014 0.000 2.354 1498 L HA 0.106 4.447 4.340 0.001 0.000 0.212 1498 L C 0.583 177.447 176.870 -0.009 0.000 1.091 1498 L CA 0.048 54.879 54.840 -0.015 0.000 0.828 1498 L CB 0.182 42.224 42.059 -0.029 0.000 0.973 1498 L HN 0.086 nan 8.230 nan 0.000 0.461 1499 L N 0.097 121.314 121.223 -0.010 0.000 2.334 1499 L HA 0.409 4.750 4.340 0.001 0.000 0.275 1499 L C -2.210 174.655 176.870 -0.009 0.000 1.036 1499 L CA -2.035 52.801 54.840 -0.005 0.000 0.807 1499 L CB 0.775 42.831 42.059 -0.006 0.000 1.231 1499 L HN -0.234 nan 8.230 nan 0.000 0.438 1500 P HA 0.102 nan 4.420 nan 0.000 0.275 1500 P C 0.736 178.016 177.300 -0.033 0.000 1.228 1500 P CA -0.082 63.008 63.100 -0.016 0.000 0.786 1500 P CB 0.883 32.576 31.700 -0.011 0.000 0.927 1501 G N 2.116 110.896 108.800 -0.034 0.000 3.984 1501 G HA2 -0.419 3.541 3.960 0.001 0.000 0.253 1501 G HA3 -0.419 3.541 3.960 0.001 0.000 0.253 1501 G C 1.421 176.270 174.900 -0.086 0.000 0.873 1501 G CA 1.516 46.587 45.100 -0.048 0.000 0.733 1501 G HN 0.529 nan 8.290 nan 0.000 1.445 1502 E N -0.315 119.809 120.200 -0.125 0.000 2.097 1502 E HA -0.090 4.261 4.350 0.001 0.000 0.196 1502 E C 2.625 179.017 176.600 -0.346 0.000 1.000 1502 E CA 0.982 57.226 56.400 -0.259 0.000 0.804 1502 E CB -0.471 29.072 29.700 -0.261 0.000 0.740 1502 E HN 0.301 nan 8.360 nan 0.000 0.454 1503 L N 0.074 121.182 121.223 -0.192 0.000 2.013 1503 L HA -0.189 4.152 4.340 0.001 0.000 0.212 1503 L C 2.167 178.996 176.870 -0.069 0.000 1.073 1503 L CA 2.181 56.954 54.840 -0.112 0.000 0.753 1503 L CB -1.195 40.842 42.059 -0.036 0.000 0.890 1503 L HN 0.205 nan 8.230 nan 0.000 0.432 1504 A N -0.967 121.817 122.820 -0.059 0.000 1.902 1504 A HA -0.272 4.048 4.320 0.001 0.000 0.217 1504 A C 2.430 180.007 177.584 -0.013 0.000 1.181 1504 A CA 1.977 53.997 52.037 -0.027 0.000 0.623 1504 A CB -0.553 18.432 19.000 -0.025 0.000 0.818 1504 A HN 0.455 nan 8.150 nan 0.000 0.443 1505 K N -0.680 119.696 120.400 -0.040 0.000 1.991 1505 K HA -0.244 4.077 4.320 0.001 0.000 0.212 1505 K C 1.887 178.566 176.600 0.132 0.000 1.049 1505 K CA 1.963 58.262 56.287 0.020 0.000 0.932 1505 K CB -0.478 32.017 32.500 -0.008 0.000 0.717 1505 K HN 0.767 nan 8.250 nan 0.000 0.441 1506 H N -0.652 118.421 119.070 0.005 0.000 2.389 1506 H HA -0.056 4.500 4.556 0.001 0.000 0.299 1506 H C 2.139 177.469 175.328 0.004 0.000 1.081 1506 H CA 0.549 56.600 56.048 0.005 0.000 1.345 1506 H CB 0.040 29.807 29.762 0.008 0.000 1.393 1506 H HN 0.429 nan 8.280 nan 0.000 0.520 1507 A N 0.831 123.726 122.820 0.124 0.000 1.902 1507 A HA -0.138 4.183 4.320 0.001 0.000 0.217 1507 A C 2.623 180.232 177.584 0.042 0.000 1.181 1507 A CA 1.474 53.549 52.037 0.063 0.000 0.623 1507 A CB -0.811 18.209 19.000 0.033 0.000 0.818 1507 A HN 0.201 nan 8.150 nan 0.000 0.443 1508 V N -0.387 119.551 119.914 0.040 0.000 2.343 1508 V HA -0.216 3.905 4.120 0.001 0.000 0.247 1508 V C 2.835 178.947 176.094 0.031 0.000 1.051 1508 V CA 2.278 64.594 62.300 0.026 0.000 1.036 1508 V CB -0.741 31.096 31.823 0.023 0.000 0.654 1508 V HN 0.699 nan 8.190 nan 0.000 0.451 1509 S N -0.427 115.304 115.700 0.051 0.000 2.359 1509 S HA -0.255 4.216 4.470 0.001 0.000 0.223 1509 S C 2.039 176.652 174.600 0.022 0.000 1.039 1509 S CA 1.887 60.109 58.200 0.037 0.000 1.042 1509 S CB -0.304 62.923 63.200 0.045 0.000 0.915 1509 S HN 0.637 nan 8.310 nan 0.000 0.439 1510 E N 0.496 120.712 120.200 0.027 0.000 2.077 1510 E HA -0.072 4.279 4.350 0.001 0.000 0.193 1510 E C 2.269 178.876 176.600 0.011 0.000 0.989 1510 E CA 1.165 57.574 56.400 0.016 0.000 0.800 1510 E CB -1.125 28.588 29.700 0.022 0.000 0.746 1510 E HN 0.652 nan 8.360 nan 0.000 0.452 1511 G N 0.699 109.505 108.800 0.010 0.000 2.433 1511 G HA2 -0.262 3.698 3.960 0.001 0.000 0.216 1511 G HA3 -0.262 3.698 3.960 0.001 0.000 0.216 1511 G C 1.730 176.632 174.900 0.004 0.000 1.186 1511 G CA 1.482 46.582 45.100 -0.001 0.000 0.779 1511 G HN 0.238 nan 8.290 nan 0.000 0.543 1512 T N 0.223 114.783 114.554 0.009 0.000 2.788 1512 T HA -0.089 4.262 4.350 0.001 0.000 0.268 1512 T C 2.220 176.932 174.700 0.020 0.000 1.044 1512 T CA 1.580 63.688 62.100 0.014 0.000 1.139 1512 T CB -0.129 68.747 68.868 0.014 0.000 0.867 1512 T HN 0.402 nan 8.240 nan 0.000 0.454 1513 K N 0.940 121.351 120.400 0.017 0.000 2.057 1513 K HA -0.020 4.301 4.320 0.001 0.000 0.207 1513 K C 2.438 179.056 176.600 0.031 0.000 1.049 1513 K CA 1.242 57.541 56.287 0.019 0.000 0.931 1513 K CB -0.270 32.237 32.500 0.011 0.000 0.714 1513 K HN 0.282 nan 8.250 nan 0.000 0.440 1514 A N 0.391 123.227 122.820 0.027 0.000 1.968 1514 A HA -0.051 4.270 4.320 0.001 0.000 0.217 1514 A C 2.140 179.764 177.584 0.066 0.000 1.169 1514 A CA 1.210 53.269 52.037 0.037 0.000 0.638 1514 A CB -0.295 18.709 19.000 0.008 0.000 0.812 1514 A HN 0.175 nan 8.150 nan 0.000 0.446 1515 V N -0.644 119.302 119.914 0.053 0.000 2.379 1515 V HA -0.172 3.948 4.120 0.001 0.000 0.245 1515 V C 2.716 178.886 176.094 0.126 0.000 1.044 1515 V CA 2.341 64.696 62.300 0.091 0.000 1.036 1515 V CB -1.078 30.775 31.823 0.050 0.000 0.664 1515 V HN 0.566 nan 8.190 nan 0.000 0.453 1516 T N -0.379 114.220 114.554 0.076 0.000 2.652 1516 T HA -0.278 4.073 4.350 0.001 0.000 0.267 1516 T C 1.989 176.727 174.700 0.064 0.000 1.039 1516 T CA 1.991 64.126 62.100 0.058 0.000 1.153 1516 T CB -0.226 68.663 68.868 0.035 0.000 0.863 1516 T HN 0.357 nan 8.240 nan 0.000 0.428 1517 K N -0.429 120.014 120.400 0.071 0.000 2.147 1517 K HA -0.138 4.182 4.320 0.001 0.000 0.205 1517 K C 2.157 178.814 176.600 0.095 0.000 1.049 1517 K CA 1.161 57.488 56.287 0.067 0.000 0.936 1517 K CB -0.234 32.304 32.500 0.064 0.000 0.722 1517 K HN 0.413 nan 8.250 nan 0.000 0.446 1518 Y N 1.089 121.392 120.300 0.004 0.000 2.200 1518 Y HA -0.189 4.361 4.550 0.001 0.000 0.290 1518 Y C 2.118 178.020 175.900 0.003 0.000 1.137 1518 Y CA 1.920 60.023 58.100 0.004 0.000 1.163 1518 Y CB -0.469 37.994 38.460 0.004 0.000 0.988 1518 Y HN -0.016 nan 8.280 nan 0.000 0.518 1519 T N -0.472 114.079 114.554 -0.006 0.000 2.737 1519 T HA -0.115 4.235 4.350 0.001 0.000 0.265 1519 T C 1.127 175.762 174.700 -0.109 0.000 1.038 1519 T CA 1.558 63.601 62.100 -0.095 0.000 1.144 1519 T CB -0.437 68.439 68.868 0.014 0.000 0.866 1519 T HN 0.178 nan 8.240 nan 0.000 0.434 1520 S N 1.928 117.597 115.700 -0.052 0.000 4.175 1520 S HA 0.601 5.072 4.470 0.001 0.000 0.193 1520 S C -0.091 174.474 174.600 -0.059 0.000 1.373 1520 S CA -0.516 57.658 58.200 -0.044 0.000 0.908 1520 S CB -0.542 62.648 63.200 -0.016 0.000 1.547 1520 S HN 0.594 nan 8.310 nan 0.000 0.440 1521 A N 2.691 125.451 122.820 -0.100 0.000 2.572 1521 A HA 0.449 4.769 4.320 0.001 0.000 0.303 1521 A C -0.224 177.285 177.584 -0.126 0.000 1.059 1521 A CA -1.301 50.677 52.037 -0.098 0.000 0.788 1521 A CB 0.922 19.865 19.000 -0.095 0.000 1.282 1521 A HN 0.507 nan 8.150 nan 0.000 0.397 1522 K N 0.000 120.350 120.400 -0.083 0.000 2.780 1522 K HA 0.000 4.321 4.320 0.001 0.000 0.191 1522 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 1522 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 1522 K HN 0.000 nan 8.250 nan 0.000 0.543