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_A DATA FIRST_RESID 1477 DATA SEQUENCE KPVKYTAAKL HEKGVLLDID DLQTNQFKNV TFDIIATEDV GIFDVRSKFL DATA SEQUENCE GVEMEKVQLN IQDLLQMQYE GVAVMKMFDK VKVNVNLLIY LLNK 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 0.000 176.618 176.600 0.031 0.000 0.988 1477 K CA 0.000 56.299 56.287 0.020 0.000 0.838 1477 K CB 0.000 32.508 32.500 0.013 0.000 1.064 1478 P HA 0.304 nan 4.420 nan 0.000 0.266 1478 P C -0.195 177.110 177.300 0.009 0.000 1.195 1478 P CA -0.306 62.817 63.100 0.039 0.000 0.768 1478 P CB 0.951 32.672 31.700 0.035 0.000 0.838 1479 V N 3.967 123.889 119.914 0.013 0.000 2.439 1479 V HA 0.254 4.375 4.120 0.001 0.000 0.282 1479 V C 0.607 176.617 176.094 -0.140 0.000 1.039 1479 V CA -0.433 61.812 62.300 -0.090 0.000 0.913 1479 V CB 1.053 32.834 31.823 -0.070 0.000 0.983 1479 V HN 0.454 nan 8.190 nan 0.000 0.460 1480 K N 4.576 124.810 120.400 -0.276 0.000 2.182 1480 K HA 0.673 4.993 4.320 0.001 0.000 0.262 1480 K C -1.712 174.649 176.600 -0.399 0.000 0.957 1480 K CA -0.586 55.589 56.287 -0.187 0.000 0.842 1480 K CB 1.852 34.290 32.500 -0.103 0.000 1.099 1480 K HN 0.581 nan 8.250 nan 0.000 0.438 1481 Y N 0.109 120.474 120.300 0.109 0.000 2.421 1481 Y HA 0.142 4.693 4.550 0.000 0.000 0.339 1481 Y C 0.568 176.558 175.900 0.150 0.000 0.996 1481 Y CA -1.067 57.108 58.100 0.124 0.000 1.046 1481 Y CB 1.971 40.515 38.460 0.140 0.000 1.226 1481 Y HN 0.612 nan 8.280 nan 0.000 0.445 1482 T N -1.405 113.296 114.554 0.244 0.000 2.898 1482 T HA 0.415 4.765 4.350 0.001 0.000 0.301 1482 T C 1.289 176.140 174.700 0.253 0.000 1.049 1482 T CA -0.089 62.110 62.100 0.164 0.000 1.095 1482 T CB 1.534 70.463 68.868 0.102 0.000 0.976 1482 T HN 0.834 nan 8.240 nan 0.000 0.539 1483 A N 1.993 124.921 122.820 0.180 0.000 1.908 1483 A HA 0.122 4.443 4.320 0.001 0.000 0.218 1483 A C 2.661 180.401 177.584 0.260 0.000 1.181 1483 A CA 1.885 54.055 52.037 0.222 0.000 0.627 1483 A CB -1.532 17.436 19.000 -0.053 0.000 0.818 1483 A HN 1.274 nan 8.150 nan 0.000 0.445 1484 A N -0.175 122.812 122.820 0.278 0.000 1.902 1484 A HA -0.179 4.141 4.320 0.001 0.000 0.217 1484 A C 2.078 179.824 177.584 0.271 0.000 1.181 1484 A CA 2.410 54.647 52.037 0.332 0.000 0.623 1484 A CB -0.433 18.707 19.000 0.233 0.000 0.818 1484 A HN 0.471 nan 8.150 nan 0.000 0.443 1485 K N 0.146 120.676 120.400 0.216 0.000 2.026 1485 K HA -0.029 4.291 4.320 0.001 0.000 0.208 1485 K C 1.750 178.453 176.600 0.172 0.000 1.048 1485 K CA 1.563 57.963 56.287 0.189 0.000 0.929 1485 K CB -0.582 32.048 32.500 0.216 0.000 0.713 1485 K HN 0.467 nan 8.250 nan 0.000 0.439 1486 L N -0.414 120.916 121.223 0.178 0.000 2.131 1486 L HA -0.192 4.148 4.340 0.001 0.000 0.210 1486 L C 2.628 179.593 176.870 0.157 0.000 1.092 1486 L CA 1.632 56.525 54.840 0.089 0.000 0.759 1486 L CB -0.620 41.458 42.059 0.032 0.000 0.903 1486 L HN 0.466 nan 8.230 nan 0.000 0.435 1487 H N 0.401 119.547 119.070 0.127 0.000 2.326 1487 H HA -0.165 4.391 4.556 0.001 0.000 0.301 1487 H C 2.125 177.512 175.328 0.098 0.000 1.081 1487 H CA 1.604 57.746 56.048 0.156 0.000 1.334 1487 H CB 0.384 30.331 29.762 0.308 0.000 1.385 1487 H HN 0.373 nan 8.280 nan 0.000 0.504 1488 E N 0.620 120.896 120.200 0.127 0.000 2.058 1488 E HA -0.180 4.171 4.350 0.001 0.000 0.194 1488 E C 2.195 178.799 176.600 0.007 0.000 0.997 1488 E CA 1.288 57.699 56.400 0.018 0.000 0.801 1488 E CB 0.072 29.804 29.700 0.054 0.000 0.746 1488 E HN 0.429 nan 8.360 nan 0.000 0.450 1489 K N -1.065 119.356 120.400 0.035 0.000 2.283 1489 K HA -0.032 4.288 4.320 0.001 0.000 0.202 1489 K C 1.303 177.898 176.600 -0.008 0.000 1.048 1489 K CA 0.647 56.940 56.287 0.010 0.000 0.948 1489 K CB 0.229 32.732 32.500 0.006 0.000 0.742 1489 K HN 0.325 nan 8.250 nan 0.000 0.458 1490 G N 0.136 108.939 108.800 0.005 0.000 2.194 1490 G HA2 -0.262 3.699 3.960 0.001 0.000 0.236 1490 G HA3 -0.262 3.699 3.960 0.001 0.000 0.236 1490 G C 0.950 175.849 174.900 -0.001 0.000 0.987 1490 G CA 0.263 45.364 45.100 0.001 0.000 0.635 1490 G HN 0.106 nan 8.290 nan 0.000 0.520 1491 V N 0.110 120.012 119.914 -0.020 0.000 2.343 1491 V HA 0.107 4.227 4.120 0.001 0.000 0.247 1491 V C 1.504 177.570 176.094 -0.045 0.000 1.051 1491 V CA 1.991 64.254 62.300 -0.062 0.000 1.036 1491 V CB -0.236 31.509 31.823 -0.130 0.000 0.654 1491 V HN 0.542 nan 8.190 nan 0.000 0.451 1492 L N -0.491 120.742 121.223 0.017 0.000 2.282 1492 L HA 0.418 4.758 4.340 0.001 0.000 0.288 1492 L C 0.473 177.450 176.870 0.178 0.000 1.033 1492 L CA 0.230 55.096 54.840 0.043 0.000 0.807 1492 L CB 1.430 43.514 42.059 0.042 0.000 1.209 1492 L HN -0.081 nan 8.230 nan 0.000 0.423 1493 L N 3.016 124.316 121.223 0.128 0.000 2.145 1493 L HA 0.409 4.750 4.340 0.001 0.000 0.201 1493 L C 0.186 177.194 176.870 0.231 0.000 1.075 1493 L CA 0.846 55.800 54.840 0.190 0.000 0.773 1493 L CB -0.252 41.867 42.059 0.101 0.000 0.936 1493 L HN 0.729 nan 8.230 nan 0.000 0.451 1494 D N -2.344 118.128 120.400 0.119 0.000 2.694 1494 D HA 0.426 5.066 4.640 0.001 0.000 0.260 1494 D C -1.490 174.829 176.300 0.032 0.000 1.250 1494 D CA -0.384 53.698 54.000 0.136 0.000 0.763 1494 D CB 1.594 42.485 40.800 0.152 0.000 1.311 1494 D HN -0.149 nan 8.370 nan 0.000 0.420 1495 I N 1.954 122.553 120.570 0.048 0.000 2.439 1495 I HA 0.235 4.405 4.170 0.001 0.000 0.285 1495 I C -0.614 175.558 176.117 0.091 0.000 1.021 1495 I CA -0.886 60.406 61.300 -0.013 0.000 1.091 1495 I CB 1.686 39.556 38.000 -0.215 0.000 1.242 1495 I HN 0.159 nan 8.210 nan 0.000 0.439 1496 D N 4.603 125.044 120.400 0.067 0.000 2.458 1496 D HA 0.189 4.829 4.640 0.001 0.000 0.243 1496 D C 0.934 177.270 176.300 0.060 0.000 1.146 1496 D CA 1.596 55.635 54.000 0.065 0.000 0.877 1496 D CB 0.658 41.486 40.800 0.046 0.000 1.176 1496 D HN 0.883 nan 8.370 nan 0.000 0.461 1497 D N 0.554 120.994 120.400 0.066 0.000 3.017 1497 D HA -0.199 4.441 4.640 0.001 0.000 0.220 1497 D C -0.165 176.179 176.300 0.072 0.000 1.141 1497 D CA 0.749 54.779 54.000 0.050 0.000 0.848 1497 D CB -1.827 38.984 40.800 0.018 0.000 1.102 1497 D HN 0.268 nan 8.370 nan 0.000 0.427 1498 L N -0.275 121.031 121.223 0.138 0.000 2.376 1498 L HA 0.627 4.967 4.340 0.001 0.000 0.275 1498 L C -0.011 177.005 176.870 0.244 0.000 0.987 1498 L CA -0.783 54.186 54.840 0.216 0.000 0.828 1498 L CB 2.101 44.326 42.059 0.277 0.000 1.249 1498 L HN 0.254 nan 8.230 nan 0.000 0.409 1499 Q N 2.437 122.332 119.800 0.157 0.000 2.364 1499 Q HA 0.391 4.732 4.340 0.001 0.000 0.267 1499 Q C 1.368 177.358 176.000 -0.017 0.000 0.999 1499 Q CA 1.082 56.922 55.803 0.062 0.000 0.886 1499 Q CB 0.810 29.574 28.738 0.043 0.000 1.243 1499 Q HN 0.901 nan 8.270 nan 0.000 0.415 1500 T N 0.949 115.354 114.554 -0.248 0.000 2.929 1500 T HA -0.175 4.175 4.350 0.001 0.000 0.271 1500 T C 1.090 175.579 174.700 -0.351 0.000 1.085 1500 T CA 1.500 63.177 62.100 -0.706 0.000 1.125 1500 T CB -0.513 68.019 68.868 -0.561 0.000 0.874 1500 T HN 0.668 nan 8.240 nan 0.000 0.494 1501 N N 0.568 119.193 118.700 -0.124 0.000 2.571 1501 N HA -0.034 4.706 4.740 0.001 0.000 0.189 1501 N C 1.283 176.808 175.510 0.026 0.000 1.154 1501 N CA 0.433 53.461 53.050 -0.037 0.000 0.907 1501 N CB -0.007 38.468 38.487 -0.019 0.000 0.977 1501 N HN 0.637 nan 8.380 nan 0.000 0.449 1502 Q N -1.302 118.554 119.800 0.093 0.000 2.217 1502 Q HA 0.204 4.544 4.340 0.001 0.000 0.217 1502 Q C 0.225 176.366 176.000 0.234 0.000 0.844 1502 Q CA -0.312 55.577 55.803 0.144 0.000 0.957 1502 Q CB 0.090 28.953 28.738 0.208 0.000 1.127 1502 Q HN 0.219 nan 8.270 nan 0.000 0.503 1503 F N 2.481 122.422 119.950 -0.015 0.000 2.269 1503 F HA -0.148 4.380 4.527 0.001 0.000 0.301 1503 F C 2.167 177.938 175.800 -0.048 0.000 1.082 1503 F CA 1.135 59.122 58.000 -0.021 0.000 1.360 1503 F CB -0.292 38.704 39.000 -0.007 0.000 1.041 1503 F HN 0.133 nan 8.300 nan 0.000 0.512 1504 K N -0.471 120.009 120.400 0.133 0.000 2.280 1504 K HA -0.134 4.187 4.320 0.001 0.000 0.202 1504 K C 1.085 177.635 176.600 -0.084 0.000 1.047 1504 K CA 1.576 57.882 56.287 0.030 0.000 0.942 1504 K CB -0.388 32.122 32.500 0.018 0.000 0.739 1504 K HN 0.138 nan 8.250 nan 0.000 0.457 1505 N N 0.967 119.563 118.700 -0.173 0.000 2.398 1505 N HA 0.034 4.775 4.740 0.001 0.000 0.188 1505 N C -0.473 174.720 175.510 -0.528 0.000 1.122 1505 N CA 0.235 53.044 53.050 -0.401 0.000 0.866 1505 N CB 0.569 38.693 38.487 -0.606 0.000 0.970 1505 N HN -0.012 nan 8.380 nan 0.000 0.462 1506 V N 1.464 121.171 119.914 -0.345 0.000 2.435 1506 V HA 0.378 4.498 4.120 0.001 0.000 0.290 1506 V C 0.388 176.261 176.094 -0.369 0.000 1.030 1506 V CA -0.551 61.527 62.300 -0.370 0.000 0.881 1506 V CB 1.484 33.107 31.823 -0.334 0.000 0.983 1506 V HN 0.186 nan 8.190 nan 0.000 0.445 1507 T N 1.300 115.585 114.554 -0.448 0.000 2.916 1507 T HA 0.807 5.157 4.350 0.001 0.000 0.292 1507 T C -1.064 173.272 174.700 -0.608 0.000 1.064 1507 T CA -0.610 61.278 62.100 -0.354 0.000 1.011 1507 T CB 1.835 70.614 68.868 -0.149 0.000 1.152 1507 T HN 0.142 nan 8.240 nan 0.000 0.510 1508 F N 0.600 120.594 119.950 0.074 0.000 2.493 1508 F HA 0.489 5.016 4.527 0.000 0.000 0.329 1508 F C -0.356 175.517 175.800 0.121 0.000 1.126 1508 F CA -0.955 57.113 58.000 0.113 0.000 0.937 1508 F CB 1.807 40.904 39.000 0.161 0.000 1.146 1508 F HN 0.480 nan 8.300 nan 0.000 0.442 1509 D N 4.143 124.691 120.400 0.248 0.000 2.233 1509 D HA 0.462 5.102 4.640 0.001 0.000 0.240 1509 D C -0.221 176.211 176.300 0.221 0.000 1.074 1509 D CA 0.008 54.115 54.000 0.178 0.000 0.838 1509 D CB 1.827 42.689 40.800 0.104 0.000 1.124 1509 D HN 0.319 nan 8.370 nan 0.000 0.475 1510 I N 3.225 123.918 120.570 0.206 0.000 2.355 1510 I HA 0.376 4.547 4.170 0.001 0.000 0.288 1510 I C -0.178 176.064 176.117 0.207 0.000 0.999 1510 I CA -0.648 60.782 61.300 0.217 0.000 1.163 1510 I CB 1.115 39.238 38.000 0.206 0.000 1.316 1510 I HN 0.092 nan 8.210 nan 0.000 0.454 1511 I N 5.337 126.041 120.570 0.224 0.000 2.436 1511 I HA 0.511 4.682 4.170 0.001 0.000 0.289 1511 I C 0.544 176.769 176.117 0.179 0.000 1.010 1511 I CA -0.640 60.762 61.300 0.170 0.000 1.098 1511 I CB 1.941 40.005 38.000 0.107 0.000 1.266 1511 I HN 0.583 nan 8.210 nan 0.000 0.434 1512 A N 4.207 127.103 122.820 0.126 0.000 2.448 1512 A HA 0.565 4.885 4.320 0.001 0.000 0.239 1512 A C 0.405 177.928 177.584 -0.101 0.000 1.080 1512 A CA 0.132 52.137 52.037 -0.053 0.000 0.779 1512 A CB 0.215 19.200 19.000 -0.025 0.000 1.026 1512 A HN 0.816 nan 8.150 nan 0.000 0.499 1513 T N -2.548 111.880 114.554 -0.210 0.000 2.883 1513 T HA 0.480 4.830 4.350 0.001 0.000 0.284 1513 T C 0.756 175.377 174.700 -0.132 0.000 1.041 1513 T CA 0.282 62.300 62.100 -0.138 0.000 1.007 1513 T CB 1.138 69.925 68.868 -0.134 0.000 1.220 1513 T HN 1.086 nan 8.240 nan 0.000 0.552 1514 E N -0.828 119.318 120.200 -0.089 0.000 2.478 1514 E HA 0.023 4.373 4.350 0.001 0.000 0.198 1514 E C -0.238 176.312 176.600 -0.082 0.000 1.046 1514 E CA 0.396 56.753 56.400 -0.072 0.000 0.870 1514 E CB -0.742 28.930 29.700 -0.047 0.000 0.818 1514 E HN 0.728 nan 8.360 nan 0.000 0.527 1515 D N 0.593 120.924 120.400 -0.114 0.000 2.256 1515 D HA 0.201 4.841 4.640 0.001 0.000 0.240 1515 D C 1.537 177.732 176.300 -0.174 0.000 1.062 1515 D CA 0.282 54.214 54.000 -0.114 0.000 0.832 1515 D CB 2.158 42.901 40.800 -0.097 0.000 1.135 1515 D HN 0.188 nan 8.370 nan 0.000 0.484 1516 V N 1.338 121.176 119.914 -0.127 0.000 2.594 1516 V HA -0.066 4.055 4.120 0.001 0.000 0.253 1516 V C 1.678 177.681 176.094 -0.152 0.000 1.069 1516 V CA 1.896 64.116 62.300 -0.132 0.000 1.082 1516 V CB -0.631 31.161 31.823 -0.051 0.000 0.680 1516 V HN 0.607 nan 8.190 nan 0.000 0.469 1517 G N -0.191 108.544 108.800 -0.109 0.000 2.985 1517 G HA2 0.342 4.302 3.960 0.001 0.000 0.209 1517 G HA3 0.342 4.302 3.960 0.001 0.000 0.209 1517 G C 0.514 175.372 174.900 -0.070 0.000 1.165 1517 G CA -0.021 45.057 45.100 -0.038 0.000 0.776 1517 G HN 0.558 nan 8.290 nan 0.000 0.541 1518 I N 0.282 120.688 120.570 -0.274 0.000 2.465 1518 I HA 0.462 4.632 4.170 0.001 0.000 0.291 1518 I C -1.249 174.584 176.117 -0.473 0.000 1.014 1518 I CA -0.877 60.298 61.300 -0.208 0.000 1.093 1518 I CB 2.155 40.084 38.000 -0.119 0.000 1.267 1518 I HN -0.179 nan 8.210 nan 0.000 0.431 1519 F N 3.161 123.106 119.950 -0.008 0.000 2.495 1519 F HA 0.328 4.855 4.527 0.001 0.000 0.327 1519 F C 0.104 175.911 175.800 0.012 0.000 1.103 1519 F CA -0.749 57.254 58.000 0.004 0.000 0.949 1519 F CB 1.509 40.511 39.000 0.003 0.000 1.142 1519 F HN 0.337 nan 8.300 nan 0.000 0.457 1520 D N 2.822 123.327 120.400 0.175 0.000 2.359 1520 D HA 0.377 5.017 4.640 0.001 0.000 0.230 1520 D C -1.135 175.275 176.300 0.183 0.000 1.118 1520 D CA -0.078 54.003 54.000 0.136 0.000 0.844 1520 D CB 1.250 42.104 40.800 0.090 0.000 1.059 1520 D HN 0.196 nan 8.370 nan 0.000 0.493 1521 V N 5.815 125.844 119.914 0.192 0.000 2.357 1521 V HA 0.451 4.571 4.120 0.001 0.000 0.284 1521 V C 0.248 176.556 176.094 0.357 0.000 1.018 1521 V CA -0.862 61.593 62.300 0.259 0.000 0.841 1521 V CB 1.245 33.194 31.823 0.210 0.000 0.991 1521 V HN 0.378 nan 8.190 nan 0.000 0.437 1522 R N 2.586 123.271 120.500 0.309 0.000 2.407 1522 R HA 0.542 4.883 4.340 0.001 0.000 0.303 1522 R C -0.113 176.313 176.300 0.210 0.000 0.981 1522 R CA -0.405 55.838 56.100 0.237 0.000 0.905 1522 R CB 1.740 32.116 30.300 0.127 0.000 1.099 1522 R HN 0.616 nan 8.270 nan 0.000 0.459 1523 S N 2.483 118.188 115.700 0.007 0.000 2.422 1523 S HA 0.380 4.850 4.470 0.001 0.000 0.308 1523 S C -0.638 173.807 174.600 -0.259 0.000 1.097 1523 S CA -0.660 57.379 58.200 -0.269 0.000 1.099 1523 S CB 0.318 63.089 63.200 -0.714 0.000 0.976 1523 S HN 0.361 nan 8.310 nan 0.000 0.471 1524 K N 3.155 123.383 120.400 -0.287 0.000 2.203 1524 K HA 0.509 4.830 4.320 0.001 0.000 0.251 1524 K C -1.424 175.097 176.600 -0.132 0.000 0.944 1524 K CA -0.610 55.580 56.287 -0.161 0.000 0.829 1524 K CB 1.700 34.121 32.500 -0.130 0.000 1.125 1524 K HN 0.568 nan 8.250 nan 0.000 0.430 1525 F N 3.413 123.251 119.950 -0.186 0.000 2.536 1525 F HA 0.286 4.813 4.527 -0.001 0.000 0.322 1525 F C 0.005 175.743 175.800 -0.103 0.000 1.144 1525 F CA -0.678 57.229 58.000 -0.154 0.000 0.924 1525 F CB 0.690 39.607 39.000 -0.138 0.000 1.181 1525 F HN 0.532 nan 8.300 nan 0.000 0.438 1526 L N 6.530 127.519 121.223 -0.391 0.000 3.742 1526 L HA -0.300 4.040 4.340 0.001 0.000 0.431 1526 L C 1.112 177.932 176.870 -0.083 0.000 1.220 1526 L CA 1.018 55.733 54.840 -0.207 0.000 0.863 1526 L CB -1.736 40.252 42.059 -0.118 0.000 1.751 1526 L HN 1.181 nan 8.230 nan 0.000 0.922 1527 G N -2.036 106.708 108.800 -0.093 0.000 2.176 1527 G HA2 -0.271 3.690 3.960 0.001 0.000 0.253 1527 G HA3 -0.271 3.690 3.960 0.001 0.000 0.253 1527 G C 0.134 175.016 174.900 -0.031 0.000 0.979 1527 G CA 0.035 45.100 45.100 -0.058 0.000 0.641 1527 G HN 0.345 nan 8.290 nan 0.000 0.530 1528 V N 1.203 121.111 119.914 -0.009 0.000 2.394 1528 V HA 0.470 4.591 4.120 0.001 0.000 0.282 1528 V C 0.608 176.697 176.094 -0.009 0.000 1.031 1528 V CA -0.648 61.654 62.300 0.005 0.000 0.881 1528 V CB 1.780 33.623 31.823 0.032 0.000 0.982 1528 V HN 0.412 nan 8.190 nan 0.000 0.451 1529 E N 4.336 124.525 120.200 -0.018 0.000 2.299 1529 E HA 0.095 4.445 4.350 0.001 0.000 0.272 1529 E C 0.363 176.939 176.600 -0.040 0.000 1.043 1529 E CA -0.357 56.025 56.400 -0.031 0.000 0.895 1529 E CB 0.676 30.369 29.700 -0.011 0.000 1.011 1529 E HN 0.559 nan 8.360 nan 0.000 0.432 1530 M N 2.646 122.200 119.600 -0.078 0.000 2.615 1530 M HA 0.251 4.732 4.480 0.001 0.000 0.262 1530 M C 0.011 176.246 176.300 -0.108 0.000 1.198 1530 M CA 0.929 56.171 55.300 -0.098 0.000 1.165 1530 M CB -0.100 32.418 32.600 -0.136 0.000 1.310 1530 M HN 0.470 nan 8.290 nan 0.000 0.494 1531 E N 0.393 120.508 120.200 -0.142 0.000 2.416 1531 E HA 0.421 4.771 4.350 0.001 0.000 0.280 1531 E C -1.176 175.444 176.600 0.033 0.000 1.055 1531 E CA -0.629 55.717 56.400 -0.091 0.000 0.825 1531 E CB 3.130 32.678 29.700 -0.252 0.000 1.312 1531 E HN 0.076 nan 8.360 nan 0.000 0.452 1532 K N -0.463 120.097 120.400 0.268 0.000 2.532 1532 K HA 0.772 5.092 4.320 0.001 0.000 0.265 1532 K C -1.736 175.098 176.600 0.389 0.000 0.948 1532 K CA -0.849 55.656 56.287 0.363 0.000 0.842 1532 K CB 2.542 35.153 32.500 0.185 0.000 1.392 1532 K HN 0.259 nan 8.250 nan 0.000 0.436 1533 V N 1.307 121.385 119.914 0.272 0.000 2.932 1533 V HA 0.317 4.437 4.120 0.001 0.000 0.307 1533 V C -1.760 174.355 176.094 0.034 0.000 1.147 1533 V CA -0.512 61.815 62.300 0.046 0.000 0.951 1533 V CB 2.394 34.055 31.823 -0.271 0.000 1.031 1533 V HN 0.825 nan 8.190 nan 0.000 0.426 1534 Q N 5.626 125.436 119.800 0.015 0.000 2.314 1534 Q HA 0.565 4.905 4.340 0.001 0.000 0.259 1534 Q C -1.093 174.908 176.000 0.002 0.000 0.951 1534 Q CA -0.172 55.645 55.803 0.024 0.000 0.909 1534 Q CB 1.914 30.662 28.738 0.018 0.000 1.236 1534 Q HN 0.667 nan 8.270 nan 0.000 0.444 1535 L N 2.802 124.046 121.223 0.035 0.000 2.305 1535 L HA 0.385 4.725 4.340 0.001 0.000 0.284 1535 L C 0.144 177.061 176.870 0.078 0.000 1.013 1535 L CA -0.837 54.019 54.840 0.026 0.000 0.819 1535 L CB 1.258 43.325 42.059 0.013 0.000 1.227 1535 L HN 0.429 nan 8.230 nan 0.000 0.417 1536 N N 3.284 122.005 118.700 0.035 0.000 2.426 1536 N HA 0.171 4.911 4.740 0.001 0.000 0.257 1536 N C 0.714 176.249 175.510 0.040 0.000 1.002 1536 N CA -0.082 52.992 53.050 0.039 0.000 0.942 1536 N CB 1.377 39.869 38.487 0.009 0.000 1.112 1536 N HN 0.685 nan 8.380 nan 0.000 0.499 1537 I N 2.897 123.518 120.570 0.084 0.000 2.423 1537 I HA -0.300 3.870 4.170 0.001 0.000 0.254 1537 I C 2.109 178.227 176.117 0.002 0.000 1.151 1537 I CA 1.188 62.519 61.300 0.051 0.000 1.421 1537 I CB 0.156 38.220 38.000 0.108 0.000 1.079 1537 I HN 0.720 nan 8.210 nan 0.000 0.431 1538 Q N 0.500 120.306 119.800 0.009 0.000 2.096 1538 Q HA -0.270 4.070 4.340 0.001 0.000 0.204 1538 Q C 1.639 177.618 176.000 -0.035 0.000 0.982 1538 Q CA 2.110 57.912 55.803 -0.002 0.000 0.850 1538 Q CB 0.000 28.750 28.738 0.018 0.000 0.901 1538 Q HN 0.498 nan 8.270 nan 0.000 0.422 1539 D N 0.235 120.616 120.400 -0.032 0.000 2.144 1539 D HA -0.119 4.521 4.640 0.001 0.000 0.200 1539 D C 1.979 178.225 176.300 -0.090 0.000 0.978 1539 D CA 0.890 54.862 54.000 -0.048 0.000 0.833 1539 D CB -0.034 40.744 40.800 -0.037 0.000 0.961 1539 D HN 0.348 nan 8.370 nan 0.000 0.470 1540 L N 0.253 121.418 121.223 -0.096 0.000 2.093 1540 L HA -0.103 4.238 4.340 0.001 0.000 0.208 1540 L C 2.560 179.303 176.870 -0.211 0.000 1.085 1540 L CA 0.578 55.342 54.840 -0.126 0.000 0.755 1540 L CB -0.360 41.639 42.059 -0.100 0.000 0.904 1540 L HN 0.013 nan 8.230 nan 0.000 0.435 1541 L N -0.694 120.381 121.223 -0.247 0.000 2.093 1541 L HA -0.209 4.132 4.340 0.001 0.000 0.208 1541 L C 2.698 178.996 176.870 -0.952 0.000 1.085 1541 L CA 1.153 55.697 54.840 -0.494 0.000 0.755 1541 L CB -0.412 41.460 42.059 -0.312 0.000 0.904 1541 L HN 0.329 nan 8.230 nan 0.000 0.435 1542 Q N -0.619 118.888 119.800 -0.488 0.000 2.124 1542 Q HA -0.211 4.129 4.340 0.001 0.000 0.202 1542 Q C 2.320 178.182 176.000 -0.230 0.000 0.977 1542 Q CA 1.520 57.164 55.803 -0.264 0.000 0.850 1542 Q CB -0.115 28.612 28.738 -0.019 0.000 0.901 1542 Q HN 0.532 nan 8.270 nan 0.000 0.429 1543 M N 0.124 119.597 119.600 -0.212 0.000 2.117 1543 M HA -0.230 4.250 4.480 0.001 0.000 0.262 1543 M C 2.307 178.520 176.300 -0.145 0.000 1.065 1543 M CA 1.443 56.663 55.300 -0.133 0.000 1.114 1543 M CB -0.288 32.245 32.600 -0.113 0.000 1.361 1543 M HN 0.209 nan 8.290 nan 0.000 0.408 1544 Q N -0.065 119.582 119.800 -0.255 0.000 2.297 1544 Q HA -0.205 4.135 4.340 0.001 0.000 0.208 1544 Q C 1.276 177.241 176.000 -0.057 0.000 0.981 1544 Q CA 1.486 57.174 55.803 -0.192 0.000 0.876 1544 Q CB 0.097 28.690 28.738 -0.241 0.000 0.921 1544 Q HN 0.557 nan 8.270 nan 0.000 0.446 1545 Y N -0.009 120.288 120.300 -0.005 0.000 2.490 1545 Y HA 0.082 4.632 4.550 0.001 0.000 0.285 1545 Y C 1.648 177.546 175.900 -0.004 0.000 1.117 1545 Y CA 0.262 58.359 58.100 -0.004 0.000 1.262 1545 Y CB 0.101 38.560 38.460 -0.003 0.000 1.043 1545 Y HN 0.105 nan 8.280 nan 0.000 0.553 1546 E N 0.100 120.372 120.200 0.120 0.000 2.511 1546 E HA 0.074 4.425 4.350 0.001 0.000 0.196 1546 E C 1.488 178.117 176.600 0.047 0.000 1.066 1546 E CA 0.693 57.134 56.400 0.069 0.000 0.871 1546 E CB -0.396 29.325 29.700 0.036 0.000 0.863 1546 E HN 0.501 nan 8.360 nan 0.000 0.520 1547 G N 1.395 110.226 108.800 0.052 0.000 2.273 1547 G HA2 -0.279 3.682 3.960 0.001 0.000 0.280 1547 G HA3 -0.279 3.682 3.960 0.001 0.000 0.280 1547 G C 0.241 175.145 174.900 0.006 0.000 1.047 1547 G CA 0.398 45.516 45.100 0.029 0.000 0.869 1547 G HN 0.164 nan 8.290 nan 0.000 0.502 1548 V N -0.054 119.855 119.914 -0.009 0.000 2.406 1548 V HA 0.608 4.728 4.120 0.001 0.000 0.272 1548 V C 1.322 177.398 176.094 -0.030 0.000 1.043 1548 V CA 0.356 62.645 62.300 -0.020 0.000 0.915 1548 V CB 1.175 32.981 31.823 -0.028 0.000 0.988 1548 V HN 0.749 nan 8.190 nan 0.000 0.466 1549 A N 4.892 127.698 122.820 -0.024 0.000 2.030 1549 A HA 0.405 4.726 4.320 0.001 0.000 0.215 1549 A C 0.787 178.350 177.584 -0.034 0.000 1.164 1549 A CA 1.036 53.057 52.037 -0.028 0.000 0.697 1549 A CB 0.216 19.205 19.000 -0.019 0.000 0.827 1549 A HN 1.136 nan 8.150 nan 0.000 0.457 1550 V N -2.621 117.274 119.914 -0.032 0.000 3.007 1550 V HA 0.861 4.982 4.120 0.001 0.000 0.311 1550 V C -0.841 175.230 176.094 -0.040 0.000 1.120 1550 V CA -0.802 61.477 62.300 -0.034 0.000 0.980 1550 V CB 1.421 33.233 31.823 -0.019 0.000 1.033 1550 V HN 0.636 nan 8.190 nan 0.000 0.429 1551 M N 1.196 120.766 119.600 -0.051 0.000 2.716 1551 M HA 0.713 5.194 4.480 0.001 0.000 0.278 1551 M C -1.109 175.156 176.300 -0.058 0.000 1.281 1551 M CA -0.626 54.641 55.300 -0.056 0.000 0.814 1551 M CB 1.928 34.483 32.600 -0.075 0.000 1.719 1551 M HN 0.409 nan 8.290 nan 0.000 0.457 1552 K N 1.384 121.749 120.400 -0.058 0.000 2.414 1552 K HA 0.361 4.682 4.320 0.001 0.000 0.251 1552 K C -0.036 176.503 176.600 -0.101 0.000 1.037 1552 K CA -0.112 56.147 56.287 -0.048 0.000 0.980 1552 K CB 1.247 33.739 32.500 -0.014 0.000 1.280 1552 K HN 0.979 nan 8.250 nan 0.000 0.451 1553 M N 2.425 121.929 119.600 -0.160 0.000 2.229 1553 M HA 0.018 4.498 4.480 0.001 0.000 0.264 1553 M C -0.710 175.224 176.300 -0.612 0.000 1.063 1553 M CA 1.729 56.813 55.300 -0.360 0.000 1.114 1553 M CB 0.338 32.709 32.600 -0.382 0.000 1.387 1553 M HN 0.288 nan 8.290 nan 0.000 0.420 1554 F N -0.672 119.272 119.950 -0.010 0.000 2.603 1554 F HA 0.279 4.806 4.527 -0.000 0.000 0.317 1554 F C 0.758 176.563 175.800 0.008 0.000 1.066 1554 F CA -1.150 56.861 58.000 0.018 0.000 0.941 1554 F CB 0.761 39.797 39.000 0.060 0.000 1.291 1554 F HN -0.195 nan 8.300 nan 0.000 0.472 1555 D N 0.382 120.901 120.400 0.198 0.000 2.315 1555 D HA -0.134 4.506 4.640 0.001 0.000 0.211 1555 D C 1.640 177.992 176.300 0.085 0.000 0.977 1555 D CA 1.232 55.292 54.000 0.100 0.000 0.894 1555 D CB 0.155 41.002 40.800 0.079 0.000 0.910 1555 D HN 0.418 nan 8.370 nan 0.000 0.490 1556 K N -0.622 119.848 120.400 0.117 0.000 2.412 1556 K HA 0.111 4.431 4.320 0.001 0.000 0.202 1556 K C 0.101 176.752 176.600 0.086 0.000 1.102 1556 K CA 0.078 56.414 56.287 0.082 0.000 1.027 1556 K CB 0.933 33.469 32.500 0.060 0.000 0.931 1556 K HN -0.103 nan 8.250 nan 0.000 0.557 1557 V N 3.048 123.038 119.914 0.126 0.000 2.313 1557 V HA 0.278 4.398 4.120 0.001 0.000 0.278 1557 V C -0.484 175.629 176.094 0.031 0.000 1.017 1557 V CA -0.842 61.521 62.300 0.105 0.000 0.823 1557 V CB 1.356 33.325 31.823 0.244 0.000 1.010 1557 V HN 0.157 nan 8.190 nan 0.000 0.443 1558 K N 4.439 124.847 120.400 0.012 0.000 2.227 1558 K HA 0.681 5.001 4.320 0.001 0.000 0.280 1558 K C -0.613 175.971 176.600 -0.027 0.000 1.041 1558 K CA -0.372 55.912 56.287 -0.005 0.000 0.905 1558 K CB 1.476 33.988 32.500 0.019 0.000 1.068 1558 K HN 0.628 nan 8.250 nan 0.000 0.470 1559 V N 1.014 120.895 119.914 -0.056 0.000 2.962 1559 V HA 0.446 4.567 4.120 0.001 0.000 0.313 1559 V C -0.750 175.305 176.094 -0.065 0.000 1.099 1559 V CA -1.200 61.053 62.300 -0.079 0.000 0.971 1559 V CB 1.803 33.539 31.823 -0.145 0.000 1.028 1559 V HN 0.832 nan 8.190 nan 0.000 0.430 1560 N N 1.963 120.626 118.700 -0.061 0.000 2.430 1560 N HA 0.220 4.960 4.740 0.001 0.000 0.265 1560 N C 0.832 176.299 175.510 -0.071 0.000 1.100 1560 N CA 0.010 53.028 53.050 -0.054 0.000 0.961 1560 N CB 1.885 40.347 38.487 -0.041 0.000 1.075 1560 N HN 0.646 nan 8.380 nan 0.000 0.478 1561 V N 4.381 124.254 119.914 -0.069 0.000 2.261 1561 V HA -0.245 3.876 4.120 0.001 0.000 0.246 1561 V C 1.952 178.004 176.094 -0.071 0.000 1.047 1561 V CA 1.502 63.754 62.300 -0.080 0.000 1.015 1561 V CB -0.541 31.233 31.823 -0.081 0.000 0.642 1561 V HN 0.678 nan 8.190 nan 0.000 0.446 1562 N N 0.147 118.813 118.700 -0.057 0.000 2.120 1562 N HA -0.094 4.646 4.740 0.001 0.000 0.188 1562 N C 1.729 177.224 175.510 -0.025 0.000 1.024 1562 N CA 1.354 54.380 53.050 -0.041 0.000 0.852 1562 N CB -0.455 38.008 38.487 -0.040 0.000 1.003 1562 N HN 0.396 nan 8.380 nan 0.000 0.424 1563 L N -0.099 121.100 121.223 -0.040 0.000 2.156 1563 L HA -0.065 4.276 4.340 0.001 0.000 0.208 1563 L C 2.124 178.978 176.870 -0.026 0.000 1.095 1563 L CA 0.352 55.176 54.840 -0.026 0.000 0.770 1563 L CB -0.298 41.731 42.059 -0.051 0.000 0.914 1563 L HN 0.134 nan 8.230 nan 0.000 0.439 1564 L N 0.266 121.443 121.223 -0.078 0.000 2.056 1564 L HA -0.167 4.174 4.340 0.001 0.000 0.207 1564 L C 2.322 179.120 176.870 -0.121 0.000 1.078 1564 L CA 1.689 56.453 54.840 -0.128 0.000 0.749 1564 L CB -0.295 41.673 42.059 -0.151 0.000 0.901 1564 L HN 0.068 nan 8.230 nan 0.000 0.433 1565 I N -1.561 118.963 120.570 -0.077 0.000 2.208 1565 I HA -0.363 3.807 4.170 0.001 0.000 0.245 1565 I C 2.388 178.480 176.117 -0.042 0.000 1.097 1565 I CA 1.805 63.065 61.300 -0.066 0.000 1.363 1565 I CB -0.521 37.457 38.000 -0.037 0.000 1.051 1565 I HN 0.347 nan 8.210 nan 0.000 0.413 1566 Y N 1.304 121.541 120.300 -0.105 0.000 2.181 1566 Y HA -0.268 4.283 4.550 0.001 0.000 0.288 1566 Y C 2.379 178.214 175.900 -0.108 0.000 1.146 1566 Y CA 1.668 59.717 58.100 -0.085 0.000 1.164 1566 Y CB -0.214 38.205 38.460 -0.068 0.000 0.982 1566 Y HN 0.081 nan 8.280 nan 0.000 0.515 1567 L N -0.491 120.677 121.223 -0.091 0.000 2.046 1567 L HA -0.209 4.131 4.340 0.001 0.000 0.208 1567 L C 2.099 178.798 176.870 -0.285 0.000 1.077 1567 L CA 1.572 56.292 54.840 -0.199 0.000 0.747 1567 L CB -0.400 41.521 42.059 -0.229 0.000 0.896 1567 L HN 0.326 nan 8.230 nan 0.000 0.432 1568 L N 0.231 121.242 121.223 -0.354 0.000 2.141 1568 L HA -0.157 4.184 4.340 0.001 0.000 0.209 1568 L C 2.644 179.248 176.870 -0.443 0.000 1.094 1568 L CA 1.328 55.794 54.840 -0.623 0.000 0.763 1568 L CB -1.200 40.395 42.059 -0.773 0.000 0.908 1568 L HN 0.531 nan 8.230 nan 0.000 0.437 1569 N N 0.365 118.903 118.700 -0.271 0.000 2.398 1569 N HA 0.098 4.838 4.740 0.001 0.000 0.188 1569 N C 0.888 176.278 175.510 -0.201 0.000 1.122 1569 N CA 0.933 53.886 53.050 -0.160 0.000 0.866 1569 N CB -0.348 38.066 38.487 -0.122 0.000 0.970 1569 N HN 0.400 nan 8.380 nan 0.000 0.462 1570 K N 0.000 120.235 120.400 -0.274 0.000 2.780 1570 K HA 0.000 4.320 4.320 0.001 0.000 0.191 1570 K CA 0.000 56.135 56.287 -0.253 0.000 0.838 1570 K CB 0.000 32.293 32.500 -0.345 0.000 1.064 1570 K HN 0.000 nan 8.250 nan 0.000 0.543