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 3h6n_1_A DATA FIRST_RESID 1553 DATA SEQUENCE AKPRNLNVSF QGCGXDSLSV RAXDTDTLTQ VKEKILEAFC KNVPYSQWPR DATA SEQUENCE AEDVDLEWFA SSTQSYILRD LDDTSVVEDG RKKLNTLAHY KIPEGASLAX DATA SEQUENCE SLID 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 1553 A HA 0.000 nan 4.320 nan 0.000 0.244 1553 A C 0.000 177.579 177.584 -0.008 0.000 1.274 1553 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1553 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 1554 K N 1.996 122.389 120.400 -0.012 0.000 2.439 1554 K HA 0.983 5.311 4.320 0.013 0.000 0.260 1554 K C -3.416 173.175 176.600 -0.015 0.000 1.032 1554 K CA -1.701 54.578 56.287 -0.012 0.000 0.882 1554 K CB 0.539 33.031 32.500 -0.012 0.000 1.420 1554 K HN 0.540 nan 8.250 nan 0.000 0.455 1555 P HA 0.394 nan 4.420 nan 0.000 0.271 1555 P C -0.978 176.307 177.300 -0.025 0.000 1.218 1555 P CA -0.452 62.637 63.100 -0.018 0.000 0.780 1555 P CB 0.542 32.233 31.700 -0.015 0.000 0.901 1556 R N 2.240 122.721 120.500 -0.033 0.000 2.439 1556 R HA 0.353 4.701 4.340 0.013 0.000 0.310 1556 R C -0.510 175.764 176.300 -0.042 0.000 0.955 1556 R CA -0.544 55.530 56.100 -0.043 0.000 0.853 1556 R CB 1.024 31.285 30.300 -0.065 0.000 1.171 1556 R HN 0.444 nan 8.270 nan 0.000 0.449 1557 N N 4.187 122.865 118.700 -0.036 0.000 2.408 1557 N HA 0.268 5.016 4.740 0.013 0.000 0.257 1557 N C -0.336 175.151 175.510 -0.037 0.000 1.064 1557 N CA -0.167 52.863 53.050 -0.034 0.000 0.952 1557 N CB 1.474 39.946 38.487 -0.025 0.000 1.093 1557 N HN 0.307 nan 8.380 nan 0.000 0.490 1558 L N 2.179 123.376 121.223 -0.043 0.000 2.317 1558 L HA 0.385 4.732 4.340 0.013 0.000 0.281 1558 L C 0.216 177.070 176.870 -0.026 0.000 1.024 1558 L CA -0.802 54.011 54.840 -0.045 0.000 0.810 1558 L CB 1.178 43.201 42.059 -0.061 0.000 1.240 1558 L HN 0.298 nan 8.230 nan 0.000 0.427 1559 N N 1.781 120.476 118.700 -0.008 0.000 2.500 1559 N HA 0.330 5.078 4.740 0.013 0.000 0.236 1559 N C -1.096 174.433 175.510 0.031 0.000 1.022 1559 N CA -0.303 52.756 53.050 0.014 0.000 0.935 1559 N CB 1.319 39.825 38.487 0.032 0.000 1.147 1559 N HN 0.206 nan 8.380 nan 0.000 0.512 1560 V N 1.885 121.836 119.914 0.062 0.000 2.398 1560 V HA 0.386 4.514 4.120 0.013 0.000 0.286 1560 V C 0.165 176.423 176.094 0.274 0.000 1.026 1560 V CA -0.804 61.572 62.300 0.127 0.000 0.868 1560 V CB 1.213 33.145 31.823 0.183 0.000 0.982 1560 V HN 0.649 nan 8.190 nan 0.000 0.443 1561 S N 4.399 120.203 115.700 0.173 0.000 2.541 1561 S HA 0.669 5.147 4.470 0.013 0.000 0.283 1561 S C -0.825 173.797 174.600 0.037 0.000 1.196 1561 S CA -0.541 57.776 58.200 0.195 0.000 1.062 1561 S CB 1.238 64.528 63.200 0.150 0.000 1.009 1561 S HN 0.564 nan 8.310 nan 0.000 0.502 1562 F N 2.197 121.980 119.950 -0.279 0.000 2.332 1562 F HA 0.310 4.846 4.527 0.014 0.000 0.368 1562 F C 0.475 176.133 175.800 -0.236 0.000 1.110 1562 F CA -0.832 56.873 58.000 -0.492 0.000 1.087 1562 F CB 0.755 39.093 39.000 -1.104 0.000 1.235 1562 F HN 0.635 nan 8.300 nan 0.000 0.470 1563 Q N 3.474 123.404 119.800 0.218 0.000 2.299 1563 Q HA 0.436 4.784 4.340 0.013 0.000 0.246 1563 Q C 0.711 176.794 176.000 0.140 0.000 0.935 1563 Q CA 0.518 56.406 55.803 0.142 0.000 0.887 1563 Q CB 1.657 30.456 28.738 0.102 0.000 1.223 1563 Q HN 1.056 nan 8.270 nan 0.000 0.439 1564 G N 0.199 109.032 108.800 0.055 0.000 2.481 1564 G HA2 -0.211 3.757 3.960 0.013 0.000 0.200 1564 G HA3 -0.211 3.757 3.960 0.013 0.000 0.200 1564 G C -0.015 174.868 174.900 -0.030 0.000 1.012 1564 G CA -0.101 45.007 45.100 0.013 0.000 0.676 1564 G HN 0.792 nan 8.290 nan 0.000 0.488 1565 C N 0.178 119.445 119.300 -0.055 0.000 3.154 1565 C HA 0.972 5.440 4.460 0.013 0.000 0.312 1565 C C 1.089 176.059 174.990 -0.033 0.000 1.349 1565 C CA -0.278 58.704 59.018 -0.059 0.000 1.518 1565 C CB 1.283 28.961 27.740 -0.104 0.000 1.934 1565 C HN 1.268 nan 8.230 nan 0.000 0.462 1569 S N 0.217 116.009 115.700 0.154 0.000 2.585 1569 S HA 0.540 5.018 4.470 0.013 0.000 0.273 1569 S C 0.147 174.788 174.600 0.069 0.000 1.339 1569 S CA -0.439 57.870 58.200 0.181 0.000 1.028 1569 S CB 0.509 63.785 63.200 0.127 0.000 0.906 1569 S HN 0.223 nan 8.310 nan 0.000 0.528 1570 L N 1.311 122.525 121.223 -0.015 0.000 2.362 1570 L HA 0.456 4.804 4.340 0.013 0.000 0.271 1570 L C 0.113 176.903 176.870 -0.134 0.000 1.002 1570 L CA -0.586 54.128 54.840 -0.209 0.000 0.818 1570 L CB 2.112 43.785 42.059 -0.644 0.000 1.298 1570 L HN 0.539 nan 8.230 nan 0.000 0.420 1571 S N 1.533 117.167 115.700 -0.111 0.000 2.489 1571 S HA 0.556 5.034 4.470 0.013 0.000 0.277 1571 S C -0.581 173.959 174.600 -0.099 0.000 1.230 1571 S CA -0.448 57.706 58.200 -0.077 0.000 1.053 1571 S CB 0.520 63.690 63.200 -0.051 0.000 0.955 1571 S HN 0.298 nan 8.310 nan 0.000 0.488 1572 V N 6.557 126.424 119.914 -0.080 0.000 2.531 1572 V HA 0.491 4.619 4.120 0.013 0.000 0.301 1572 V C 0.155 176.219 176.094 -0.050 0.000 1.034 1572 V CA -0.911 61.344 62.300 -0.075 0.000 0.865 1572 V CB 1.723 33.502 31.823 -0.073 0.000 0.995 1572 V HN 0.777 nan 8.190 nan 0.000 0.424 1573 R N 2.897 123.373 120.500 -0.041 0.000 2.234 1573 R HA 0.741 5.089 4.340 0.013 0.000 0.324 1573 R C -0.249 176.036 176.300 -0.025 0.000 1.054 1573 R CA 0.106 56.188 56.100 -0.031 0.000 0.912 1573 R CB 1.223 31.507 30.300 -0.026 0.000 1.030 1573 R HN 0.915 nan 8.270 nan 0.000 0.455 1577 T N -1.038 113.517 114.554 0.001 0.000 3.100 1577 T HA 0.118 4.476 4.350 0.013 0.000 0.253 1577 T C 0.422 175.126 174.700 0.007 0.000 1.118 1577 T CA -0.063 62.040 62.100 0.004 0.000 1.058 1577 T CB 0.191 69.060 68.868 0.001 0.000 0.953 1577 T HN -0.204 nan 8.240 nan 0.000 0.515 1578 D N 4.074 124.479 120.400 0.008 0.000 2.458 1578 D HA 0.155 4.803 4.640 0.013 0.000 0.243 1578 D C 0.901 177.214 176.300 0.021 0.000 1.146 1578 D CA 0.418 54.425 54.000 0.013 0.000 0.877 1578 D CB 1.073 41.880 40.800 0.011 0.000 1.176 1578 D HN 0.487 nan 8.370 nan 0.000 0.461 1579 T N -0.351 114.216 114.554 0.020 0.000 2.856 1579 T HA 0.085 4.442 4.350 0.013 0.000 0.306 1579 T C 1.661 176.384 174.700 0.039 0.000 1.062 1579 T CA -0.570 61.546 62.100 0.027 0.000 1.083 1579 T CB 0.563 69.443 68.868 0.019 0.000 0.984 1579 T HN 0.269 nan 8.240 nan 0.000 0.542 1580 L N 1.226 122.483 121.223 0.057 0.000 2.275 1580 L HA -0.019 4.329 4.340 0.013 0.000 0.215 1580 L C 3.061 179.951 176.870 0.034 0.000 1.119 1580 L CA 1.160 56.032 54.840 0.053 0.000 0.790 1580 L CB -0.807 41.304 42.059 0.086 0.000 0.919 1580 L HN 0.877 nan 8.230 nan 0.000 0.443 1581 T N -1.027 113.550 114.554 0.037 0.000 2.708 1581 T HA -0.229 4.129 4.350 0.013 0.000 0.266 1581 T C 1.878 176.605 174.700 0.045 0.000 1.037 1581 T CA 1.331 63.454 62.100 0.039 0.000 1.146 1581 T CB -0.098 68.793 68.868 0.040 0.000 0.865 1581 T HN 0.397 nan 8.240 nan 0.000 0.435 1582 Q N 0.144 119.968 119.800 0.040 0.000 2.124 1582 Q HA -0.055 4.293 4.340 0.013 0.000 0.202 1582 Q C 2.535 178.558 176.000 0.038 0.000 0.977 1582 Q CA 1.003 56.831 55.803 0.042 0.000 0.850 1582 Q CB -0.297 28.459 28.738 0.031 0.000 0.901 1582 Q HN 0.330 nan 8.270 nan 0.000 0.429 1583 V N 1.308 121.238 119.914 0.026 0.000 2.295 1583 V HA -0.291 3.836 4.120 0.013 0.000 0.246 1583 V C 2.025 178.129 176.094 0.016 0.000 1.049 1583 V CA 1.874 64.181 62.300 0.012 0.000 1.024 1583 V CB -0.411 31.410 31.823 -0.004 0.000 0.648 1583 V HN 0.307 nan 8.190 nan 0.000 0.447 1584 K N -0.194 120.216 120.400 0.017 0.000 2.057 1584 K HA -0.218 4.110 4.320 0.013 0.000 0.207 1584 K C 2.147 178.785 176.600 0.063 0.000 1.049 1584 K CA 1.798 58.095 56.287 0.017 0.000 0.931 1584 K CB -0.231 32.275 32.500 0.010 0.000 0.714 1584 K HN 0.556 nan 8.250 nan 0.000 0.440 1585 E N 0.822 121.077 120.200 0.092 0.000 2.085 1585 E HA -0.201 4.157 4.350 0.013 0.000 0.194 1585 E C 1.893 178.581 176.600 0.146 0.000 0.994 1585 E CA 1.322 57.813 56.400 0.153 0.000 0.801 1585 E CB 0.056 29.841 29.700 0.141 0.000 0.743 1585 E HN 0.232 nan 8.360 nan 0.000 0.453 1586 K N 0.329 120.783 120.400 0.090 0.000 2.097 1586 K HA -0.079 4.249 4.320 0.013 0.000 0.205 1586 K C 2.141 178.769 176.600 0.047 0.000 1.050 1586 K CA 0.886 57.212 56.287 0.065 0.000 0.938 1586 K CB -0.030 32.490 32.500 0.033 0.000 0.718 1586 K HN 0.124 nan 8.250 nan 0.000 0.442 1587 I N 1.030 121.632 120.570 0.053 0.000 2.202 1587 I HA -0.278 3.900 4.170 0.013 0.000 0.242 1587 I C 2.122 178.331 176.117 0.152 0.000 1.091 1587 I CA 1.184 62.539 61.300 0.091 0.000 1.368 1587 I CB -0.187 37.868 38.000 0.092 0.000 1.058 1587 I HN 0.105 nan 8.210 nan 0.000 0.410 1588 L N 0.270 121.553 121.223 0.099 0.000 2.093 1588 L HA -0.198 4.150 4.340 0.013 0.000 0.208 1588 L C 2.462 179.156 176.870 -0.292 0.000 1.085 1588 L CA 1.363 56.207 54.840 0.007 0.000 0.755 1588 L CB -0.517 41.596 42.059 0.090 0.000 0.904 1588 L HN 0.228 nan 8.230 nan 0.000 0.435 1589 E N -0.043 120.112 120.200 -0.074 0.000 2.110 1589 E HA -0.238 4.120 4.350 0.013 0.000 0.193 1589 E C 2.281 178.813 176.600 -0.113 0.000 0.988 1589 E CA 1.165 57.542 56.400 -0.037 0.000 0.804 1589 E CB -0.126 29.703 29.700 0.215 0.000 0.745 1589 E HN 0.530 nan 8.360 nan 0.000 0.458 1590 A N 0.470 123.231 122.820 -0.099 0.000 1.872 1590 A HA -0.123 4.205 4.320 0.013 0.000 0.214 1590 A C 1.885 179.330 177.584 -0.233 0.000 1.187 1590 A CA 0.997 52.930 52.037 -0.173 0.000 0.614 1590 A CB -0.698 18.153 19.000 -0.249 0.000 0.826 1590 A HN 0.185 nan 8.150 nan 0.000 0.442 1591 F N -0.701 119.169 119.950 -0.133 0.000 2.206 1591 F HA -0.129 4.406 4.527 0.012 0.000 0.298 1591 F C 1.876 177.529 175.800 -0.244 0.000 1.090 1591 F CA 1.098 59.029 58.000 -0.116 0.000 1.323 1591 F CB -0.009 39.009 39.000 0.029 0.000 1.028 1591 F HN 0.196 nan 8.300 nan 0.000 0.492 1592 C N -0.030 119.073 119.300 -0.329 0.000 2.688 1592 C HA 0.042 4.510 4.460 0.013 0.000 0.297 1592 C C 2.349 177.122 174.990 -0.361 0.000 1.308 1592 C CA -0.026 58.614 59.018 -0.630 0.000 1.726 1592 C CB -1.500 25.307 27.740 -1.556 0.000 1.982 1592 C HN 0.405 nan 8.230 nan 0.000 0.604 1593 K N 0.924 121.250 120.400 -0.123 0.000 2.113 1593 K HA -0.155 4.173 4.320 0.013 0.000 0.208 1593 K C 0.994 177.716 176.600 0.204 0.000 1.047 1593 K CA 1.964 58.333 56.287 0.138 0.000 0.928 1593 K CB -0.842 31.696 32.500 0.064 0.000 0.716 1593 K HN 0.676 nan 8.250 nan 0.000 0.446 1594 N N 0.499 119.272 118.700 0.121 0.000 2.322 1594 N HA 0.157 4.905 4.740 0.013 0.000 0.194 1594 N C -0.512 175.091 175.510 0.155 0.000 1.126 1594 N CA 0.175 53.296 53.050 0.119 0.000 0.845 1594 N CB 0.563 39.087 38.487 0.063 0.000 0.976 1594 N HN 0.234 nan 8.380 nan 0.000 0.475 1595 V N 2.432 122.500 119.914 0.258 0.000 2.628 1595 V HA 0.351 4.479 4.120 0.013 0.000 0.306 1595 V C -2.144 174.218 176.094 0.447 0.000 1.045 1595 V CA -1.914 60.567 62.300 0.301 0.000 0.905 1595 V CB 2.333 34.314 31.823 0.263 0.000 0.997 1595 V HN -0.060 nan 8.190 nan 0.000 0.436 1596 P HA -0.023 nan 4.420 nan 0.000 0.265 1596 P C 0.096 177.401 177.300 0.007 0.000 1.193 1596 P CA 0.233 63.413 63.100 0.134 0.000 0.765 1596 P CB 0.427 32.169 31.700 0.071 0.000 0.823 1597 Y N 3.385 123.433 120.300 -0.419 0.000 2.333 1597 Y HA -0.245 4.312 4.550 0.013 0.000 0.290 1597 Y C 2.270 177.864 175.900 -0.510 0.000 1.144 1597 Y CA 2.253 59.729 58.100 -1.040 0.000 1.228 1597 Y CB -0.495 37.400 38.460 -0.941 0.000 0.985 1597 Y HN 0.386 nan 8.280 nan 0.000 0.542 1598 S N -0.982 114.566 115.700 -0.253 0.000 2.469 1598 S HA -0.169 4.309 4.470 0.013 0.000 0.238 1598 S C 1.405 175.913 174.600 -0.154 0.000 0.998 1598 S CA 1.149 59.236 58.200 -0.188 0.000 0.957 1598 S CB -0.205 62.959 63.200 -0.058 0.000 0.764 1598 S HN 0.553 nan 8.310 nan 0.000 0.514 1599 Q N -0.718 119.037 119.800 -0.074 0.000 2.247 1599 Q HA 0.213 4.561 4.340 0.013 0.000 0.211 1599 Q C -0.698 175.403 176.000 0.170 0.000 0.861 1599 Q CA -0.148 55.685 55.803 0.050 0.000 0.949 1599 Q CB 0.113 28.904 28.738 0.089 0.000 1.115 1599 Q HN 0.598 nan 8.270 nan 0.000 0.507 1600 W N 3.039 124.235 121.300 -0.174 0.000 2.170 1600 W HA 0.235 4.903 4.660 0.014 0.000 0.336 1600 W C -1.863 174.592 176.519 -0.106 0.000 1.283 1600 W CA -2.404 54.866 57.345 -0.124 0.000 1.224 1600 W CB -0.736 28.624 29.460 -0.167 0.000 1.132 1600 W HN -0.066 nan 8.180 nan 0.000 0.571 1601 P HA 0.068 nan 4.420 nan 0.000 0.269 1601 P C 0.090 177.478 177.300 0.146 0.000 1.215 1601 P CA -0.006 63.177 63.100 0.138 0.000 0.780 1601 P CB 0.567 32.368 31.700 0.169 0.000 0.898 1602 R N 1.310 121.866 120.500 0.094 0.000 2.607 1602 R HA 0.493 4.841 4.340 0.013 0.000 0.261 1602 R C 1.466 177.817 176.300 0.084 0.000 1.051 1602 R CA -0.775 55.382 56.100 0.094 0.000 1.110 1602 R CB -0.383 29.952 30.300 0.059 0.000 1.158 1602 R HN 0.462 nan 8.270 nan 0.000 0.543 1603 A N 1.371 124.243 122.820 0.088 0.000 1.917 1603 A HA -0.266 4.062 4.320 0.013 0.000 0.219 1603 A C 2.068 179.674 177.584 0.037 0.000 1.182 1603 A CA 2.510 54.583 52.037 0.059 0.000 0.633 1603 A CB -0.863 18.176 19.000 0.064 0.000 0.819 1603 A HN 0.818 nan 8.150 nan 0.000 0.448 1604 E N -0.254 119.970 120.200 0.040 0.000 2.418 1604 E HA -0.114 4.244 4.350 0.013 0.000 0.197 1604 E C 1.268 177.884 176.600 0.026 0.000 1.026 1604 E CA 1.144 57.562 56.400 0.030 0.000 0.862 1604 E CB -0.587 29.131 29.700 0.030 0.000 0.799 1604 E HN 0.694 nan 8.360 nan 0.000 0.518 1605 D N -0.470 119.950 120.400 0.032 0.000 2.339 1605 D HA 0.092 4.740 4.640 0.013 0.000 0.217 1605 D C 0.584 176.899 176.300 0.025 0.000 1.050 1605 D CA 0.942 54.962 54.000 0.034 0.000 0.856 1605 D CB 0.873 41.702 40.800 0.050 0.000 0.922 1605 D HN 0.478 nan 8.370 nan 0.000 0.518 1606 V N -2.082 117.833 119.914 0.000 0.000 2.925 1606 V HA 0.529 4.657 4.120 0.013 0.000 0.311 1606 V C -0.844 175.216 176.094 -0.057 0.000 1.104 1606 V CA -1.049 61.223 62.300 -0.046 0.000 0.954 1606 V CB 3.000 34.748 31.823 -0.125 0.000 1.022 1606 V HN -0.333 nan 8.190 nan 0.000 0.427 1607 D N 2.152 122.509 120.400 -0.071 0.000 2.193 1607 D HA 0.661 5.309 4.640 0.013 0.000 0.249 1607 D C -0.931 175.298 176.300 -0.118 0.000 1.034 1607 D CA -0.047 53.914 54.000 -0.066 0.000 0.902 1607 D CB 2.183 42.962 40.800 -0.033 0.000 1.182 1607 D HN 0.636 nan 8.370 nan 0.000 0.436 1608 L N 1.269 122.429 121.223 -0.105 0.000 2.325 1608 L HA 0.502 4.850 4.340 0.013 0.000 0.281 1608 L C -0.278 176.522 176.870 -0.117 0.000 1.004 1608 L CA -0.406 54.351 54.840 -0.138 0.000 0.823 1608 L CB 1.094 43.074 42.059 -0.132 0.000 1.236 1608 L HN 0.452 nan 8.230 nan 0.000 0.415 1609 E N 3.986 124.097 120.200 -0.147 0.000 2.199 1609 E HA 0.501 4.858 4.350 0.013 0.000 0.269 1609 E C -1.913 174.533 176.600 -0.256 0.000 0.899 1609 E CA -0.623 55.702 56.400 -0.124 0.000 0.772 1609 E CB 1.642 31.328 29.700 -0.024 0.000 1.155 1609 E HN 0.643 nan 8.360 nan 0.000 0.408 1610 W N 4.389 125.481 121.300 -0.347 0.000 2.417 1610 W HA 0.665 5.328 4.660 0.005 0.000 0.315 1610 W C -1.606 174.750 176.519 -0.273 0.000 1.045 1610 W CA -2.355 54.761 57.345 -0.380 0.000 1.221 1610 W CB 0.706 30.036 29.460 -0.217 0.000 1.309 1610 W HN 0.453 nan 8.180 nan 0.000 0.453 1611 F N 6.658 126.397 119.950 -0.352 0.000 2.515 1611 F HA 0.348 4.882 4.527 0.011 0.000 0.353 1611 F C 1.278 176.500 175.800 -0.962 0.000 1.213 1611 F CA -0.606 57.068 58.000 -0.544 0.000 1.194 1611 F CB -0.586 38.269 39.000 -0.242 0.000 1.488 1611 F HN 0.598 nan 8.300 nan 0.000 0.619 1612 A N 1.292 123.277 122.820 -1.391 0.000 1.929 1612 A HA 0.301 4.629 4.320 0.013 0.000 0.216 1612 A C 1.623 178.832 177.584 -0.625 0.000 1.176 1612 A CA 1.572 52.680 52.037 -1.548 0.000 0.628 1612 A CB -0.527 17.359 19.000 -1.858 0.000 0.816 1612 A HN 0.678 nan 8.150 nan 0.000 0.444 1613 S N -2.801 112.614 115.700 -0.475 0.000 2.851 1613 S HA 0.674 5.152 4.470 0.013 0.000 0.313 1613 S C 1.156 175.634 174.600 -0.203 0.000 1.163 1613 S CA 0.467 58.520 58.200 -0.245 0.000 0.850 1613 S CB -0.109 62.980 63.200 -0.186 0.000 1.245 1613 S HN 0.795 nan 8.310 nan 0.000 0.558 1614 S N -0.864 114.749 115.700 -0.146 0.000 2.406 1614 S HA 0.340 4.818 4.470 0.013 0.000 0.228 1614 S C 1.665 176.166 174.600 -0.164 0.000 1.020 1614 S CA 2.550 60.663 58.200 -0.146 0.000 0.965 1614 S CB -0.861 62.278 63.200 -0.103 0.000 0.798 1614 S HN 1.499 nan 8.310 nan 0.000 0.488 1615 T N -1.528 112.940 114.554 -0.143 0.000 3.010 1615 T HA 0.591 4.949 4.350 0.013 0.000 0.257 1615 T C 0.697 175.321 174.700 -0.126 0.000 1.020 1615 T CA 1.069 63.097 62.100 -0.119 0.000 0.938 1615 T CB -0.096 68.727 68.868 -0.075 0.000 1.049 1615 T HN 0.715 nan 8.240 nan 0.000 0.522 1616 Q N 1.065 120.747 119.800 -0.197 0.000 2.310 1616 Q HA 0.722 5.070 4.340 0.013 0.000 0.270 1616 Q C -0.226 175.469 176.000 -0.508 0.000 1.025 1616 Q CA -0.562 55.086 55.803 -0.257 0.000 0.772 1616 Q CB 0.882 29.494 28.738 -0.210 0.000 1.253 1616 Q HN 0.817 nan 8.270 nan 0.000 0.450 1617 S N 0.774 116.252 115.700 -0.370 0.000 2.513 1617 S HA 0.882 5.360 4.470 0.013 0.000 0.299 1617 S C -1.039 173.433 174.600 -0.213 0.000 1.087 1617 S CA -0.582 57.407 58.200 -0.351 0.000 1.012 1617 S CB 0.899 64.132 63.200 0.055 0.000 1.044 1617 S HN 0.629 nan 8.310 nan 0.000 0.485 1618 Y N 1.644 121.945 120.300 0.001 0.000 2.341 1618 Y HA 0.541 5.097 4.550 0.010 0.000 0.338 1618 Y C 0.061 175.961 175.900 0.000 0.000 0.965 1618 Y CA -1.893 56.231 58.100 0.040 0.000 1.108 1618 Y CB 0.749 39.282 38.460 0.121 0.000 1.180 1618 Y HN 0.623 nan 8.280 nan 0.000 0.458 1619 I N 4.710 125.365 120.570 0.143 0.000 2.416 1619 I HA 0.153 4.331 4.170 0.013 0.000 0.288 1619 I C -0.436 175.649 176.117 -0.052 0.000 1.051 1619 I CA -0.020 61.302 61.300 0.037 0.000 1.375 1619 I CB 0.442 38.473 38.000 0.053 0.000 1.407 1619 I HN 0.378 nan 8.210 nan 0.000 0.516 1620 L N 7.096 128.222 121.223 -0.161 0.000 2.265 1620 L HA 0.540 4.888 4.340 0.013 0.000 0.289 1620 L C 0.069 176.902 176.870 -0.061 0.000 1.033 1620 L CA -0.497 54.130 54.840 -0.354 0.000 0.814 1620 L CB 0.710 42.500 42.059 -0.448 0.000 1.203 1620 L HN 0.480 nan 8.230 nan 0.000 0.423 1621 R N 0.395 120.965 120.500 0.116 0.000 2.888 1621 R HA 0.255 4.603 4.340 0.013 0.000 0.266 1621 R C -0.017 176.388 176.300 0.174 0.000 1.020 1621 R CA -0.768 55.407 56.100 0.126 0.000 0.963 1621 R CB 1.839 32.201 30.300 0.103 0.000 1.197 1621 R HN 0.618 nan 8.270 nan 0.000 0.481 1622 D N 0.332 120.788 120.400 0.093 0.000 2.092 1622 D HA -0.020 4.628 4.640 0.013 0.000 0.193 1622 D C 0.413 176.724 176.300 0.018 0.000 0.994 1622 D CA 1.710 55.742 54.000 0.053 0.000 0.828 1622 D CB 0.185 41.002 40.800 0.029 0.000 0.963 1622 D HN 0.192 nan 8.370 nan 0.000 0.450 1623 L N 0.546 121.785 121.223 0.028 0.000 2.381 1623 L HA 0.361 4.709 4.340 0.013 0.000 0.274 1623 L C -0.754 176.138 176.870 0.037 0.000 0.988 1623 L CA -0.775 54.068 54.840 0.005 0.000 0.824 1623 L CB 2.123 44.181 42.059 -0.002 0.000 1.263 1623 L HN -0.012 nan 8.230 nan 0.000 0.410 1624 D N -0.674 119.745 120.400 0.032 0.000 2.838 1624 D HA 0.163 4.811 4.640 0.013 0.000 0.334 1624 D C -0.340 175.982 176.300 0.037 0.000 1.315 1624 D CA -0.567 53.468 54.000 0.058 0.000 0.917 1624 D CB 0.646 41.517 40.800 0.119 0.000 1.435 1624 D HN 0.197 nan 8.370 nan 0.000 0.517 1625 D N -1.102 119.327 120.400 0.049 0.000 2.363 1625 D HA 0.051 4.699 4.640 0.013 0.000 0.226 1625 D C 1.276 177.598 176.300 0.037 0.000 1.020 1625 D CA 1.392 55.412 54.000 0.034 0.000 0.892 1625 D CB -0.177 40.642 40.800 0.032 0.000 0.900 1625 D HN 0.524 nan 8.370 nan 0.000 0.531 1626 T N -3.425 111.166 114.554 0.061 0.000 3.086 1626 T HA 0.151 4.509 4.350 0.013 0.000 0.250 1626 T C 0.859 175.626 174.700 0.111 0.000 1.074 1626 T CA -0.446 61.705 62.100 0.085 0.000 0.988 1626 T CB 0.048 68.981 68.868 0.108 0.000 0.988 1626 T HN -0.233 nan 8.240 nan 0.000 0.530 1627 S N 1.863 117.550 115.700 -0.020 0.000 2.549 1627 S HA 0.344 4.822 4.470 0.013 0.000 0.283 1627 S C 0.354 174.909 174.600 -0.076 0.000 1.320 1627 S CA -0.647 57.451 58.200 -0.170 0.000 1.058 1627 S CB 0.907 64.018 63.200 -0.148 0.000 0.882 1627 S HN 0.348 nan 8.310 nan 0.000 0.498 1628 V N 2.854 122.710 119.914 -0.097 0.000 2.599 1628 V HA 0.217 4.345 4.120 0.013 0.000 0.300 1628 V C 0.592 176.660 176.094 -0.043 0.000 1.034 1628 V CA 0.115 62.396 62.300 -0.032 0.000 1.115 1628 V CB -0.001 31.809 31.823 -0.022 0.000 0.934 1628 V HN 0.748 nan 8.190 nan 0.000 0.485 1629 V N 3.419 123.319 119.914 -0.022 0.000 2.370 1629 V HA 0.897 5.025 4.120 0.013 0.000 0.283 1629 V C 0.110 176.195 176.094 -0.016 0.000 1.023 1629 V CA -0.152 62.135 62.300 -0.020 0.000 0.857 1629 V CB 1.453 33.268 31.823 -0.013 0.000 0.985 1629 V HN 1.020 nan 8.190 nan 0.000 0.443 1630 E N 2.492 122.681 120.200 -0.017 0.000 2.241 1630 E HA 0.613 4.971 4.350 0.013 0.000 0.263 1630 E C 0.226 176.819 176.600 -0.011 0.000 0.882 1630 E CA 0.329 56.721 56.400 -0.013 0.000 0.769 1630 E CB 0.799 30.490 29.700 -0.015 0.000 1.185 1630 E HN 2.568 nan 8.360 nan 0.000 0.415 1631 D N 0.454 120.849 120.400 -0.008 0.000 2.708 1631 D HA 0.215 4.863 4.640 0.013 0.000 0.236 1631 D C 1.697 177.992 176.300 -0.007 0.000 1.146 1631 D CA 2.052 56.047 54.000 -0.007 0.000 0.662 1631 D CB -2.024 38.772 40.800 -0.007 0.000 1.059 1631 D HN 2.321 nan 8.370 nan 0.000 0.428 1632 G N -1.761 107.034 108.800 -0.007 0.000 2.179 1632 G HA2 -0.215 3.753 3.960 0.013 0.000 0.260 1632 G HA3 -0.215 3.753 3.960 0.013 0.000 0.260 1632 G C 0.384 175.279 174.900 -0.008 0.000 0.977 1632 G CA 0.869 45.965 45.100 -0.007 0.000 0.641 1632 G HN 1.233 nan 8.290 nan 0.000 0.533 1633 R N 0.128 120.621 120.500 -0.011 0.000 2.670 1633 R HA 0.480 4.828 4.340 0.013 0.000 0.289 1633 R C 0.013 176.301 176.300 -0.020 0.000 0.965 1633 R CA -0.892 55.200 56.100 -0.014 0.000 0.899 1633 R CB 1.357 31.649 30.300 -0.014 0.000 1.173 1633 R HN 0.108 nan 8.270 nan 0.000 0.456 1634 K N 1.751 122.136 120.400 -0.024 0.000 2.326 1634 K HA 0.176 4.503 4.320 0.013 0.000 0.275 1634 K C 0.159 176.731 176.600 -0.046 0.000 1.018 1634 K CA 0.011 56.276 56.287 -0.037 0.000 0.962 1634 K CB 0.795 33.273 32.500 -0.036 0.000 0.953 1634 K HN 0.489 nan 8.250 nan 0.000 0.475 1635 K N 3.225 123.584 120.400 -0.067 0.000 2.138 1635 K HA 0.291 4.618 4.320 0.013 0.000 0.263 1635 K C -0.006 176.526 176.600 -0.113 0.000 0.965 1635 K CA -0.623 55.618 56.287 -0.077 0.000 0.868 1635 K CB 0.432 32.887 32.500 -0.076 0.000 1.083 1635 K HN 0.560 nan 8.250 nan 0.000 0.443 1636 L N 2.799 123.969 121.223 -0.089 0.000 2.490 1636 L HA 0.055 4.403 4.340 0.013 0.000 0.274 1636 L C 0.147 176.923 176.870 -0.157 0.000 1.201 1636 L CA -0.671 54.114 54.840 -0.091 0.000 0.869 1636 L CB 0.428 42.460 42.059 -0.045 0.000 1.123 1636 L HN 0.752 nan 8.230 nan 0.000 0.484 1637 N N 1.565 120.149 118.700 -0.193 0.000 2.492 1637 N HA 0.142 4.890 4.740 0.013 0.000 0.262 1637 N C 0.082 175.562 175.510 -0.050 0.000 1.202 1637 N CA -0.065 52.819 53.050 -0.278 0.000 0.926 1637 N CB 1.028 39.388 38.487 -0.212 0.000 1.078 1637 N HN 0.608 nan 8.380 nan 0.000 0.454 1638 T N -1.743 112.806 114.554 -0.010 0.000 2.938 1638 T HA 0.323 4.681 4.350 0.013 0.000 0.285 1638 T C 1.252 176.042 174.700 0.150 0.000 1.028 1638 T CA -0.823 61.315 62.100 0.062 0.000 1.005 1638 T CB 0.928 69.815 68.868 0.032 0.000 1.157 1638 T HN 0.152 nan 8.240 nan 0.000 0.550 1639 L N 1.161 122.446 121.223 0.103 0.000 2.042 1639 L HA 0.103 4.451 4.340 0.013 0.000 0.210 1639 L C 2.774 179.683 176.870 0.066 0.000 1.076 1639 L CA 2.443 57.335 54.840 0.086 0.000 0.749 1639 L CB -1.400 40.662 42.059 0.005 0.000 0.893 1639 L HN 0.941 nan 8.230 nan 0.000 0.432 1640 A N -1.808 121.035 122.820 0.039 0.000 1.969 1640 A HA -0.282 4.046 4.320 0.013 0.000 0.218 1640 A C 2.196 179.788 177.584 0.013 0.000 1.169 1640 A CA 1.565 53.609 52.037 0.011 0.000 0.635 1640 A CB -0.977 18.026 19.000 0.005 0.000 0.810 1640 A HN 0.714 nan 8.150 nan 0.000 0.445 1641 H N -1.581 117.443 119.070 -0.076 0.000 2.352 1641 H HA -0.205 4.361 4.556 0.016 0.000 0.299 1641 H C 1.330 176.528 175.328 -0.217 0.000 1.097 1641 H CA 2.309 58.248 56.048 -0.182 0.000 1.311 1641 H CB -0.318 29.264 29.762 -0.300 0.000 1.377 1641 H HN 0.558 nan 8.280 nan 0.000 0.504 1642 Y N 0.759 121.031 120.300 -0.046 0.000 2.529 1642 Y HA 0.106 4.662 4.550 0.011 0.000 0.290 1642 Y C 0.635 176.460 175.900 -0.126 0.000 1.177 1642 Y CA 0.418 58.472 58.100 -0.075 0.000 1.305 1642 Y CB 0.136 38.601 38.460 0.009 0.000 1.047 1642 Y HN 0.062 nan 8.280 nan 0.000 0.522 1643 K N 0.461 120.841 120.400 -0.034 0.000 3.148 1643 K HA -0.194 4.134 4.320 0.013 0.000 0.267 1643 K C -0.782 175.695 176.600 -0.205 0.000 0.996 1643 K CA 0.221 56.467 56.287 -0.068 0.000 0.737 1643 K CB -1.657 30.840 32.500 -0.005 0.000 1.308 1643 K HN 0.211 nan 8.250 nan 0.000 0.470 1644 I N 2.229 122.589 120.570 -0.350 0.000 2.587 1644 I HA 0.051 4.229 4.170 0.013 0.000 0.284 1644 I C -0.923 174.999 176.117 -0.326 0.000 1.134 1644 I CA -1.808 59.109 61.300 -0.638 0.000 1.410 1644 I CB -0.454 37.186 38.000 -0.599 0.000 1.392 1644 I HN 0.097 nan 8.210 nan 0.000 0.545 1645 P HA 0.168 nan 4.420 nan 0.000 0.276 1645 P C -0.329 176.928 177.300 -0.072 0.000 1.261 1645 P CA -0.543 62.512 63.100 -0.075 0.000 0.800 1645 P CB 0.817 32.540 31.700 0.038 0.000 1.066 1646 E N 0.192 120.373 120.200 -0.033 0.000 2.414 1646 E HA 0.314 4.672 4.350 0.013 0.000 0.263 1646 E C 1.154 177.752 176.600 -0.004 0.000 1.000 1646 E CA 1.084 57.470 56.400 -0.024 0.000 0.914 1646 E CB -0.752 28.941 29.700 -0.012 0.000 0.948 1646 E HN 0.765 nan 8.360 nan 0.000 0.444 1647 G N 2.630 111.425 108.800 -0.007 0.000 2.153 1647 G HA2 -0.267 3.701 3.960 0.013 0.000 0.252 1647 G HA3 -0.267 3.701 3.960 0.013 0.000 0.252 1647 G C 0.376 175.296 174.900 0.034 0.000 0.994 1647 G CA 0.204 45.311 45.100 0.012 0.000 0.698 1647 G HN 0.900 nan 8.290 nan 0.000 0.521 1648 A N -0.041 122.789 122.820 0.017 0.000 2.498 1648 A HA 0.601 4.929 4.320 0.013 0.000 0.239 1648 A C 0.913 178.540 177.584 0.072 0.000 1.068 1648 A CA 0.971 53.051 52.037 0.071 0.000 0.766 1648 A CB 0.381 19.337 19.000 -0.074 0.000 1.003 1648 A HN 1.111 nan 8.150 nan 0.000 0.497 1649 S N 1.838 117.625 115.700 0.145 0.000 2.439 1649 S HA 0.502 4.980 4.470 0.013 0.000 0.282 1649 S C -0.228 174.339 174.600 -0.053 0.000 1.170 1649 S CA -0.225 58.022 58.200 0.078 0.000 1.054 1649 S CB -0.053 63.240 63.200 0.156 0.000 0.956 1649 S HN 0.499 nan 8.310 nan 0.000 0.490 1650 L N 2.385 123.521 121.223 -0.146 0.000 2.333 1650 L HA 0.874 5.222 4.340 0.013 0.000 0.269 1650 L C 0.235 176.891 176.870 -0.357 0.000 1.010 1650 L CA -0.808 53.849 54.840 -0.305 0.000 0.818 1650 L CB 1.783 43.741 42.059 -0.169 0.000 1.306 1650 L HN 0.672 nan 8.230 nan 0.000 0.430 1654 L N 3.766 125.055 121.223 0.109 0.000 2.380 1654 L HA 0.549 4.897 4.340 0.013 0.000 0.273 1654 L C -0.056 176.843 176.870 0.049 0.000 1.138 1654 L CA -0.254 54.646 54.840 0.100 0.000 0.832 1654 L CB 0.412 42.552 42.059 0.136 0.000 1.124 1654 L HN 0.669 nan 8.230 nan 0.000 0.454 1655 I N -1.586 119.005 120.570 0.034 0.000 2.957 1655 I HA 0.583 4.761 4.170 0.013 0.000 0.310 1655 I C -0.314 175.817 176.117 0.023 0.000 1.063 1655 I CA -0.786 60.528 61.300 0.024 0.000 1.033 1655 I CB 1.284 39.294 38.000 0.015 0.000 1.230 1655 I HN 0.322 nan 8.210 nan 0.000 0.447 1656 D N 0.000 120.412 120.400 0.019 0.000 6.856 1656 D HA 0.000 4.648 4.640 0.013 0.000 0.175 1656 D CA 0.000 54.010 54.000 0.017 0.000 0.868 1656 D CB 0.000 40.809 40.800 0.015 0.000 0.688 1656 D HN 0.000 nan 8.370 nan 0.000 0.683