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 3iez_1_B DATA FIRST_RESID 1477 DATA SEQUENCE KPVKYTAAKL HEKGVLLDID DLQTNQFKNV TFDIIATEDV GIFDVRSKFL DATA SEQUENCE GVEMEKVQLN IQDLLQMQYE GVAVMKMFDK VKVNVNLLIY LLNKK 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 1477 K HA 0.000 nan 4.320 nan 0.000 0.191 1477 K C 0.000 176.613 176.600 0.022 0.000 0.988 1477 K CA 0.000 56.295 56.287 0.014 0.000 0.838 1477 K CB 0.000 32.506 32.500 0.009 0.000 1.064 1478 P HA 0.443 nan 4.420 nan 0.000 0.269 1478 P C -0.213 177.091 177.300 0.005 0.000 1.215 1478 P CA -0.313 62.808 63.100 0.034 0.000 0.780 1478 P CB 1.138 32.860 31.700 0.036 0.000 0.898 1479 V N 2.790 122.712 119.914 0.014 0.000 2.394 1479 V HA 0.299 4.419 4.120 -0.000 0.000 0.282 1479 V C 0.560 176.581 176.094 -0.121 0.000 1.031 1479 V CA -0.470 61.784 62.300 -0.075 0.000 0.881 1479 V CB 0.988 32.798 31.823 -0.021 0.000 0.982 1479 V HN 0.485 nan 8.190 nan 0.000 0.451 1480 K N 4.229 124.466 120.400 -0.273 0.000 2.207 1480 K HA 0.708 5.028 4.320 -0.000 0.000 0.255 1480 K C -1.715 174.617 176.600 -0.448 0.000 0.941 1480 K CA -0.632 55.534 56.287 -0.202 0.000 0.825 1480 K CB 2.041 34.479 32.500 -0.104 0.000 1.119 1480 K HN 0.594 nan 8.250 nan 0.000 0.430 1481 Y N -0.110 120.257 120.300 0.112 0.000 2.457 1481 Y HA 0.165 4.714 4.550 -0.000 0.000 0.343 1481 Y C 0.546 176.535 175.900 0.149 0.000 0.994 1481 Y CA -1.089 57.089 58.100 0.130 0.000 1.031 1481 Y CB 1.997 40.550 38.460 0.155 0.000 1.246 1481 Y HN 0.617 nan 8.280 nan 0.000 0.449 1482 T N -1.506 113.199 114.554 0.251 0.000 2.868 1482 T HA 0.445 4.795 4.350 -0.000 0.000 0.292 1482 T C 1.232 176.097 174.700 0.276 0.000 1.028 1482 T CA -0.091 62.120 62.100 0.185 0.000 1.059 1482 T CB 1.542 70.489 68.868 0.131 0.000 0.991 1482 T HN 0.833 nan 8.240 nan 0.000 0.531 1483 A N 1.706 124.653 122.820 0.212 0.000 1.972 1483 A HA 0.202 4.521 4.320 -0.000 0.000 0.219 1483 A C 2.640 180.396 177.584 0.288 0.000 1.169 1483 A CA 1.654 53.839 52.037 0.246 0.000 0.635 1483 A CB -1.483 17.505 19.000 -0.020 0.000 0.810 1483 A HN 1.252 nan 8.150 nan 0.000 0.446 1484 A N 0.180 123.195 122.820 0.324 0.000 1.883 1484 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 1484 A C 2.079 179.840 177.584 0.295 0.000 1.186 1484 A CA 2.412 54.670 52.037 0.369 0.000 0.624 1484 A CB -0.426 18.734 19.000 0.266 0.000 0.822 1484 A HN 0.480 nan 8.150 nan 0.000 0.444 1485 K N 0.157 120.701 120.400 0.239 0.000 2.057 1485 K HA 0.014 4.333 4.320 -0.000 0.000 0.207 1485 K C 1.711 178.424 176.600 0.188 0.000 1.049 1485 K CA 1.431 57.841 56.287 0.205 0.000 0.931 1485 K CB -0.563 32.072 32.500 0.224 0.000 0.714 1485 K HN 0.459 nan 8.250 nan 0.000 0.440 1486 L N -0.249 121.094 121.223 0.201 0.000 2.141 1486 L HA -0.165 4.174 4.340 -0.000 0.000 0.209 1486 L C 2.639 179.608 176.870 0.166 0.000 1.094 1486 L CA 1.546 56.452 54.840 0.109 0.000 0.763 1486 L CB -0.610 41.481 42.059 0.052 0.000 0.908 1486 L HN 0.467 nan 8.230 nan 0.000 0.437 1487 H N 0.211 119.363 119.070 0.136 0.000 2.326 1487 H HA -0.207 4.348 4.556 -0.000 0.000 0.301 1487 H C 2.264 177.654 175.328 0.104 0.000 1.081 1487 H CA 1.652 57.797 56.048 0.163 0.000 1.334 1487 H CB 0.373 30.334 29.762 0.331 0.000 1.385 1487 H HN 0.362 nan 8.280 nan 0.000 0.504 1488 E N 1.028 121.294 120.200 0.110 0.000 2.070 1488 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 1488 E C 1.969 178.566 176.600 -0.004 0.000 1.004 1488 E CA 1.449 57.855 56.400 0.010 0.000 0.805 1488 E CB 0.043 29.779 29.700 0.060 0.000 0.744 1488 E HN 0.431 nan 8.360 nan 0.000 0.451 1489 K N -1.167 119.250 120.400 0.027 0.000 2.288 1489 K HA -0.032 4.288 4.320 -0.000 0.000 0.201 1489 K C 1.336 177.922 176.600 -0.023 0.000 1.048 1489 K CA 0.626 56.914 56.287 0.002 0.000 0.956 1489 K CB 0.111 32.614 32.500 0.006 0.000 0.746 1489 K HN 0.429 nan 8.250 nan 0.000 0.461 1490 G N 0.291 109.084 108.800 -0.013 0.000 2.175 1490 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.244 1490 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.244 1490 G C 0.918 175.809 174.900 -0.016 0.000 0.982 1490 G CA 0.303 45.392 45.100 -0.018 0.000 0.641 1490 G HN 0.114 nan 8.290 nan 0.000 0.527 1491 V N -0.071 119.826 119.914 -0.028 0.000 2.343 1491 V HA 0.114 4.234 4.120 -0.000 0.000 0.247 1491 V C 1.500 177.563 176.094 -0.053 0.000 1.051 1491 V CA 1.952 64.212 62.300 -0.066 0.000 1.036 1491 V CB -0.252 31.497 31.823 -0.125 0.000 0.654 1491 V HN 0.509 nan 8.190 nan 0.000 0.451 1492 L N -0.503 120.727 121.223 0.011 0.000 2.295 1492 L HA 0.424 4.764 4.340 -0.000 0.000 0.285 1492 L C 0.442 177.420 176.870 0.181 0.000 1.035 1492 L CA 0.275 55.138 54.840 0.038 0.000 0.806 1492 L CB 1.427 43.508 42.059 0.036 0.000 1.214 1492 L HN -0.082 nan 8.230 nan 0.000 0.426 1493 L N 2.883 124.180 121.223 0.123 0.000 2.189 1493 L HA 0.400 4.740 4.340 -0.000 0.000 0.199 1493 L C 0.167 177.161 176.870 0.208 0.000 1.074 1493 L CA 0.879 55.830 54.840 0.185 0.000 0.783 1493 L CB -0.198 41.916 42.059 0.091 0.000 0.955 1493 L HN 0.731 nan 8.230 nan 0.000 0.460 1494 D N -2.415 118.041 120.400 0.093 0.000 2.653 1494 D HA 0.437 5.077 4.640 -0.000 0.000 0.258 1494 D C -1.460 174.839 176.300 -0.002 0.000 1.252 1494 D CA -0.384 53.675 54.000 0.100 0.000 0.777 1494 D CB 1.615 42.492 40.800 0.128 0.000 1.339 1494 D HN -0.139 nan 8.370 nan 0.000 0.422 1495 I N 1.987 122.559 120.570 0.004 0.000 2.439 1495 I HA 0.244 4.414 4.170 -0.000 0.000 0.285 1495 I C -0.502 175.647 176.117 0.053 0.000 1.021 1495 I CA -0.878 60.391 61.300 -0.052 0.000 1.091 1495 I CB 1.639 39.495 38.000 -0.240 0.000 1.242 1495 I HN 0.158 nan 8.210 nan 0.000 0.439 1496 D N 6.008 126.428 120.400 0.034 0.000 2.443 1496 D HA 0.016 4.656 4.640 -0.000 0.000 0.239 1496 D C 0.430 176.744 176.300 0.022 0.000 1.136 1496 D CA 0.793 54.814 54.000 0.035 0.000 0.879 1496 D CB 0.701 41.514 40.800 0.021 0.000 1.195 1496 D HN 0.543 nan 8.370 nan 0.000 0.443 1497 D N -0.400 120.016 120.400 0.028 0.000 3.046 1497 D HA -0.217 4.423 4.640 -0.000 0.000 0.210 1497 D C -0.122 176.189 176.300 0.019 0.000 1.124 1497 D CA 0.568 54.574 54.000 0.010 0.000 0.986 1497 D CB -1.100 39.687 40.800 -0.021 0.000 1.118 1497 D HN 0.215 nan 8.370 nan 0.000 0.416 1498 L N 1.331 122.599 121.223 0.074 0.000 2.333 1498 L HA 0.307 4.646 4.340 -0.000 0.000 0.280 1498 L C 0.129 177.111 176.870 0.188 0.000 1.004 1498 L CA -0.385 54.532 54.840 0.128 0.000 0.820 1498 L CB 1.564 43.722 42.059 0.165 0.000 1.247 1498 L HN -0.104 nan 8.230 nan 0.000 0.416 1499 Q N 2.558 122.418 119.800 0.101 0.000 2.349 1499 Q HA 0.030 4.369 4.340 -0.000 0.000 0.287 1499 Q C 0.787 176.732 176.000 -0.092 0.000 1.044 1499 Q CA 0.582 56.393 55.803 0.013 0.000 0.918 1499 Q CB 0.806 29.547 28.738 0.004 0.000 1.242 1499 Q HN 0.785 nan 8.270 nan 0.000 0.405 1500 T N 1.524 115.869 114.554 -0.349 0.000 2.759 1500 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 1500 T C 1.385 175.753 174.700 -0.553 0.000 1.042 1500 T CA 1.551 63.091 62.100 -0.932 0.000 1.140 1500 T CB -0.192 68.296 68.868 -0.634 0.000 0.864 1500 T HN 0.687 nan 8.240 nan 0.000 0.455 1501 N N 1.198 119.771 118.700 -0.212 0.000 2.609 1501 N HA -0.104 4.636 4.740 -0.000 0.000 0.190 1501 N C 1.246 176.763 175.510 0.011 0.000 1.157 1501 N CA 0.649 53.651 53.050 -0.080 0.000 0.918 1501 N CB -0.229 38.233 38.487 -0.041 0.000 0.978 1501 N HN 0.303 nan 8.380 nan 0.000 0.448 1502 Q N -0.864 118.977 119.800 0.069 0.000 2.282 1502 Q HA 0.171 4.510 4.340 -0.000 0.000 0.206 1502 Q C 0.465 176.658 176.000 0.323 0.000 0.878 1502 Q CA -0.249 55.663 55.803 0.182 0.000 0.944 1502 Q CB -0.145 28.717 28.738 0.206 0.000 1.100 1502 Q HN 0.263 nan 8.270 nan 0.000 0.509 1503 F N 2.244 122.224 119.950 0.051 0.000 2.269 1503 F HA -0.163 4.363 4.527 -0.000 0.000 0.301 1503 F C 2.125 177.958 175.800 0.054 0.000 1.082 1503 F CA 1.016 59.047 58.000 0.052 0.000 1.360 1503 F CB -0.436 38.587 39.000 0.039 0.000 1.041 1503 F HN 0.213 nan 8.300 nan 0.000 0.512 1504 K N -0.399 120.135 120.400 0.223 0.000 2.281 1504 K HA -0.173 4.146 4.320 -0.000 0.000 0.203 1504 K C 1.134 177.759 176.600 0.041 0.000 1.046 1504 K CA 1.657 58.012 56.287 0.114 0.000 0.938 1504 K CB -0.411 32.137 32.500 0.079 0.000 0.737 1504 K HN 0.116 nan 8.250 nan 0.000 0.458 1505 N N 0.860 119.586 118.700 0.042 0.000 2.398 1505 N HA 0.036 4.775 4.740 -0.000 0.000 0.188 1505 N C -0.545 174.907 175.510 -0.096 0.000 1.122 1505 N CA 0.253 53.254 53.050 -0.081 0.000 0.866 1505 N CB 0.518 38.942 38.487 -0.106 0.000 0.970 1505 N HN -0.009 nan 8.380 nan 0.000 0.462 1506 V N 0.883 120.781 119.914 -0.028 0.000 2.435 1506 V HA 0.369 4.489 4.120 -0.000 0.000 0.290 1506 V C 0.156 176.082 176.094 -0.281 0.000 1.030 1506 V CA -0.352 61.854 62.300 -0.157 0.000 0.881 1506 V CB 1.863 33.564 31.823 -0.204 0.000 0.983 1506 V HN -0.047 nan 8.190 nan 0.000 0.445 1507 T N 4.866 119.181 114.554 -0.398 0.000 2.907 1507 T HA 0.705 5.055 4.350 -0.000 0.000 0.292 1507 T C -1.062 173.303 174.700 -0.560 0.000 1.043 1507 T CA -0.234 61.672 62.100 -0.323 0.000 1.003 1507 T CB 1.309 70.095 68.868 -0.137 0.000 1.084 1507 T HN 0.275 nan 8.240 nan 0.000 0.483 1508 F N 1.623 121.628 119.950 0.091 0.000 2.467 1508 F HA 0.436 4.963 4.527 -0.000 0.000 0.336 1508 F C 0.063 175.947 175.800 0.141 0.000 1.123 1508 F CA -1.083 56.991 58.000 0.124 0.000 0.964 1508 F CB 1.420 40.521 39.000 0.169 0.000 1.136 1508 F HN 0.341 nan 8.300 nan 0.000 0.447 1509 D N 4.147 124.700 120.400 0.255 0.000 2.193 1509 D HA 0.474 5.114 4.640 -0.000 0.000 0.244 1509 D C -0.237 176.195 176.300 0.220 0.000 1.064 1509 D CA -0.015 54.092 54.000 0.179 0.000 0.845 1509 D CB 1.909 42.770 40.800 0.101 0.000 1.148 1509 D HN 0.318 nan 8.370 nan 0.000 0.464 1510 I N 2.986 123.679 120.570 0.206 0.000 2.362 1510 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 1510 I C -0.306 175.924 176.117 0.188 0.000 0.994 1510 I CA -0.687 60.739 61.300 0.210 0.000 1.158 1510 I CB 1.209 39.336 38.000 0.211 0.000 1.315 1510 I HN 0.093 nan 8.210 nan 0.000 0.451 1511 I N 5.505 126.196 120.570 0.201 0.000 2.447 1511 I HA 0.448 4.618 4.170 -0.000 0.000 0.287 1511 I C 0.465 176.688 176.117 0.175 0.000 1.023 1511 I CA -0.582 60.813 61.300 0.158 0.000 1.083 1511 I CB 1.965 40.026 38.000 0.102 0.000 1.245 1511 I HN 0.592 nan 8.210 nan 0.000 0.434 1512 A N 4.306 127.209 122.820 0.139 0.000 2.540 1512 A HA 0.409 4.729 4.320 -0.000 0.000 0.239 1512 A C 0.648 178.191 177.584 -0.067 0.000 1.061 1512 A CA 0.235 52.252 52.037 -0.033 0.000 0.758 1512 A CB -0.159 18.824 19.000 -0.027 0.000 0.991 1512 A HN 0.794 nan 8.150 nan 0.000 0.502 1513 T N -0.861 113.600 114.554 -0.154 0.000 2.884 1513 T HA 0.417 4.766 4.350 -0.000 0.000 0.277 1513 T C 1.231 175.871 174.700 -0.099 0.000 0.976 1513 T CA 0.242 62.284 62.100 -0.097 0.000 0.956 1513 T CB 0.863 69.676 68.868 -0.092 0.000 1.113 1513 T HN 1.095 nan 8.240 nan 0.000 0.554 1514 E N -0.743 119.417 120.200 -0.066 0.000 2.160 1514 E HA -0.152 4.197 4.350 -0.000 0.000 0.195 1514 E C 0.646 177.203 176.600 -0.072 0.000 0.991 1514 E CA 1.295 57.661 56.400 -0.056 0.000 0.810 1514 E CB -0.958 28.720 29.700 -0.036 0.000 0.742 1514 E HN 0.803 nan 8.360 nan 0.000 0.466 1515 D N 0.930 121.277 120.400 -0.088 0.000 2.365 1515 D HA 0.133 4.773 4.640 -0.000 0.000 0.237 1515 D C -0.512 175.701 176.300 -0.145 0.000 1.190 1515 D CA -0.400 53.544 54.000 -0.092 0.000 0.867 1515 D CB 1.062 41.817 40.800 -0.075 0.000 1.050 1515 D HN 0.126 nan 8.370 nan 0.000 0.491 1516 V N 4.106 123.946 119.914 -0.123 0.000 2.450 1516 V HA 0.401 4.520 4.120 -0.000 0.000 0.281 1516 V C 1.634 177.637 176.094 -0.152 0.000 1.019 1516 V CA 0.970 63.179 62.300 -0.152 0.000 1.062 1516 V CB 0.566 32.337 31.823 -0.086 0.000 0.979 1516 V HN 0.911 nan 8.190 nan 0.000 0.477 1517 G N 4.920 113.561 108.800 -0.265 0.000 2.229 1517 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.189 1517 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.189 1517 G C -0.132 174.638 174.900 -0.218 0.000 1.000 1517 G CA -0.384 44.615 45.100 -0.168 0.000 0.663 1517 G HN 0.555 nan 8.290 nan 0.000 0.493 1518 I N 1.151 121.503 120.570 -0.363 0.000 2.378 1518 I HA 0.613 4.783 4.170 -0.000 0.000 0.291 1518 I C -0.558 175.291 176.117 -0.446 0.000 0.992 1518 I CA -0.963 60.193 61.300 -0.240 0.000 1.154 1518 I CB 1.297 39.227 38.000 -0.116 0.000 1.315 1518 I HN -0.051 nan 8.210 nan 0.000 0.448 1519 F N 3.354 123.303 119.950 -0.002 0.000 2.508 1519 F HA 0.346 4.873 4.527 -0.000 0.000 0.325 1519 F C 0.197 176.007 175.800 0.017 0.000 1.090 1519 F CA -0.700 57.305 58.000 0.008 0.000 0.945 1519 F CB 1.416 40.417 39.000 0.003 0.000 1.156 1519 F HN 0.327 nan 8.300 nan 0.000 0.463 1520 D N 2.392 122.917 120.400 0.207 0.000 2.329 1520 D HA 0.425 5.065 4.640 -0.000 0.000 0.232 1520 D C -1.239 175.178 176.300 0.195 0.000 1.088 1520 D CA -0.110 53.983 54.000 0.155 0.000 0.835 1520 D CB 1.531 42.396 40.800 0.107 0.000 1.078 1520 D HN 0.197 nan 8.370 nan 0.000 0.495 1521 V N 5.600 125.636 119.914 0.204 0.000 2.384 1521 V HA 0.479 4.598 4.120 -0.000 0.000 0.287 1521 V C 0.205 176.538 176.094 0.398 0.000 1.020 1521 V CA -0.855 61.609 62.300 0.273 0.000 0.850 1521 V CB 1.456 33.408 31.823 0.214 0.000 0.987 1521 V HN 0.373 nan 8.190 nan 0.000 0.436 1522 R N 2.484 123.185 120.500 0.335 0.000 2.460 1522 R HA 0.579 4.918 4.340 -0.000 0.000 0.303 1522 R C -0.220 176.187 176.300 0.177 0.000 0.968 1522 R CA -0.434 55.808 56.100 0.237 0.000 0.889 1522 R CB 1.923 32.294 30.300 0.119 0.000 1.123 1522 R HN 0.631 nan 8.270 nan 0.000 0.455 1523 S N 2.233 117.873 115.700 -0.102 0.000 2.429 1523 S HA 0.406 4.875 4.470 -0.000 0.000 0.302 1523 S C -0.635 173.786 174.600 -0.299 0.000 1.115 1523 S CA -0.630 57.352 58.200 -0.363 0.000 1.095 1523 S CB 0.449 63.132 63.200 -0.863 0.000 0.987 1523 S HN 0.377 nan 8.310 nan 0.000 0.474 1524 K N 2.918 123.132 120.400 -0.311 0.000 2.259 1524 K HA 0.515 4.835 4.320 -0.000 0.000 0.249 1524 K C -1.514 175.015 176.600 -0.117 0.000 0.942 1524 K CA -0.693 55.490 56.287 -0.174 0.000 0.816 1524 K CB 1.749 34.164 32.500 -0.141 0.000 1.155 1524 K HN 0.564 nan 8.250 nan 0.000 0.428 1525 F N 3.413 123.252 119.950 -0.185 0.000 2.507 1525 F HA 0.303 4.830 4.527 -0.001 0.000 0.328 1525 F C 0.031 175.771 175.800 -0.101 0.000 1.136 1525 F CA -0.790 57.121 58.000 -0.148 0.000 0.930 1525 F CB 0.552 39.475 39.000 -0.128 0.000 1.166 1525 F HN 0.570 nan 8.300 nan 0.000 0.436 1526 L N 6.626 127.387 121.223 -0.770 0.000 3.742 1526 L HA -0.291 4.049 4.340 -0.000 0.000 0.431 1526 L C 1.169 177.879 176.870 -0.267 0.000 1.220 1526 L CA 0.997 55.501 54.840 -0.561 0.000 0.863 1526 L CB -1.749 39.887 42.059 -0.704 0.000 1.751 1526 L HN 1.232 nan 8.230 nan 0.000 0.922 1527 G N -1.843 106.841 108.800 -0.194 0.000 2.184 1527 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.264 1527 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.264 1527 G C 0.184 175.037 174.900 -0.078 0.000 0.975 1527 G CA 0.152 45.182 45.100 -0.117 0.000 0.642 1527 G HN 0.364 nan 8.290 nan 0.000 0.536 1528 V N 1.078 120.954 119.914 -0.063 0.000 2.407 1528 V HA 0.450 4.570 4.120 -0.000 0.000 0.278 1528 V C 0.685 176.766 176.094 -0.022 0.000 1.037 1528 V CA -0.642 61.644 62.300 -0.022 0.000 0.900 1528 V CB 1.777 33.610 31.823 0.016 0.000 0.983 1528 V HN 0.420 nan 8.190 nan 0.000 0.459 1529 E N 4.243 124.427 120.200 -0.027 0.000 2.299 1529 E HA 0.099 4.449 4.350 -0.000 0.000 0.272 1529 E C 0.332 176.908 176.600 -0.040 0.000 1.043 1529 E CA -0.333 56.044 56.400 -0.038 0.000 0.895 1529 E CB 0.683 30.371 29.700 -0.019 0.000 1.011 1529 E HN 0.575 nan 8.360 nan 0.000 0.432 1530 M N 2.618 122.170 119.600 -0.080 0.000 2.730 1530 M HA 0.225 4.704 4.480 -0.000 0.000 0.258 1530 M C 0.023 176.259 176.300 -0.106 0.000 1.279 1530 M CA 1.003 56.249 55.300 -0.090 0.000 1.183 1530 M CB -0.113 32.415 32.600 -0.121 0.000 1.291 1530 M HN 0.449 nan 8.290 nan 0.000 0.518 1531 E N -0.560 119.536 120.200 -0.172 0.000 2.413 1531 E HA 0.383 4.733 4.350 -0.000 0.000 0.277 1531 E C -1.182 175.429 176.600 0.018 0.000 0.958 1531 E CA -0.538 55.800 56.400 -0.103 0.000 0.779 1531 E CB 3.247 32.812 29.700 -0.226 0.000 1.278 1531 E HN -0.200 nan 8.360 nan 0.000 0.456 1532 K N 0.782 121.324 120.400 0.237 0.000 2.464 1532 K HA 0.649 4.969 4.320 -0.000 0.000 0.253 1532 K C -2.059 174.757 176.600 0.361 0.000 0.933 1532 K CA -0.704 55.777 56.287 0.323 0.000 0.801 1532 K CB 2.058 34.659 32.500 0.168 0.000 1.271 1532 K HN 0.343 nan 8.250 nan 0.000 0.430 1533 V N 3.252 123.341 119.914 0.292 0.000 2.841 1533 V HA 0.534 4.653 4.120 -0.000 0.000 0.310 1533 V C -1.287 174.838 176.094 0.052 0.000 1.090 1533 V CA -0.484 61.859 62.300 0.071 0.000 0.930 1533 V CB 2.296 33.988 31.823 -0.219 0.000 1.014 1533 V HN 1.023 nan 8.190 nan 0.000 0.425 1534 Q N 5.045 124.863 119.800 0.030 0.000 2.271 1534 Q HA 0.652 4.992 4.340 -0.000 0.000 0.258 1534 Q C -1.435 174.578 176.000 0.020 0.000 0.936 1534 Q CA -0.522 55.305 55.803 0.040 0.000 0.909 1534 Q CB 2.326 31.084 28.738 0.033 0.000 1.253 1534 Q HN 0.616 nan 8.270 nan 0.000 0.440 1535 L N 2.306 123.567 121.223 0.063 0.000 2.362 1535 L HA 0.470 4.810 4.340 -0.000 0.000 0.275 1535 L C -0.345 176.595 176.870 0.116 0.000 0.998 1535 L CA -0.949 53.927 54.840 0.060 0.000 0.820 1535 L CB 1.633 43.716 42.059 0.040 0.000 1.270 1535 L HN 0.512 nan 8.230 nan 0.000 0.415 1536 N N 2.347 121.089 118.700 0.070 0.000 2.424 1536 N HA 0.145 4.885 4.740 -0.000 0.000 0.271 1536 N C 0.559 176.118 175.510 0.082 0.000 0.985 1536 N CA -0.401 52.688 53.050 0.066 0.000 0.921 1536 N CB 1.711 40.215 38.487 0.028 0.000 1.149 1536 N HN 0.640 nan 8.380 nan 0.000 0.492 1537 I N 4.014 124.659 120.570 0.126 0.000 2.264 1537 I HA -0.262 3.907 4.170 -0.000 0.000 0.248 1537 I C 1.943 178.093 176.117 0.055 0.000 1.111 1537 I CA 1.690 63.056 61.300 0.109 0.000 1.382 1537 I CB -0.036 38.060 38.000 0.161 0.000 1.060 1537 I HN 0.654 nan 8.210 nan 0.000 0.418 1538 Q N -0.223 119.608 119.800 0.051 0.000 2.084 1538 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 1538 Q C 1.821 177.844 176.000 0.039 0.000 0.978 1538 Q CA 1.769 57.602 55.803 0.049 0.000 0.844 1538 Q CB -0.243 28.521 28.738 0.043 0.000 0.898 1538 Q HN 0.529 nan 8.270 nan 0.000 0.426 1539 D N 0.678 121.093 120.400 0.026 0.000 2.117 1539 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 1539 D C 1.996 178.292 176.300 -0.006 0.000 0.982 1539 D CA 0.890 54.898 54.000 0.013 0.000 0.828 1539 D CB -0.118 40.685 40.800 0.006 0.000 0.967 1539 D HN 0.194 nan 8.370 nan 0.000 0.464 1540 L N 0.255 121.468 121.223 -0.017 0.000 2.056 1540 L HA -0.117 4.222 4.340 -0.000 0.000 0.207 1540 L C 2.560 179.376 176.870 -0.090 0.000 1.078 1540 L CA 0.597 55.406 54.840 -0.052 0.000 0.749 1540 L CB -0.360 41.666 42.059 -0.054 0.000 0.901 1540 L HN 0.033 nan 8.230 nan 0.000 0.433 1541 L N -0.566 120.606 121.223 -0.086 0.000 2.083 1541 L HA -0.248 4.092 4.340 -0.000 0.000 0.209 1541 L C 2.742 179.499 176.870 -0.188 0.000 1.083 1541 L CA 1.222 55.940 54.840 -0.202 0.000 0.752 1541 L CB -0.488 41.510 42.059 -0.102 0.000 0.899 1541 L HN 0.389 nan 8.230 nan 0.000 0.433 1542 Q N 0.089 119.901 119.800 0.020 0.000 2.084 1542 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 1542 Q C 2.358 178.384 176.000 0.044 0.000 0.978 1542 Q CA 1.692 57.563 55.803 0.114 0.000 0.844 1542 Q CB -0.040 28.751 28.738 0.088 0.000 0.898 1542 Q HN 0.481 nan 8.270 nan 0.000 0.426 1543 M N 0.203 119.792 119.600 -0.018 0.000 2.082 1543 M HA -0.273 4.206 4.480 -0.000 0.000 0.258 1543 M C 2.430 178.695 176.300 -0.057 0.000 1.069 1543 M CA 2.033 57.314 55.300 -0.032 0.000 1.102 1543 M CB -0.430 32.141 32.600 -0.048 0.000 1.336 1543 M HN 0.342 nan 8.290 nan 0.000 0.404 1544 Q N -0.037 119.676 119.800 -0.145 0.000 2.050 1544 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 1544 Q C 1.823 177.737 176.000 -0.143 0.000 0.980 1544 Q CA 1.756 57.438 55.803 -0.201 0.000 0.840 1544 Q CB -0.182 28.350 28.738 -0.344 0.000 0.898 1544 Q HN 0.500 nan 8.270 nan 0.000 0.424 1545 Y N 1.109 121.405 120.300 -0.006 0.000 2.333 1545 Y HA -0.113 4.437 4.550 -0.001 0.000 0.290 1545 Y C 1.477 177.374 175.900 -0.005 0.000 1.144 1545 Y CA 1.235 59.333 58.100 -0.004 0.000 1.228 1545 Y CB 0.003 38.462 38.460 -0.002 0.000 0.985 1545 Y HN 0.286 nan 8.280 nan 0.000 0.542 1546 E N -1.092 119.186 120.200 0.129 0.000 2.465 1546 E HA 0.201 4.551 4.350 -0.000 0.000 0.191 1546 E C 1.368 177.991 176.600 0.039 0.000 1.053 1546 E CA 0.417 56.861 56.400 0.074 0.000 0.869 1546 E CB 0.020 29.753 29.700 0.056 0.000 0.977 1546 E HN 0.464 nan 8.360 nan 0.000 0.483 1547 G N 1.358 110.174 108.800 0.028 0.000 2.147 1547 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 1547 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 1547 G C 0.280 175.177 174.900 -0.006 0.000 1.005 1547 G CA 0.040 45.145 45.100 0.009 0.000 0.713 1547 G HN 0.175 nan 8.290 nan 0.000 0.515 1548 V N 0.721 120.627 119.914 -0.013 0.000 2.405 1548 V HA 0.497 4.617 4.120 -0.000 0.000 0.264 1548 V C 1.543 177.616 176.094 -0.034 0.000 1.048 1548 V CA 0.737 63.024 62.300 -0.021 0.000 0.966 1548 V CB 0.727 32.536 31.823 -0.024 0.000 1.015 1548 V HN 0.766 nan 8.190 nan 0.000 0.477 1549 A N 5.308 128.110 122.820 -0.030 0.000 1.975 1549 A HA 0.336 4.655 4.320 -0.000 0.000 0.215 1549 A C 0.878 178.437 177.584 -0.042 0.000 1.170 1549 A CA 1.202 53.217 52.037 -0.036 0.000 0.656 1549 A CB 0.170 19.153 19.000 -0.027 0.000 0.821 1549 A HN 1.054 nan 8.150 nan 0.000 0.449 1550 V N -3.287 116.605 119.914 -0.037 0.000 3.130 1550 V HA 0.862 4.981 4.120 -0.000 0.000 0.310 1550 V C -0.729 175.339 176.094 -0.043 0.000 1.158 1550 V CA -0.688 61.588 62.300 -0.040 0.000 1.029 1550 V CB 1.571 33.379 31.823 -0.026 0.000 1.057 1550 V HN 0.792 nan 8.190 nan 0.000 0.436 1551 M N 0.817 120.385 119.600 -0.054 0.000 2.603 1551 M HA 0.634 5.114 4.480 -0.000 0.000 0.275 1551 M C -1.669 174.592 176.300 -0.065 0.000 1.226 1551 M CA -0.782 54.483 55.300 -0.058 0.000 0.870 1551 M CB 2.477 35.034 32.600 -0.072 0.000 1.716 1551 M HN 0.454 nan 8.290 nan 0.000 0.482 1552 K N 2.993 123.360 120.400 -0.056 0.000 2.150 1552 K HA 0.227 4.547 4.320 -0.000 0.000 0.261 1552 K C 0.416 176.957 176.600 -0.098 0.000 1.127 1552 K CA -0.033 56.226 56.287 -0.047 0.000 0.989 1552 K CB 0.686 33.177 32.500 -0.015 0.000 1.475 1552 K HN 0.930 nan 8.250 nan 0.000 0.391 1553 M N 1.893 121.394 119.600 -0.165 0.000 2.159 1553 M HA -0.074 4.406 4.480 -0.000 0.000 0.263 1553 M C -0.580 175.357 176.300 -0.605 0.000 1.063 1553 M CA 1.767 56.848 55.300 -0.365 0.000 1.110 1553 M CB 0.273 32.627 32.600 -0.409 0.000 1.374 1553 M HN 0.206 nan 8.290 nan 0.000 0.411 1554 F N -1.116 118.827 119.950 -0.011 0.000 2.631 1554 F HA 0.353 4.880 4.527 -0.001 0.000 0.328 1554 F C 1.352 177.155 175.800 0.005 0.000 1.067 1554 F CA -0.257 57.753 58.000 0.017 0.000 0.969 1554 F CB 0.169 39.203 39.000 0.057 0.000 1.332 1554 F HN 0.025 nan 8.300 nan 0.000 0.490 1555 D N 0.367 120.896 120.400 0.215 0.000 2.170 1555 D HA -0.187 4.453 4.640 -0.000 0.000 0.193 1555 D C 1.339 177.687 176.300 0.081 0.000 1.004 1555 D CA 2.200 56.263 54.000 0.106 0.000 0.860 1555 D CB -0.446 40.402 40.800 0.080 0.000 0.931 1555 D HN 0.553 nan 8.370 nan 0.000 0.448 1556 K N -1.254 119.205 120.400 0.098 0.000 2.358 1556 K HA 0.314 4.633 4.320 -0.000 0.000 0.197 1556 K C -0.359 176.281 176.600 0.067 0.000 1.025 1556 K CA -0.072 56.250 56.287 0.058 0.000 1.104 1556 K CB 2.052 34.565 32.500 0.022 0.000 0.855 1556 K HN 0.310 nan 8.250 nan 0.000 0.531 1557 V N 2.376 122.359 119.914 0.116 0.000 2.350 1557 V HA 0.204 4.324 4.120 -0.000 0.000 0.285 1557 V C -0.425 175.686 176.094 0.028 0.000 1.014 1557 V CA -0.910 61.449 62.300 0.099 0.000 0.831 1557 V CB 1.363 33.337 31.823 0.252 0.000 1.000 1557 V HN 0.039 nan 8.190 nan 0.000 0.433 1558 K N 4.343 124.743 120.400 -0.000 0.000 2.211 1558 K HA 0.729 5.049 4.320 -0.000 0.000 0.275 1558 K C -0.650 175.924 176.600 -0.042 0.000 1.024 1558 K CA -0.416 55.861 56.287 -0.017 0.000 0.887 1558 K CB 1.638 34.141 32.500 0.006 0.000 1.084 1558 K HN 0.633 nan 8.250 nan 0.000 0.463 1559 V N 0.880 120.752 119.914 -0.071 0.000 3.001 1559 V HA 0.484 4.604 4.120 -0.000 0.000 0.314 1559 V C -0.824 175.225 176.094 -0.075 0.000 1.099 1559 V CA -1.174 61.070 62.300 -0.093 0.000 0.989 1559 V CB 1.822 33.549 31.823 -0.161 0.000 1.040 1559 V HN 0.843 nan 8.190 nan 0.000 0.434 1560 N N 1.714 120.370 118.700 -0.073 0.000 2.419 1560 N HA 0.241 4.981 4.740 -0.000 0.000 0.264 1560 N C 0.809 176.269 175.510 -0.084 0.000 1.031 1560 N CA -0.063 52.947 53.050 -0.065 0.000 0.951 1560 N CB 1.898 40.353 38.487 -0.054 0.000 1.101 1560 N HN 0.634 nan 8.380 nan 0.000 0.488 1561 V N 4.439 124.305 119.914 -0.080 0.000 2.255 1561 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 1561 V C 2.459 178.499 176.094 -0.090 0.000 1.051 1561 V CA 1.958 64.204 62.300 -0.090 0.000 1.018 1561 V CB -0.844 30.929 31.823 -0.084 0.000 0.641 1561 V HN 0.802 nan 8.190 nan 0.000 0.445 1562 N N 0.284 118.934 118.700 -0.082 0.000 2.043 1562 N HA -0.196 4.544 4.740 -0.000 0.000 0.193 1562 N C 1.911 177.387 175.510 -0.057 0.000 1.037 1562 N CA 1.820 54.825 53.050 -0.077 0.000 0.851 1562 N CB -0.129 38.313 38.487 -0.076 0.000 1.027 1562 N HN 0.459 nan 8.380 nan 0.000 0.422 1563 L N 0.461 121.645 121.223 -0.065 0.000 2.217 1563 L HA -0.092 4.247 4.340 -0.000 0.000 0.211 1563 L C 2.534 179.380 176.870 -0.041 0.000 1.107 1563 L CA 0.213 55.025 54.840 -0.047 0.000 0.783 1563 L CB -0.333 41.683 42.059 -0.072 0.000 0.919 1563 L HN 0.252 nan 8.230 nan 0.000 0.442 1564 L N 0.305 121.471 121.223 -0.094 0.000 2.046 1564 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 1564 L C 2.322 179.103 176.870 -0.148 0.000 1.077 1564 L CA 1.705 56.458 54.840 -0.145 0.000 0.747 1564 L CB -0.295 41.666 42.059 -0.165 0.000 0.896 1564 L HN 0.071 nan 8.230 nan 0.000 0.432 1565 I N -1.504 119.002 120.570 -0.107 0.000 2.208 1565 I HA -0.362 3.807 4.170 -0.000 0.000 0.245 1565 I C 2.391 178.463 176.117 -0.074 0.000 1.097 1565 I CA 1.858 63.096 61.300 -0.103 0.000 1.363 1565 I CB -0.461 37.496 38.000 -0.072 0.000 1.051 1565 I HN 0.379 nan 8.210 nan 0.000 0.413 1566 Y N 1.142 121.359 120.300 -0.138 0.000 2.181 1566 Y HA -0.274 4.276 4.550 -0.000 0.000 0.288 1566 Y C 2.330 178.149 175.900 -0.136 0.000 1.146 1566 Y CA 1.512 59.544 58.100 -0.114 0.000 1.164 1566 Y CB -0.225 38.180 38.460 -0.091 0.000 0.982 1566 Y HN 0.046 nan 8.280 nan 0.000 0.515 1567 L N 0.192 121.351 121.223 -0.106 0.000 2.042 1567 L HA -0.236 4.103 4.340 -0.000 0.000 0.210 1567 L C 2.119 178.808 176.870 -0.302 0.000 1.076 1567 L CA 1.865 56.562 54.840 -0.238 0.000 0.749 1567 L CB -0.685 41.209 42.059 -0.275 0.000 0.893 1567 L HN 0.365 nan 8.230 nan 0.000 0.432 1568 L N -1.007 119.991 121.223 -0.376 0.000 2.217 1568 L HA -0.125 4.214 4.340 -0.000 0.000 0.211 1568 L C 1.840 178.429 176.870 -0.469 0.000 1.107 1568 L CA 1.343 55.803 54.840 -0.634 0.000 0.783 1568 L CB -0.373 41.063 42.059 -1.038 0.000 0.919 1568 L HN 0.395 nan 8.230 nan 0.000 0.442 1569 N N -0.191 118.326 118.700 -0.305 0.000 2.227 1569 N HA -0.004 4.736 4.740 -0.000 0.000 0.196 1569 N C 0.380 175.775 175.510 -0.192 0.000 1.142 1569 N CA -0.213 52.742 53.050 -0.159 0.000 0.887 1569 N CB 0.424 38.854 38.487 -0.095 0.000 1.022 1569 N HN 0.188 nan 8.380 nan 0.000 0.500 1570 K N 0.335 120.507 120.400 -0.380 0.000 2.380 1570 K HA 0.264 4.583 4.320 -0.000 0.000 0.267 1570 K C 0.531 177.016 176.600 -0.192 0.000 0.990 1570 K CA -0.205 55.813 56.287 -0.448 0.000 0.946 1570 K CB 0.272 32.241 32.500 -0.884 0.000 0.937 1570 K HN 0.007 nan 8.250 nan 0.000 0.491 1571 K N 0.000 120.327 120.400 -0.121 0.000 2.780 1571 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1571 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 1571 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 1571 K HN 0.000 nan 8.250 nan 0.000 0.543