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 2yvi_1_A DATA FIRST_RESID 1397 DATA SEQUENCE SLSGTEQAEM KMAVISEHLG LSWAELAREL QFSVEDINRI RVENPNSLLE DATA SEQUENCE QSVALLNLWV IREGQNANME NLYTALQSID RGEIVNMLE 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 1397 S HA 0.000 nan 4.470 nan 0.000 0.327 1397 S C 0.000 174.611 174.600 0.018 0.000 1.055 1397 S CA 0.000 58.209 58.200 0.014 0.000 1.107 1397 S CB 0.000 63.209 63.200 0.015 0.000 0.593 1398 L N 2.987 124.221 121.223 0.018 0.000 2.456 1398 L HA 0.357 4.697 4.340 0.000 0.000 0.272 1398 L C 1.768 178.656 176.870 0.030 0.000 1.189 1398 L CA 1.245 56.098 54.840 0.022 0.000 0.846 1398 L CB 1.071 43.141 42.059 0.018 0.000 1.111 1398 L HN 0.863 nan 8.230 nan 0.000 0.475 1399 S N 0.899 116.621 115.700 0.037 0.000 2.547 1399 S HA -0.014 4.456 4.470 0.000 0.000 0.235 1399 S C 1.287 175.921 174.600 0.058 0.000 0.980 1399 S CA 0.440 58.672 58.200 0.053 0.000 0.941 1399 S CB -0.456 62.780 63.200 0.059 0.000 0.763 1399 S HN 0.819 nan 8.310 nan 0.000 0.532 1400 G N 0.862 109.685 108.800 0.038 0.000 3.126 1400 G HA2 0.289 4.249 3.960 0.000 0.000 0.224 1400 G HA3 0.289 4.249 3.960 0.000 0.000 0.224 1400 G C 1.006 175.916 174.900 0.016 0.000 1.142 1400 G CA 0.546 45.658 45.100 0.020 0.000 0.759 1400 G HN 0.669 nan 8.290 nan 0.000 0.550 1401 T N -2.236 112.333 114.554 0.024 0.000 3.051 1401 T HA 0.154 4.504 4.350 0.000 0.000 0.254 1401 T C 0.729 175.447 174.700 0.031 0.000 0.916 1401 T CA 0.182 62.298 62.100 0.026 0.000 0.894 1401 T CB -0.031 68.847 68.868 0.016 0.000 1.251 1401 T HN 0.401 nan 8.240 nan 0.000 0.517 1402 E N 3.004 123.223 120.200 0.032 0.000 2.442 1402 E HA 0.084 4.434 4.350 0.000 0.000 0.262 1402 E C -0.386 176.239 176.600 0.041 0.000 1.004 1402 E CA -0.272 56.148 56.400 0.034 0.000 0.928 1402 E CB 0.105 29.825 29.700 0.033 0.000 0.937 1402 E HN 0.178 nan 8.360 nan 0.000 0.446 1403 Q N 0.377 120.199 119.800 0.037 0.000 2.481 1403 Q HA -0.334 4.006 4.340 0.000 0.000 0.272 1403 Q C 1.007 177.036 176.000 0.049 0.000 1.157 1403 Q CA 1.018 56.845 55.803 0.041 0.000 0.935 1403 Q CB -2.289 26.475 28.738 0.043 0.000 1.338 1403 Q HN 0.810 nan 8.270 nan 0.000 0.494 1404 A N 0.402 123.252 122.820 0.049 0.000 1.917 1404 A HA -0.259 4.061 4.320 0.000 0.000 0.219 1404 A C 1.962 179.585 177.584 0.064 0.000 1.182 1404 A CA 1.891 53.966 52.037 0.063 0.000 0.633 1404 A CB -0.328 18.715 19.000 0.073 0.000 0.819 1404 A HN 0.558 nan 8.150 nan 0.000 0.448 1405 E N -0.770 119.461 120.200 0.052 0.000 2.023 1405 E HA -0.262 4.088 4.350 0.000 0.000 0.196 1405 E C 2.081 178.708 176.600 0.045 0.000 1.003 1405 E CA 1.670 58.097 56.400 0.046 0.000 0.809 1405 E CB -0.245 29.475 29.700 0.034 0.000 0.755 1405 E HN 0.672 nan 8.360 nan 0.000 0.449 1406 M N 0.432 120.058 119.600 0.043 0.000 2.117 1406 M HA -0.184 4.296 4.480 0.000 0.000 0.262 1406 M C 1.921 178.252 176.300 0.051 0.000 1.065 1406 M CA 1.642 56.968 55.300 0.043 0.000 1.114 1406 M CB 0.038 32.661 32.600 0.038 0.000 1.361 1406 M HN -0.052 nan 8.290 nan 0.000 0.408 1407 K N 0.000 120.437 120.400 0.061 0.000 2.026 1407 K HA -0.117 4.203 4.320 0.000 0.000 0.208 1407 K C 1.910 178.550 176.600 0.066 0.000 1.048 1407 K CA 1.804 58.136 56.287 0.076 0.000 0.929 1407 K CB -0.250 32.310 32.500 0.099 0.000 0.713 1407 K HN 0.450 nan 8.250 nan 0.000 0.439 1408 M N 0.281 119.915 119.600 0.057 0.000 2.229 1408 M HA -0.088 4.392 4.480 0.000 0.000 0.264 1408 M C 2.353 178.680 176.300 0.045 0.000 1.063 1408 M CA 1.103 56.431 55.300 0.047 0.000 1.114 1408 M CB -0.222 32.419 32.600 0.068 0.000 1.387 1408 M HN 0.210 nan 8.290 nan 0.000 0.420 1409 A N -0.052 122.796 122.820 0.047 0.000 1.902 1409 A HA -0.099 4.221 4.320 0.000 0.000 0.217 1409 A C 2.200 179.823 177.584 0.065 0.000 1.181 1409 A CA 1.543 53.606 52.037 0.044 0.000 0.623 1409 A CB -0.888 18.135 19.000 0.039 0.000 0.818 1409 A HN 0.286 nan 8.150 nan 0.000 0.443 1410 V N 0.189 120.149 119.914 0.077 0.000 2.358 1410 V HA -0.249 3.871 4.120 0.000 0.000 0.246 1410 V C 2.421 178.605 176.094 0.151 0.000 1.047 1410 V CA 1.941 64.314 62.300 0.121 0.000 1.035 1410 V CB -0.684 31.174 31.823 0.058 0.000 0.658 1410 V HN 0.565 nan 8.190 nan 0.000 0.452 1411 I N 1.114 121.734 120.570 0.083 0.000 2.208 1411 I HA -0.266 3.904 4.170 0.000 0.000 0.245 1411 I C 2.711 178.886 176.117 0.096 0.000 1.097 1411 I CA 1.957 63.303 61.300 0.076 0.000 1.363 1411 I CB -0.494 37.531 38.000 0.041 0.000 1.051 1411 I HN 0.502 nan 8.210 nan 0.000 0.413 1412 S N 0.229 115.967 115.700 0.063 0.000 2.399 1412 S HA -0.162 4.308 4.470 0.000 0.000 0.231 1412 S C 1.819 176.443 174.600 0.041 0.000 1.022 1412 S CA 0.918 59.138 58.200 0.033 0.000 0.983 1412 S CB -0.322 62.876 63.200 -0.003 0.000 0.803 1412 S HN 0.406 nan 8.310 nan 0.000 0.480 1413 E N 0.887 121.130 120.200 0.072 0.000 2.152 1413 E HA -0.065 4.285 4.350 0.000 0.000 0.192 1413 E C 1.767 178.339 176.600 -0.047 0.000 0.983 1413 E CA 0.971 57.380 56.400 0.014 0.000 0.818 1413 E CB -0.343 29.372 29.700 0.025 0.000 0.758 1413 E HN 0.767 nan 8.360 nan 0.000 0.467 1414 H N -0.287 118.792 119.070 0.015 0.000 2.595 1414 H HA 0.167 4.723 4.556 -0.000 0.000 0.265 1414 H C 2.283 177.630 175.328 0.032 0.000 0.953 1414 H CA -0.020 56.040 56.048 0.020 0.000 1.197 1414 H CB 0.563 30.334 29.762 0.015 0.000 1.438 1414 H HN 0.069 nan 8.280 nan 0.000 0.531 1415 L N 0.384 121.697 121.223 0.150 0.000 2.012 1415 L HA -0.166 4.174 4.340 0.000 0.000 0.210 1415 L C 1.821 178.770 176.870 0.133 0.000 1.073 1415 L CA 1.207 56.129 54.840 0.136 0.000 0.748 1415 L CB -0.638 41.515 42.059 0.156 0.000 0.891 1415 L HN 0.439 nan 8.230 nan 0.000 0.431 1416 G N -0.243 108.632 108.800 0.125 0.000 2.596 1416 G HA2 -0.398 3.562 3.960 0.000 0.000 0.295 1416 G HA3 -0.398 3.562 3.960 0.000 0.000 0.295 1416 G C 0.644 175.659 174.900 0.191 0.000 1.240 1416 G CA 0.431 45.604 45.100 0.121 0.000 0.985 1416 G HN 0.265 nan 8.290 nan 0.000 0.555 1417 L N 1.004 122.290 121.223 0.104 0.000 2.353 1417 L HA -0.034 4.306 4.340 0.000 0.000 0.220 1417 L C 2.955 179.799 176.870 -0.045 0.000 1.133 1417 L CA 1.559 56.424 54.840 0.043 0.000 0.798 1417 L CB -0.354 41.705 42.059 -0.000 0.000 0.922 1417 L HN 0.465 nan 8.230 nan 0.000 0.445 1418 S N -0.367 115.342 115.700 0.016 0.000 2.515 1418 S HA -0.120 4.350 4.470 0.000 0.000 0.231 1418 S C 1.616 176.206 174.600 -0.016 0.000 0.987 1418 S CA 0.577 58.766 58.200 -0.018 0.000 0.936 1418 S CB -0.249 62.966 63.200 0.025 0.000 0.766 1418 S HN 0.658 nan 8.310 nan 0.000 0.528 1419 W N 2.223 123.511 121.300 -0.020 0.000 2.342 1419 W HA -0.106 4.554 4.660 -0.000 0.000 0.297 1419 W C 1.813 178.309 176.519 -0.038 0.000 1.213 1419 W CA 0.927 58.250 57.345 -0.037 0.000 1.251 1419 W CB -1.008 28.425 29.460 -0.046 0.000 1.136 1419 W HN 0.297 nan 8.180 nan 0.000 0.526 1420 A N 1.262 123.441 122.820 -1.068 0.000 1.930 1420 A HA -0.223 4.097 4.320 0.000 0.000 0.217 1420 A C 2.114 179.474 177.584 -0.373 0.000 1.175 1420 A CA 1.814 53.241 52.037 -1.018 0.000 0.627 1420 A CB -0.993 17.308 19.000 -1.165 0.000 0.815 1420 A HN 0.489 nan 8.150 nan 0.000 0.443 1421 E N -0.583 119.458 120.200 -0.264 0.000 2.106 1421 E HA -0.171 4.179 4.350 0.000 0.000 0.192 1421 E C 1.894 178.466 176.600 -0.047 0.000 0.984 1421 E CA 1.139 57.464 56.400 -0.124 0.000 0.806 1421 E CB -0.151 29.491 29.700 -0.097 0.000 0.750 1421 E HN 0.462 nan 8.360 nan 0.000 0.458 1422 L N 0.876 122.084 121.223 -0.024 0.000 2.017 1422 L HA -0.105 4.235 4.340 0.000 0.000 0.208 1422 L C 2.274 179.195 176.870 0.085 0.000 1.073 1422 L CA 2.165 57.022 54.840 0.029 0.000 0.745 1422 L CB -0.685 41.400 42.059 0.042 0.000 0.894 1422 L HN 0.143 nan 8.230 nan 0.000 0.432 1423 A N -0.244 122.639 122.820 0.105 0.000 1.908 1423 A HA -0.252 4.068 4.320 0.000 0.000 0.218 1423 A C 2.398 180.149 177.584 0.279 0.000 1.181 1423 A CA 2.037 54.203 52.037 0.215 0.000 0.627 1423 A CB -0.589 18.495 19.000 0.140 0.000 0.818 1423 A HN 0.546 nan 8.150 nan 0.000 0.445 1424 R N -0.994 119.578 120.500 0.121 0.000 2.081 1424 R HA -0.139 4.201 4.340 0.000 0.000 0.235 1424 R C 2.230 178.585 176.300 0.093 0.000 1.131 1424 R CA 1.436 57.593 56.100 0.096 0.000 0.960 1424 R CB -0.313 30.000 30.300 0.022 0.000 0.856 1424 R HN 0.569 nan 8.270 nan 0.000 0.436 1425 E N 1.260 121.504 120.200 0.073 0.000 2.160 1425 E HA -0.123 4.227 4.350 0.000 0.000 0.195 1425 E C 1.473 178.121 176.600 0.080 0.000 0.991 1425 E CA 1.095 57.529 56.400 0.057 0.000 0.810 1425 E CB -0.081 29.641 29.700 0.037 0.000 0.742 1425 E HN 0.274 nan 8.360 nan 0.000 0.466 1426 L N 0.043 121.353 121.223 0.145 0.000 2.627 1426 L HA 0.113 4.453 4.340 0.000 0.000 0.233 1426 L C 0.319 177.226 176.870 0.062 0.000 1.144 1426 L CA 0.314 55.256 54.840 0.170 0.000 0.892 1426 L CB -0.245 42.024 42.059 0.350 0.000 1.039 1426 L HN 0.164 nan 8.230 nan 0.000 0.442 1427 Q N -1.500 118.340 119.800 0.067 0.000 2.504 1427 Q HA -0.202 4.138 4.340 0.000 0.000 0.274 1427 Q C -0.393 175.561 176.000 -0.076 0.000 1.103 1427 Q CA 0.356 56.151 55.803 -0.013 0.000 0.962 1427 Q CB -1.842 26.858 28.738 -0.064 0.000 1.322 1427 Q HN 0.300 nan 8.270 nan 0.000 0.500 1428 F N 1.025 121.023 119.950 0.081 0.000 2.389 1428 F HA 0.250 4.777 4.527 0.000 0.000 0.337 1428 F C 1.434 177.272 175.800 0.064 0.000 1.112 1428 F CA 0.188 58.241 58.000 0.088 0.000 1.192 1428 F CB 0.912 39.984 39.000 0.120 0.000 1.185 1428 F HN 0.060 nan 8.300 nan 0.000 0.552 1429 S N 1.172 117.011 115.700 0.231 0.000 2.600 1429 S HA 0.176 4.646 4.470 0.000 0.000 0.265 1429 S C 1.153 175.838 174.600 0.141 0.000 1.325 1429 S CA -0.399 57.886 58.200 0.142 0.000 1.002 1429 S CB 1.177 64.440 63.200 0.105 0.000 0.921 1429 S HN 0.661 nan 8.310 nan 0.000 0.554 1430 V N -0.991 118.976 119.914 0.090 0.000 2.490 1430 V HA -0.093 4.027 4.120 0.000 0.000 0.250 1430 V C 2.066 178.207 176.094 0.079 0.000 1.061 1430 V CA 1.844 64.186 62.300 0.070 0.000 1.064 1430 V CB -1.503 30.346 31.823 0.042 0.000 0.670 1430 V HN 0.817 nan 8.190 nan 0.000 0.461 1431 E N 0.951 121.199 120.200 0.081 0.000 2.051 1431 E HA -0.150 4.200 4.350 0.000 0.000 0.192 1431 E C 2.066 178.725 176.600 0.098 0.000 0.991 1431 E CA 1.668 58.114 56.400 0.077 0.000 0.799 1431 E CB -0.427 29.313 29.700 0.067 0.000 0.748 1431 E HN 0.635 nan 8.360 nan 0.000 0.449 1432 D N 0.091 120.570 120.400 0.132 0.000 2.117 1432 D HA -0.114 4.526 4.640 0.000 0.000 0.197 1432 D C 2.010 178.399 176.300 0.147 0.000 0.987 1432 D CA 0.830 54.921 54.000 0.152 0.000 0.829 1432 D CB -0.078 40.871 40.800 0.248 0.000 0.961 1432 D HN 0.198 nan 8.370 nan 0.000 0.460 1433 I N 1.180 121.852 120.570 0.171 0.000 2.226 1433 I HA -0.229 3.941 4.170 0.000 0.000 0.245 1433 I C 2.118 178.375 176.117 0.233 0.000 1.100 1433 I CA 0.748 62.182 61.300 0.223 0.000 1.374 1433 I CB -0.214 37.859 38.000 0.122 0.000 1.057 1433 I HN -0.041 nan 8.210 nan 0.000 0.413 1434 N N 0.707 119.491 118.700 0.140 0.000 2.244 1434 N HA -0.165 4.575 4.740 0.000 0.000 0.183 1434 N C 1.930 177.504 175.510 0.107 0.000 1.016 1434 N CA 0.872 53.993 53.050 0.118 0.000 0.866 1434 N CB -0.226 38.305 38.487 0.074 0.000 0.980 1434 N HN 0.350 nan 8.380 nan 0.000 0.430 1435 R N 1.101 121.656 120.500 0.092 0.000 2.081 1435 R HA 0.005 4.345 4.340 0.000 0.000 0.235 1435 R C 2.202 178.530 176.300 0.045 0.000 1.131 1435 R CA 0.885 57.021 56.100 0.061 0.000 0.960 1435 R CB -0.171 30.162 30.300 0.054 0.000 0.856 1435 R HN 0.137 nan 8.270 nan 0.000 0.436 1436 I N 0.433 121.036 120.570 0.055 0.000 2.226 1436 I HA -0.295 3.875 4.170 0.000 0.000 0.245 1436 I C 2.508 178.622 176.117 -0.005 0.000 1.100 1436 I CA 1.377 62.657 61.300 -0.034 0.000 1.374 1436 I CB -0.253 37.669 38.000 -0.131 0.000 1.057 1436 I HN 0.225 nan 8.210 nan 0.000 0.413 1437 R N 0.365 120.953 120.500 0.147 0.000 2.083 1437 R HA -0.159 4.181 4.340 0.000 0.000 0.237 1437 R C 2.333 178.676 176.300 0.072 0.000 1.137 1437 R CA 2.017 58.215 56.100 0.164 0.000 0.951 1437 R CB -0.664 29.761 30.300 0.208 0.000 0.851 1437 R HN 0.412 nan 8.270 nan 0.000 0.434 1438 V N -1.024 118.924 119.914 0.056 0.000 2.548 1438 V HA -0.112 4.009 4.120 0.000 0.000 0.249 1438 V C 1.478 177.579 176.094 0.012 0.000 1.055 1438 V CA 1.575 63.894 62.300 0.033 0.000 1.065 1438 V CB -0.417 31.425 31.823 0.032 0.000 0.681 1438 V HN 0.237 nan 8.190 nan 0.000 0.462 1439 E N 1.196 121.395 120.200 -0.001 0.000 2.371 1439 E HA 0.063 4.413 4.350 0.000 0.000 0.194 1439 E C 0.109 176.688 176.600 -0.036 0.000 1.012 1439 E CA 0.662 57.051 56.400 -0.019 0.000 0.860 1439 E CB -0.028 29.655 29.700 -0.028 0.000 0.811 1439 E HN 0.706 nan 8.360 nan 0.000 0.502 1440 N N 0.735 119.408 118.700 -0.045 0.000 2.664 1440 N HA 0.073 4.813 4.740 0.000 0.000 0.287 1440 N C -2.244 173.246 175.510 -0.034 0.000 1.869 1440 N CA -0.635 52.378 53.050 -0.062 0.000 0.832 1440 N CB 1.200 39.610 38.487 -0.127 0.000 1.293 1440 N HN 0.062 nan 8.380 nan 0.000 0.498 1441 P HA -0.077 nan 4.420 nan 0.000 0.220 1441 P C 0.356 177.667 177.300 0.018 0.000 1.148 1441 P CA 1.213 64.323 63.100 0.018 0.000 0.803 1441 P CB 0.446 32.157 31.700 0.018 0.000 0.782 1442 N N -0.672 118.029 118.700 0.002 0.000 2.238 1442 N HA 0.078 4.818 4.740 0.000 0.000 0.222 1442 N C -0.066 175.442 175.510 -0.003 0.000 1.133 1442 N CA 0.259 53.311 53.050 0.003 0.000 0.854 1442 N CB 0.623 39.109 38.487 -0.001 0.000 1.041 1442 N HN 0.059 nan 8.380 nan 0.000 0.510 1443 S N 0.359 116.051 115.700 -0.013 0.000 2.689 1443 S HA 0.352 4.822 4.470 0.000 0.000 0.274 1443 S C 0.747 175.321 174.600 -0.043 0.000 1.176 1443 S CA -0.568 57.616 58.200 -0.026 0.000 1.014 1443 S CB 0.552 63.725 63.200 -0.046 0.000 1.071 1443 S HN 0.052 nan 8.310 nan 0.000 0.478 1444 L N 3.878 125.100 121.223 -0.002 0.000 2.141 1444 L HA -0.041 4.299 4.340 0.000 0.000 0.209 1444 L C 2.273 179.089 176.870 -0.090 0.000 1.094 1444 L CA 0.911 55.762 54.840 0.018 0.000 0.763 1444 L CB -0.341 41.780 42.059 0.103 0.000 0.908 1444 L HN 0.697 nan 8.230 nan 0.000 0.437 1445 L N 0.043 121.222 121.223 -0.073 0.000 1.994 1445 L HA -0.211 4.129 4.340 0.000 0.000 0.208 1445 L C 2.354 179.136 176.870 -0.147 0.000 1.071 1445 L CA 1.831 56.618 54.840 -0.089 0.000 0.745 1445 L CB -0.452 41.571 42.059 -0.060 0.000 0.892 1445 L HN 0.186 nan 8.230 nan 0.000 0.431 1446 E N -0.913 119.199 120.200 -0.146 0.000 2.110 1446 E HA -0.278 4.072 4.350 0.000 0.000 0.193 1446 E C 2.167 178.595 176.600 -0.287 0.000 0.988 1446 E CA 1.544 57.843 56.400 -0.169 0.000 0.804 1446 E CB -0.147 29.477 29.700 -0.126 0.000 0.745 1446 E HN 0.653 nan 8.360 nan 0.000 0.458 1447 Q N 0.081 119.629 119.800 -0.421 0.000 2.084 1447 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 1447 Q C 2.339 177.742 176.000 -0.996 0.000 0.978 1447 Q CA 1.454 56.763 55.803 -0.824 0.000 0.844 1447 Q CB 0.059 28.148 28.738 -1.080 0.000 0.898 1447 Q HN 0.093 nan 8.270 nan 0.000 0.426 1448 S N 0.159 115.439 115.700 -0.700 0.000 2.368 1448 S HA -0.110 4.360 4.470 0.000 0.000 0.224 1448 S C 2.133 176.585 174.600 -0.246 0.000 1.029 1448 S CA 1.094 59.059 58.200 -0.390 0.000 0.988 1448 S CB -0.209 62.904 63.200 -0.145 0.000 0.838 1448 S HN 0.137 nan 8.310 nan 0.000 0.462 1449 V N 2.164 121.955 119.914 -0.206 0.000 2.343 1449 V HA -0.205 3.915 4.120 0.000 0.000 0.247 1449 V C 2.665 178.675 176.094 -0.139 0.000 1.051 1449 V CA 1.693 63.917 62.300 -0.127 0.000 1.036 1449 V CB -1.228 30.535 31.823 -0.099 0.000 0.654 1449 V HN 0.542 nan 8.190 nan 0.000 0.451 1450 A N -0.115 122.577 122.820 -0.214 0.000 1.933 1450 A HA -0.164 4.156 4.320 0.000 0.000 0.218 1450 A C 2.256 179.722 177.584 -0.197 0.000 1.175 1450 A CA 1.837 53.756 52.037 -0.197 0.000 0.628 1450 A CB -0.529 18.320 19.000 -0.251 0.000 0.814 1450 A HN 0.425 nan 8.150 nan 0.000 0.444 1451 L N -0.116 120.941 121.223 -0.277 0.000 2.017 1451 L HA -0.097 4.243 4.340 0.000 0.000 0.208 1451 L C 2.236 179.039 176.870 -0.111 0.000 1.073 1451 L CA 1.934 56.621 54.840 -0.255 0.000 0.745 1451 L CB -0.983 40.958 42.059 -0.197 0.000 0.894 1451 L HN 0.453 nan 8.230 nan 0.000 0.432 1452 L N 0.194 121.394 121.223 -0.039 0.000 2.141 1452 L HA -0.214 4.126 4.340 0.000 0.000 0.209 1452 L C 2.297 179.275 176.870 0.181 0.000 1.094 1452 L CA 1.394 56.291 54.840 0.096 0.000 0.763 1452 L CB -0.637 41.450 42.059 0.047 0.000 0.908 1452 L HN 0.414 nan 8.230 nan 0.000 0.437 1453 N N 0.525 119.268 118.700 0.071 0.000 2.188 1453 N HA -0.199 4.541 4.740 0.000 0.000 0.184 1453 N C 1.750 177.317 175.510 0.095 0.000 1.018 1453 N CA 0.925 54.016 53.050 0.069 0.000 0.858 1453 N CB -0.044 38.449 38.487 0.011 0.000 0.989 1453 N HN 0.095 nan 8.380 nan 0.000 0.426 1454 L N -0.666 120.605 121.223 0.080 0.000 2.093 1454 L HA 0.014 4.354 4.340 0.000 0.000 0.208 1454 L C 1.908 178.972 176.870 0.324 0.000 1.085 1454 L CA 1.343 56.264 54.840 0.135 0.000 0.755 1454 L CB -0.771 41.300 42.059 0.019 0.000 0.904 1454 L HN 0.406 nan 8.230 nan 0.000 0.435 1455 W N -0.946 120.476 121.300 0.203 0.000 2.381 1455 W HA -0.156 4.504 4.660 0.000 0.000 0.301 1455 W C 2.263 178.874 176.519 0.154 0.000 1.205 1455 W CA 1.961 59.507 57.345 0.335 0.000 1.285 1455 W CB -0.403 29.221 29.460 0.273 0.000 1.133 1455 W HN -0.078 nan 8.180 nan 0.000 0.521 1456 V N 1.375 121.353 119.914 0.106 0.000 2.332 1456 V HA -0.346 3.774 4.120 0.000 0.000 0.248 1456 V C 2.235 178.231 176.094 -0.163 0.000 1.055 1456 V CA 2.237 64.458 62.300 -0.132 0.000 1.038 1456 V CB -0.866 30.980 31.823 0.039 0.000 0.651 1456 V HN 0.212 nan 8.190 nan 0.000 0.450 1457 I N -0.535 120.007 120.570 -0.047 0.000 2.202 1457 I HA -0.239 3.931 4.170 0.000 0.000 0.242 1457 I C 2.738 178.812 176.117 -0.072 0.000 1.091 1457 I CA 1.757 63.033 61.300 -0.041 0.000 1.368 1457 I CB -0.456 37.553 38.000 0.014 0.000 1.058 1457 I HN 0.214 nan 8.210 nan 0.000 0.410 1458 R N 0.915 121.382 120.500 -0.056 0.000 2.081 1458 R HA -0.170 4.170 4.340 0.000 0.000 0.235 1458 R C 2.123 178.304 176.300 -0.199 0.000 1.131 1458 R CA 1.431 57.478 56.100 -0.089 0.000 0.960 1458 R CB 0.007 30.282 30.300 -0.041 0.000 0.856 1458 R HN 0.270 nan 8.270 nan 0.000 0.436 1459 E N -0.188 119.791 120.200 -0.369 0.000 2.152 1459 E HA 0.001 4.351 4.350 0.000 0.000 0.192 1459 E C 1.401 177.829 176.600 -0.286 0.000 0.983 1459 E CA 0.826 56.974 56.400 -0.420 0.000 0.818 1459 E CB -0.382 28.834 29.700 -0.807 0.000 0.758 1459 E HN 0.550 nan 8.360 nan 0.000 0.467 1460 G N 1.851 110.501 108.800 -0.249 0.000 2.651 1460 G HA2 -0.456 3.504 3.960 0.000 0.000 0.315 1460 G HA3 -0.456 3.504 3.960 0.000 0.000 0.315 1460 G C 0.921 175.728 174.900 -0.156 0.000 1.258 1460 G CA 0.946 45.948 45.100 -0.163 0.000 1.002 1460 G HN 0.362 nan 8.290 nan 0.000 0.551 1461 Q N 0.415 120.149 119.800 -0.110 0.000 2.291 1461 Q HA -0.023 4.317 4.340 0.000 0.000 0.205 1461 Q C 2.077 178.022 176.000 -0.091 0.000 0.970 1461 Q CA 1.493 57.245 55.803 -0.086 0.000 0.876 1461 Q CB -0.091 28.610 28.738 -0.061 0.000 0.935 1461 Q HN 0.593 nan 8.270 nan 0.000 0.455 1462 N N 0.137 118.769 118.700 -0.113 0.000 2.322 1462 N HA 0.139 4.879 4.740 0.000 0.000 0.194 1462 N C -0.554 174.879 175.510 -0.129 0.000 1.126 1462 N CA 0.108 53.098 53.050 -0.099 0.000 0.845 1462 N CB 0.450 38.885 38.487 -0.087 0.000 0.976 1462 N HN 0.146 nan 8.380 nan 0.000 0.475 1463 A N 1.063 123.758 122.820 -0.208 0.000 2.511 1463 A HA 0.273 4.593 4.320 0.000 0.000 0.242 1463 A C 0.185 177.725 177.584 -0.074 0.000 1.069 1463 A CA 0.137 51.994 52.037 -0.299 0.000 0.763 1463 A CB -0.057 18.657 19.000 -0.477 0.000 1.001 1463 A HN 0.311 nan 8.150 nan 0.000 0.498 1464 N N 2.032 120.783 118.700 0.086 0.000 2.519 1464 N HA 0.238 4.978 4.740 0.000 0.000 0.291 1464 N C 0.529 176.169 175.510 0.215 0.000 1.107 1464 N CA -0.607 52.518 53.050 0.124 0.000 0.904 1464 N CB 0.782 39.315 38.487 0.075 0.000 1.500 1464 N HN 0.418 nan 8.380 nan 0.000 0.510 1465 M N 1.008 120.660 119.600 0.087 0.000 2.260 1465 M HA -0.100 4.380 4.480 0.000 0.000 0.261 1465 M C 0.865 176.909 176.300 -0.427 0.000 1.066 1465 M CA 1.227 56.411 55.300 -0.193 0.000 1.082 1465 M CB -0.505 31.883 32.600 -0.353 0.000 1.388 1465 M HN 0.599 nan 8.290 nan 0.000 0.419 1466 E N 0.307 120.405 120.200 -0.170 0.000 2.209 1466 E HA -0.142 4.208 4.350 0.000 0.000 0.196 1466 E C 1.607 178.207 176.600 0.000 0.000 0.993 1466 E CA 0.824 57.196 56.400 -0.046 0.000 0.819 1466 E CB -0.564 29.166 29.700 0.051 0.000 0.745 1466 E HN 0.576 nan 8.360 nan 0.000 0.477 1467 N N 0.566 119.281 118.700 0.025 0.000 2.270 1467 N HA -0.045 4.695 4.740 0.000 0.000 0.181 1467 N C 2.045 177.527 175.510 -0.046 0.000 1.016 1467 N CA 0.447 53.535 53.050 0.062 0.000 0.870 1467 N CB -0.116 38.491 38.487 0.199 0.000 0.979 1467 N HN 0.207 nan 8.380 nan 0.000 0.431 1468 L N -0.135 120.953 121.223 -0.224 0.000 2.072 1468 L HA -0.124 4.216 4.340 0.000 0.000 0.205 1468 L C 2.021 178.854 176.870 -0.061 0.000 1.079 1468 L CA 0.902 55.536 54.840 -0.344 0.000 0.752 1468 L CB -0.396 41.307 42.059 -0.593 0.000 0.906 1468 L HN 0.086 nan 8.230 nan 0.000 0.436 1469 Y N 0.223 120.474 120.300 -0.082 0.000 2.181 1469 Y HA -0.214 4.336 4.550 0.000 0.000 0.288 1469 Y C 2.884 178.762 175.900 -0.035 0.000 1.146 1469 Y CA 1.214 59.283 58.100 -0.051 0.000 1.164 1469 Y CB -1.531 36.914 38.460 -0.026 0.000 0.982 1469 Y HN 0.153 nan 8.280 nan 0.000 0.515 1470 T N 0.166 114.805 114.554 0.143 0.000 2.746 1470 T HA -0.189 4.161 4.350 0.000 0.000 0.267 1470 T C 2.231 176.960 174.700 0.048 0.000 1.039 1470 T CA 1.488 63.636 62.100 0.079 0.000 1.142 1470 T CB -0.609 68.297 68.868 0.063 0.000 0.866 1470 T HN 0.404 nan 8.240 nan 0.000 0.444 1471 A N 1.152 123.990 122.820 0.030 0.000 1.902 1471 A HA 0.023 4.343 4.320 0.000 0.000 0.217 1471 A C 2.320 179.913 177.584 0.014 0.000 1.181 1471 A CA 1.163 53.209 52.037 0.013 0.000 0.623 1471 A CB -0.865 18.127 19.000 -0.014 0.000 0.818 1471 A HN 0.465 nan 8.150 nan 0.000 0.443 1472 L N -0.852 120.385 121.223 0.024 0.000 2.042 1472 L HA -0.279 4.061 4.340 0.000 0.000 0.210 1472 L C 2.916 179.794 176.870 0.013 0.000 1.076 1472 L CA 1.758 56.612 54.840 0.023 0.000 0.749 1472 L CB -0.569 41.518 42.059 0.045 0.000 0.893 1472 L HN 0.501 nan 8.230 nan 0.000 0.432 1473 Q N -0.905 118.905 119.800 0.017 0.000 2.167 1473 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 1473 Q C 2.356 178.359 176.000 0.005 0.000 0.970 1473 Q CA 1.559 57.364 55.803 0.004 0.000 0.855 1473 Q CB -0.054 28.688 28.738 0.006 0.000 0.911 1473 Q HN 0.396 nan 8.270 nan 0.000 0.438 1474 S N 1.170 116.876 115.700 0.010 0.000 2.423 1474 S HA -0.067 4.403 4.470 0.000 0.000 0.231 1474 S C 1.740 176.342 174.600 0.002 0.000 1.014 1474 S CA 0.879 59.084 58.200 0.007 0.000 0.965 1474 S CB -0.141 63.066 63.200 0.012 0.000 0.785 1474 S HN 0.504 nan 8.310 nan 0.000 0.495 1475 I N -1.414 119.157 120.570 0.001 0.000 3.884 1475 I HA 0.288 4.458 4.170 0.000 0.000 0.330 1475 I C -0.866 175.249 176.117 -0.005 0.000 1.451 1475 I CA -0.125 61.172 61.300 -0.004 0.000 1.165 1475 I CB -0.157 37.839 38.000 -0.006 0.000 1.097 1475 I HN -0.123 nan 8.210 nan 0.000 0.404 1476 D N 1.941 122.338 120.400 -0.004 0.000 2.907 1476 D HA -0.140 4.500 4.640 0.000 0.000 0.226 1476 D C 0.166 176.464 176.300 -0.004 0.000 1.141 1476 D CA 0.400 54.397 54.000 -0.005 0.000 0.779 1476 D CB -0.640 40.156 40.800 -0.006 0.000 1.095 1476 D HN 0.519 nan 8.370 nan 0.000 0.430 1477 R N -0.358 120.140 120.500 -0.003 0.000 2.748 1477 R HA 0.284 4.624 4.340 0.000 0.000 0.395 1477 R C 1.724 178.013 176.300 -0.019 0.000 1.128 1477 R CA 0.283 56.382 56.100 -0.001 0.000 1.042 1477 R CB 0.264 30.572 30.300 0.013 0.000 1.392 1477 R HN 0.216 nan 8.270 nan 0.000 0.582 1478 G N 1.495 110.278 108.800 -0.028 0.000 2.498 1478 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 1478 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 1478 G C 1.297 176.151 174.900 -0.076 0.000 1.119 1478 G CA 0.403 45.471 45.100 -0.053 0.000 0.766 1478 G HN 0.347 nan 8.290 nan 0.000 0.552 1479 E N 1.087 121.254 120.200 -0.056 0.000 2.204 1479 E HA -0.134 4.216 4.350 0.000 0.000 0.195 1479 E C 2.241 178.778 176.600 -0.105 0.000 0.990 1479 E CA 0.665 57.026 56.400 -0.065 0.000 0.821 1479 E CB -0.444 29.236 29.700 -0.033 0.000 0.750 1479 E HN 0.519 nan 8.360 nan 0.000 0.477 1480 I N 1.003 121.509 120.570 -0.108 0.000 2.252 1480 I HA -0.204 3.966 4.170 0.000 0.000 0.245 1480 I C 2.572 178.577 176.117 -0.187 0.000 1.102 1480 I CA 0.732 61.934 61.300 -0.163 0.000 1.385 1480 I CB -0.154 37.786 38.000 -0.098 0.000 1.064 1480 I HN -0.047 nan 8.210 nan 0.000 0.414 1481 V N 1.332 121.120 119.914 -0.210 0.000 2.343 1481 V HA -0.259 3.861 4.120 0.000 0.000 0.247 1481 V C 2.171 178.068 176.094 -0.329 0.000 1.051 1481 V CA 1.825 63.882 62.300 -0.406 0.000 1.036 1481 V CB -0.886 30.667 31.823 -0.450 0.000 0.654 1481 V HN 0.459 nan 8.190 nan 0.000 0.451 1482 N N -0.054 118.520 118.700 -0.210 0.000 2.104 1482 N HA -0.213 4.527 4.740 0.000 0.000 0.190 1482 N C 1.812 177.241 175.510 -0.136 0.000 1.024 1482 N CA 1.966 54.924 53.050 -0.154 0.000 0.853 1482 N CB -0.419 38.005 38.487 -0.105 0.000 1.008 1482 N HN 0.511 nan 8.380 nan 0.000 0.424 1483 M N 0.534 120.048 119.600 -0.143 0.000 2.117 1483 M HA -0.094 4.386 4.480 0.000 0.000 0.262 1483 M C 1.656 177.890 176.300 -0.111 0.000 1.065 1483 M CA 1.356 56.580 55.300 -0.126 0.000 1.114 1483 M CB 0.082 32.576 32.600 -0.177 0.000 1.361 1483 M HN 0.040 nan 8.290 nan 0.000 0.408 1484 L N -0.608 120.535 121.223 -0.134 0.000 2.131 1484 L HA 0.004 4.344 4.340 0.000 0.000 0.206 1484 L C 1.239 178.064 176.870 -0.074 0.000 1.087 1484 L CA 0.355 55.146 54.840 -0.082 0.000 0.767 1484 L CB -0.396 41.637 42.059 -0.043 0.000 0.917 1484 L HN 0.217 nan 8.230 nan 0.000 0.441 1485 E N 0.000 120.113 120.200 -0.145 0.000 2.725 1485 E HA 0.000 4.350 4.350 0.000 0.000 0.291 1485 E CA 0.000 56.337 56.400 -0.105 0.000 0.976 1485 E CB 0.000 29.597 29.700 -0.172 0.000 0.812 1485 E HN 0.000 nan 8.360 nan 0.000 0.440