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_D DATA FIRST_RESID 1532 DATA SEQUENCE KQQNFCVVEL LPSDPEYNTV ASKFNQTCSH FRIEKIERIQ NPDLWNSYQA DATA SEQUENCE KKKTMDAKNG QTMNEKQLFH GTDAGSVPHV NRNGFNRXXX XXXXVAYGKG 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 2.301 122.131 119.800 0.050 0.000 2.569 1533 Q HA 0.395 4.735 4.340 0.000 0.000 0.226 1533 Q C -0.511 175.533 176.000 0.074 0.000 1.136 1533 Q CA -0.018 55.818 55.803 0.055 0.000 0.947 1533 Q CB 0.978 29.740 28.738 0.040 0.000 1.218 1533 Q HN 0.524 nan 8.270 nan 0.000 0.547 1534 Q N 2.149 122.005 119.800 0.094 0.000 2.380 1534 Q HA 0.104 4.444 4.340 0.000 0.000 0.254 1534 Q C -0.327 175.788 176.000 0.193 0.000 0.927 1534 Q CA -0.243 55.635 55.803 0.126 0.000 0.950 1534 Q CB 0.127 28.933 28.738 0.113 0.000 1.206 1534 Q HN 0.554 nan 8.270 nan 0.000 0.414 1535 N N 1.344 120.137 118.700 0.156 0.000 2.267 1535 N HA 0.141 4.881 4.740 0.000 0.000 0.226 1535 N C -0.251 175.406 175.510 0.245 0.000 1.314 1535 N CA 0.725 53.865 53.050 0.150 0.000 0.887 1535 N CB 0.352 38.849 38.487 0.015 0.000 1.120 1535 N HN 0.176 nan 8.380 nan 0.000 0.440 1536 F N -2.431 117.523 119.950 0.007 0.000 2.770 1536 F HA 0.544 5.071 4.527 0.000 0.000 0.313 1536 F C -1.243 174.559 175.800 0.004 0.000 1.154 1536 F CA -1.558 56.447 58.000 0.009 0.000 0.923 1536 F CB 0.458 39.457 39.000 -0.001 0.000 1.301 1536 F HN 0.539 nan 8.300 nan 0.000 0.449 1537 C N 0.490 119.880 119.300 0.151 0.000 2.707 1537 C HA 0.935 5.396 4.460 0.000 0.000 0.313 1537 C C -0.804 174.300 174.990 0.190 0.000 1.209 1537 C CA -1.148 57.900 59.018 0.049 0.000 1.635 1537 C CB 0.986 28.730 27.740 0.006 0.000 2.206 1537 C HN 0.851 nan 8.230 nan 0.000 0.485 1538 V N 2.692 122.689 119.914 0.138 0.000 2.350 1538 V HA 0.465 4.585 4.120 0.000 0.000 0.285 1538 V C -0.134 176.015 176.094 0.092 0.000 1.014 1538 V CA -0.227 62.162 62.300 0.149 0.000 0.831 1538 V CB 1.141 33.070 31.823 0.175 0.000 1.000 1538 V HN 0.820 nan 8.190 nan 0.000 0.433 1539 V N 4.137 124.104 119.914 0.087 0.000 2.370 1539 V HA 0.342 4.462 4.120 0.000 0.000 0.279 1539 V C 0.294 176.445 176.094 0.095 0.000 1.029 1539 V CA -0.579 61.767 62.300 0.076 0.000 0.870 1539 V CB 1.581 33.444 31.823 0.066 0.000 0.984 1539 V HN 0.950 nan 8.190 nan 0.000 0.451 1540 E N 4.473 124.726 120.200 0.087 0.000 2.259 1540 E HA 0.358 4.708 4.350 0.000 0.000 0.281 1540 E C -0.736 175.940 176.600 0.127 0.000 1.037 1540 E CA -0.478 55.984 56.400 0.105 0.000 0.854 1540 E CB 0.769 30.521 29.700 0.086 0.000 1.051 1540 E HN 0.589 nan 8.360 nan 0.000 0.409 1541 L N 4.660 125.991 121.223 0.179 0.000 2.380 1541 L HA 0.142 4.483 4.340 0.000 0.000 0.273 1541 L C 0.018 177.033 176.870 0.243 0.000 1.138 1541 L CA -0.666 54.315 54.840 0.236 0.000 0.832 1541 L CB 0.417 42.661 42.059 0.308 0.000 1.124 1541 L HN 0.519 nan 8.230 nan 0.000 0.454 1542 L N 6.575 127.877 121.223 0.133 0.000 2.313 1542 L HA 0.367 4.707 4.340 0.000 0.000 0.282 1542 L C -2.142 174.585 176.870 -0.239 0.000 1.092 1542 L CA -1.747 53.087 54.840 -0.010 0.000 0.831 1542 L CB 0.525 42.577 42.059 -0.011 0.000 1.159 1542 L HN 0.271 nan 8.230 nan 0.000 0.442 1543 P HA 0.100 nan 4.420 nan 0.000 0.262 1543 P C -0.356 176.688 177.300 -0.426 0.000 1.182 1543 P CA 0.412 62.977 63.100 -0.892 0.000 0.761 1543 P CB 0.469 31.852 31.700 -0.528 0.000 0.795 1544 S N -0.432 115.052 115.700 -0.359 0.000 3.777 1544 S HA -0.090 4.380 4.470 0.000 0.000 0.296 1544 S C -0.353 174.200 174.600 -0.078 0.000 1.173 1544 S CA 0.244 58.355 58.200 -0.148 0.000 0.824 1544 S CB -1.944 61.191 63.200 -0.109 0.000 0.932 1544 S HN 0.582 nan 8.310 nan 0.000 0.571 1545 D N 0.216 120.589 120.400 -0.044 0.000 2.527 1545 D HA 0.493 5.133 4.640 0.000 0.000 0.233 1545 D C -1.256 175.102 176.300 0.096 0.000 1.063 1545 D CA -1.684 52.344 54.000 0.048 0.000 0.880 1545 D CB 1.555 42.410 40.800 0.093 0.000 1.457 1545 D HN 0.013 nan 8.370 nan 0.000 0.475 1546 P HA -0.178 nan 4.420 nan 0.000 0.211 1546 P C 1.097 178.451 177.300 0.089 0.000 1.179 1546 P CA 1.170 64.316 63.100 0.077 0.000 0.910 1546 P CB 0.611 32.349 31.700 0.065 0.000 0.785 1547 E N -1.361 118.896 120.200 0.095 0.000 2.130 1547 E HA -0.240 4.110 4.350 0.000 0.000 0.196 1547 E C 2.229 178.830 176.600 0.001 0.000 0.998 1547 E CA 1.025 57.469 56.400 0.074 0.000 0.806 1547 E CB -0.519 29.264 29.700 0.139 0.000 0.738 1547 E HN 0.256 nan 8.360 nan 0.000 0.459 1548 Y N 0.697 120.970 120.300 -0.045 0.000 2.133 1548 Y HA -0.218 4.332 4.550 0.000 0.000 0.287 1548 Y C 2.198 178.058 175.900 -0.066 0.000 1.134 1548 Y CA 1.886 59.945 58.100 -0.068 0.000 1.133 1548 Y CB -0.182 38.264 38.460 -0.024 0.000 0.987 1548 Y HN 0.028 nan 8.280 nan 0.000 0.502 1549 N N -0.646 118.226 118.700 0.288 0.000 2.149 1549 N HA -0.177 4.564 4.740 0.000 0.000 0.188 1549 N C 1.665 177.211 175.510 0.060 0.000 1.019 1549 N CA 2.070 55.238 53.050 0.196 0.000 0.857 1549 N CB -0.405 38.161 38.487 0.133 0.000 0.997 1549 N HN 0.363 nan 8.380 nan 0.000 0.426 1550 T N -0.479 114.089 114.554 0.023 0.000 2.652 1550 T HA -0.118 4.233 4.350 0.000 0.000 0.267 1550 T C 1.969 176.633 174.700 -0.061 0.000 1.039 1550 T CA 1.527 63.627 62.100 0.001 0.000 1.153 1550 T CB -0.531 68.348 68.868 0.019 0.000 0.863 1550 T HN -0.005 nan 8.240 nan 0.000 0.428 1551 V N 1.848 121.650 119.914 -0.187 0.000 2.295 1551 V HA -0.173 3.947 4.120 0.000 0.000 0.246 1551 V C 2.930 178.897 176.094 -0.211 0.000 1.049 1551 V CA 1.687 63.812 62.300 -0.290 0.000 1.024 1551 V CB -1.371 30.155 31.823 -0.494 0.000 0.648 1551 V HN 0.548 nan 8.190 nan 0.000 0.447 1552 A N -0.043 122.647 122.820 -0.217 0.000 1.917 1552 A HA -0.257 4.063 4.320 0.000 0.000 0.219 1552 A C 2.442 180.040 177.584 0.023 0.000 1.182 1552 A CA 2.462 54.440 52.037 -0.098 0.000 0.633 1552 A CB -0.837 18.149 19.000 -0.023 0.000 0.819 1552 A HN 0.537 nan 8.150 nan 0.000 0.448 1553 S N -0.141 115.567 115.700 0.012 0.000 2.426 1553 S HA -0.209 4.262 4.470 0.000 0.000 0.220 1553 S C 2.110 176.720 174.600 0.018 0.000 1.040 1553 S CA 1.924 60.139 58.200 0.025 0.000 1.094 1553 S CB -0.477 62.740 63.200 0.028 0.000 1.072 1553 S HN 0.611 nan 8.310 nan 0.000 0.415 1554 K N 0.749 121.157 120.400 0.015 0.000 2.127 1554 K HA -0.132 4.188 4.320 0.000 0.000 0.208 1554 K C 1.714 178.347 176.600 0.054 0.000 1.047 1554 K CA 1.494 57.812 56.287 0.051 0.000 0.927 1554 K CB -1.161 31.350 32.500 0.019 0.000 0.716 1554 K HN 0.505 nan 8.250 nan 0.000 0.450 1555 F N 2.465 122.338 119.950 -0.127 0.000 2.031 1555 F HA -0.130 4.398 4.527 0.001 0.000 0.295 1555 F C 1.834 177.455 175.800 -0.299 0.000 1.133 1555 F CA 1.665 59.463 58.000 -0.337 0.000 1.188 1555 F CB -0.591 38.209 39.000 -0.334 0.000 0.974 1555 F HN 0.091 nan 8.300 nan 0.000 0.473 1556 N N 0.711 119.339 118.700 -0.119 0.000 2.503 1556 N HA -0.217 4.524 4.740 0.000 0.000 0.189 1556 N C 1.634 177.023 175.510 -0.201 0.000 1.048 1556 N CA 0.885 53.830 53.050 -0.176 0.000 0.905 1556 N CB -0.536 37.951 38.487 -0.001 0.000 0.951 1556 N HN 0.569 nan 8.380 nan 0.000 0.446 1557 Q N -0.646 119.047 119.800 -0.179 0.000 2.364 1557 Q HA -0.068 4.272 4.340 0.000 0.000 0.207 1557 Q C 0.909 176.829 176.000 -0.134 0.000 0.970 1557 Q CA 1.388 57.125 55.803 -0.109 0.000 0.888 1557 Q CB 0.231 28.939 28.738 -0.050 0.000 0.951 1557 Q HN 0.538 nan 8.270 nan 0.000 0.469 1558 T N -6.254 108.145 114.554 -0.259 0.000 3.131 1558 T HA 0.151 4.501 4.350 0.000 0.000 0.283 1558 T C 0.521 175.048 174.700 -0.290 0.000 0.906 1558 T CA -0.293 61.695 62.100 -0.187 0.000 0.882 1558 T CB -0.059 68.720 68.868 -0.148 0.000 1.208 1558 T HN 0.145 nan 8.240 nan 0.000 0.561 1559 C N 3.188 122.112 119.300 -0.626 0.000 2.660 1559 C HA 0.514 4.975 4.460 0.000 0.000 0.265 1559 C C 2.274 176.897 174.990 -0.613 0.000 1.573 1559 C CA -0.040 58.475 59.018 -0.837 0.000 1.751 1559 C CB -1.231 25.515 27.740 -1.657 0.000 3.033 1559 C HN 0.741 nan 8.230 nan 0.000 0.511 1560 S N 0.730 116.174 115.700 -0.426 0.000 2.402 1560 S HA -0.209 4.261 4.470 0.000 0.000 0.229 1560 S C 1.167 175.680 174.600 -0.144 0.000 1.021 1560 S CA 1.434 59.528 58.200 -0.176 0.000 0.974 1560 S CB -0.757 62.402 63.200 -0.068 0.000 0.800 1560 S HN 0.905 nan 8.310 nan 0.000 0.484 1561 H N -0.223 118.778 119.070 -0.115 0.000 2.573 1561 H HA 0.441 4.998 4.556 0.000 0.000 0.279 1561 H C -0.506 174.595 175.328 -0.379 0.000 1.066 1561 H CA -0.139 55.761 56.048 -0.246 0.000 1.179 1561 H CB -0.945 28.605 29.762 -0.353 0.000 1.303 1561 H HN 0.340 nan 8.280 nan 0.000 0.626 1562 F N 0.450 120.328 119.950 -0.121 0.000 2.532 1562 F HA 0.633 5.160 4.527 0.000 0.000 0.321 1562 F C 0.670 176.543 175.800 0.122 0.000 1.089 1562 F CA -1.088 56.939 58.000 0.045 0.000 0.926 1562 F CB 1.414 40.427 39.000 0.021 0.000 1.168 1562 F HN 0.214 nan 8.300 nan 0.000 0.459 1563 R N 3.181 123.904 120.500 0.372 0.000 2.198 1563 R HA 0.629 4.969 4.340 0.000 0.000 0.339 1563 R C -0.696 175.760 176.300 0.261 0.000 1.020 1563 R CA -0.472 55.775 56.100 0.246 0.000 0.864 1563 R CB -0.264 30.136 30.300 0.168 0.000 1.105 1563 R HN 0.775 nan 8.270 nan 0.000 0.463 1564 I N 3.485 124.173 120.570 0.196 0.000 2.329 1564 I HA 0.014 4.184 4.170 0.000 0.000 0.295 1564 I C 1.009 177.190 176.117 0.106 0.000 1.109 1564 I CA -0.025 61.346 61.300 0.118 0.000 1.297 1564 I CB 0.907 38.923 38.000 0.027 0.000 1.433 1564 I HN 0.829 nan 8.210 nan 0.000 0.509 1565 E N 5.970 126.221 120.200 0.086 0.000 2.007 1565 E HA -0.159 4.192 4.350 0.000 0.000 0.194 1565 E C 0.336 176.980 176.600 0.073 0.000 0.999 1565 E CA 1.379 57.818 56.400 0.064 0.000 0.811 1565 E CB 0.218 29.937 29.700 0.031 0.000 0.762 1565 E HN 0.614 nan 8.360 nan 0.000 0.450 1566 K N -0.370 120.062 120.400 0.053 0.000 2.512 1566 K HA 0.611 4.931 4.320 0.000 0.000 0.263 1566 K C -1.098 175.517 176.600 0.025 0.000 0.966 1566 K CA -0.604 55.727 56.287 0.073 0.000 0.851 1566 K CB 1.875 34.415 32.500 0.067 0.000 1.395 1566 K HN -0.095 nan 8.250 nan 0.000 0.440 1567 I N 1.308 121.907 120.570 0.049 0.000 2.499 1567 I HA 0.297 4.467 4.170 0.000 0.000 0.288 1567 I C -1.208 174.952 176.117 0.072 0.000 1.048 1567 I CA -0.692 60.589 61.300 -0.032 0.000 1.062 1567 I CB 2.337 40.166 38.000 -0.287 0.000 1.238 1567 I HN 0.693 nan 8.210 nan 0.000 0.426 1568 E N 4.947 125.208 120.200 0.101 0.000 2.256 1568 E HA 0.409 4.759 4.350 0.000 0.000 0.268 1568 E C -0.888 175.832 176.600 0.200 0.000 0.877 1568 E CA -0.909 55.574 56.400 0.139 0.000 0.757 1568 E CB 2.878 32.636 29.700 0.097 0.000 1.183 1568 E HN 0.397 nan 8.360 nan 0.000 0.418 1569 R N 3.418 124.037 120.500 0.198 0.000 2.390 1569 R HA 0.365 4.705 4.340 0.000 0.000 0.291 1569 R C -0.729 175.592 176.300 0.036 0.000 1.070 1569 R CA -0.250 55.905 56.100 0.092 0.000 1.014 1569 R CB 0.532 30.873 30.300 0.068 0.000 1.007 1569 R HN 0.519 nan 8.270 nan 0.000 0.466 1570 I N 4.582 125.131 120.570 -0.034 0.000 2.321 1570 I HA 0.148 4.319 4.170 0.000 0.000 0.291 1570 I C -0.126 176.009 176.117 0.030 0.000 0.998 1570 I CA -0.357 60.934 61.300 -0.016 0.000 1.227 1570 I CB 1.769 39.696 38.000 -0.120 0.000 1.368 1570 I HN 0.491 nan 8.210 nan 0.000 0.466 1571 Q N 5.797 125.661 119.800 0.107 0.000 2.560 1571 Q HA 0.279 4.620 4.340 0.000 0.000 0.238 1571 Q C -0.716 175.406 176.000 0.203 0.000 1.079 1571 Q CA -0.468 55.410 55.803 0.125 0.000 0.866 1571 Q CB 1.141 29.904 28.738 0.042 0.000 1.153 1571 Q HN 0.432 nan 8.270 nan 0.000 0.530 1572 N N 3.027 121.909 118.700 0.303 0.000 2.564 1572 N HA 0.234 4.974 4.740 0.000 0.000 0.248 1572 N C -2.244 173.439 175.510 0.288 0.000 0.986 1572 N CA -2.170 51.055 53.050 0.292 0.000 0.921 1572 N CB 1.622 40.251 38.487 0.238 0.000 1.136 1572 N HN 0.092 nan 8.380 nan 0.000 0.509 1573 P HA -0.059 nan 4.420 nan 0.000 0.219 1573 P C 0.372 177.770 177.300 0.164 0.000 1.146 1573 P CA 1.072 64.259 63.100 0.145 0.000 0.808 1573 P CB 0.533 32.284 31.700 0.085 0.000 0.779 1574 D N -1.328 119.163 120.400 0.151 0.000 2.162 1574 D HA -0.010 4.631 4.640 0.000 0.000 0.203 1574 D C 2.026 178.394 176.300 0.114 0.000 0.967 1574 D CA 0.746 54.807 54.000 0.102 0.000 0.840 1574 D CB -0.549 40.306 40.800 0.092 0.000 0.972 1574 D HN 0.159 nan 8.370 nan 0.000 0.482 1575 L N -0.062 121.303 121.223 0.237 0.000 2.093 1575 L HA -0.084 4.256 4.340 0.000 0.000 0.208 1575 L C 2.436 179.491 176.870 0.308 0.000 1.085 1575 L CA 0.725 55.767 54.840 0.336 0.000 0.755 1575 L CB -0.104 42.219 42.059 0.439 0.000 0.904 1575 L HN 0.254 nan 8.230 nan 0.000 0.435 1576 W N 1.213 122.500 121.300 -0.022 0.000 2.363 1576 W HA -0.225 4.436 4.660 0.000 0.000 0.296 1576 W C 2.130 178.578 176.519 -0.117 0.000 1.212 1576 W CA 1.414 58.566 57.345 -0.322 0.000 1.260 1576 W CB -0.065 29.139 29.460 -0.426 0.000 1.131 1576 W HN 0.292 nan 8.180 nan 0.000 0.530 1577 N N 0.277 118.972 118.700 -0.007 0.000 2.080 1577 N HA -0.148 4.593 4.740 0.000 0.000 0.189 1577 N C 1.844 177.224 175.510 -0.217 0.000 1.036 1577 N CA 2.188 55.167 53.050 -0.119 0.000 0.846 1577 N CB -1.064 37.392 38.487 -0.051 0.000 1.015 1577 N HN -0.084 nan 8.380 nan 0.000 0.423 1578 S N 0.262 115.813 115.700 -0.248 0.000 2.400 1578 S HA -0.166 4.304 4.470 0.000 0.000 0.232 1578 S C 1.772 176.217 174.600 -0.258 0.000 1.025 1578 S CA 0.863 58.795 58.200 -0.447 0.000 0.993 1578 S CB -0.395 62.149 63.200 -1.092 0.000 0.808 1578 S HN 0.461 nan 8.310 nan 0.000 0.478 1579 Y N 2.225 122.369 120.300 -0.260 0.000 2.184 1579 Y HA -0.073 4.477 4.550 0.000 0.000 0.290 1579 Y C 2.424 178.107 175.900 -0.360 0.000 1.129 1579 Y CA 1.349 59.309 58.100 -0.233 0.000 1.144 1579 Y CB -0.492 37.823 38.460 -0.241 0.000 0.995 1579 Y HN 0.085 nan 8.280 nan 0.000 0.513 1580 Q N 0.479 119.883 119.800 -0.659 0.000 2.084 1580 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 1580 Q C 2.571 178.285 176.000 -0.476 0.000 0.978 1580 Q CA 1.448 56.820 55.803 -0.717 0.000 0.844 1580 Q CB -0.980 27.376 28.738 -0.636 0.000 0.898 1580 Q HN 0.614 nan 8.270 nan 0.000 0.426 1581 A N 1.446 124.058 122.820 -0.347 0.000 1.873 1581 A HA -0.281 4.039 4.320 0.000 0.000 0.218 1581 A C 2.182 179.615 177.584 -0.251 0.000 1.193 1581 A CA 2.255 54.141 52.037 -0.252 0.000 0.629 1581 A CB -0.524 18.351 19.000 -0.208 0.000 0.826 1581 A HN 0.258 nan 8.150 nan 0.000 0.447 1582 K N 0.073 120.313 120.400 -0.267 0.000 2.074 1582 K HA -0.196 4.124 4.320 0.000 0.000 0.209 1582 K C 2.086 178.523 176.600 -0.272 0.000 1.048 1582 K CA 2.241 58.397 56.287 -0.218 0.000 0.926 1582 K CB -0.245 32.166 32.500 -0.148 0.000 0.713 1582 K HN 0.535 nan 8.250 nan 0.000 0.444 1583 K N 0.384 120.524 120.400 -0.434 0.000 2.025 1583 K HA -0.137 4.183 4.320 0.000 0.000 0.207 1583 K C 1.822 178.262 176.600 -0.267 0.000 1.049 1583 K CA 1.525 57.568 56.287 -0.407 0.000 0.933 1583 K CB -0.028 32.115 32.500 -0.595 0.000 0.714 1583 K HN 0.036 nan 8.250 nan 0.000 0.438 1584 K N -0.053 120.194 120.400 -0.255 0.000 2.063 1584 K HA -0.141 4.179 4.320 0.000 0.000 0.208 1584 K C 2.149 178.664 176.600 -0.141 0.000 1.048 1584 K CA 2.037 58.217 56.287 -0.179 0.000 0.928 1584 K CB -0.258 32.143 32.500 -0.165 0.000 0.713 1584 K HN 0.436 nan 8.250 nan 0.000 0.442 1585 T N -1.209 113.259 114.554 -0.143 0.000 3.055 1585 T HA -0.030 4.320 4.350 0.000 0.000 0.265 1585 T C 1.784 176.422 174.700 -0.103 0.000 1.111 1585 T CA 0.573 62.605 62.100 -0.112 0.000 1.118 1585 T CB 0.069 68.872 68.868 -0.108 0.000 0.909 1585 T HN 0.087 nan 8.240 nan 0.000 0.501 1586 M N 0.739 120.269 119.600 -0.117 0.000 2.287 1586 M HA 0.036 4.516 4.480 0.000 0.000 0.266 1586 M C 1.257 177.503 176.300 -0.089 0.000 1.079 1586 M CA 1.256 56.499 55.300 -0.095 0.000 1.146 1586 M CB -0.017 32.524 32.600 -0.097 0.000 1.374 1586 M HN 0.071 nan 8.290 nan 0.000 0.435 1587 D N 0.727 121.064 120.400 -0.105 0.000 2.311 1587 D HA -0.102 4.539 4.640 0.000 0.000 0.212 1587 D C 1.661 177.917 176.300 -0.074 0.000 0.972 1587 D CA 1.267 55.213 54.000 -0.090 0.000 0.887 1587 D CB 0.010 40.748 40.800 -0.103 0.000 0.915 1587 D HN 0.438 nan 8.370 nan 0.000 0.497 1588 A N 0.186 122.961 122.820 -0.076 0.000 1.943 1588 A HA -0.055 4.265 4.320 0.000 0.000 0.213 1588 A C 2.062 179.611 177.584 -0.059 0.000 1.181 1588 A CA 0.835 52.833 52.037 -0.064 0.000 0.653 1588 A CB -0.096 18.864 19.000 -0.066 0.000 0.833 1588 A HN 0.079 nan 8.150 nan 0.000 0.451 1589 K N -0.282 120.080 120.400 -0.063 0.000 2.076 1589 K HA -0.042 4.278 4.320 0.000 0.000 0.204 1589 K C -0.055 176.512 176.600 -0.056 0.000 1.051 1589 K CA 1.083 57.335 56.287 -0.060 0.000 0.949 1589 K CB -0.021 32.441 32.500 -0.063 0.000 0.726 1589 K HN 0.336 nan 8.250 nan 0.000 0.443 1590 N N 1.107 119.774 118.700 -0.054 0.000 2.558 1590 N HA 0.101 4.841 4.740 0.000 0.000 0.281 1590 N C 0.417 175.900 175.510 -0.045 0.000 1.219 1590 N CA 0.586 53.606 53.050 -0.049 0.000 0.942 1590 N CB 0.519 38.980 38.487 -0.043 0.000 1.241 1590 N HN 0.395 nan 8.380 nan 0.000 0.511 1591 G N 2.448 111.222 108.800 -0.044 0.000 2.684 1591 G HA2 -0.435 3.525 3.960 0.000 0.000 0.342 1591 G HA3 -0.435 3.525 3.960 0.000 0.000 0.342 1591 G C 0.852 175.731 174.900 -0.035 0.000 1.316 1591 G CA 1.188 46.265 45.100 -0.038 0.000 0.994 1591 G HN 0.504 nan 8.290 nan 0.000 0.541 1592 Q N 0.260 120.042 119.800 -0.029 0.000 2.500 1592 Q HA 0.235 4.575 4.340 0.000 0.000 0.213 1592 Q C 1.450 177.435 176.000 -0.024 0.000 0.974 1592 Q CA 1.223 57.011 55.803 -0.024 0.000 0.918 1592 Q CB -0.590 28.137 28.738 -0.019 0.000 0.980 1592 Q HN 0.527 nan 8.270 nan 0.000 0.505 1593 T N 2.245 116.781 114.554 -0.030 0.000 2.939 1593 T HA 0.032 4.382 4.350 0.000 0.000 0.319 1593 T C 0.291 174.977 174.700 -0.024 0.000 1.082 1593 T CA 0.167 62.250 62.100 -0.028 0.000 1.133 1593 T CB 0.282 69.130 68.868 -0.033 0.000 1.019 1593 T HN 0.176 nan 8.240 nan 0.000 0.548 1594 M N 4.251 123.843 119.600 -0.013 0.000 2.435 1594 M HA 0.217 4.697 4.480 0.000 0.000 0.344 1594 M C 1.004 177.292 176.300 -0.021 0.000 1.329 1594 M CA -0.599 54.692 55.300 -0.015 0.000 1.320 1594 M CB 0.006 32.606 32.600 -0.001 0.000 1.309 1594 M HN 0.466 nan 8.290 nan 0.000 0.451 1595 N N 1.317 119.993 118.700 -0.040 0.000 2.244 1595 N HA -0.073 4.667 4.740 0.000 0.000 0.183 1595 N C 0.385 175.849 175.510 -0.076 0.000 1.016 1595 N CA 0.767 53.788 53.050 -0.048 0.000 0.866 1595 N CB 0.417 38.864 38.487 -0.067 0.000 0.980 1595 N HN 0.617 nan 8.380 nan 0.000 0.430 1596 E N 0.901 121.054 120.200 -0.078 0.000 2.249 1596 E HA 0.233 4.584 4.350 0.000 0.000 0.280 1596 E C -0.624 175.897 176.600 -0.131 0.000 1.016 1596 E CA -0.157 56.190 56.400 -0.088 0.000 0.830 1596 E CB 0.834 30.508 29.700 -0.044 0.000 1.081 1596 E HN -0.003 nan 8.360 nan 0.000 0.395 1597 K N 2.664 122.938 120.400 -0.211 0.000 2.443 1597 K HA 0.287 4.607 4.320 0.000 0.000 0.251 1597 K C -1.064 175.369 176.600 -0.279 0.000 0.972 1597 K CA -0.825 55.317 56.287 -0.242 0.000 0.833 1597 K CB 2.046 34.324 32.500 -0.370 0.000 1.317 1597 K HN 0.396 nan 8.250 nan 0.000 0.441 1598 Q N 2.174 121.817 119.800 -0.263 0.000 2.400 1598 Q HA 0.399 4.739 4.340 0.000 0.000 0.255 1598 Q C -0.937 174.839 176.000 -0.374 0.000 1.008 1598 Q CA -0.248 55.286 55.803 -0.450 0.000 0.841 1598 Q CB 0.897 29.274 28.738 -0.602 0.000 1.220 1598 Q HN 0.283 nan 8.270 nan 0.000 0.474 1599 L N 1.516 122.527 121.223 -0.354 0.000 2.313 1599 L HA 0.616 4.957 4.340 0.000 0.000 0.268 1599 L C -0.590 176.285 176.870 0.009 0.000 1.010 1599 L CA -1.029 53.747 54.840 -0.106 0.000 0.814 1599 L CB 1.024 43.052 42.059 -0.051 0.000 1.304 1599 L HN 0.419 nan 8.230 nan 0.000 0.441 1600 F N -0.613 119.557 119.950 0.366 0.000 2.397 1600 F HA 0.438 4.965 4.527 0.000 0.000 0.331 1600 F C 0.008 176.064 175.800 0.427 0.000 1.090 1600 F CA -0.268 57.980 58.000 0.414 0.000 1.065 1600 F CB 1.139 40.310 39.000 0.286 0.000 1.184 1600 F HN 0.373 nan 8.300 nan 0.000 0.499 1601 H N 0.327 119.726 119.070 0.548 0.000 2.877 1601 H HA 0.601 5.157 4.556 0.000 0.000 0.347 1601 H C -0.685 174.881 175.328 0.397 0.000 1.042 1601 H CA -0.666 55.598 56.048 0.359 0.000 1.276 1601 H CB 1.500 31.415 29.762 0.256 0.000 1.681 1601 H HN 0.753 nan 8.280 nan 0.000 0.521 1602 G N 3.188 111.868 108.800 -0.199 0.000 2.417 1602 G HA2 0.523 4.483 3.960 0.000 0.000 0.320 1602 G HA3 0.523 4.483 3.960 0.000 0.000 0.320 1602 G C -0.699 174.182 174.900 -0.030 0.000 1.204 1602 G CA -0.145 44.982 45.100 0.044 0.000 0.923 1602 G HN 0.760 nan 8.290 nan 0.000 0.466 1603 T N -0.682 113.999 114.554 0.212 0.000 2.742 1603 T HA 0.664 5.014 4.350 0.000 0.000 0.282 1603 T C -0.436 174.396 174.700 0.220 0.000 1.025 1603 T CA -0.800 61.438 62.100 0.229 0.000 1.020 1603 T CB 1.538 70.615 68.868 0.349 0.000 1.317 1603 T HN 0.556 nan 8.240 nan 0.000 0.538 1604 D N -0.236 120.263 120.400 0.164 0.000 2.344 1604 D HA 0.512 5.152 4.640 0.000 0.000 0.244 1604 D C 1.504 177.810 176.300 0.010 0.000 1.134 1604 D CA -0.320 53.760 54.000 0.133 0.000 0.930 1604 D CB 0.575 41.421 40.800 0.077 0.000 1.175 1604 D HN 0.676 nan 8.370 nan 0.000 0.437 1605 A N 1.496 124.252 122.820 -0.105 0.000 1.940 1605 A HA -0.041 4.279 4.320 0.000 0.000 0.219 1605 A C 2.136 179.604 177.584 -0.192 0.000 1.176 1605 A CA 1.885 53.629 52.037 -0.487 0.000 0.631 1605 A CB -1.553 17.302 19.000 -0.242 0.000 0.814 1605 A HN 0.728 nan 8.150 nan 0.000 0.446 1606 G N -0.984 107.779 108.800 -0.062 0.000 2.448 1606 G HA2 -0.098 3.862 3.960 0.000 0.000 0.219 1606 G HA3 -0.098 3.862 3.960 0.000 0.000 0.219 1606 G C 1.681 176.582 174.900 0.002 0.000 1.127 1606 G CA 1.265 46.353 45.100 -0.020 0.000 0.766 1606 G HN 0.520 nan 8.290 nan 0.000 0.552 1607 S N -0.174 115.538 115.700 0.020 0.000 2.436 1607 S HA -0.008 4.463 4.470 0.000 0.000 0.228 1607 S C 2.425 177.086 174.600 0.101 0.000 1.014 1607 S CA 0.533 58.774 58.200 0.069 0.000 0.950 1607 S CB 0.048 63.320 63.200 0.120 0.000 0.784 1607 S HN 0.179 nan 8.310 nan 0.000 0.504 1608 V N 3.110 123.065 119.914 0.067 0.000 2.231 1608 V HA -0.191 3.929 4.120 0.000 0.000 0.250 1608 V C -0.608 175.519 176.094 0.054 0.000 1.058 1608 V CA 2.126 64.493 62.300 0.111 0.000 1.022 1608 V CB -1.675 30.119 31.823 -0.048 0.000 0.640 1608 V HN 0.330 nan 8.190 nan 0.000 0.445 1609 P HA -0.200 nan 4.420 nan 0.000 0.215 1609 P C 1.601 178.883 177.300 -0.029 0.000 1.157 1609 P CA 1.954 65.079 63.100 0.041 0.000 0.874 1609 P CB -0.139 31.614 31.700 0.090 0.000 0.790 1610 H N -0.525 118.500 119.070 -0.075 0.000 2.319 1610 H HA -0.134 4.423 4.556 0.000 0.000 0.297 1610 H C 1.667 176.848 175.328 -0.244 0.000 1.097 1610 H CA 1.767 57.746 56.048 -0.115 0.000 1.285 1610 H CB -0.801 28.913 29.762 -0.079 0.000 1.368 1610 H HN -0.179 nan 8.280 nan 0.000 0.495 1611 V N 0.752 120.521 119.914 -0.241 0.000 2.358 1611 V HA -0.271 3.849 4.120 0.000 0.000 0.246 1611 V C 1.859 177.538 176.094 -0.692 0.000 1.047 1611 V CA 2.235 64.195 62.300 -0.566 0.000 1.035 1611 V CB -0.557 30.875 31.823 -0.652 0.000 0.658 1611 V HN 0.606 nan 8.190 nan 0.000 0.452 1612 N N 0.085 118.422 118.700 -0.605 0.000 2.120 1612 N HA -0.238 4.502 4.740 0.000 0.000 0.188 1612 N C 1.990 176.871 175.510 -1.049 0.000 1.024 1612 N CA 1.361 53.878 53.050 -0.889 0.000 0.852 1612 N CB -0.215 37.590 38.487 -1.138 0.000 1.003 1612 N HN 0.349 nan 8.380 nan 0.000 0.424 1613 R N 1.343 121.322 120.500 -0.868 0.000 2.061 1613 R HA 0.044 4.384 4.340 0.000 0.000 0.230 1613 R C 1.457 177.547 176.300 -0.350 0.000 1.140 1613 R CA 1.633 57.487 56.100 -0.411 0.000 0.940 1613 R CB -0.095 30.120 30.300 -0.141 0.000 0.839 1613 R HN 0.211 nan 8.270 nan 0.000 0.429 1614 N N -0.913 117.482 118.700 -0.508 0.000 2.414 1614 N HA 0.103 4.843 4.740 0.000 0.000 0.177 1614 N C 0.018 175.257 175.510 -0.450 0.000 1.062 1614 N CA 1.007 53.768 53.050 -0.482 0.000 0.890 1614 N CB 0.558 38.587 38.487 -0.763 0.000 1.070 1614 N HN 0.435 nan 8.380 nan 0.000 0.454 1615 G N 1.974 110.395 108.800 -0.632 0.000 2.370 1615 G HA2 -0.265 3.695 3.960 0.000 0.000 0.295 1615 G HA3 -0.265 3.695 3.960 0.000 0.000 0.295 1615 G C -0.414 174.127 174.900 -0.599 0.000 1.045 1615 G CA 0.026 44.640 45.100 -0.810 0.000 1.199 1615 G HN 0.261 nan 8.290 nan 0.000 0.513 1616 F N -2.630 117.224 119.950 -0.160 0.000 2.781 1616 F HA -0.176 4.351 4.527 0.000 0.000 0.350 1616 F C 0.602 176.359 175.800 -0.073 0.000 1.048 1616 F CA 0.048 57.987 58.000 -0.103 0.000 1.134 1616 F CB -2.254 36.683 39.000 -0.105 0.000 1.440 1616 F HN 0.491 nan 8.300 nan 0.000 0.799 1617 N N 0.301 119.049 118.700 0.079 0.000 2.483 1617 N HA 0.527 5.267 4.740 0.000 0.000 0.269 1617 N C 0.784 176.341 175.510 0.078 0.000 1.209 1617 N CA -0.581 52.494 53.050 0.043 0.000 0.969 1617 N CB 0.697 39.220 38.487 0.059 0.000 1.173 1617 N HN 0.222 nan 8.380 nan 0.000 0.475 1627 A N 1.671 124.591 122.820 0.165 0.000 2.119 1627 A HA 0.291 4.611 4.320 0.000 0.000 0.216 1627 A C 1.200 178.658 177.584 -0.211 0.000 1.152 1627 A CA 1.608 53.610 52.037 -0.058 0.000 0.708 1627 A CB -0.278 18.568 19.000 -0.256 0.000 0.805 1627 A HN 1.091 nan 8.150 nan 0.000 0.460 1628 Y N -1.391 119.083 120.300 0.290 0.000 2.500 1628 Y HA 0.464 5.014 4.550 0.000 0.000 0.246 1628 Y C 1.196 177.216 175.900 0.201 0.000 1.146 1628 Y CA 0.104 58.312 58.100 0.180 0.000 1.230 1628 Y CB 0.683 39.188 38.460 0.074 0.000 1.214 1628 Y HN 0.427 nan 8.280 nan 0.000 0.526 1629 G N 0.790 109.834 108.800 0.407 0.000 2.346 1629 G HA2 0.048 4.008 3.960 0.000 0.000 0.294 1629 G HA3 0.048 4.008 3.960 0.000 0.000 0.294 1629 G C -1.511 173.624 174.900 0.392 0.000 1.294 1629 G CA -1.307 44.023 45.100 0.383 0.000 0.962 1629 G HN 0.021 nan 8.290 nan 0.000 0.508 1630 K N 0.683 121.309 120.400 0.377 0.000 2.432 1630 K HA 0.596 4.916 4.320 0.000 0.000 0.226 1630 K C 0.467 177.191 176.600 0.207 0.000 1.057 1630 K CA -0.003 56.445 56.287 0.269 0.000 1.034 1630 K CB 1.250 33.869 32.500 0.199 0.000 1.561 1630 K HN 1.010 nan 8.250 nan 0.000 0.492 1631 G N 0.262 109.065 108.800 0.006 0.000 2.976 1631 G HA2 0.304 4.264 3.960 0.000 0.000 0.276 1631 G HA3 0.304 4.264 3.960 0.000 0.000 0.276 1631 G C -1.064 173.734 174.900 -0.171 0.000 1.207 1631 G CA -0.435 44.508 45.100 -0.262 0.000 0.803 1631 G HN 0.167 nan 8.290 nan 0.000 0.572 1632 T N 0.694 115.051 114.554 -0.328 0.000 2.799 1632 T HA 0.465 4.815 4.350 0.000 0.000 0.286 1632 T C -1.176 173.182 174.700 -0.570 0.000 0.973 1632 T CA 0.180 62.033 62.100 -0.412 0.000 1.035 1632 T CB 0.862 69.296 68.868 -0.723 0.000 0.932 1632 T HN 0.257 nan 8.240 nan 0.000 0.469 1633 Y N 2.284 122.239 120.300 -0.575 0.000 2.350 1633 Y HA 0.456 5.006 4.550 0.000 0.000 0.340 1633 Y C -0.204 175.345 175.900 -0.586 0.000 1.006 1633 Y CA -0.900 56.928 58.100 -0.453 0.000 1.166 1633 Y CB 0.549 38.841 38.460 -0.280 0.000 1.168 1633 Y HN 0.536 nan 8.280 nan 0.000 0.502 1634 F N 1.977 121.924 119.950 -0.005 0.000 2.469 1634 F HA 0.698 5.225 4.527 0.000 0.000 0.332 1634 F C 0.138 175.956 175.800 0.031 0.000 1.103 1634 F CA -1.064 56.959 58.000 0.038 0.000 0.979 1634 F CB 1.420 40.394 39.000 -0.043 0.000 1.137 1634 F HN 0.431 nan 8.300 nan 0.000 0.463 1635 A N 2.068 125.034 122.820 0.244 0.000 2.301 1635 A HA 0.569 4.889 4.320 0.000 0.000 0.312 1635 A C 0.645 178.331 177.584 0.170 0.000 1.182 1635 A CA -0.530 51.554 52.037 0.078 0.000 0.826 1635 A CB 0.963 20.008 19.000 0.074 0.000 1.134 1635 A HN 0.716 nan 8.150 nan 0.000 0.501 1636 V N 2.094 122.021 119.914 0.021 0.000 2.515 1636 V HA -0.090 4.031 4.120 0.000 0.000 0.250 1636 V C 0.618 176.831 176.094 0.198 0.000 1.058 1636 V CA 1.468 63.833 62.300 0.109 0.000 1.064 1636 V CB -0.684 31.150 31.823 0.019 0.000 0.675 1636 V HN 0.779 nan 8.190 nan 0.000 0.461 1637 N N -0.977 117.780 118.700 0.095 0.000 2.321 1637 N HA 0.477 5.217 4.740 0.000 0.000 0.299 1637 N C 0.833 176.325 175.510 -0.029 0.000 1.048 1637 N CA 0.390 53.493 53.050 0.089 0.000 0.836 1637 N CB 1.888 40.392 38.487 0.029 0.000 1.269 1637 N HN 0.083 nan 8.380 nan 0.000 0.486 1638 A N 2.291 124.821 122.820 -0.484 0.000 2.032 1638 A HA -0.270 4.050 4.320 0.000 0.000 0.221 1638 A C 1.676 178.975 177.584 -0.476 0.000 1.165 1638 A CA 2.015 53.424 52.037 -1.046 0.000 0.645 1638 A CB -0.557 17.500 19.000 -1.571 0.000 0.807 1638 A HN 0.818 nan 8.150 nan 0.000 0.453 1639 N N -1.643 116.910 118.700 -0.246 0.000 2.270 1639 N HA -0.145 4.595 4.740 0.000 0.000 0.181 1639 N C 1.448 177.007 175.510 0.083 0.000 1.016 1639 N CA 1.595 54.597 53.050 -0.080 0.000 0.870 1639 N CB -0.899 37.597 38.487 0.014 0.000 0.979 1639 N HN 0.577 nan 8.380 nan 0.000 0.431 1640 Y N 1.127 121.409 120.300 -0.030 0.000 2.151 1640 Y HA -0.167 4.383 4.550 0.000 0.000 0.284 1640 Y C 2.404 178.333 175.900 0.049 0.000 1.166 1640 Y CA 1.675 59.789 58.100 0.024 0.000 1.163 1640 Y CB -0.036 38.418 38.460 -0.009 0.000 0.974 1640 Y HN 0.100 nan 8.280 nan 0.000 0.511 1641 S N -0.602 115.201 115.700 0.171 0.000 2.428 1641 S HA -0.114 4.356 4.470 0.000 0.000 0.230 1641 S C 2.077 176.796 174.600 0.197 0.000 1.014 1641 S CA 0.695 58.974 58.200 0.131 0.000 0.957 1641 S CB -0.337 62.949 63.200 0.144 0.000 0.784 1641 S HN 0.500 nan 8.310 nan 0.000 0.499 1642 A N 1.818 124.702 122.820 0.107 0.000 2.168 1642 A HA 0.042 4.362 4.320 0.000 0.000 0.215 1642 A C 0.702 178.400 177.584 0.189 0.000 1.152 1642 A CA 0.193 52.294 52.037 0.107 0.000 0.716 1642 A CB -0.355 18.543 19.000 -0.171 0.000 0.794 1642 A HN 0.357 nan 8.150 nan 0.000 0.465 1643 N N 1.353 120.179 118.700 0.210 0.000 2.356 1643 N HA 0.057 4.797 4.740 0.000 0.000 0.252 1643 N C -0.294 175.225 175.510 0.016 0.000 1.241 1643 N CA 0.465 53.575 53.050 0.100 0.000 0.861 1643 N CB 0.545 39.050 38.487 0.031 0.000 1.075 1643 N HN 0.234 nan 8.380 nan 0.000 0.461 1644 D N -0.877 119.496 120.400 -0.045 0.000 2.349 1644 D HA -0.065 4.575 4.640 0.000 0.000 0.224 1644 D C 1.541 177.755 176.300 -0.144 0.000 1.029 1644 D CA 0.571 54.542 54.000 -0.049 0.000 0.879 1644 D CB -0.100 40.687 40.800 -0.022 0.000 0.906 1644 D HN 0.628 nan 8.370 nan 0.000 0.528 1645 T N -2.668 111.681 114.554 -0.342 0.000 3.043 1645 T HA -0.093 4.257 4.350 0.000 0.000 0.263 1645 T C 1.314 175.764 174.700 -0.415 0.000 1.094 1645 T CA 0.699 62.526 62.100 -0.455 0.000 1.127 1645 T CB -0.164 68.286 68.868 -0.697 0.000 0.905 1645 T HN 0.096 nan 8.240 nan 0.000 0.490 1646 Y N 2.426 122.714 120.300 -0.021 0.000 2.453 1646 Y HA 0.360 4.910 4.550 0.000 0.000 0.273 1646 Y C 2.075 177.975 175.900 -0.000 0.000 1.130 1646 Y CA -0.135 57.945 58.100 -0.034 0.000 1.271 1646 Y CB -0.451 37.972 38.460 -0.063 0.000 1.253 1646 Y HN 0.192 nan 8.280 nan 0.000 0.512 1647 S N 2.756 118.574 115.700 0.196 0.000 4.183 1647 S HA 0.227 4.697 4.470 0.000 0.000 0.195 1647 S C 0.107 174.734 174.600 0.045 0.000 1.421 1647 S CA -0.648 57.630 58.200 0.130 0.000 0.920 1647 S CB -0.702 62.585 63.200 0.144 0.000 1.525 1647 S HN 0.162 nan 8.310 nan 0.000 0.447 1648 R N 2.026 122.556 120.500 0.050 0.000 2.538 1648 R HA 0.014 4.354 4.340 0.000 0.000 0.273 1648 R C -2.573 173.719 176.300 -0.013 0.000 0.967 1648 R CA -0.473 55.637 56.100 0.017 0.000 1.101 1648 R CB -0.158 30.164 30.300 0.037 0.000 0.908 1648 R HN 0.329 nan 8.270 nan 0.000 0.411 1649 P HA 0.063 nan 4.420 nan 0.000 0.285 1649 P C -0.946 176.340 177.300 -0.023 0.000 1.259 1649 P CA -0.456 62.595 63.100 -0.082 0.000 0.794 1649 P CB 0.859 32.521 31.700 -0.062 0.000 0.940 1650 D N 1.934 122.326 120.400 -0.013 0.000 2.478 1650 D HA 0.142 4.782 4.640 0.000 0.000 0.274 1650 D C 1.207 177.507 176.300 -0.001 0.000 1.234 1650 D CA -0.635 53.379 54.000 0.023 0.000 1.069 1650 D CB 0.071 40.913 40.800 0.070 0.000 1.113 1650 D HN 0.229 nan 8.370 nan 0.000 0.571 1651 A N -0.027 122.798 122.820 0.007 0.000 1.986 1651 A HA -0.250 4.070 4.320 0.000 0.000 0.220 1651 A C 1.704 179.285 177.584 -0.004 0.000 1.171 1651 A CA 1.477 53.515 52.037 0.002 0.000 0.640 1651 A CB -0.791 18.212 19.000 0.006 0.000 0.811 1651 A HN 0.576 nan 8.150 nan 0.000 0.451 1652 N N -0.827 117.869 118.700 -0.007 0.000 2.515 1652 N HA 0.064 4.804 4.740 0.000 0.000 0.185 1652 N C 1.276 176.768 175.510 -0.030 0.000 1.109 1652 N CA 1.081 54.123 53.050 -0.014 0.000 0.903 1652 N CB -0.057 38.423 38.487 -0.011 0.000 0.969 1652 N HN 0.676 nan 8.380 nan 0.000 0.450 1653 G N 0.541 109.316 108.800 -0.042 0.000 2.166 1653 G HA2 -0.345 3.615 3.960 0.000 0.000 0.260 1653 G HA3 -0.345 3.615 3.960 0.000 0.000 0.260 1653 G C 0.152 174.977 174.900 -0.125 0.000 0.986 1653 G CA 0.257 45.322 45.100 -0.058 0.000 0.683 1653 G HN 0.284 nan 8.290 nan 0.000 0.527 1654 R N -0.347 120.056 120.500 -0.163 0.000 2.438 1654 R HA 0.633 4.973 4.340 0.000 0.000 0.287 1654 R C 0.572 176.499 176.300 -0.622 0.000 1.077 1654 R CA 0.131 56.050 56.100 -0.302 0.000 1.034 1654 R CB 1.058 31.246 30.300 -0.186 0.000 0.993 1654 R HN 0.583 nan 8.270 nan 0.000 0.459 1655 K N 1.145 120.965 120.400 -0.966 0.000 2.350 1655 K HA 0.529 4.849 4.320 0.000 0.000 0.241 1655 K C -0.762 174.968 176.600 -1.449 0.000 0.994 1655 K CA -0.984 54.510 56.287 -1.322 0.000 0.839 1655 K CB 1.777 33.480 32.500 -1.328 0.000 1.244 1655 K HN 0.698 nan 8.250 nan 0.000 0.443 1656 H N 0.060 118.886 119.070 -0.406 0.000 2.689 1656 H HA 0.435 4.991 4.556 0.000 0.000 0.346 1656 H C -1.251 174.118 175.328 0.070 0.000 1.037 1656 H CA -0.895 55.052 56.048 -0.169 0.000 1.234 1656 H CB 1.535 31.209 29.762 -0.148 0.000 1.572 1656 H HN 0.099 nan 8.280 nan 0.000 0.524 1657 V N 3.984 124.059 119.914 0.268 0.000 2.569 1657 V HA 0.139 4.259 4.120 0.000 0.000 0.301 1657 V C -0.877 175.379 176.094 0.269 0.000 1.044 1657 V CA -0.816 61.688 62.300 0.339 0.000 0.874 1657 V CB 1.527 33.607 31.823 0.429 0.000 1.002 1657 V HN 0.599 nan 8.190 nan 0.000 0.424 1658 Y N 3.670 124.228 120.300 0.430 0.000 2.346 1658 Y HA 0.360 4.910 4.550 0.000 0.000 0.330 1658 Y C -0.180 176.009 175.900 0.482 0.000 1.178 1658 Y CA 0.061 58.401 58.100 0.400 0.000 1.331 1658 Y CB 0.663 39.360 38.460 0.395 0.000 1.253 1658 Y HN 0.621 nan 8.280 nan 0.000 0.529 1659 Y N 3.439 123.965 120.300 0.377 0.000 2.417 1659 Y HA 0.559 5.109 4.550 0.000 0.000 0.336 1659 Y C -1.024 174.950 175.900 0.124 0.000 0.961 1659 Y CA -1.500 56.668 58.100 0.114 0.000 1.215 1659 Y CB 0.162 38.663 38.460 0.069 0.000 1.120 1659 Y HN 0.333 nan 8.280 nan 0.000 0.499 1660 V N 6.634 126.449 119.914 -0.164 0.000 2.667 1660 V HA 0.539 4.659 4.120 0.000 0.000 0.308 1660 V C -0.253 175.613 176.094 -0.380 0.000 1.048 1660 V CA -1.224 60.972 62.300 -0.173 0.000 0.928 1660 V CB 1.987 33.791 31.823 -0.032 0.000 1.004 1660 V HN 0.550 nan 8.190 nan 0.000 0.444 1661 R N 2.064 122.371 120.500 -0.322 0.000 2.202 1661 R HA 0.598 4.939 4.340 0.000 0.000 0.334 1661 R C -1.251 174.811 176.300 -0.395 0.000 1.036 1661 R CA -0.284 55.621 56.100 -0.325 0.000 0.878 1661 R CB 1.326 31.480 30.300 -0.245 0.000 1.067 1661 R HN 0.539 nan 8.270 nan 0.000 0.457 1662 V N 5.325 125.000 119.914 -0.397 0.000 2.448 1662 V HA 0.253 4.373 4.120 0.000 0.000 0.295 1662 V C 0.370 176.319 176.094 -0.240 0.000 1.025 1662 V CA -0.818 61.209 62.300 -0.456 0.000 0.859 1662 V CB 1.967 33.297 31.823 -0.821 0.000 0.988 1662 V HN 0.676 nan 8.190 nan 0.000 0.431 1663 L N 4.838 126.010 121.223 -0.085 0.000 2.384 1663 L HA 0.116 4.457 4.340 0.000 0.000 0.258 1663 L C 1.998 178.817 176.870 -0.084 0.000 1.266 1663 L CA 0.049 54.861 54.840 -0.047 0.000 1.162 1663 L CB 0.279 42.348 42.059 0.017 0.000 1.375 1663 L HN 1.017 nan 8.230 nan 0.000 0.420 1664 T N -1.157 113.285 114.554 -0.188 0.000 2.708 1664 T HA -0.047 4.304 4.350 0.000 0.000 0.266 1664 T C 1.442 176.190 174.700 0.080 0.000 1.037 1664 T CA 0.737 62.735 62.100 -0.171 0.000 1.146 1664 T CB -0.147 68.388 68.868 -0.555 0.000 0.865 1664 T HN 0.690 nan 8.240 nan 0.000 0.435 1665 G N 1.906 110.740 108.800 0.057 0.000 2.574 1665 G HA2 -0.261 3.699 3.960 0.000 0.000 0.286 1665 G HA3 -0.261 3.699 3.960 0.000 0.000 0.286 1665 G C -0.144 174.843 174.900 0.144 0.000 1.212 1665 G CA 0.094 45.242 45.100 0.079 0.000 0.979 1665 G HN 0.830 nan 8.290 nan 0.000 0.557 1666 I N 2.119 122.763 120.570 0.122 0.000 2.325 1666 I HA 0.549 4.719 4.170 0.000 0.000 0.291 1666 I C 0.269 176.563 176.117 0.296 0.000 1.019 1666 I CA -0.509 60.847 61.300 0.094 0.000 1.302 1666 I CB 0.596 38.629 38.000 0.055 0.000 1.401 1666 I HN 0.591 nan 8.210 nan 0.000 0.485 1667 Y N 3.602 124.018 120.300 0.194 0.000 2.602 1667 Y HA 0.875 5.426 4.550 0.000 0.000 0.342 1667 Y C -0.279 175.520 175.900 -0.169 0.000 1.029 1667 Y CA -1.130 57.026 58.100 0.094 0.000 1.080 1667 Y CB 1.559 40.123 38.460 0.173 0.000 1.284 1667 Y HN 0.415 nan 8.280 nan 0.000 0.485 1668 T N -1.380 113.085 114.554 -0.148 0.000 2.787 1668 T HA 0.378 4.728 4.350 0.000 0.000 0.297 1668 T C -1.770 172.799 174.700 -0.218 0.000 1.221 1668 T CA -0.840 61.001 62.100 -0.431 0.000 1.006 1668 T CB 0.607 68.891 68.868 -0.973 0.000 1.328 1668 T HN 0.852 nan 8.240 nan 0.000 0.509 1669 H N -0.037 118.976 119.070 -0.095 0.000 2.929 1669 H HA 0.470 5.026 4.556 0.000 0.000 0.317 1669 H C 0.897 176.223 175.328 -0.003 0.000 1.031 1669 H CA -0.119 55.919 56.048 -0.016 0.000 1.466 1669 H CB 0.659 30.433 29.762 0.019 0.000 1.482 1669 H HN 0.723 nan 8.280 nan 0.000 0.561 1670 G N 2.421 111.351 108.800 0.216 0.000 2.434 1670 G HA2 0.272 4.232 3.960 0.000 0.000 0.330 1670 G HA3 0.272 4.232 3.960 0.000 0.000 0.330 1670 G C -0.668 174.347 174.900 0.191 0.000 1.155 1670 G CA -0.855 44.358 45.100 0.189 0.000 0.917 1670 G HN 0.812 nan 8.290 nan 0.000 0.493 1671 N N -1.270 117.473 118.700 0.072 0.000 2.509 1671 N HA 0.135 4.875 4.740 0.000 0.000 0.280 1671 N C 0.686 176.160 175.510 -0.059 0.000 1.306 1671 N CA -0.610 52.397 53.050 -0.073 0.000 0.782 1671 N CB 1.157 39.520 38.487 -0.206 0.000 1.493 1671 N HN 0.653 nan 8.380 nan 0.000 0.498 1672 H N -1.355 117.735 119.070 0.032 0.000 2.489 1672 H HA -0.040 4.516 4.556 0.000 0.000 0.295 1672 H C 0.985 176.354 175.328 0.070 0.000 1.082 1672 H CA 1.468 57.553 56.048 0.061 0.000 1.295 1672 H CB -0.455 29.318 29.762 0.019 0.000 1.380 1672 H HN 0.551 nan 8.280 nan 0.000 0.548 1673 S N 0.621 116.278 115.700 -0.073 0.000 2.767 1673 S HA 0.210 4.680 4.470 0.000 0.000 0.253 1673 S C -0.082 174.523 174.600 0.008 0.000 1.082 1673 S CA -0.706 57.517 58.200 0.037 0.000 1.148 1673 S CB -0.913 62.257 63.200 -0.050 0.000 0.808 1673 S HN 0.351 nan 8.310 nan 0.000 0.466 1674 L N 1.388 122.637 121.223 0.043 0.000 2.318 1674 L HA 0.527 4.868 4.340 0.000 0.000 0.277 1674 L C 0.668 177.534 176.870 -0.006 0.000 1.008 1674 L CA -0.434 54.381 54.840 -0.041 0.000 0.846 1674 L CB 1.320 43.340 42.059 -0.064 0.000 1.220 1674 L HN 0.258 nan 8.230 nan 0.000 0.423 1675 I N 2.628 123.153 120.570 -0.077 0.000 2.852 1675 I HA -0.008 4.162 4.170 0.000 0.000 0.264 1675 I C 0.577 176.561 176.117 -0.221 0.000 1.179 1675 I CA 0.551 61.835 61.300 -0.028 0.000 1.480 1675 I CB 0.588 38.585 38.000 -0.004 0.000 1.111 1675 I HN 0.436 nan 8.210 nan 0.000 0.441 1676 V N -3.902 115.711 119.914 -0.501 0.000 3.182 1676 V HA 0.595 4.715 4.120 0.000 0.000 0.308 1676 V C -2.932 172.594 176.094 -0.946 0.000 1.240 1676 V CA -2.402 59.448 62.300 -0.749 0.000 1.063 1676 V CB 0.975 32.651 31.823 -0.245 0.000 1.076 1676 V HN -0.237 nan 8.190 nan 0.000 0.446 1677 P HA 0.441 nan 4.420 nan 0.000 0.275 1677 P C -2.790 174.471 177.300 -0.065 0.000 1.228 1677 P CA -1.327 61.598 63.100 -0.292 0.000 0.786 1677 P CB -0.271 31.473 31.700 0.074 0.000 0.927 1678 P HA 0.008 nan 4.420 nan 0.000 0.268 1678 P C -0.073 177.363 177.300 0.226 0.000 1.208 1678 P CA 0.096 63.258 63.100 0.103 0.000 0.777 1678 P CB 0.127 31.884 31.700 0.097 0.000 0.875 1679 S N 1.415 117.188 115.700 0.123 0.000 2.579 1679 S HA 0.120 4.591 4.470 0.000 0.000 0.275 1679 S C 0.932 175.562 174.600 0.050 0.000 1.345 1679 S CA -0.313 57.920 58.200 0.055 0.000 1.031 1679 S CB 0.643 63.854 63.200 0.018 0.000 0.892 1679 S HN 0.321 nan 8.310 nan 0.000 0.529 1680 K N 1.259 121.541 120.400 -0.197 0.000 2.228 1680 K HA 0.011 4.331 4.320 0.000 0.000 0.202 1680 K C 0.293 176.834 176.600 -0.099 0.000 1.051 1680 K CA 0.706 56.762 56.287 -0.385 0.000 0.960 1680 K CB -0.282 31.857 32.500 -0.603 0.000 0.743 1680 K HN 0.865 nan 8.250 nan 0.000 0.458 1681 N N -0.934 117.731 118.700 -0.058 0.000 2.396 1681 N HA 0.158 4.898 4.740 0.000 0.000 0.275 1681 N C -2.889 172.618 175.510 -0.005 0.000 1.218 1681 N CA -1.755 51.283 53.050 -0.019 0.000 0.812 1681 N CB 1.612 40.079 38.487 -0.033 0.000 1.592 1681 N HN -0.357 nan 8.380 nan 0.000 0.480 1682 P HA 0.038 nan 4.420 nan 0.000 0.231 1682 P C 1.036 178.336 177.300 -0.000 0.000 1.168 1682 P CA 0.997 64.101 63.100 0.007 0.000 0.779 1682 P CB 0.500 32.207 31.700 0.012 0.000 0.844 1683 Q N 0.460 120.256 119.800 -0.006 0.000 1.994 1683 Q HA -0.027 4.313 4.340 0.000 0.000 0.198 1683 Q C 0.839 176.832 176.000 -0.011 0.000 0.976 1683 Q CA 1.290 57.088 55.803 -0.008 0.000 0.828 1683 Q CB -0.891 27.840 28.738 -0.011 0.000 0.894 1683 Q HN 0.426 nan 8.270 nan 0.000 0.432 1684 N N 0.188 118.877 118.700 -0.018 0.000 2.898 1684 N HA 0.174 4.914 4.740 0.000 0.000 0.245 1684 N C -2.646 172.851 175.510 -0.022 0.000 1.185 1684 N CA -1.747 51.291 53.050 -0.020 0.000 0.879 1684 N CB 1.269 39.741 38.487 -0.025 0.000 1.157 1684 N HN -0.158 nan 8.380 nan 0.000 0.503 1685 P HA -0.067 nan 4.420 nan 0.000 0.240 1685 P C 1.178 178.473 177.300 -0.009 0.000 1.186 1685 P CA 1.016 64.111 63.100 -0.008 0.000 0.755 1685 P CB 0.019 31.720 31.700 0.001 0.000 0.870 1686 T N -4.799 109.745 114.554 -0.016 0.000 2.851 1686 T HA -0.064 4.287 4.350 0.000 0.000 0.262 1686 T C 0.854 175.539 174.700 -0.025 0.000 1.043 1686 T CA 0.440 62.531 62.100 -0.016 0.000 1.140 1686 T CB -0.702 68.155 68.868 -0.019 0.000 0.872 1686 T HN -0.022 nan 8.240 nan 0.000 0.446 1687 D N 1.561 121.934 120.400 -0.045 0.000 2.352 1687 D HA 0.339 4.979 4.640 0.000 0.000 0.245 1687 D C 0.000 176.245 176.300 -0.092 0.000 1.224 1687 D CA -0.411 53.549 54.000 -0.067 0.000 0.879 1687 D CB 0.025 40.775 40.800 -0.083 0.000 1.057 1687 D HN 0.382 nan 8.370 nan 0.000 0.491 1688 L N 2.582 123.772 121.223 -0.055 0.000 2.544 1688 L HA 0.394 4.734 4.340 0.000 0.000 0.256 1688 L C 0.463 177.279 176.870 -0.089 0.000 1.097 1688 L CA -1.178 53.646 54.840 -0.026 0.000 0.812 1688 L CB 0.193 42.306 42.059 0.091 0.000 1.440 1688 L HN 0.317 nan 8.230 nan 0.000 0.496 1689 Y N -0.527 119.805 120.300 0.054 0.000 2.289 1689 Y HA 0.030 4.581 4.550 0.000 0.000 0.332 1689 Y C 1.086 177.067 175.900 0.136 0.000 1.324 1689 Y CA -0.164 57.983 58.100 0.078 0.000 1.478 1689 Y CB 0.458 38.969 38.460 0.086 0.000 1.378 1689 Y HN 0.470 nan 8.280 nan 0.000 0.558 1690 D N -1.198 119.406 120.400 0.339 0.000 2.301 1690 D HA 0.062 4.702 4.640 0.000 0.000 0.206 1690 D C 0.527 177.031 176.300 0.339 0.000 0.979 1690 D CA 0.890 55.060 54.000 0.284 0.000 0.874 1690 D CB 0.643 41.559 40.800 0.194 0.000 0.968 1690 D HN 0.460 nan 8.370 nan 0.000 0.510 1691 T N -0.801 113.972 114.554 0.365 0.000 2.661 1691 T HA 0.457 4.807 4.350 0.000 0.000 0.305 1691 T C -1.993 172.906 174.700 0.331 0.000 1.441 1691 T CA -0.653 61.660 62.100 0.355 0.000 0.999 1691 T CB 1.328 70.342 68.868 0.243 0.000 1.650 1691 T HN -0.139 nan 8.240 nan 0.000 0.489 1692 V N -0.464 119.603 119.914 0.255 0.000 2.925 1692 V HA 0.958 5.078 4.120 0.000 0.000 0.311 1692 V C -0.351 175.681 176.094 -0.103 0.000 1.104 1692 V CA -0.489 61.883 62.300 0.119 0.000 0.954 1692 V CB 1.394 33.324 31.823 0.177 0.000 1.022 1692 V HN 1.011 nan 8.190 nan 0.000 0.427 1693 T N 0.104 114.536 114.554 -0.204 0.000 2.858 1693 T HA 0.414 4.764 4.350 0.000 0.000 0.285 1693 T C 0.351 174.849 174.700 -0.337 0.000 1.052 1693 T CA 0.314 62.096 62.100 -0.529 0.000 1.009 1693 T CB 1.958 70.306 68.868 -0.868 0.000 1.241 1693 T HN 1.014 nan 8.240 nan 0.000 0.542 1694 D N 0.884 120.984 120.400 -0.499 0.000 2.323 1694 D HA 0.043 4.683 4.640 0.000 0.000 0.209 1694 D C 0.349 176.647 176.300 -0.004 0.000 0.973 1694 D CA 0.423 54.255 54.000 -0.280 0.000 0.874 1694 D CB 0.040 40.606 40.800 -0.391 0.000 0.930 1694 D HN 0.386 nan 8.370 nan 0.000 0.521 1695 N N 0.208 118.930 118.700 0.036 0.000 3.127 1695 N HA -0.061 4.680 4.740 0.000 0.000 0.239 1695 N C 0.558 176.191 175.510 0.206 0.000 1.200 1695 N CA -0.046 53.122 53.050 0.197 0.000 0.924 1695 N CB 1.265 39.804 38.487 0.087 0.000 1.583 1695 N HN -0.150 nan 8.380 nan 0.000 0.645 1696 V N 2.058 122.138 119.914 0.275 0.000 2.490 1696 V HA -0.070 4.050 4.120 0.000 0.000 0.250 1696 V C 1.210 177.312 176.094 0.012 0.000 1.061 1696 V CA 1.740 64.087 62.300 0.078 0.000 1.064 1696 V CB -0.822 30.830 31.823 -0.285 0.000 0.670 1696 V HN 0.665 nan 8.190 nan 0.000 0.461 1697 H N -0.976 118.223 119.070 0.215 0.000 2.548 1697 H HA 0.330 4.886 4.556 0.000 0.000 0.265 1697 H C 0.980 176.455 175.328 0.245 0.000 0.969 1697 H CA 1.104 57.261 56.048 0.183 0.000 1.155 1697 H CB -0.020 29.823 29.762 0.134 0.000 1.394 1697 H HN 0.693 nan 8.280 nan 0.000 0.570 1698 H N -0.636 118.532 119.070 0.163 0.000 3.383 1698 H HA 0.146 4.702 4.556 0.001 0.000 0.204 1698 H C -2.991 172.347 175.328 0.016 0.000 1.262 1698 H CA -1.668 54.438 56.048 0.097 0.000 1.350 1698 H CB 0.615 30.434 29.762 0.096 0.000 2.400 1698 H HN 0.153 nan 8.280 nan 0.000 0.547 1699 P HA 0.046 nan 4.420 nan 0.000 0.272 1699 P C 0.454 177.518 177.300 -0.392 0.000 1.223 1699 P CA 0.168 63.065 63.100 -0.339 0.000 0.784 1699 P CB 1.219 32.550 31.700 -0.615 0.000 0.923 1700 S N 0.113 115.536 115.700 -0.461 0.000 2.733 1700 S HA 0.390 4.860 4.470 0.000 0.000 0.247 1700 S C 0.019 174.269 174.600 -0.584 0.000 1.043 1700 S CA -0.263 57.644 58.200 -0.489 0.000 1.066 1700 S CB -0.536 62.375 63.200 -0.482 0.000 1.045 1700 S HN 0.364 nan 8.310 nan 0.000 0.586 1701 L N -2.020 118.850 121.223 -0.589 0.000 2.556 1701 L HA 0.880 5.221 4.340 0.000 0.000 0.257 1701 L C -1.714 174.746 176.870 -0.683 0.000 0.955 1701 L CA -1.076 53.488 54.840 -0.460 0.000 0.850 1701 L CB 0.547 42.392 42.059 -0.357 0.000 1.398 1701 L HN -0.011 nan 8.230 nan 0.000 0.412 1702 F N 1.086 120.878 119.950 -0.263 0.000 2.561 1702 F HA 0.859 5.386 4.527 0.000 0.000 0.321 1702 F C -0.258 175.369 175.800 -0.289 0.000 1.065 1702 F CA -1.018 56.812 58.000 -0.283 0.000 0.934 1702 F CB 2.688 41.544 39.000 -0.240 0.000 1.215 1702 F HN 0.322 nan 8.300 nan 0.000 0.471 1703 V N 2.440 122.228 119.914 -0.210 0.000 2.409 1703 V HA 0.694 4.814 4.120 0.000 0.000 0.290 1703 V C -0.304 175.491 176.094 -0.497 0.000 1.017 1703 V CA -0.786 61.202 62.300 -0.519 0.000 0.841 1703 V CB 1.226 32.555 31.823 -0.822 0.000 1.003 1703 V HN 0.888 nan 8.190 nan 0.000 0.426 1704 A N 3.933 126.537 122.820 -0.359 0.000 2.293 1704 A HA 0.874 5.194 4.320 0.000 0.000 0.302 1704 A C -0.303 176.918 177.584 -0.604 0.000 1.119 1704 A CA -0.171 51.707 52.037 -0.264 0.000 0.823 1704 A CB 0.552 19.590 19.000 0.063 0.000 1.097 1704 A HN 0.757 nan 8.150 nan 0.000 0.491 1705 F N -0.527 119.342 119.950 -0.135 0.000 2.729 1705 F HA 0.327 4.854 4.527 0.000 0.000 0.315 1705 F C -0.758 174.716 175.800 -0.543 0.000 1.102 1705 F CA -0.126 57.659 58.000 -0.358 0.000 1.204 1705 F CB 0.295 38.977 39.000 -0.530 0.000 1.052 1705 F HN 0.445 nan 8.300 nan 0.000 0.551 1706 Y N -0.187 120.223 120.300 0.184 0.000 2.536 1706 Y HA 0.314 4.864 4.550 0.000 0.000 0.347 1706 Y C 0.934 176.870 175.900 0.061 0.000 1.000 1706 Y CA -1.760 56.416 58.100 0.127 0.000 1.051 1706 Y CB 0.837 39.378 38.460 0.135 0.000 1.259 1706 Y HN -0.245 nan 8.280 nan 0.000 0.468 1707 D N 0.336 120.843 120.400 0.178 0.000 2.310 1707 D HA -0.109 4.531 4.640 0.000 0.000 0.212 1707 D C -0.231 175.861 176.300 -0.345 0.000 0.965 1707 D CA 1.675 55.588 54.000 -0.144 0.000 0.879 1707 D CB 0.103 40.715 40.800 -0.312 0.000 0.921 1707 D HN 0.472 nan 8.370 nan 0.000 0.510 1708 Y N -0.058 120.345 120.300 0.172 0.000 2.629 1708 Y HA 0.286 4.837 4.550 0.000 0.000 0.282 1708 Y C 1.165 177.188 175.900 0.207 0.000 0.994 1708 Y CA -0.416 57.779 58.100 0.157 0.000 1.126 1708 Y CB 0.297 38.821 38.460 0.106 0.000 1.187 1708 Y HN -0.170 nan 8.280 nan 0.000 0.600 1709 Q N 0.324 120.304 119.800 0.300 0.000 2.356 1709 Q HA 0.490 4.830 4.340 0.000 0.000 0.205 1709 Q C 0.264 176.370 176.000 0.175 0.000 0.901 1709 Q CA 0.063 56.018 55.803 0.254 0.000 0.938 1709 Q CB 0.887 29.737 28.738 0.188 0.000 1.081 1709 Q HN 0.380 nan 8.270 nan 0.000 0.517 1710 A N 0.227 123.108 122.820 0.102 0.000 2.515 1710 A HA 0.573 4.894 4.320 0.000 0.000 0.298 1710 A C -2.129 175.349 177.584 -0.177 0.000 1.059 1710 A CA -0.487 51.466 52.037 -0.141 0.000 0.698 1710 A CB 1.114 20.050 19.000 -0.106 0.000 1.289 1710 A HN 0.207 nan 8.150 nan 0.000 0.404 1711 Y N 2.532 122.496 120.300 -0.561 0.000 2.338 1711 Y HA 0.572 5.122 4.550 0.000 0.000 0.333 1711 Y C -2.521 173.247 175.900 -0.220 0.000 0.968 1711 Y CA -2.442 55.422 58.100 -0.394 0.000 1.123 1711 Y CB 2.586 40.744 38.460 -0.504 0.000 1.165 1711 Y HN 0.451 nan 8.280 nan 0.000 0.452 1712 P HA 0.080 nan 4.420 nan 0.000 0.235 1712 P C 0.461 177.527 177.300 -0.391 0.000 1.765 1712 P CA 0.479 63.287 63.100 -0.487 0.000 1.034 1712 P CB 0.276 31.494 31.700 -0.804 0.000 1.984 1713 E N 0.867 120.925 120.200 -0.236 0.000 2.085 1713 E HA -0.162 4.189 4.350 0.000 0.000 0.194 1713 E C -0.294 176.028 176.600 -0.463 0.000 0.994 1713 E CA 1.226 57.441 56.400 -0.307 0.000 0.801 1713 E CB 0.059 29.543 29.700 -0.361 0.000 0.743 1713 E HN 0.321 nan 8.360 nan 0.000 0.453 1714 Y N -0.728 119.659 120.300 0.146 0.000 2.462 1714 Y HA 0.404 4.954 4.550 0.001 0.000 0.346 1714 Y C -0.659 175.356 175.900 0.192 0.000 0.976 1714 Y CA -1.132 57.061 58.100 0.156 0.000 1.044 1714 Y CB 1.565 40.124 38.460 0.166 0.000 1.230 1714 Y HN -0.078 nan 8.280 nan 0.000 0.455 1715 L N 4.623 125.971 121.223 0.209 0.000 2.298 1715 L HA 0.611 4.951 4.340 0.000 0.000 0.284 1715 L C -1.096 175.756 176.870 -0.030 0.000 1.013 1715 L CA -0.671 54.131 54.840 -0.064 0.000 0.824 1715 L CB 0.504 42.427 42.059 -0.226 0.000 1.221 1715 L HN 0.532 nan 8.230 nan 0.000 0.418 1716 I N 4.358 124.901 120.570 -0.046 0.000 2.331 1716 I HA 0.325 4.495 4.170 0.000 0.000 0.292 1716 I C -0.097 176.008 176.117 -0.019 0.000 0.998 1716 I CA -0.231 61.005 61.300 -0.106 0.000 1.267 1716 I CB 1.358 39.172 38.000 -0.309 0.000 1.386 1716 I HN 0.536 nan 8.210 nan 0.000 0.476 1717 T N 7.211 121.746 114.554 -0.031 0.000 2.772 1717 T HA 0.600 4.950 4.350 0.000 0.000 0.288 1717 T C -0.502 174.184 174.700 -0.023 0.000 0.994 1717 T CA -0.402 61.660 62.100 -0.062 0.000 0.951 1717 T CB 0.388 69.239 68.868 -0.029 0.000 0.933 1717 T HN 0.403 nan 8.240 nan 0.000 0.447 1718 F N 0.910 120.739 119.950 -0.202 0.000 2.640 1718 F HA 0.882 5.409 4.527 0.001 0.000 0.324 1718 F C 0.694 176.473 175.800 -0.035 0.000 1.077 1718 F CA -1.568 56.363 58.000 -0.115 0.000 0.965 1718 F CB 1.770 40.682 39.000 -0.146 0.000 1.351 1718 F HN 0.314 nan 8.300 nan 0.000 0.487 1719 R N 1.138 121.778 120.500 0.232 0.000 2.444 1719 R HA 0.489 4.829 4.340 0.000 0.000 0.201 1719 R C 0.289 176.758 176.300 0.281 0.000 0.861 1719 R CA 1.278 57.453 56.100 0.125 0.000 1.034 1719 R CB 0.017 30.370 30.300 0.089 0.000 1.347 1719 R HN 1.204 nan 8.270 nan 0.000 0.659 1720 K N 0.000 120.681 120.400 0.469 0.000 2.780 1720 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1720 K CA 0.000 56.477 56.287 0.316 0.000 0.838 1720 K CB 0.000 32.705 32.500 0.342 0.000 1.064 1720 K HN 0.000 nan 8.250 nan 0.000 0.543