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 3goy_1_B DATA FIRST_RESID 1532 DATA SEQUENCE KQQNFCVVEL LPSDPEYNTV ASKFNQTCSH FRIEKIERIQ NPDLWNSYQA DATA SEQUENCE KKKTMDAKNG QTMNEKQLFH GTDAGSVPHV NRNGFNRXXX XXXXXAYGKG DATA SEQUENCE TYFAVNANYS ANDTYSRPDA NGRKHVYYVR VLTGIYTHGN HSLIVPPSKN DATA SEQUENCE PQNPTDLYDT VTDNVHHPSL FVAFYDYQAY PEYLITFRK 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 1532 K HA 0.000 nan 4.320 nan 0.000 0.191 1532 K C 0.000 176.633 176.600 0.055 0.000 0.988 1532 K CA 0.000 56.315 56.287 0.046 0.000 0.838 1532 K CB 0.000 32.519 32.500 0.032 0.000 1.064 1533 Q N 2.260 122.091 119.800 0.050 0.000 2.509 1533 Q HA 0.402 4.743 4.340 0.001 0.000 0.230 1533 Q C -0.530 175.514 176.000 0.074 0.000 1.089 1533 Q CA -0.023 55.813 55.803 0.055 0.000 0.901 1533 Q CB 1.025 29.787 28.738 0.040 0.000 1.208 1533 Q HN 0.522 nan 8.270 nan 0.000 0.529 1534 Q N 2.185 122.041 119.800 0.093 0.000 2.639 1534 Q HA 0.111 4.451 4.340 0.001 0.000 0.301 1534 Q C -0.340 175.775 176.000 0.191 0.000 1.029 1534 Q CA -0.248 55.630 55.803 0.124 0.000 0.936 1534 Q CB 0.140 28.944 28.738 0.110 0.000 1.354 1534 Q HN 0.556 nan 8.270 nan 0.000 0.417 1535 N N 1.326 120.119 118.700 0.155 0.000 2.267 1535 N HA 0.139 4.879 4.740 0.001 0.000 0.226 1535 N C -0.261 175.395 175.510 0.244 0.000 1.314 1535 N CA 0.717 53.858 53.050 0.151 0.000 0.887 1535 N CB 0.354 38.853 38.487 0.019 0.000 1.120 1535 N HN 0.179 nan 8.380 nan 0.000 0.440 1536 F N -2.370 117.584 119.950 0.007 0.000 2.770 1536 F HA 0.556 5.084 4.527 0.000 0.000 0.313 1536 F C -1.283 174.520 175.800 0.004 0.000 1.154 1536 F CA -1.552 56.453 58.000 0.009 0.000 0.923 1536 F CB 0.485 39.484 39.000 -0.002 0.000 1.301 1536 F HN 0.542 nan 8.300 nan 0.000 0.449 1537 C N 0.529 119.910 119.300 0.135 0.000 2.712 1537 C HA 0.927 5.387 4.460 0.001 0.000 0.308 1537 C C -0.831 174.263 174.990 0.173 0.000 1.201 1537 C CA -1.140 57.897 59.018 0.032 0.000 1.554 1537 C CB 0.926 28.665 27.740 -0.002 0.000 2.117 1537 C HN 0.852 nan 8.230 nan 0.000 0.480 1538 V N 2.773 122.763 119.914 0.127 0.000 2.350 1538 V HA 0.471 4.592 4.120 0.001 0.000 0.285 1538 V C -0.128 176.020 176.094 0.090 0.000 1.014 1538 V CA -0.220 62.167 62.300 0.145 0.000 0.831 1538 V CB 1.141 33.066 31.823 0.169 0.000 1.000 1538 V HN 0.817 nan 8.190 nan 0.000 0.433 1539 V N 4.194 124.161 119.914 0.087 0.000 2.370 1539 V HA 0.339 4.459 4.120 0.001 0.000 0.279 1539 V C 0.291 176.443 176.094 0.096 0.000 1.029 1539 V CA -0.603 61.743 62.300 0.076 0.000 0.870 1539 V CB 1.602 33.465 31.823 0.066 0.000 0.984 1539 V HN 0.950 nan 8.190 nan 0.000 0.451 1540 E N 4.498 124.750 120.200 0.088 0.000 2.290 1540 E HA 0.339 4.690 4.350 0.001 0.000 0.277 1540 E C -0.714 175.962 176.600 0.127 0.000 1.035 1540 E CA -0.448 56.015 56.400 0.105 0.000 0.873 1540 E CB 0.723 30.474 29.700 0.086 0.000 1.029 1540 E HN 0.582 nan 8.360 nan 0.000 0.419 1541 L N 4.646 125.976 121.223 0.179 0.000 2.380 1541 L HA 0.146 4.487 4.340 0.001 0.000 0.273 1541 L C 0.009 177.023 176.870 0.240 0.000 1.138 1541 L CA -0.668 54.314 54.840 0.236 0.000 0.832 1541 L CB 0.397 42.641 42.059 0.308 0.000 1.124 1541 L HN 0.516 nan 8.230 nan 0.000 0.454 1542 L N 6.462 127.762 121.223 0.128 0.000 2.281 1542 L HA 0.387 4.727 4.340 0.001 0.000 0.285 1542 L C -2.162 174.561 176.870 -0.246 0.000 1.074 1542 L CA -1.794 53.035 54.840 -0.017 0.000 0.817 1542 L CB 0.568 42.618 42.059 -0.015 0.000 1.168 1542 L HN 0.267 nan 8.230 nan 0.000 0.434 1543 P HA 0.103 nan 4.420 nan 0.000 0.262 1543 P C -0.352 176.691 177.300 -0.429 0.000 1.182 1543 P CA 0.424 62.990 63.100 -0.890 0.000 0.761 1543 P CB 0.473 31.860 31.700 -0.522 0.000 0.795 1544 S N -0.448 115.035 115.700 -0.361 0.000 3.717 1544 S HA -0.089 4.381 4.470 0.001 0.000 0.289 1544 S C -0.350 174.202 174.600 -0.080 0.000 1.198 1544 S CA 0.239 58.349 58.200 -0.150 0.000 0.801 1544 S CB -1.929 61.205 63.200 -0.110 0.000 0.942 1544 S HN 0.581 nan 8.310 nan 0.000 0.602 1545 D N 0.232 120.604 120.400 -0.047 0.000 2.527 1545 D HA 0.493 5.133 4.640 0.001 0.000 0.233 1545 D C -1.253 175.104 176.300 0.094 0.000 1.063 1545 D CA -1.688 52.339 54.000 0.045 0.000 0.880 1545 D CB 1.549 42.403 40.800 0.089 0.000 1.457 1545 D HN 0.012 nan 8.370 nan 0.000 0.475 1546 P HA -0.174 nan 4.420 nan 0.000 0.213 1546 P C 1.092 178.445 177.300 0.089 0.000 1.170 1546 P CA 1.157 64.303 63.100 0.077 0.000 0.898 1546 P CB 0.615 32.354 31.700 0.065 0.000 0.787 1547 E N -1.370 118.887 120.200 0.096 0.000 2.130 1547 E HA -0.236 4.114 4.350 0.001 0.000 0.196 1547 E C 2.224 178.824 176.600 0.001 0.000 0.998 1547 E CA 0.976 57.421 56.400 0.075 0.000 0.806 1547 E CB -0.504 29.280 29.700 0.140 0.000 0.738 1547 E HN 0.253 nan 8.360 nan 0.000 0.459 1548 Y N 0.721 120.992 120.300 -0.048 0.000 2.133 1548 Y HA -0.218 4.333 4.550 0.001 0.000 0.287 1548 Y C 2.196 178.056 175.900 -0.068 0.000 1.134 1548 Y CA 1.881 59.939 58.100 -0.071 0.000 1.133 1548 Y CB -0.189 38.255 38.460 -0.027 0.000 0.987 1548 Y HN 0.028 nan 8.280 nan 0.000 0.502 1549 N N -0.626 118.251 118.700 0.295 0.000 2.149 1549 N HA -0.181 4.559 4.740 0.001 0.000 0.188 1549 N C 1.669 177.215 175.510 0.060 0.000 1.019 1549 N CA 2.105 55.273 53.050 0.196 0.000 0.857 1549 N CB -0.421 38.146 38.487 0.133 0.000 0.997 1549 N HN 0.367 nan 8.380 nan 0.000 0.426 1550 T N -0.472 114.096 114.554 0.023 0.000 2.652 1550 T HA -0.116 4.234 4.350 0.001 0.000 0.267 1550 T C 1.974 176.640 174.700 -0.056 0.000 1.039 1550 T CA 1.506 63.608 62.100 0.003 0.000 1.153 1550 T CB -0.528 68.354 68.868 0.023 0.000 0.863 1550 T HN -0.006 nan 8.240 nan 0.000 0.428 1551 V N 1.870 121.675 119.914 -0.182 0.000 2.261 1551 V HA -0.183 3.937 4.120 0.001 0.000 0.246 1551 V C 2.936 178.905 176.094 -0.209 0.000 1.047 1551 V CA 1.728 63.858 62.300 -0.283 0.000 1.015 1551 V CB -1.388 30.141 31.823 -0.491 0.000 0.642 1551 V HN 0.550 nan 8.190 nan 0.000 0.446 1552 A N -0.055 122.631 122.820 -0.224 0.000 1.917 1552 A HA -0.272 4.049 4.320 0.001 0.000 0.219 1552 A C 2.439 180.036 177.584 0.022 0.000 1.182 1552 A CA 2.525 54.503 52.037 -0.099 0.000 0.633 1552 A CB -0.875 18.106 19.000 -0.032 0.000 0.819 1552 A HN 0.541 nan 8.150 nan 0.000 0.448 1553 S N -0.049 115.658 115.700 0.013 0.000 2.414 1553 S HA -0.250 4.221 4.470 0.001 0.000 0.225 1553 S C 1.928 176.539 174.600 0.018 0.000 1.041 1553 S CA 1.876 60.091 58.200 0.025 0.000 1.114 1553 S CB -0.454 62.764 63.200 0.029 0.000 1.064 1553 S HN 0.656 nan 8.310 nan 0.000 0.420 1554 K N 0.094 120.503 120.400 0.015 0.000 2.127 1554 K HA -0.166 4.155 4.320 0.001 0.000 0.208 1554 K C 1.893 178.525 176.600 0.054 0.000 1.047 1554 K CA 1.652 57.969 56.287 0.050 0.000 0.927 1554 K CB -0.368 32.140 32.500 0.013 0.000 0.716 1554 K HN 0.306 nan 8.250 nan 0.000 0.450 1555 F N 2.460 122.333 119.950 -0.128 0.000 2.031 1555 F HA -0.183 4.344 4.527 0.000 0.000 0.295 1555 F C 1.701 177.321 175.800 -0.300 0.000 1.133 1555 F CA 1.505 59.300 58.000 -0.342 0.000 1.188 1555 F CB -0.377 38.420 39.000 -0.337 0.000 0.974 1555 F HN -0.021 nan 8.300 nan 0.000 0.473 1556 N N 0.696 119.330 118.700 -0.111 0.000 2.503 1556 N HA -0.209 4.531 4.740 0.001 0.000 0.189 1556 N C 1.616 177.010 175.510 -0.193 0.000 1.048 1556 N CA 0.832 53.782 53.050 -0.166 0.000 0.905 1556 N CB -0.524 37.965 38.487 0.002 0.000 0.951 1556 N HN 0.567 nan 8.380 nan 0.000 0.446 1557 Q N -0.666 119.028 119.800 -0.175 0.000 2.364 1557 Q HA -0.065 4.276 4.340 0.001 0.000 0.207 1557 Q C 0.913 176.835 176.000 -0.130 0.000 0.970 1557 Q CA 1.372 57.111 55.803 -0.107 0.000 0.888 1557 Q CB 0.240 28.949 28.738 -0.049 0.000 0.951 1557 Q HN 0.535 nan 8.270 nan 0.000 0.469 1558 T N -6.250 108.153 114.554 -0.252 0.000 3.131 1558 T HA 0.148 4.498 4.350 0.001 0.000 0.283 1558 T C 0.536 175.071 174.700 -0.275 0.000 0.906 1558 T CA -0.287 61.705 62.100 -0.180 0.000 0.882 1558 T CB -0.063 68.719 68.868 -0.145 0.000 1.208 1558 T HN 0.145 nan 8.240 nan 0.000 0.561 1559 C N 3.235 122.172 119.300 -0.605 0.000 2.660 1559 C HA 0.519 4.979 4.460 0.001 0.000 0.265 1559 C C 2.266 176.899 174.990 -0.595 0.000 1.573 1559 C CA -0.049 58.485 59.018 -0.807 0.000 1.751 1559 C CB -1.261 25.514 27.740 -1.608 0.000 3.033 1559 C HN 0.740 nan 8.230 nan 0.000 0.511 1560 S N 0.682 116.132 115.700 -0.418 0.000 2.402 1560 S HA -0.203 4.267 4.470 0.001 0.000 0.229 1560 S C 1.156 175.671 174.600 -0.141 0.000 1.021 1560 S CA 1.361 59.459 58.200 -0.171 0.000 0.974 1560 S CB -0.748 62.414 63.200 -0.064 0.000 0.800 1560 S HN 0.906 nan 8.310 nan 0.000 0.484 1561 H N -0.283 118.718 119.070 -0.115 0.000 2.573 1561 H HA 0.453 5.009 4.556 0.000 0.000 0.279 1561 H C -0.506 174.599 175.328 -0.373 0.000 1.066 1561 H CA -0.177 55.724 56.048 -0.245 0.000 1.179 1561 H CB -0.908 28.644 29.762 -0.350 0.000 1.303 1561 H HN 0.334 nan 8.280 nan 0.000 0.626 1562 F N 0.502 120.378 119.950 -0.123 0.000 2.532 1562 F HA 0.631 5.159 4.527 0.001 0.000 0.321 1562 F C 0.680 176.552 175.800 0.120 0.000 1.089 1562 F CA -1.094 56.933 58.000 0.045 0.000 0.926 1562 F CB 1.396 40.411 39.000 0.025 0.000 1.168 1562 F HN 0.215 nan 8.300 nan 0.000 0.459 1563 R N 3.149 123.870 120.500 0.368 0.000 2.198 1563 R HA 0.629 4.969 4.340 0.001 0.000 0.339 1563 R C -0.702 175.750 176.300 0.254 0.000 1.020 1563 R CA -0.465 55.780 56.100 0.242 0.000 0.864 1563 R CB -0.282 30.117 30.300 0.165 0.000 1.105 1563 R HN 0.773 nan 8.270 nan 0.000 0.463 1564 I N 3.419 124.101 120.570 0.187 0.000 2.329 1564 I HA 0.018 4.189 4.170 0.001 0.000 0.295 1564 I C 1.019 177.195 176.117 0.099 0.000 1.109 1564 I CA -0.022 61.342 61.300 0.107 0.000 1.297 1564 I CB 0.985 38.991 38.000 0.011 0.000 1.433 1564 I HN 0.829 nan 8.210 nan 0.000 0.509 1565 E N 5.996 126.244 120.200 0.080 0.000 2.007 1565 E HA -0.150 4.200 4.350 0.001 0.000 0.194 1565 E C 0.323 176.964 176.600 0.069 0.000 0.999 1565 E CA 1.334 57.771 56.400 0.060 0.000 0.811 1565 E CB 0.232 29.949 29.700 0.028 0.000 0.762 1565 E HN 0.611 nan 8.360 nan 0.000 0.450 1566 K N -0.363 120.066 120.400 0.049 0.000 2.512 1566 K HA 0.604 4.924 4.320 0.001 0.000 0.263 1566 K C -1.104 175.510 176.600 0.022 0.000 0.966 1566 K CA -0.612 55.717 56.287 0.070 0.000 0.851 1566 K CB 1.856 34.395 32.500 0.065 0.000 1.395 1566 K HN -0.103 nan 8.250 nan 0.000 0.440 1567 I N 1.337 121.935 120.570 0.047 0.000 2.499 1567 I HA 0.293 4.464 4.170 0.001 0.000 0.288 1567 I C -1.197 174.963 176.117 0.072 0.000 1.048 1567 I CA -0.691 60.589 61.300 -0.034 0.000 1.062 1567 I CB 2.311 40.136 38.000 -0.290 0.000 1.238 1567 I HN 0.686 nan 8.210 nan 0.000 0.426 1568 E N 4.967 125.227 120.200 0.100 0.000 2.234 1568 E HA 0.419 4.770 4.350 0.001 0.000 0.266 1568 E C -0.857 175.866 176.600 0.205 0.000 0.877 1568 E CA -0.924 55.560 56.400 0.140 0.000 0.758 1568 E CB 2.871 32.630 29.700 0.099 0.000 1.170 1568 E HN 0.399 nan 8.360 nan 0.000 0.415 1569 R N 3.390 124.013 120.500 0.205 0.000 2.390 1569 R HA 0.354 4.694 4.340 0.001 0.000 0.291 1569 R C -0.733 175.593 176.300 0.044 0.000 1.070 1569 R CA -0.257 55.907 56.100 0.106 0.000 1.014 1569 R CB 0.520 30.868 30.300 0.081 0.000 1.007 1569 R HN 0.519 nan 8.270 nan 0.000 0.466 1570 I N 4.644 125.198 120.570 -0.027 0.000 2.321 1570 I HA 0.145 4.315 4.170 0.001 0.000 0.291 1570 I C -0.103 176.033 176.117 0.032 0.000 0.998 1570 I CA -0.356 60.937 61.300 -0.011 0.000 1.227 1570 I CB 1.740 39.672 38.000 -0.113 0.000 1.368 1570 I HN 0.487 nan 8.210 nan 0.000 0.466 1571 Q N 5.920 125.785 119.800 0.110 0.000 2.506 1571 Q HA 0.281 4.622 4.340 0.001 0.000 0.242 1571 Q C -0.704 175.419 176.000 0.206 0.000 1.060 1571 Q CA -0.458 55.422 55.803 0.128 0.000 0.826 1571 Q CB 1.174 29.939 28.738 0.046 0.000 1.169 1571 Q HN 0.436 nan 8.270 nan 0.000 0.521 1572 N N 3.196 122.081 118.700 0.309 0.000 2.696 1572 N HA 0.240 4.980 4.740 0.001 0.000 0.246 1572 N C -2.316 173.373 175.510 0.298 0.000 1.057 1572 N CA -2.178 51.050 53.050 0.297 0.000 0.867 1572 N CB 1.526 40.166 38.487 0.254 0.000 1.141 1572 N HN 0.089 nan 8.380 nan 0.000 0.517 1573 P HA -0.057 nan 4.420 nan 0.000 0.222 1573 P C 0.295 177.691 177.300 0.161 0.000 1.142 1573 P CA 1.056 64.246 63.100 0.150 0.000 0.788 1573 P CB 0.510 32.260 31.700 0.083 0.000 0.767 1574 D N -1.571 118.921 120.400 0.152 0.000 2.183 1574 D HA 0.014 4.654 4.640 0.001 0.000 0.205 1574 D C 1.996 178.364 176.300 0.113 0.000 0.962 1574 D CA 0.675 54.736 54.000 0.102 0.000 0.849 1574 D CB -0.494 40.360 40.800 0.091 0.000 0.978 1574 D HN 0.166 nan 8.370 nan 0.000 0.488 1575 L N -0.030 121.336 121.223 0.238 0.000 2.109 1575 L HA -0.079 4.262 4.340 0.001 0.000 0.207 1575 L C 2.434 179.489 176.870 0.307 0.000 1.086 1575 L CA 0.744 55.786 54.840 0.337 0.000 0.760 1575 L CB -0.097 42.228 42.059 0.444 0.000 0.910 1575 L HN 0.251 nan 8.230 nan 0.000 0.437 1576 W N 1.254 122.537 121.300 -0.029 0.000 2.338 1576 W HA -0.242 4.419 4.660 0.001 0.000 0.304 1576 W C 2.148 178.593 176.519 -0.123 0.000 1.212 1576 W CA 1.510 58.652 57.345 -0.338 0.000 1.264 1576 W CB -0.081 29.119 29.460 -0.434 0.000 1.142 1576 W HN 0.299 nan 8.180 nan 0.000 0.512 1577 N N 0.219 118.913 118.700 -0.010 0.000 2.080 1577 N HA -0.145 4.595 4.740 0.001 0.000 0.189 1577 N C 1.844 177.224 175.510 -0.217 0.000 1.036 1577 N CA 2.140 55.117 53.050 -0.121 0.000 0.846 1577 N CB -1.064 37.392 38.487 -0.052 0.000 1.015 1577 N HN -0.080 nan 8.380 nan 0.000 0.423 1578 S N 0.252 115.804 115.700 -0.247 0.000 2.400 1578 S HA -0.162 4.308 4.470 0.001 0.000 0.232 1578 S C 1.768 176.217 174.600 -0.252 0.000 1.025 1578 S CA 0.832 58.764 58.200 -0.447 0.000 0.993 1578 S CB -0.384 62.150 63.200 -1.111 0.000 0.808 1578 S HN 0.454 nan 8.310 nan 0.000 0.478 1579 Y N 2.221 122.364 120.300 -0.262 0.000 2.184 1579 Y HA -0.070 4.480 4.550 0.001 0.000 0.290 1579 Y C 2.414 178.095 175.900 -0.365 0.000 1.129 1579 Y CA 1.332 59.289 58.100 -0.237 0.000 1.144 1579 Y CB -0.480 37.828 38.460 -0.253 0.000 0.995 1579 Y HN 0.091 nan 8.280 nan 0.000 0.513 1580 Q N 0.405 119.818 119.800 -0.644 0.000 2.084 1580 Q HA -0.135 4.206 4.340 0.001 0.000 0.202 1580 Q C 2.573 178.293 176.000 -0.467 0.000 0.978 1580 Q CA 1.445 56.823 55.803 -0.708 0.000 0.844 1580 Q CB -0.967 27.389 28.738 -0.637 0.000 0.898 1580 Q HN 0.607 nan 8.270 nan 0.000 0.426 1581 A N 1.362 123.978 122.820 -0.340 0.000 1.873 1581 A HA -0.270 4.050 4.320 0.001 0.000 0.218 1581 A C 2.179 179.617 177.584 -0.243 0.000 1.193 1581 A CA 2.205 54.094 52.037 -0.247 0.000 0.629 1581 A CB -0.490 18.388 19.000 -0.203 0.000 0.826 1581 A HN 0.252 nan 8.150 nan 0.000 0.447 1582 K N 0.095 120.342 120.400 -0.256 0.000 2.074 1582 K HA -0.187 4.133 4.320 0.001 0.000 0.209 1582 K C 2.083 178.525 176.600 -0.262 0.000 1.048 1582 K CA 2.201 58.364 56.287 -0.206 0.000 0.926 1582 K CB -0.238 32.185 32.500 -0.128 0.000 0.713 1582 K HN 0.527 nan 8.250 nan 0.000 0.444 1583 K N 0.380 120.527 120.400 -0.421 0.000 2.025 1583 K HA -0.134 4.186 4.320 0.001 0.000 0.207 1583 K C 1.820 178.261 176.600 -0.265 0.000 1.049 1583 K CA 1.492 57.539 56.287 -0.400 0.000 0.933 1583 K CB -0.021 32.123 32.500 -0.595 0.000 0.714 1583 K HN 0.033 nan 8.250 nan 0.000 0.438 1584 K N -0.053 120.195 120.400 -0.253 0.000 2.063 1584 K HA -0.145 4.176 4.320 0.001 0.000 0.208 1584 K C 2.159 178.675 176.600 -0.141 0.000 1.048 1584 K CA 2.076 58.256 56.287 -0.179 0.000 0.928 1584 K CB -0.274 32.127 32.500 -0.165 0.000 0.713 1584 K HN 0.434 nan 8.250 nan 0.000 0.442 1585 T N -1.157 113.312 114.554 -0.141 0.000 3.023 1585 T HA -0.039 4.311 4.350 0.001 0.000 0.266 1585 T C 1.795 176.434 174.700 -0.101 0.000 1.093 1585 T CA 0.612 62.645 62.100 -0.111 0.000 1.129 1585 T CB 0.057 68.862 68.868 -0.106 0.000 0.899 1585 T HN 0.090 nan 8.240 nan 0.000 0.491 1586 M N 0.749 120.281 119.600 -0.114 0.000 2.287 1586 M HA 0.028 4.508 4.480 0.001 0.000 0.266 1586 M C 1.249 177.496 176.300 -0.088 0.000 1.079 1586 M CA 1.280 56.524 55.300 -0.093 0.000 1.146 1586 M CB -0.036 32.507 32.600 -0.095 0.000 1.374 1586 M HN 0.074 nan 8.290 nan 0.000 0.435 1587 D N 0.674 121.012 120.400 -0.104 0.000 2.311 1587 D HA -0.091 4.550 4.640 0.001 0.000 0.212 1587 D C 1.664 177.920 176.300 -0.074 0.000 0.972 1587 D CA 1.232 55.177 54.000 -0.090 0.000 0.887 1587 D CB 0.029 40.767 40.800 -0.104 0.000 0.915 1587 D HN 0.435 nan 8.370 nan 0.000 0.497 1588 A N 0.205 122.980 122.820 -0.076 0.000 1.911 1588 A HA -0.056 4.264 4.320 0.001 0.000 0.212 1588 A C 2.062 179.611 177.584 -0.059 0.000 1.189 1588 A CA 0.840 52.839 52.037 -0.064 0.000 0.639 1588 A CB -0.095 18.866 19.000 -0.066 0.000 0.839 1588 A HN 0.077 nan 8.150 nan 0.000 0.449 1589 K N -0.234 120.128 120.400 -0.063 0.000 2.076 1589 K HA -0.047 4.273 4.320 0.001 0.000 0.204 1589 K C -0.047 176.519 176.600 -0.056 0.000 1.051 1589 K CA 1.095 57.346 56.287 -0.059 0.000 0.949 1589 K CB -0.046 32.416 32.500 -0.063 0.000 0.726 1589 K HN 0.335 nan 8.250 nan 0.000 0.443 1590 N N 1.242 119.910 118.700 -0.054 0.000 2.575 1590 N HA 0.092 4.833 4.740 0.001 0.000 0.275 1590 N C 0.481 175.965 175.510 -0.045 0.000 1.202 1590 N CA 0.598 53.619 53.050 -0.049 0.000 0.945 1590 N CB 0.385 38.846 38.487 -0.042 0.000 1.247 1590 N HN 0.402 nan 8.380 nan 0.000 0.510 1591 G N 2.470 111.244 108.800 -0.043 0.000 2.672 1591 G HA2 -0.439 3.522 3.960 0.001 0.000 0.356 1591 G HA3 -0.439 3.522 3.960 0.001 0.000 0.356 1591 G C 0.891 175.770 174.900 -0.035 0.000 1.312 1591 G CA 1.260 46.338 45.100 -0.038 0.000 0.980 1591 G HN 0.509 nan 8.290 nan 0.000 0.540 1592 Q N 0.177 119.960 119.800 -0.029 0.000 2.500 1592 Q HA 0.218 4.558 4.340 0.001 0.000 0.213 1592 Q C 1.469 177.455 176.000 -0.024 0.000 0.974 1592 Q CA 1.244 57.033 55.803 -0.024 0.000 0.918 1592 Q CB -0.627 28.099 28.738 -0.019 0.000 0.980 1592 Q HN 0.519 nan 8.270 nan 0.000 0.505 1593 T N 2.289 116.826 114.554 -0.029 0.000 2.939 1593 T HA 0.027 4.377 4.350 0.001 0.000 0.319 1593 T C 0.284 174.970 174.700 -0.024 0.000 1.082 1593 T CA 0.166 62.249 62.100 -0.027 0.000 1.133 1593 T CB 0.277 69.126 68.868 -0.032 0.000 1.019 1593 T HN 0.172 nan 8.240 nan 0.000 0.548 1594 M N 4.309 123.901 119.600 -0.013 0.000 2.435 1594 M HA 0.212 4.692 4.480 0.001 0.000 0.344 1594 M C 1.027 177.315 176.300 -0.021 0.000 1.329 1594 M CA -0.608 54.683 55.300 -0.015 0.000 1.320 1594 M CB -0.042 32.557 32.600 -0.001 0.000 1.309 1594 M HN 0.467 nan 8.290 nan 0.000 0.451 1595 N N 1.302 119.977 118.700 -0.041 0.000 2.244 1595 N HA -0.074 4.667 4.740 0.001 0.000 0.183 1595 N C 0.390 175.853 175.510 -0.078 0.000 1.016 1595 N CA 0.754 53.775 53.050 -0.049 0.000 0.866 1595 N CB 0.406 38.852 38.487 -0.069 0.000 0.980 1595 N HN 0.616 nan 8.380 nan 0.000 0.430 1596 E N 0.929 121.080 120.200 -0.081 0.000 2.283 1596 E HA 0.223 4.573 4.350 0.001 0.000 0.278 1596 E C -0.587 175.934 176.600 -0.131 0.000 1.027 1596 E CA -0.112 56.234 56.400 -0.091 0.000 0.843 1596 E CB 0.808 30.478 29.700 -0.050 0.000 1.062 1596 E HN 0.000 nan 8.360 nan 0.000 0.401 1597 K N 2.672 122.947 120.400 -0.209 0.000 2.443 1597 K HA 0.283 4.604 4.320 0.001 0.000 0.251 1597 K C -1.068 175.369 176.600 -0.271 0.000 0.972 1597 K CA -0.828 55.316 56.287 -0.238 0.000 0.833 1597 K CB 2.039 34.319 32.500 -0.367 0.000 1.317 1597 K HN 0.402 nan 8.250 nan 0.000 0.441 1598 Q N 2.168 121.816 119.800 -0.254 0.000 2.400 1598 Q HA 0.404 4.744 4.340 0.001 0.000 0.255 1598 Q C -0.921 174.863 176.000 -0.359 0.000 1.008 1598 Q CA -0.237 55.304 55.803 -0.437 0.000 0.841 1598 Q CB 0.906 29.286 28.738 -0.597 0.000 1.220 1598 Q HN 0.280 nan 8.270 nan 0.000 0.474 1599 L N 1.607 122.622 121.223 -0.347 0.000 2.303 1599 L HA 0.616 4.956 4.340 0.001 0.000 0.266 1599 L C -0.609 176.262 176.870 0.002 0.000 1.011 1599 L CA -1.037 53.739 54.840 -0.107 0.000 0.818 1599 L CB 1.058 43.077 42.059 -0.068 0.000 1.326 1599 L HN 0.425 nan 8.230 nan 0.000 0.435 1600 F N -0.564 119.605 119.950 0.366 0.000 2.397 1600 F HA 0.434 4.962 4.527 0.000 0.000 0.331 1600 F C 0.014 176.069 175.800 0.425 0.000 1.090 1600 F CA -0.280 57.968 58.000 0.413 0.000 1.065 1600 F CB 1.124 40.293 39.000 0.282 0.000 1.184 1600 F HN 0.372 nan 8.300 nan 0.000 0.499 1601 H N 0.351 119.750 119.070 0.550 0.000 2.877 1601 H HA 0.596 5.153 4.556 0.001 0.000 0.347 1601 H C -0.661 174.909 175.328 0.403 0.000 1.042 1601 H CA -0.651 55.614 56.048 0.363 0.000 1.276 1601 H CB 1.457 31.376 29.762 0.262 0.000 1.681 1601 H HN 0.755 nan 8.280 nan 0.000 0.521 1602 G N 3.176 111.872 108.800 -0.173 0.000 2.416 1602 G HA2 0.527 4.487 3.960 0.001 0.000 0.324 1602 G HA3 0.527 4.487 3.960 0.001 0.000 0.324 1602 G C -0.710 174.177 174.900 -0.021 0.000 1.194 1602 G CA -0.142 44.993 45.100 0.058 0.000 0.922 1602 G HN 0.757 nan 8.290 nan 0.000 0.467 1603 T N -0.723 113.965 114.554 0.224 0.000 2.742 1603 T HA 0.662 5.012 4.350 0.001 0.000 0.282 1603 T C -0.483 174.352 174.700 0.225 0.000 1.025 1603 T CA -0.806 61.437 62.100 0.238 0.000 1.020 1603 T CB 1.564 70.647 68.868 0.359 0.000 1.317 1603 T HN 0.562 nan 8.240 nan 0.000 0.538 1604 D N -0.246 120.253 120.400 0.165 0.000 2.354 1604 D HA 0.522 5.162 4.640 0.001 0.000 0.247 1604 D C 1.488 177.790 176.300 0.005 0.000 1.138 1604 D CA -0.346 53.733 54.000 0.132 0.000 0.958 1604 D CB 0.569 41.416 40.800 0.077 0.000 1.144 1604 D HN 0.676 nan 8.370 nan 0.000 0.458 1605 A N 1.296 124.049 122.820 -0.111 0.000 1.940 1605 A HA -0.014 4.307 4.320 0.001 0.000 0.219 1605 A C 2.128 179.597 177.584 -0.191 0.000 1.176 1605 A CA 1.787 53.535 52.037 -0.481 0.000 0.631 1605 A CB -1.520 17.330 19.000 -0.250 0.000 0.814 1605 A HN 0.721 nan 8.150 nan 0.000 0.446 1606 G N -1.003 107.759 108.800 -0.063 0.000 2.448 1606 G HA2 -0.087 3.873 3.960 0.001 0.000 0.219 1606 G HA3 -0.087 3.873 3.960 0.001 0.000 0.219 1606 G C 1.644 176.544 174.900 0.000 0.000 1.127 1606 G CA 1.243 46.331 45.100 -0.021 0.000 0.766 1606 G HN 0.512 nan 8.290 nan 0.000 0.552 1607 S N -0.301 115.409 115.700 0.017 0.000 2.470 1607 S HA 0.019 4.489 4.470 0.001 0.000 0.225 1607 S C 2.410 177.068 174.600 0.096 0.000 1.006 1607 S CA 0.406 58.644 58.200 0.064 0.000 0.934 1607 S CB 0.150 63.419 63.200 0.115 0.000 0.778 1607 S HN 0.181 nan 8.310 nan 0.000 0.517 1608 V N 3.104 123.055 119.914 0.062 0.000 2.231 1608 V HA -0.169 3.951 4.120 0.001 0.000 0.248 1608 V C -0.634 175.492 176.094 0.052 0.000 1.054 1608 V CA 2.051 64.416 62.300 0.109 0.000 1.015 1608 V CB -1.629 30.170 31.823 -0.039 0.000 0.638 1608 V HN 0.322 nan 8.190 nan 0.000 0.444 1609 P HA -0.212 nan 4.420 nan 0.000 0.215 1609 P C 1.603 178.882 177.300 -0.035 0.000 1.157 1609 P CA 1.991 65.115 63.100 0.039 0.000 0.874 1609 P CB -0.145 31.608 31.700 0.087 0.000 0.790 1610 H N -0.596 118.424 119.070 -0.082 0.000 2.353 1610 H HA -0.126 4.431 4.556 0.001 0.000 0.298 1610 H C 1.655 176.830 175.328 -0.255 0.000 1.103 1610 H CA 1.690 57.664 56.048 -0.123 0.000 1.293 1610 H CB -0.756 28.955 29.762 -0.085 0.000 1.372 1610 H HN -0.172 nan 8.280 nan 0.000 0.501 1611 V N 0.723 120.490 119.914 -0.245 0.000 2.358 1611 V HA -0.257 3.863 4.120 0.001 0.000 0.246 1611 V C 1.841 177.515 176.094 -0.701 0.000 1.047 1611 V CA 2.195 64.149 62.300 -0.577 0.000 1.035 1611 V CB -0.534 30.876 31.823 -0.688 0.000 0.658 1611 V HN 0.604 nan 8.190 nan 0.000 0.452 1612 N N 0.112 118.446 118.700 -0.610 0.000 2.120 1612 N HA -0.239 4.501 4.740 0.001 0.000 0.188 1612 N C 1.992 176.873 175.510 -1.047 0.000 1.024 1612 N CA 1.366 53.885 53.050 -0.885 0.000 0.852 1612 N CB -0.202 37.616 38.487 -1.115 0.000 1.003 1612 N HN 0.350 nan 8.380 nan 0.000 0.424 1613 R N 1.336 121.314 120.500 -0.869 0.000 2.061 1613 R HA 0.055 4.395 4.340 0.001 0.000 0.230 1613 R C 1.451 177.535 176.300 -0.360 0.000 1.140 1613 R CA 1.599 57.439 56.100 -0.433 0.000 0.940 1613 R CB -0.080 30.123 30.300 -0.161 0.000 0.839 1613 R HN 0.203 nan 8.270 nan 0.000 0.429 1614 N N -0.838 117.552 118.700 -0.516 0.000 2.414 1614 N HA 0.101 4.841 4.740 0.001 0.000 0.177 1614 N C 0.011 175.251 175.510 -0.449 0.000 1.062 1614 N CA 0.989 53.746 53.050 -0.487 0.000 0.890 1614 N CB 0.585 38.605 38.487 -0.778 0.000 1.070 1614 N HN 0.434 nan 8.380 nan 0.000 0.454 1615 G N 1.999 110.421 108.800 -0.629 0.000 2.367 1615 G HA2 -0.268 3.692 3.960 0.001 0.000 0.295 1615 G HA3 -0.268 3.692 3.960 0.001 0.000 0.295 1615 G C -0.401 174.139 174.900 -0.600 0.000 1.019 1615 G CA 0.065 44.677 45.100 -0.813 0.000 1.224 1615 G HN 0.269 nan 8.290 nan 0.000 0.510 1616 F N -2.668 117.186 119.950 -0.161 0.000 2.890 1616 F HA -0.176 4.351 4.527 0.000 0.000 0.333 1616 F C 0.600 176.356 175.800 -0.073 0.000 1.012 1616 F CA 0.028 57.964 58.000 -0.105 0.000 1.090 1616 F CB -2.263 36.670 39.000 -0.111 0.000 1.281 1616 F HN 0.488 nan 8.300 nan 0.000 0.786 1617 N N 0.299 119.047 118.700 0.081 0.000 2.445 1617 N HA 0.528 5.269 4.740 0.001 0.000 0.264 1617 N C 0.796 176.352 175.510 0.077 0.000 1.227 1617 N CA -0.581 52.494 53.050 0.042 0.000 0.963 1617 N CB 0.681 39.202 38.487 0.057 0.000 1.188 1617 N HN 0.220 nan 8.380 nan 0.000 0.491 1628 Y N 0.264 120.736 120.300 0.287 0.000 2.500 1628 Y HA 0.513 5.064 4.550 0.001 0.000 0.246 1628 Y C 1.295 177.314 175.900 0.198 0.000 1.146 1628 Y CA 0.372 58.580 58.100 0.179 0.000 1.230 1628 Y CB 1.242 39.747 38.460 0.076 0.000 1.214 1628 Y HN 0.847 nan 8.280 nan 0.000 0.526 1629 G N 1.179 110.221 108.800 0.403 0.000 2.359 1629 G HA2 0.057 4.018 3.960 0.001 0.000 0.303 1629 G HA3 0.057 4.018 3.960 0.001 0.000 0.303 1629 G C -1.557 173.574 174.900 0.385 0.000 1.293 1629 G CA -1.260 44.067 45.100 0.379 0.000 0.964 1629 G HN 0.089 nan 8.290 nan 0.000 0.531 1630 K N 0.139 120.759 120.400 0.368 0.000 2.432 1630 K HA 0.670 4.991 4.320 0.001 0.000 0.226 1630 K C 0.464 177.183 176.600 0.197 0.000 1.057 1630 K CA -0.241 56.204 56.287 0.263 0.000 1.034 1630 K CB 1.315 33.932 32.500 0.194 0.000 1.561 1630 K HN 1.197 nan 8.250 nan 0.000 0.492 1631 G N 0.624 109.422 108.800 -0.003 0.000 2.976 1631 G HA2 0.360 4.320 3.960 0.001 0.000 0.276 1631 G HA3 0.360 4.320 3.960 0.001 0.000 0.276 1631 G C -1.229 173.560 174.900 -0.185 0.000 1.207 1631 G CA -0.593 44.342 45.100 -0.275 0.000 0.803 1631 G HN 0.201 nan 8.290 nan 0.000 0.572 1632 T N 0.659 115.007 114.554 -0.343 0.000 2.799 1632 T HA 0.473 4.823 4.350 0.001 0.000 0.286 1632 T C -1.206 173.139 174.700 -0.591 0.000 0.973 1632 T CA 0.174 62.017 62.100 -0.428 0.000 1.035 1632 T CB 0.894 69.324 68.868 -0.729 0.000 0.932 1632 T HN 0.259 nan 8.240 nan 0.000 0.469 1633 Y N 2.290 122.238 120.300 -0.587 0.000 2.350 1633 Y HA 0.459 5.010 4.550 0.000 0.000 0.340 1633 Y C -0.229 175.318 175.900 -0.587 0.000 1.006 1633 Y CA -0.899 56.929 58.100 -0.454 0.000 1.166 1633 Y CB 0.547 38.838 38.460 -0.282 0.000 1.168 1633 Y HN 0.536 nan 8.280 nan 0.000 0.502 1634 F N 2.007 121.952 119.950 -0.009 0.000 2.469 1634 F HA 0.696 5.224 4.527 0.001 0.000 0.332 1634 F C 0.156 175.974 175.800 0.029 0.000 1.103 1634 F CA -1.075 56.945 58.000 0.034 0.000 0.979 1634 F CB 1.391 40.365 39.000 -0.044 0.000 1.137 1634 F HN 0.433 nan 8.300 nan 0.000 0.463 1635 A N 2.118 125.085 122.820 0.245 0.000 2.301 1635 A HA 0.558 4.878 4.320 0.001 0.000 0.312 1635 A C 0.682 178.366 177.584 0.166 0.000 1.182 1635 A CA -0.525 51.559 52.037 0.078 0.000 0.826 1635 A CB 0.940 19.987 19.000 0.079 0.000 1.134 1635 A HN 0.725 nan 8.150 nan 0.000 0.501 1636 V N 2.138 122.061 119.914 0.016 0.000 2.515 1636 V HA -0.093 4.027 4.120 0.001 0.000 0.250 1636 V C 0.637 176.847 176.094 0.193 0.000 1.058 1636 V CA 1.497 63.859 62.300 0.103 0.000 1.064 1636 V CB -0.671 31.160 31.823 0.014 0.000 0.675 1636 V HN 0.783 nan 8.190 nan 0.000 0.461 1637 N N -1.041 117.713 118.700 0.090 0.000 2.321 1637 N HA 0.476 5.216 4.740 0.001 0.000 0.299 1637 N C 0.822 176.319 175.510 -0.022 0.000 1.048 1637 N CA 0.391 53.494 53.050 0.088 0.000 0.836 1637 N CB 1.888 40.391 38.487 0.027 0.000 1.269 1637 N HN 0.084 nan 8.380 nan 0.000 0.486 1638 A N 2.246 124.781 122.820 -0.474 0.000 2.032 1638 A HA -0.265 4.056 4.320 0.001 0.000 0.221 1638 A C 1.670 178.966 177.584 -0.480 0.000 1.165 1638 A CA 1.972 53.383 52.037 -1.045 0.000 0.645 1638 A CB -0.552 17.493 19.000 -1.592 0.000 0.807 1638 A HN 0.816 nan 8.150 nan 0.000 0.453 1639 N N -1.587 116.965 118.700 -0.246 0.000 2.270 1639 N HA -0.148 4.592 4.740 0.001 0.000 0.181 1639 N C 1.444 177.004 175.510 0.084 0.000 1.016 1639 N CA 1.605 54.609 53.050 -0.077 0.000 0.870 1639 N CB -0.900 37.598 38.487 0.019 0.000 0.979 1639 N HN 0.584 nan 8.380 nan 0.000 0.431 1640 Y N 1.147 121.429 120.300 -0.030 0.000 2.165 1640 Y HA -0.161 4.389 4.550 0.000 0.000 0.286 1640 Y C 2.418 178.348 175.900 0.050 0.000 1.155 1640 Y CA 1.658 59.773 58.100 0.025 0.000 1.164 1640 Y CB -0.033 38.423 38.460 -0.007 0.000 0.978 1640 Y HN 0.095 nan 8.280 nan 0.000 0.513 1641 S N -0.549 115.255 115.700 0.173 0.000 2.428 1641 S HA -0.127 4.343 4.470 0.001 0.000 0.230 1641 S C 2.080 176.799 174.600 0.198 0.000 1.014 1641 S CA 0.720 58.999 58.200 0.133 0.000 0.957 1641 S CB -0.353 62.936 63.200 0.148 0.000 0.784 1641 S HN 0.501 nan 8.310 nan 0.000 0.499 1642 A N 1.828 124.714 122.820 0.109 0.000 2.168 1642 A HA 0.043 4.364 4.320 0.001 0.000 0.215 1642 A C 0.709 178.406 177.584 0.189 0.000 1.152 1642 A CA 0.168 52.272 52.037 0.113 0.000 0.716 1642 A CB -0.361 18.547 19.000 -0.154 0.000 0.794 1642 A HN 0.363 nan 8.150 nan 0.000 0.465 1643 N N 1.329 120.152 118.700 0.205 0.000 2.353 1643 N HA 0.041 4.781 4.740 0.001 0.000 0.248 1643 N C -0.266 175.257 175.510 0.020 0.000 1.240 1643 N CA 0.540 53.648 53.050 0.097 0.000 0.862 1643 N CB 0.494 38.994 38.487 0.022 0.000 1.086 1643 N HN 0.247 nan 8.380 nan 0.000 0.453 1644 D N -0.945 119.429 120.400 -0.043 0.000 2.349 1644 D HA -0.067 4.574 4.640 0.001 0.000 0.224 1644 D C 1.573 177.790 176.300 -0.138 0.000 1.029 1644 D CA 0.578 54.550 54.000 -0.047 0.000 0.879 1644 D CB -0.097 40.690 40.800 -0.022 0.000 0.906 1644 D HN 0.637 nan 8.370 nan 0.000 0.528 1645 T N -2.466 111.889 114.554 -0.331 0.000 3.023 1645 T HA -0.118 4.233 4.350 0.001 0.000 0.266 1645 T C 1.358 175.810 174.700 -0.413 0.000 1.093 1645 T CA 0.776 62.607 62.100 -0.449 0.000 1.129 1645 T CB -0.197 68.254 68.868 -0.695 0.000 0.899 1645 T HN 0.104 nan 8.240 nan 0.000 0.491 1646 Y N 2.440 122.727 120.300 -0.021 0.000 2.331 1646 Y HA 0.358 4.908 4.550 0.000 0.000 0.282 1646 Y C 2.074 177.975 175.900 0.001 0.000 1.140 1646 Y CA -0.114 57.966 58.100 -0.034 0.000 1.198 1646 Y CB -0.446 37.976 38.460 -0.063 0.000 1.159 1646 Y HN 0.190 nan 8.280 nan 0.000 0.512 1647 S N 2.718 118.536 115.700 0.196 0.000 4.087 1647 S HA 0.244 4.714 4.470 0.001 0.000 0.213 1647 S C 0.086 174.715 174.600 0.048 0.000 1.415 1647 S CA -0.666 57.614 58.200 0.133 0.000 0.893 1647 S CB -0.617 62.669 63.200 0.143 0.000 1.529 1647 S HN 0.160 nan 8.310 nan 0.000 0.457 1648 R N 2.095 122.629 120.500 0.057 0.000 2.619 1648 R HA 0.042 4.383 4.340 0.001 0.000 0.268 1648 R C -2.577 173.717 176.300 -0.009 0.000 0.990 1648 R CA -0.623 55.489 56.100 0.021 0.000 1.092 1648 R CB -0.120 30.203 30.300 0.039 0.000 0.935 1648 R HN 0.324 nan 8.270 nan 0.000 0.415 1649 P HA 0.056 nan 4.420 nan 0.000 0.285 1649 P C -0.949 176.337 177.300 -0.023 0.000 1.259 1649 P CA -0.434 62.618 63.100 -0.081 0.000 0.794 1649 P CB 0.835 32.498 31.700 -0.063 0.000 0.940 1650 D N 1.993 122.386 120.400 -0.012 0.000 2.478 1650 D HA 0.141 4.782 4.640 0.001 0.000 0.274 1650 D C 1.210 177.509 176.300 -0.000 0.000 1.234 1650 D CA -0.636 53.378 54.000 0.024 0.000 1.069 1650 D CB 0.062 40.904 40.800 0.070 0.000 1.113 1650 D HN 0.228 nan 8.370 nan 0.000 0.571 1651 A N -0.052 122.773 122.820 0.007 0.000 1.986 1651 A HA -0.248 4.073 4.320 0.001 0.000 0.220 1651 A C 1.698 179.279 177.584 -0.004 0.000 1.171 1651 A CA 1.464 53.502 52.037 0.002 0.000 0.640 1651 A CB -0.787 18.216 19.000 0.006 0.000 0.811 1651 A HN 0.573 nan 8.150 nan 0.000 0.451 1652 N N -0.842 117.854 118.700 -0.007 0.000 2.515 1652 N HA 0.067 4.808 4.740 0.001 0.000 0.185 1652 N C 1.279 176.771 175.510 -0.031 0.000 1.109 1652 N CA 1.080 54.121 53.050 -0.014 0.000 0.903 1652 N CB -0.044 38.436 38.487 -0.012 0.000 0.969 1652 N HN 0.673 nan 8.380 nan 0.000 0.450 1653 G N 0.518 109.292 108.800 -0.043 0.000 2.166 1653 G HA2 -0.345 3.615 3.960 0.001 0.000 0.260 1653 G HA3 -0.345 3.615 3.960 0.001 0.000 0.260 1653 G C 0.156 174.980 174.900 -0.127 0.000 0.986 1653 G CA 0.259 45.323 45.100 -0.060 0.000 0.683 1653 G HN 0.285 nan 8.290 nan 0.000 0.527 1654 R N -0.318 120.084 120.500 -0.164 0.000 2.438 1654 R HA 0.635 4.975 4.340 0.001 0.000 0.287 1654 R C 0.564 176.492 176.300 -0.621 0.000 1.077 1654 R CA 0.146 56.065 56.100 -0.302 0.000 1.034 1654 R CB 1.052 31.239 30.300 -0.188 0.000 0.993 1654 R HN 0.588 nan 8.270 nan 0.000 0.459 1655 K N 1.133 120.958 120.400 -0.958 0.000 2.400 1655 K HA 0.530 4.850 4.320 0.001 0.000 0.246 1655 K C -0.781 174.969 176.600 -1.416 0.000 0.995 1655 K CA -0.992 54.517 56.287 -1.298 0.000 0.840 1655 K CB 1.813 33.541 32.500 -1.287 0.000 1.293 1655 K HN 0.695 nan 8.250 nan 0.000 0.445 1656 H N 0.094 118.929 119.070 -0.392 0.000 2.744 1656 H HA 0.422 4.978 4.556 0.001 0.000 0.339 1656 H C -1.247 174.128 175.328 0.079 0.000 1.004 1656 H CA -0.875 55.079 56.048 -0.157 0.000 1.257 1656 H CB 1.506 31.187 29.762 -0.135 0.000 1.552 1656 H HN 0.097 nan 8.280 nan 0.000 0.522 1657 V N 4.012 124.096 119.914 0.283 0.000 2.623 1657 V HA 0.154 4.274 4.120 0.001 0.000 0.304 1657 V C -0.846 175.412 176.094 0.272 0.000 1.054 1657 V CA -0.810 61.700 62.300 0.350 0.000 0.882 1657 V CB 1.598 33.685 31.823 0.440 0.000 1.002 1657 V HN 0.596 nan 8.190 nan 0.000 0.424 1658 Y N 3.619 124.182 120.300 0.438 0.000 2.309 1658 Y HA 0.380 4.931 4.550 0.001 0.000 0.327 1658 Y C -0.219 175.973 175.900 0.486 0.000 1.172 1658 Y CA 0.020 58.364 58.100 0.406 0.000 1.280 1658 Y CB 0.747 39.449 38.460 0.403 0.000 1.234 1658 Y HN 0.618 nan 8.280 nan 0.000 0.512 1659 Y N 3.346 123.875 120.300 0.382 0.000 2.417 1659 Y HA 0.565 5.116 4.550 0.001 0.000 0.336 1659 Y C -1.060 174.914 175.900 0.123 0.000 0.961 1659 Y CA -1.535 56.635 58.100 0.116 0.000 1.215 1659 Y CB 0.208 38.714 38.460 0.076 0.000 1.120 1659 Y HN 0.332 nan 8.280 nan 0.000 0.499 1660 V N 6.738 126.557 119.914 -0.159 0.000 2.667 1660 V HA 0.536 4.656 4.120 0.001 0.000 0.308 1660 V C -0.236 175.634 176.094 -0.372 0.000 1.048 1660 V CA -1.193 61.005 62.300 -0.170 0.000 0.928 1660 V CB 1.937 33.739 31.823 -0.034 0.000 1.004 1660 V HN 0.559 nan 8.190 nan 0.000 0.444 1661 R N 2.178 122.493 120.500 -0.309 0.000 2.202 1661 R HA 0.601 4.942 4.340 0.001 0.000 0.334 1661 R C -1.242 174.831 176.300 -0.377 0.000 1.036 1661 R CA -0.279 55.638 56.100 -0.304 0.000 0.878 1661 R CB 1.320 31.501 30.300 -0.199 0.000 1.067 1661 R HN 0.540 nan 8.270 nan 0.000 0.457 1662 V N 5.288 124.972 119.914 -0.383 0.000 2.495 1662 V HA 0.256 4.377 4.120 0.001 0.000 0.298 1662 V C 0.340 176.293 176.094 -0.235 0.000 1.031 1662 V CA -0.818 61.212 62.300 -0.450 0.000 0.871 1662 V CB 2.003 33.331 31.823 -0.825 0.000 0.988 1662 V HN 0.679 nan 8.190 nan 0.000 0.432 1663 L N 4.762 125.935 121.223 -0.083 0.000 2.399 1663 L HA 0.121 4.461 4.340 0.001 0.000 0.257 1663 L C 2.006 178.827 176.870 -0.082 0.000 1.236 1663 L CA 0.043 54.855 54.840 -0.047 0.000 1.144 1663 L CB 0.292 42.361 42.059 0.017 0.000 1.379 1663 L HN 1.024 nan 8.230 nan 0.000 0.414 1664 T N -1.219 113.221 114.554 -0.190 0.000 2.652 1664 T HA -0.058 4.292 4.350 0.001 0.000 0.267 1664 T C 1.439 176.183 174.700 0.074 0.000 1.039 1664 T CA 0.784 62.776 62.100 -0.180 0.000 1.153 1664 T CB -0.168 68.346 68.868 -0.590 0.000 0.863 1664 T HN 0.687 nan 8.240 nan 0.000 0.428 1665 G N 1.881 110.714 108.800 0.056 0.000 2.574 1665 G HA2 -0.255 3.706 3.960 0.001 0.000 0.286 1665 G HA3 -0.255 3.706 3.960 0.001 0.000 0.286 1665 G C -0.160 174.829 174.900 0.147 0.000 1.212 1665 G CA 0.069 45.217 45.100 0.080 0.000 0.979 1665 G HN 0.837 nan 8.290 nan 0.000 0.557 1666 I N 2.128 122.773 120.570 0.125 0.000 2.325 1666 I HA 0.553 4.724 4.170 0.001 0.000 0.291 1666 I C 0.251 176.544 176.117 0.293 0.000 1.019 1666 I CA -0.547 60.809 61.300 0.094 0.000 1.302 1666 I CB 0.653 38.686 38.000 0.055 0.000 1.401 1666 I HN 0.593 nan 8.210 nan 0.000 0.485 1667 Y N 3.610 124.024 120.300 0.190 0.000 2.602 1667 Y HA 0.876 5.426 4.550 0.001 0.000 0.342 1667 Y C -0.262 175.535 175.900 -0.171 0.000 1.029 1667 Y CA -1.102 57.052 58.100 0.090 0.000 1.080 1667 Y CB 1.563 40.127 38.460 0.174 0.000 1.284 1667 Y HN 0.417 nan 8.280 nan 0.000 0.485 1668 T N -1.327 113.132 114.554 -0.158 0.000 2.754 1668 T HA 0.381 4.731 4.350 0.001 0.000 0.296 1668 T C -1.740 172.830 174.700 -0.215 0.000 1.205 1668 T CA -0.841 60.999 62.100 -0.434 0.000 1.009 1668 T CB 0.612 68.897 68.868 -0.971 0.000 1.368 1668 T HN 0.851 nan 8.240 nan 0.000 0.509 1669 H N -0.072 118.941 119.070 -0.096 0.000 2.848 1669 H HA 0.472 5.028 4.556 0.001 0.000 0.317 1669 H C 0.884 176.210 175.328 -0.003 0.000 1.046 1669 H CA -0.147 55.891 56.048 -0.016 0.000 1.470 1669 H CB 0.665 30.438 29.762 0.018 0.000 1.483 1669 H HN 0.720 nan 8.280 nan 0.000 0.548 1670 G N 2.407 111.337 108.800 0.217 0.000 2.434 1670 G HA2 0.273 4.233 3.960 0.001 0.000 0.330 1670 G HA3 0.273 4.233 3.960 0.001 0.000 0.330 1670 G C -0.670 174.345 174.900 0.192 0.000 1.155 1670 G CA -0.857 44.357 45.100 0.189 0.000 0.917 1670 G HN 0.810 nan 8.290 nan 0.000 0.493 1671 N N -1.295 117.448 118.700 0.073 0.000 2.405 1671 N HA 0.135 4.876 4.740 0.001 0.000 0.285 1671 N C 0.689 176.163 175.510 -0.061 0.000 1.262 1671 N CA -0.614 52.393 53.050 -0.071 0.000 0.773 1671 N CB 1.152 39.514 38.487 -0.207 0.000 1.490 1671 N HN 0.656 nan 8.380 nan 0.000 0.486 1672 H N -1.366 117.724 119.070 0.034 0.000 2.489 1672 H HA -0.043 4.514 4.556 0.001 0.000 0.295 1672 H C 0.969 176.339 175.328 0.070 0.000 1.082 1672 H CA 1.471 57.556 56.048 0.062 0.000 1.295 1672 H CB -0.455 29.318 29.762 0.019 0.000 1.380 1672 H HN 0.550 nan 8.280 nan 0.000 0.548 1673 S N 0.614 116.264 115.700 -0.083 0.000 2.767 1673 S HA 0.211 4.681 4.470 0.001 0.000 0.253 1673 S C -0.083 174.521 174.600 0.007 0.000 1.082 1673 S CA -0.710 57.510 58.200 0.033 0.000 1.148 1673 S CB -0.903 62.264 63.200 -0.055 0.000 0.808 1673 S HN 0.351 nan 8.310 nan 0.000 0.466 1674 L N 1.394 122.642 121.223 0.042 0.000 2.318 1674 L HA 0.527 4.867 4.340 0.001 0.000 0.277 1674 L C 0.677 177.546 176.870 -0.002 0.000 1.008 1674 L CA -0.441 54.375 54.840 -0.040 0.000 0.846 1674 L CB 1.327 43.348 42.059 -0.064 0.000 1.220 1674 L HN 0.258 nan 8.230 nan 0.000 0.423 1675 I N 2.625 123.150 120.570 -0.075 0.000 2.852 1675 I HA -0.011 4.159 4.170 0.001 0.000 0.264 1675 I C 0.587 176.571 176.117 -0.223 0.000 1.179 1675 I CA 0.568 61.852 61.300 -0.028 0.000 1.480 1675 I CB 0.579 38.576 38.000 -0.006 0.000 1.111 1675 I HN 0.435 nan 8.210 nan 0.000 0.441 1676 V N -3.872 115.740 119.914 -0.503 0.000 3.167 1676 V HA 0.594 4.715 4.120 0.001 0.000 0.310 1676 V C -2.924 172.595 176.094 -0.958 0.000 1.207 1676 V CA -2.419 59.428 62.300 -0.755 0.000 1.059 1676 V CB 0.964 32.636 31.823 -0.251 0.000 1.079 1676 V HN -0.235 nan 8.190 nan 0.000 0.446 1677 P HA 0.436 nan 4.420 nan 0.000 0.275 1677 P C -2.785 174.474 177.300 -0.068 0.000 1.228 1677 P CA -1.303 61.618 63.100 -0.297 0.000 0.786 1677 P CB -0.273 31.470 31.700 0.072 0.000 0.927 1678 P HA 0.011 nan 4.420 nan 0.000 0.268 1678 P C -0.086 177.351 177.300 0.229 0.000 1.208 1678 P CA 0.087 63.250 63.100 0.104 0.000 0.777 1678 P CB 0.135 31.893 31.700 0.097 0.000 0.875 1679 S N 1.368 117.142 115.700 0.124 0.000 2.579 1679 S HA 0.131 4.601 4.470 0.001 0.000 0.275 1679 S C 0.932 175.560 174.600 0.047 0.000 1.345 1679 S CA -0.338 57.895 58.200 0.055 0.000 1.031 1679 S CB 0.669 63.880 63.200 0.018 0.000 0.892 1679 S HN 0.318 nan 8.310 nan 0.000 0.529 1680 K N 1.243 121.522 120.400 -0.202 0.000 2.228 1680 K HA 0.011 4.331 4.320 0.001 0.000 0.202 1680 K C 0.284 176.822 176.600 -0.103 0.000 1.051 1680 K CA 0.709 56.759 56.287 -0.395 0.000 0.960 1680 K CB -0.279 31.859 32.500 -0.604 0.000 0.743 1680 K HN 0.864 nan 8.250 nan 0.000 0.458 1681 N N -0.958 117.705 118.700 -0.061 0.000 2.396 1681 N HA 0.156 4.897 4.740 0.001 0.000 0.275 1681 N C -2.891 172.616 175.510 -0.006 0.000 1.218 1681 N CA -1.749 51.289 53.050 -0.020 0.000 0.812 1681 N CB 1.605 40.072 38.487 -0.035 0.000 1.592 1681 N HN -0.356 nan 8.380 nan 0.000 0.480 1682 P HA 0.037 nan 4.420 nan 0.000 0.231 1682 P C 1.011 178.311 177.300 -0.000 0.000 1.168 1682 P CA 1.008 64.112 63.100 0.007 0.000 0.779 1682 P CB 0.494 32.201 31.700 0.012 0.000 0.844 1683 Q N 0.455 120.251 119.800 -0.006 0.000 1.994 1683 Q HA -0.024 4.316 4.340 0.001 0.000 0.198 1683 Q C 0.852 176.845 176.000 -0.012 0.000 0.976 1683 Q CA 1.297 57.095 55.803 -0.009 0.000 0.828 1683 Q CB -0.927 27.804 28.738 -0.011 0.000 0.894 1683 Q HN 0.426 nan 8.270 nan 0.000 0.432 1684 N N 0.187 118.876 118.700 -0.018 0.000 2.898 1684 N HA 0.177 4.917 4.740 0.001 0.000 0.245 1684 N C -2.644 172.853 175.510 -0.022 0.000 1.185 1684 N CA -1.746 51.292 53.050 -0.020 0.000 0.879 1684 N CB 1.281 39.752 38.487 -0.026 0.000 1.157 1684 N HN -0.157 nan 8.380 nan 0.000 0.503 1685 P HA -0.064 nan 4.420 nan 0.000 0.240 1685 P C 1.176 178.471 177.300 -0.009 0.000 1.186 1685 P CA 1.006 64.102 63.100 -0.008 0.000 0.755 1685 P CB 0.020 31.721 31.700 0.001 0.000 0.870 1686 T N -4.805 109.739 114.554 -0.017 0.000 2.851 1686 T HA -0.062 4.289 4.350 0.001 0.000 0.262 1686 T C 0.849 175.534 174.700 -0.025 0.000 1.043 1686 T CA 0.433 62.523 62.100 -0.016 0.000 1.140 1686 T CB -0.699 68.158 68.868 -0.018 0.000 0.872 1686 T HN -0.023 nan 8.240 nan 0.000 0.446 1687 D N 1.549 121.922 120.400 -0.045 0.000 2.352 1687 D HA 0.343 4.983 4.640 0.001 0.000 0.245 1687 D C -0.008 176.236 176.300 -0.093 0.000 1.224 1687 D CA -0.417 53.543 54.000 -0.067 0.000 0.879 1687 D CB 0.040 40.790 40.800 -0.084 0.000 1.057 1687 D HN 0.383 nan 8.370 nan 0.000 0.491 1688 L N 2.571 123.761 121.223 -0.056 0.000 2.544 1688 L HA 0.401 4.742 4.340 0.001 0.000 0.256 1688 L C 0.435 177.254 176.870 -0.085 0.000 1.097 1688 L CA -1.187 53.636 54.840 -0.027 0.000 0.812 1688 L CB 0.203 42.317 42.059 0.092 0.000 1.440 1688 L HN 0.316 nan 8.230 nan 0.000 0.496 1689 Y N -0.517 119.816 120.300 0.055 0.000 2.289 1689 Y HA 0.036 4.587 4.550 0.001 0.000 0.332 1689 Y C 1.090 177.072 175.900 0.136 0.000 1.324 1689 Y CA -0.170 57.977 58.100 0.078 0.000 1.478 1689 Y CB 0.471 38.983 38.460 0.086 0.000 1.378 1689 Y HN 0.471 nan 8.280 nan 0.000 0.558 1690 D N -1.179 119.424 120.400 0.338 0.000 2.301 1690 D HA 0.059 4.699 4.640 0.001 0.000 0.206 1690 D C 0.516 177.019 176.300 0.339 0.000 0.979 1690 D CA 0.889 55.059 54.000 0.285 0.000 0.874 1690 D CB 0.634 41.550 40.800 0.193 0.000 0.968 1690 D HN 0.453 nan 8.370 nan 0.000 0.510 1691 T N -0.752 114.021 114.554 0.364 0.000 2.661 1691 T HA 0.456 4.806 4.350 0.001 0.000 0.305 1691 T C -1.977 172.922 174.700 0.332 0.000 1.441 1691 T CA -0.669 61.644 62.100 0.354 0.000 0.999 1691 T CB 1.390 70.403 68.868 0.242 0.000 1.650 1691 T HN -0.138 nan 8.240 nan 0.000 0.489 1692 V N -0.415 119.655 119.914 0.259 0.000 2.925 1692 V HA 0.959 5.080 4.120 0.001 0.000 0.311 1692 V C -0.321 175.715 176.094 -0.096 0.000 1.104 1692 V CA -0.499 61.876 62.300 0.124 0.000 0.954 1692 V CB 1.402 33.331 31.823 0.176 0.000 1.022 1692 V HN 1.006 nan 8.190 nan 0.000 0.427 1693 T N 0.105 114.545 114.554 -0.191 0.000 2.858 1693 T HA 0.409 4.759 4.350 0.001 0.000 0.285 1693 T C 0.378 174.877 174.700 -0.335 0.000 1.052 1693 T CA 0.302 62.092 62.100 -0.516 0.000 1.009 1693 T CB 1.959 70.328 68.868 -0.833 0.000 1.241 1693 T HN 1.012 nan 8.240 nan 0.000 0.542 1694 D N 0.882 120.981 120.400 -0.502 0.000 2.323 1694 D HA 0.039 4.679 4.640 0.001 0.000 0.209 1694 D C 0.337 176.634 176.300 -0.006 0.000 0.973 1694 D CA 0.407 54.233 54.000 -0.290 0.000 0.874 1694 D CB 0.051 40.607 40.800 -0.407 0.000 0.930 1694 D HN 0.386 nan 8.370 nan 0.000 0.521 1695 N N 0.241 118.962 118.700 0.035 0.000 3.127 1695 N HA -0.060 4.680 4.740 0.001 0.000 0.239 1695 N C 0.578 176.210 175.510 0.203 0.000 1.200 1695 N CA -0.049 53.117 53.050 0.194 0.000 0.924 1695 N CB 1.291 39.829 38.487 0.085 0.000 1.583 1695 N HN -0.147 nan 8.380 nan 0.000 0.645 1696 V N 2.113 122.187 119.914 0.267 0.000 2.490 1696 V HA -0.082 4.039 4.120 0.001 0.000 0.250 1696 V C 1.224 177.323 176.094 0.009 0.000 1.061 1696 V CA 1.752 64.092 62.300 0.068 0.000 1.064 1696 V CB -0.824 30.816 31.823 -0.306 0.000 0.670 1696 V HN 0.666 nan 8.190 nan 0.000 0.461 1697 H N -0.985 118.214 119.070 0.215 0.000 2.548 1697 H HA 0.326 4.882 4.556 0.001 0.000 0.265 1697 H C 0.987 176.462 175.328 0.244 0.000 0.969 1697 H CA 1.106 57.264 56.048 0.184 0.000 1.155 1697 H CB -0.029 29.813 29.762 0.134 0.000 1.394 1697 H HN 0.694 nan 8.280 nan 0.000 0.570 1698 H N -0.613 118.555 119.070 0.164 0.000 3.383 1698 H HA 0.148 4.704 4.556 0.001 0.000 0.204 1698 H C -2.992 172.345 175.328 0.015 0.000 1.262 1698 H CA -1.687 54.420 56.048 0.097 0.000 1.350 1698 H CB 0.625 30.445 29.762 0.097 0.000 2.400 1698 H HN 0.153 nan 8.280 nan 0.000 0.547 1699 P HA 0.052 nan 4.420 nan 0.000 0.272 1699 P C 0.439 177.503 177.300 -0.394 0.000 1.223 1699 P CA 0.152 63.047 63.100 -0.341 0.000 0.784 1699 P CB 1.254 32.584 31.700 -0.617 0.000 0.923 1700 S N 0.106 115.526 115.700 -0.467 0.000 2.733 1700 S HA 0.389 4.859 4.470 0.001 0.000 0.247 1700 S C 0.006 174.256 174.600 -0.583 0.000 1.043 1700 S CA -0.261 57.645 58.200 -0.491 0.000 1.066 1700 S CB -0.522 62.385 63.200 -0.488 0.000 1.045 1700 S HN 0.360 nan 8.310 nan 0.000 0.586 1701 L N -1.979 118.888 121.223 -0.593 0.000 2.556 1701 L HA 0.884 5.225 4.340 0.001 0.000 0.257 1701 L C -1.756 174.695 176.870 -0.697 0.000 0.955 1701 L CA -1.109 53.452 54.840 -0.464 0.000 0.850 1701 L CB 0.532 42.378 42.059 -0.355 0.000 1.398 1701 L HN -0.008 nan 8.230 nan 0.000 0.412 1702 F N 1.051 120.844 119.950 -0.262 0.000 2.563 1702 F HA 0.848 5.375 4.527 0.000 0.000 0.316 1702 F C -0.268 175.362 175.800 -0.283 0.000 1.076 1702 F CA -1.016 56.815 58.000 -0.281 0.000 0.921 1702 F CB 2.693 41.550 39.000 -0.239 0.000 1.209 1702 F HN 0.325 nan 8.300 nan 0.000 0.462 1703 V N 2.592 122.378 119.914 -0.213 0.000 2.376 1703 V HA 0.702 4.822 4.120 0.001 0.000 0.287 1703 V C -0.258 175.535 176.094 -0.502 0.000 1.015 1703 V CA -0.773 61.215 62.300 -0.520 0.000 0.834 1703 V CB 1.219 32.553 31.823 -0.815 0.000 1.001 1703 V HN 0.887 nan 8.190 nan 0.000 0.428 1704 A N 3.987 126.586 122.820 -0.368 0.000 2.293 1704 A HA 0.867 5.188 4.320 0.001 0.000 0.302 1704 A C -0.302 176.920 177.584 -0.603 0.000 1.119 1704 A CA -0.179 51.702 52.037 -0.261 0.000 0.823 1704 A CB 0.539 19.585 19.000 0.077 0.000 1.097 1704 A HN 0.758 nan 8.150 nan 0.000 0.491 1705 F N -0.472 119.399 119.950 -0.131 0.000 2.729 1705 F HA 0.331 4.858 4.527 0.001 0.000 0.315 1705 F C -0.758 174.723 175.800 -0.532 0.000 1.102 1705 F CA -0.123 57.664 58.000 -0.353 0.000 1.204 1705 F CB 0.293 38.978 39.000 -0.526 0.000 1.052 1705 F HN 0.448 nan 8.300 nan 0.000 0.551 1706 Y N -0.231 120.178 120.300 0.183 0.000 2.570 1706 Y HA 0.312 4.862 4.550 0.001 0.000 0.345 1706 Y C 0.918 176.854 175.900 0.061 0.000 1.014 1706 Y CA -1.755 56.421 58.100 0.127 0.000 1.063 1706 Y CB 0.849 39.391 38.460 0.136 0.000 1.272 1706 Y HN -0.250 nan 8.280 nan 0.000 0.477 1707 D N 0.295 120.802 120.400 0.179 0.000 2.310 1707 D HA -0.104 4.536 4.640 0.001 0.000 0.212 1707 D C -0.216 175.880 176.300 -0.339 0.000 0.965 1707 D CA 1.659 55.574 54.000 -0.142 0.000 0.879 1707 D CB 0.111 40.724 40.800 -0.312 0.000 0.921 1707 D HN 0.471 nan 8.370 nan 0.000 0.510 1708 Y N -0.061 120.342 120.300 0.172 0.000 2.629 1708 Y HA 0.285 4.835 4.550 0.001 0.000 0.282 1708 Y C 1.178 177.202 175.900 0.208 0.000 0.994 1708 Y CA -0.411 57.783 58.100 0.157 0.000 1.126 1708 Y CB 0.292 38.816 38.460 0.108 0.000 1.187 1708 Y HN -0.169 nan 8.280 nan 0.000 0.600 1709 Q N 0.331 120.311 119.800 0.300 0.000 2.356 1709 Q HA 0.483 4.824 4.340 0.001 0.000 0.205 1709 Q C 0.269 176.374 176.000 0.174 0.000 0.901 1709 Q CA 0.076 56.033 55.803 0.256 0.000 0.938 1709 Q CB 0.860 29.712 28.738 0.191 0.000 1.081 1709 Q HN 0.376 nan 8.270 nan 0.000 0.517 1710 A N 0.208 123.082 122.820 0.090 0.000 2.515 1710 A HA 0.575 4.895 4.320 0.001 0.000 0.298 1710 A C -2.132 175.331 177.584 -0.202 0.000 1.059 1710 A CA -0.490 51.453 52.037 -0.157 0.000 0.698 1710 A CB 1.120 20.058 19.000 -0.102 0.000 1.289 1710 A HN 0.203 nan 8.150 nan 0.000 0.404 1711 Y N 2.465 122.411 120.300 -0.590 0.000 2.338 1711 Y HA 0.583 5.133 4.550 0.000 0.000 0.333 1711 Y C -2.527 173.241 175.900 -0.219 0.000 0.968 1711 Y CA -2.429 55.428 58.100 -0.404 0.000 1.123 1711 Y CB 2.659 40.815 38.460 -0.507 0.000 1.165 1711 Y HN 0.445 nan 8.280 nan 0.000 0.452 1712 P HA 0.105 nan 4.420 nan 0.000 0.230 1712 P C 0.429 177.503 177.300 -0.377 0.000 1.791 1712 P CA 0.414 63.231 63.100 -0.471 0.000 1.020 1712 P CB 0.322 31.551 31.700 -0.784 0.000 1.977 1713 E N 0.843 120.902 120.200 -0.235 0.000 2.085 1713 E HA -0.160 4.190 4.350 0.001 0.000 0.194 1713 E C -0.310 176.012 176.600 -0.463 0.000 0.994 1713 E CA 1.236 57.449 56.400 -0.311 0.000 0.801 1713 E CB 0.064 29.546 29.700 -0.363 0.000 0.743 1713 E HN 0.316 nan 8.360 nan 0.000 0.453 1714 Y N -0.748 119.641 120.300 0.148 0.000 2.462 1714 Y HA 0.404 4.954 4.550 0.001 0.000 0.346 1714 Y C -0.673 175.338 175.900 0.186 0.000 0.976 1714 Y CA -1.131 57.062 58.100 0.155 0.000 1.044 1714 Y CB 1.570 40.130 38.460 0.166 0.000 1.230 1714 Y HN -0.083 nan 8.280 nan 0.000 0.455 1715 L N 4.615 125.962 121.223 0.207 0.000 2.298 1715 L HA 0.617 4.957 4.340 0.001 0.000 0.284 1715 L C -1.108 175.744 176.870 -0.031 0.000 1.013 1715 L CA -0.687 54.113 54.840 -0.068 0.000 0.824 1715 L CB 0.528 42.453 42.059 -0.225 0.000 1.221 1715 L HN 0.533 nan 8.230 nan 0.000 0.418 1716 I N 4.336 124.878 120.570 -0.047 0.000 2.331 1716 I HA 0.336 4.506 4.170 0.001 0.000 0.292 1716 I C -0.112 175.994 176.117 -0.019 0.000 0.998 1716 I CA -0.238 60.997 61.300 -0.109 0.000 1.267 1716 I CB 1.403 39.217 38.000 -0.309 0.000 1.386 1716 I HN 0.535 nan 8.210 nan 0.000 0.476 1717 T N 7.167 121.702 114.554 -0.032 0.000 2.772 1717 T HA 0.599 4.949 4.350 0.001 0.000 0.288 1717 T C -0.502 174.184 174.700 -0.022 0.000 0.994 1717 T CA -0.409 61.654 62.100 -0.061 0.000 0.951 1717 T CB 0.403 69.254 68.868 -0.029 0.000 0.933 1717 T HN 0.402 nan 8.240 nan 0.000 0.447 1718 F N 0.913 120.739 119.950 -0.207 0.000 2.640 1718 F HA 0.885 5.412 4.527 0.001 0.000 0.324 1718 F C 0.729 176.504 175.800 -0.042 0.000 1.077 1718 F CA -1.565 56.362 58.000 -0.122 0.000 0.965 1718 F CB 1.753 40.662 39.000 -0.153 0.000 1.351 1718 F HN 0.315 nan 8.300 nan 0.000 0.487 1719 R N 1.072 121.700 120.500 0.214 0.000 2.444 1719 R HA 0.482 4.823 4.340 0.001 0.000 0.201 1719 R C 0.278 176.740 176.300 0.270 0.000 0.861 1719 R CA 1.272 57.440 56.100 0.114 0.000 1.034 1719 R CB 0.017 30.368 30.300 0.085 0.000 1.347 1719 R HN 1.194 nan 8.270 nan 0.000 0.659 1720 K N 0.000 120.677 120.400 0.462 0.000 2.780 1720 K HA 0.000 4.320 4.320 0.001 0.000 0.191 1720 K CA 0.000 56.480 56.287 0.321 0.000 0.838 1720 K CB 0.000 32.711 32.500 0.351 0.000 1.064 1720 K HN 0.000 nan 8.250 nan 0.000 0.543