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_A 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 2.271 122.102 119.800 0.051 0.000 2.509 1533 Q HA 0.398 4.740 4.340 0.004 0.000 0.230 1533 Q C -0.512 175.534 176.000 0.075 0.000 1.089 1533 Q CA -0.021 55.815 55.803 0.056 0.000 0.901 1533 Q CB 1.012 29.775 28.738 0.041 0.000 1.208 1533 Q HN 0.522 nan 8.270 nan 0.000 0.529 1534 Q N 2.182 122.038 119.800 0.094 0.000 2.404 1534 Q HA 0.111 4.454 4.340 0.004 0.000 0.272 1534 Q C -0.353 175.764 176.000 0.194 0.000 0.939 1534 Q CA -0.249 55.629 55.803 0.124 0.000 0.945 1534 Q CB 0.149 28.951 28.738 0.108 0.000 1.195 1534 Q HN 0.553 nan 8.270 nan 0.000 0.415 1535 N N 1.320 120.118 118.700 0.163 0.000 2.267 1535 N HA 0.150 4.892 4.740 0.004 0.000 0.226 1535 N C -0.274 175.392 175.510 0.259 0.000 1.314 1535 N CA 0.695 53.844 53.050 0.166 0.000 0.887 1535 N CB 0.371 38.874 38.487 0.027 0.000 1.120 1535 N HN 0.174 nan 8.380 nan 0.000 0.440 1536 F N -2.343 117.611 119.950 0.007 0.000 2.741 1536 F HA 0.570 5.099 4.527 0.004 0.000 0.311 1536 F C -1.207 174.596 175.800 0.004 0.000 1.149 1536 F CA -1.528 56.478 58.000 0.009 0.000 0.930 1536 F CB 0.516 39.516 39.000 -0.001 0.000 1.312 1536 F HN 0.524 nan 8.300 nan 0.000 0.450 1537 C N 0.478 119.849 119.300 0.118 0.000 2.707 1537 C HA 0.928 5.390 4.460 0.004 0.000 0.313 1537 C C -0.770 174.324 174.990 0.173 0.000 1.209 1537 C CA -1.141 57.890 59.018 0.022 0.000 1.635 1537 C CB 0.951 28.688 27.740 -0.005 0.000 2.206 1537 C HN 0.840 nan 8.230 nan 0.000 0.485 1538 V N 2.768 122.757 119.914 0.125 0.000 2.326 1538 V HA 0.445 4.568 4.120 0.004 0.000 0.281 1538 V C -0.107 176.041 176.094 0.090 0.000 1.015 1538 V CA -0.225 62.163 62.300 0.146 0.000 0.823 1538 V CB 1.109 33.035 31.823 0.171 0.000 1.009 1538 V HN 0.816 nan 8.190 nan 0.000 0.436 1539 V N 4.150 124.117 119.914 0.088 0.000 2.383 1539 V HA 0.326 4.449 4.120 0.004 0.000 0.275 1539 V C 0.330 176.482 176.094 0.097 0.000 1.036 1539 V CA -0.562 61.785 62.300 0.077 0.000 0.889 1539 V CB 1.533 33.397 31.823 0.068 0.000 0.985 1539 V HN 0.948 nan 8.190 nan 0.000 0.459 1540 E N 4.553 124.806 120.200 0.089 0.000 2.259 1540 E HA 0.338 4.690 4.350 0.004 0.000 0.281 1540 E C -0.700 175.977 176.600 0.127 0.000 1.037 1540 E CA -0.465 55.998 56.400 0.105 0.000 0.854 1540 E CB 0.724 30.475 29.700 0.086 0.000 1.051 1540 E HN 0.589 nan 8.360 nan 0.000 0.409 1541 L N 4.730 126.061 121.223 0.180 0.000 2.380 1541 L HA 0.130 4.473 4.340 0.004 0.000 0.273 1541 L C 0.041 177.056 176.870 0.241 0.000 1.138 1541 L CA -0.636 54.346 54.840 0.237 0.000 0.832 1541 L CB 0.376 42.620 42.059 0.309 0.000 1.124 1541 L HN 0.517 nan 8.230 nan 0.000 0.454 1542 L N 6.719 128.019 121.223 0.128 0.000 2.313 1542 L HA 0.364 4.706 4.340 0.004 0.000 0.282 1542 L C -2.138 174.587 176.870 -0.242 0.000 1.092 1542 L CA -1.726 53.105 54.840 -0.015 0.000 0.831 1542 L CB 0.509 42.560 42.059 -0.014 0.000 1.159 1542 L HN 0.272 nan 8.230 nan 0.000 0.442 1543 P HA 0.097 nan 4.420 nan 0.000 0.262 1543 P C -0.341 176.704 177.300 -0.424 0.000 1.182 1543 P CA 0.418 62.986 63.100 -0.887 0.000 0.761 1543 P CB 0.472 31.858 31.700 -0.524 0.000 0.795 1544 S N -0.448 115.037 115.700 -0.357 0.000 3.717 1544 S HA -0.090 4.383 4.470 0.004 0.000 0.289 1544 S C -0.356 174.198 174.600 -0.077 0.000 1.198 1544 S CA 0.252 58.363 58.200 -0.147 0.000 0.801 1544 S CB -1.925 61.210 63.200 -0.109 0.000 0.942 1544 S HN 0.583 nan 8.310 nan 0.000 0.602 1545 D N 0.212 120.586 120.400 -0.043 0.000 2.575 1545 D HA 0.489 5.132 4.640 0.004 0.000 0.236 1545 D C -1.253 175.104 176.300 0.095 0.000 1.075 1545 D CA -1.679 52.348 54.000 0.046 0.000 0.860 1545 D CB 1.553 42.407 40.800 0.090 0.000 1.475 1545 D HN 0.011 nan 8.370 nan 0.000 0.474 1546 P HA -0.178 nan 4.420 nan 0.000 0.213 1546 P C 1.098 178.449 177.300 0.086 0.000 1.170 1546 P CA 1.166 64.312 63.100 0.076 0.000 0.898 1546 P CB 0.621 32.359 31.700 0.064 0.000 0.787 1547 E N -1.355 118.900 120.200 0.092 0.000 2.130 1547 E HA -0.238 4.115 4.350 0.004 0.000 0.196 1547 E C 2.232 178.828 176.600 -0.008 0.000 0.998 1547 E CA 0.997 57.438 56.400 0.067 0.000 0.806 1547 E CB -0.520 29.258 29.700 0.131 0.000 0.738 1547 E HN 0.246 nan 8.360 nan 0.000 0.459 1548 Y N 0.770 121.040 120.300 -0.051 0.000 2.109 1548 Y HA -0.232 4.321 4.550 0.005 0.000 0.285 1548 Y C 2.204 178.063 175.900 -0.069 0.000 1.131 1548 Y CA 1.937 59.994 58.100 -0.072 0.000 1.121 1548 Y CB -0.200 38.244 38.460 -0.027 0.000 0.987 1548 Y HN 0.033 nan 8.280 nan 0.000 0.495 1549 N N -0.676 118.195 118.700 0.286 0.000 2.149 1549 N HA -0.178 4.565 4.740 0.004 0.000 0.188 1549 N C 1.672 177.216 175.510 0.057 0.000 1.019 1549 N CA 2.073 55.238 53.050 0.192 0.000 0.857 1549 N CB -0.413 38.152 38.487 0.131 0.000 0.997 1549 N HN 0.364 nan 8.380 nan 0.000 0.426 1550 T N 0.136 114.701 114.554 0.020 0.000 2.652 1550 T HA -0.067 4.285 4.350 0.004 0.000 0.267 1550 T C 1.070 175.732 174.700 -0.063 0.000 1.039 1550 T CA 0.855 62.955 62.100 -0.001 0.000 1.153 1550 T CB -0.290 68.588 68.868 0.017 0.000 0.863 1550 T HN -0.059 nan 8.240 nan 0.000 0.428 1551 V N 1.086 120.887 119.914 -0.188 0.000 0.000 1551 V HA 0.512 4.634 4.120 0.004 0.000 0.000 1551 V C 0.505 176.474 176.094 -0.209 0.000 0.000 1551 V CA 0.265 62.392 62.300 -0.289 0.000 0.000 1551 V CB 0.560 32.090 31.823 -0.488 0.000 0.000 1551 V HN 0.755 nan 8.190 nan 0.000 0.000 1552 A N -0.063 nan 122.820 nan 0.000 0.000 1552 A HA 0.501 4.824 4.320 0.004 0.000 0.000 1552 A C 0.674 178.272 177.584 0.024 0.000 0.000 1552 A CA 0.299 52.280 52.037 -0.094 0.000 0.000 1552 A CB -0.006 18.978 19.000 -0.027 0.000 0.000 1552 A HN 0.570 nan 8.150 nan 0.000 0.000 1553 S N 0.336 116.042 115.700 0.011 0.000 2.398 1553 S HA -0.140 4.332 4.470 0.004 0.000 0.220 1553 S C 2.591 177.201 174.600 0.017 0.000 1.038 1553 S CA 3.010 61.224 58.200 0.023 0.000 1.080 1553 S CB -0.742 62.474 63.200 0.027 0.000 1.039 1553 S HN 1.574 nan 8.310 nan 0.000 0.419 1554 K N 0.944 121.353 120.400 0.014 0.000 2.113 1554 K HA -0.155 4.168 4.320 0.004 0.000 0.208 1554 K C 1.773 178.409 176.600 0.060 0.000 1.047 1554 K CA 2.044 58.362 56.287 0.053 0.000 0.928 1554 K CB -1.489 31.019 32.500 0.014 0.000 0.716 1554 K HN 0.401 nan 8.250 nan 0.000 0.446 1555 F N 2.258 122.134 119.950 -0.124 0.000 2.039 1555 F HA -0.125 4.404 4.527 0.003 0.000 0.294 1555 F C 1.846 177.468 175.800 -0.296 0.000 1.130 1555 F CA 1.896 59.694 58.000 -0.338 0.000 1.189 1555 F CB -0.287 38.513 39.000 -0.334 0.000 0.983 1555 F HN 0.260 nan 8.300 nan 0.000 0.471 1556 N N 0.707 119.336 118.700 -0.118 0.000 2.503 1556 N HA -0.217 4.526 4.740 0.004 0.000 0.189 1556 N C 1.632 177.023 175.510 -0.198 0.000 1.048 1556 N CA 0.874 53.820 53.050 -0.173 0.000 0.905 1556 N CB -0.541 37.946 38.487 -0.001 0.000 0.951 1556 N HN 0.563 nan 8.380 nan 0.000 0.446 1557 Q N -0.629 119.066 119.800 -0.175 0.000 2.364 1557 Q HA -0.077 4.265 4.340 0.004 0.000 0.209 1557 Q C 0.926 176.847 176.000 -0.131 0.000 0.977 1557 Q CA 1.420 57.158 55.803 -0.107 0.000 0.885 1557 Q CB 0.219 28.928 28.738 -0.049 0.000 0.941 1557 Q HN 0.547 nan 8.270 nan 0.000 0.464 1558 T N -6.363 108.040 114.554 -0.252 0.000 3.147 1558 T HA 0.144 4.496 4.350 0.004 0.000 0.275 1558 T C 0.535 175.068 174.700 -0.278 0.000 0.879 1558 T CA -0.259 61.733 62.100 -0.181 0.000 0.863 1558 T CB -0.062 68.719 68.868 -0.145 0.000 1.236 1558 T HN 0.151 nan 8.240 nan 0.000 0.582 1559 C N 3.212 122.146 119.300 -0.610 0.000 2.660 1559 C HA 0.520 4.982 4.460 0.004 0.000 0.265 1559 C C 2.263 176.886 174.990 -0.611 0.000 1.573 1559 C CA -0.047 58.481 59.018 -0.816 0.000 1.751 1559 C CB -1.211 25.585 27.740 -1.573 0.000 3.033 1559 C HN 0.735 nan 8.230 nan 0.000 0.511 1560 S N 0.729 116.172 115.700 -0.429 0.000 2.402 1560 S HA -0.209 4.263 4.470 0.004 0.000 0.229 1560 S C 1.159 175.669 174.600 -0.151 0.000 1.021 1560 S CA 1.425 59.517 58.200 -0.179 0.000 0.974 1560 S CB -0.754 62.404 63.200 -0.070 0.000 0.800 1560 S HN 0.909 nan 8.310 nan 0.000 0.484 1561 H N -0.248 118.745 119.070 -0.129 0.000 2.573 1561 H HA 0.448 5.006 4.556 0.004 0.000 0.279 1561 H C -0.519 174.574 175.328 -0.393 0.000 1.066 1561 H CA -0.168 55.725 56.048 -0.258 0.000 1.179 1561 H CB -0.934 28.611 29.762 -0.362 0.000 1.303 1561 H HN 0.333 nan 8.280 nan 0.000 0.626 1562 F N 0.671 120.548 119.950 -0.121 0.000 2.532 1562 F HA 0.464 4.993 4.527 0.003 0.000 0.321 1562 F C 0.203 176.074 175.800 0.118 0.000 1.089 1562 F CA -1.263 56.765 58.000 0.045 0.000 0.926 1562 F CB 1.682 40.698 39.000 0.028 0.000 1.168 1562 F HN -0.061 nan 8.300 nan 0.000 0.459 1563 R N 3.223 123.938 120.500 0.359 0.000 2.198 1563 R HA 0.457 4.800 4.340 0.004 0.000 0.339 1563 R C -0.793 175.659 176.300 0.253 0.000 1.020 1563 R CA -0.269 55.974 56.100 0.240 0.000 0.864 1563 R CB 0.590 30.989 30.300 0.165 0.000 1.105 1563 R HN 0.567 nan 8.270 nan 0.000 0.463 1564 I N 3.728 124.411 120.570 0.189 0.000 2.329 1564 I HA -0.039 4.133 4.170 0.004 0.000 0.295 1564 I C 1.264 177.441 176.117 0.101 0.000 1.109 1564 I CA 0.187 61.553 61.300 0.110 0.000 1.297 1564 I CB 0.632 38.643 38.000 0.017 0.000 1.433 1564 I HN 0.695 nan 8.210 nan 0.000 0.509 1565 E N 5.997 126.245 120.200 0.081 0.000 2.007 1565 E HA -0.152 4.201 4.350 0.004 0.000 0.194 1565 E C 0.332 176.974 176.600 0.070 0.000 0.999 1565 E CA 1.347 57.784 56.400 0.061 0.000 0.811 1565 E CB 0.231 29.948 29.700 0.028 0.000 0.762 1565 E HN 0.612 nan 8.360 nan 0.000 0.450 1566 K N -0.376 120.054 120.400 0.051 0.000 2.512 1566 K HA 0.615 4.937 4.320 0.004 0.000 0.263 1566 K C -1.073 175.542 176.600 0.025 0.000 0.966 1566 K CA -0.622 55.708 56.287 0.072 0.000 0.851 1566 K CB 1.880 34.420 32.500 0.066 0.000 1.395 1566 K HN -0.101 nan 8.250 nan 0.000 0.440 1567 I N 1.243 121.844 120.570 0.051 0.000 2.499 1567 I HA 0.290 4.462 4.170 0.004 0.000 0.288 1567 I C -1.230 174.931 176.117 0.073 0.000 1.048 1567 I CA -0.676 60.607 61.300 -0.029 0.000 1.062 1567 I CB 2.338 40.167 38.000 -0.284 0.000 1.238 1567 I HN 0.687 nan 8.210 nan 0.000 0.426 1568 E N 4.990 125.251 120.200 0.102 0.000 2.234 1568 E HA 0.409 4.762 4.350 0.004 0.000 0.266 1568 E C -0.867 175.858 176.600 0.208 0.000 0.877 1568 E CA -0.908 55.577 56.400 0.142 0.000 0.758 1568 E CB 2.855 32.616 29.700 0.101 0.000 1.170 1568 E HN 0.400 nan 8.360 nan 0.000 0.415 1569 R N 3.463 124.089 120.500 0.211 0.000 2.390 1569 R HA 0.364 4.707 4.340 0.004 0.000 0.291 1569 R C -0.741 175.590 176.300 0.052 0.000 1.070 1569 R CA -0.247 55.924 56.100 0.117 0.000 1.014 1569 R CB 0.536 30.894 30.300 0.097 0.000 1.007 1569 R HN 0.519 nan 8.270 nan 0.000 0.466 1570 I N 4.531 125.090 120.570 -0.019 0.000 2.339 1570 I HA 0.150 4.323 4.170 0.004 0.000 0.290 1570 I C -0.155 175.988 176.117 0.043 0.000 0.994 1570 I CA -0.395 60.905 61.300 0.000 0.000 1.191 1570 I CB 1.792 39.731 38.000 -0.102 0.000 1.343 1570 I HN 0.501 nan 8.210 nan 0.000 0.458 1571 Q N 5.837 125.708 119.800 0.119 0.000 2.506 1571 Q HA 0.284 4.627 4.340 0.004 0.000 0.242 1571 Q C -0.698 175.429 176.000 0.211 0.000 1.060 1571 Q CA -0.474 55.410 55.803 0.134 0.000 0.826 1571 Q CB 1.146 29.912 28.738 0.046 0.000 1.169 1571 Q HN 0.426 nan 8.270 nan 0.000 0.521 1572 N N 3.143 122.030 118.700 0.313 0.000 2.696 1572 N HA 0.235 4.977 4.740 0.004 0.000 0.246 1572 N C -2.281 173.406 175.510 0.295 0.000 1.057 1572 N CA -2.200 51.028 53.050 0.297 0.000 0.867 1572 N CB 1.514 40.149 38.487 0.247 0.000 1.141 1572 N HN 0.094 nan 8.380 nan 0.000 0.517 1573 P HA -0.098 nan 4.420 nan 0.000 0.218 1573 P C 0.370 177.769 177.300 0.165 0.000 1.146 1573 P CA 1.152 64.344 63.100 0.152 0.000 0.820 1573 P CB 0.493 32.245 31.700 0.088 0.000 0.778 1574 D N -1.525 118.967 120.400 0.153 0.000 2.183 1574 D HA -0.009 4.634 4.640 0.004 0.000 0.205 1574 D C 2.011 178.380 176.300 0.116 0.000 0.962 1574 D CA 0.732 54.794 54.000 0.103 0.000 0.849 1574 D CB -0.525 40.329 40.800 0.091 0.000 0.978 1574 D HN 0.174 nan 8.370 nan 0.000 0.488 1575 L N -0.062 121.305 121.223 0.240 0.000 2.093 1575 L HA -0.084 4.258 4.340 0.004 0.000 0.208 1575 L C 2.438 179.496 176.870 0.314 0.000 1.085 1575 L CA 0.738 55.781 54.840 0.339 0.000 0.755 1575 L CB -0.106 42.218 42.059 0.441 0.000 0.904 1575 L HN 0.254 nan 8.230 nan 0.000 0.435 1576 W N 1.246 122.535 121.300 -0.017 0.000 2.358 1576 W HA -0.226 4.436 4.660 0.004 0.000 0.303 1576 W C 2.137 178.586 176.519 -0.116 0.000 1.208 1576 W CA 1.437 58.587 57.345 -0.324 0.000 1.274 1576 W CB -0.083 29.119 29.460 -0.430 0.000 1.138 1576 W HN 0.292 nan 8.180 nan 0.000 0.515 1577 N N 0.302 119.004 118.700 0.003 0.000 2.080 1577 N HA -0.151 4.592 4.740 0.004 0.000 0.189 1577 N C 1.828 177.211 175.510 -0.212 0.000 1.036 1577 N CA 2.212 55.195 53.050 -0.111 0.000 0.846 1577 N CB -1.066 37.392 38.487 -0.047 0.000 1.015 1577 N HN -0.079 nan 8.380 nan 0.000 0.423 1578 S N 0.123 115.677 115.700 -0.243 0.000 2.419 1578 S HA -0.148 4.325 4.470 0.004 0.000 0.235 1578 S C 1.737 176.184 174.600 -0.255 0.000 1.019 1578 S CA 0.726 58.660 58.200 -0.445 0.000 0.982 1578 S CB -0.333 62.201 63.200 -1.110 0.000 0.789 1578 S HN 0.464 nan 8.310 nan 0.000 0.490 1579 Y N 2.151 122.290 120.300 -0.267 0.000 2.206 1579 Y HA -0.026 4.526 4.550 0.004 0.000 0.292 1579 Y C 2.389 178.071 175.900 -0.363 0.000 1.123 1579 Y CA 1.227 59.184 58.100 -0.239 0.000 1.142 1579 Y CB -0.446 37.866 38.460 -0.246 0.000 1.006 1579 Y HN 0.067 nan 8.280 nan 0.000 0.518 1580 Q N 0.525 119.944 119.800 -0.634 0.000 2.084 1580 Q HA -0.139 4.204 4.340 0.004 0.000 0.202 1580 Q C 2.563 178.282 176.000 -0.468 0.000 0.978 1580 Q CA 1.452 56.836 55.803 -0.699 0.000 0.844 1580 Q CB -0.956 27.412 28.738 -0.617 0.000 0.898 1580 Q HN 0.612 nan 8.270 nan 0.000 0.426 1581 A N 1.381 123.996 122.820 -0.341 0.000 1.873 1581 A HA -0.274 4.049 4.320 0.004 0.000 0.218 1581 A C 2.176 179.610 177.584 -0.250 0.000 1.193 1581 A CA 2.226 54.113 52.037 -0.249 0.000 0.629 1581 A CB -0.493 18.384 19.000 -0.204 0.000 0.826 1581 A HN 0.249 nan 8.150 nan 0.000 0.447 1582 K N 0.075 120.314 120.400 -0.269 0.000 2.074 1582 K HA -0.180 4.143 4.320 0.004 0.000 0.209 1582 K C 2.069 178.503 176.600 -0.277 0.000 1.048 1582 K CA 2.176 58.330 56.287 -0.221 0.000 0.926 1582 K CB -0.233 32.176 32.500 -0.150 0.000 0.713 1582 K HN 0.535 nan 8.250 nan 0.000 0.444 1583 K N 0.338 120.474 120.400 -0.439 0.000 2.057 1583 K HA -0.119 4.203 4.320 0.004 0.000 0.206 1583 K C 1.799 178.239 176.600 -0.268 0.000 1.050 1583 K CA 1.424 57.465 56.287 -0.410 0.000 0.935 1583 K CB -0.005 32.139 32.500 -0.592 0.000 0.715 1583 K HN 0.024 nan 8.250 nan 0.000 0.439 1584 K N -0.065 120.183 120.400 -0.254 0.000 2.063 1584 K HA -0.134 4.188 4.320 0.004 0.000 0.208 1584 K C 2.139 178.654 176.600 -0.141 0.000 1.048 1584 K CA 2.011 58.191 56.287 -0.179 0.000 0.928 1584 K CB -0.218 32.184 32.500 -0.164 0.000 0.713 1584 K HN 0.423 nan 8.250 nan 0.000 0.442 1585 T N -1.239 113.229 114.554 -0.143 0.000 3.023 1585 T HA -0.026 4.326 4.350 0.004 0.000 0.266 1585 T C 1.790 176.428 174.700 -0.103 0.000 1.093 1585 T CA 0.546 62.579 62.100 -0.113 0.000 1.129 1585 T CB 0.070 68.873 68.868 -0.108 0.000 0.899 1585 T HN 0.080 nan 8.240 nan 0.000 0.491 1586 M N 0.750 120.279 119.600 -0.117 0.000 2.287 1586 M HA 0.032 4.515 4.480 0.004 0.000 0.266 1586 M C 1.227 177.474 176.300 -0.090 0.000 1.079 1586 M CA 1.246 56.488 55.300 -0.096 0.000 1.146 1586 M CB -0.020 32.520 32.600 -0.100 0.000 1.374 1586 M HN 0.074 nan 8.290 nan 0.000 0.435 1587 D N 0.656 120.992 120.400 -0.106 0.000 2.263 1587 D HA -0.085 4.557 4.640 0.004 0.000 0.208 1587 D C 1.688 177.943 176.300 -0.074 0.000 0.971 1587 D CA 1.244 55.190 54.000 -0.091 0.000 0.867 1587 D CB 0.030 40.768 40.800 -0.103 0.000 0.929 1587 D HN 0.432 nan 8.370 nan 0.000 0.492 1588 A N 0.266 123.041 122.820 -0.076 0.000 1.911 1588 A HA -0.064 4.259 4.320 0.004 0.000 0.212 1588 A C 2.064 179.612 177.584 -0.059 0.000 1.189 1588 A CA 0.875 52.873 52.037 -0.065 0.000 0.639 1588 A CB -0.116 18.844 19.000 -0.066 0.000 0.839 1588 A HN 0.078 nan 8.150 nan 0.000 0.449 1589 K N -0.292 120.070 120.400 -0.063 0.000 2.076 1589 K HA -0.047 4.276 4.320 0.004 0.000 0.204 1589 K C -0.030 176.536 176.600 -0.056 0.000 1.051 1589 K CA 1.100 57.351 56.287 -0.060 0.000 0.949 1589 K CB -0.034 32.428 32.500 -0.064 0.000 0.726 1589 K HN 0.339 nan 8.250 nan 0.000 0.443 1590 N N 1.114 119.781 118.700 -0.054 0.000 2.455 1590 N HA 0.098 4.840 4.740 0.004 0.000 0.258 1590 N C 0.452 175.935 175.510 -0.044 0.000 1.158 1590 N CA 0.600 53.621 53.050 -0.049 0.000 0.893 1590 N CB 0.505 38.967 38.487 -0.042 0.000 1.173 1590 N HN 0.398 nan 8.380 nan 0.000 0.503 1591 G N 2.474 111.248 108.800 -0.043 0.000 2.684 1591 G HA2 -0.437 3.525 3.960 0.004 0.000 0.342 1591 G HA3 -0.437 3.525 3.960 0.004 0.000 0.342 1591 G C 0.869 175.749 174.900 -0.034 0.000 1.316 1591 G CA 1.215 46.293 45.100 -0.037 0.000 0.994 1591 G HN 0.498 nan 8.290 nan 0.000 0.541 1592 Q N 0.240 120.023 119.800 -0.029 0.000 2.500 1592 Q HA 0.230 4.572 4.340 0.004 0.000 0.213 1592 Q C 1.471 177.457 176.000 -0.023 0.000 0.974 1592 Q CA 1.255 57.044 55.803 -0.024 0.000 0.918 1592 Q CB -0.662 28.066 28.738 -0.018 0.000 0.980 1592 Q HN 0.548 nan 8.270 nan 0.000 0.505 1593 T N 2.323 116.860 114.554 -0.028 0.000 2.939 1593 T HA 0.015 4.367 4.350 0.004 0.000 0.319 1593 T C 0.288 174.975 174.700 -0.022 0.000 1.082 1593 T CA 0.206 62.291 62.100 -0.026 0.000 1.133 1593 T CB 0.264 69.114 68.868 -0.030 0.000 1.019 1593 T HN 0.180 nan 8.240 nan 0.000 0.548 1594 M N 4.282 123.875 119.600 -0.011 0.000 2.435 1594 M HA 0.212 4.694 4.480 0.004 0.000 0.344 1594 M C 1.042 177.330 176.300 -0.020 0.000 1.329 1594 M CA -0.611 54.681 55.300 -0.014 0.000 1.320 1594 M CB 0.014 32.614 32.600 0.000 0.000 1.309 1594 M HN 0.473 nan 8.290 nan 0.000 0.451 1595 N N 1.356 120.032 118.700 -0.040 0.000 2.188 1595 N HA -0.087 4.655 4.740 0.004 0.000 0.184 1595 N C 0.416 175.878 175.510 -0.081 0.000 1.018 1595 N CA 0.824 53.843 53.050 -0.051 0.000 0.858 1595 N CB 0.374 38.819 38.487 -0.071 0.000 0.989 1595 N HN 0.617 nan 8.380 nan 0.000 0.426 1596 E N 0.932 121.083 120.200 -0.083 0.000 2.283 1596 E HA 0.221 4.573 4.350 0.004 0.000 0.278 1596 E C -0.605 175.915 176.600 -0.133 0.000 1.027 1596 E CA -0.113 56.231 56.400 -0.092 0.000 0.843 1596 E CB 0.794 30.465 29.700 -0.048 0.000 1.062 1596 E HN 0.010 nan 8.360 nan 0.000 0.401 1597 K N 2.689 122.962 120.400 -0.213 0.000 2.435 1597 K HA 0.285 4.607 4.320 0.004 0.000 0.251 1597 K C -1.061 175.372 176.600 -0.279 0.000 0.954 1597 K CA -0.823 55.318 56.287 -0.244 0.000 0.820 1597 K CB 2.033 34.309 32.500 -0.374 0.000 1.292 1597 K HN 0.399 nan 8.250 nan 0.000 0.436 1598 Q N 2.183 121.826 119.800 -0.262 0.000 2.400 1598 Q HA 0.400 4.742 4.340 0.004 0.000 0.255 1598 Q C -0.920 174.848 176.000 -0.386 0.000 1.008 1598 Q CA -0.244 55.287 55.803 -0.453 0.000 0.841 1598 Q CB 0.920 29.296 28.738 -0.602 0.000 1.220 1598 Q HN 0.286 nan 8.270 nan 0.000 0.474 1599 L N 1.530 122.533 121.223 -0.367 0.000 2.313 1599 L HA 0.618 4.961 4.340 0.004 0.000 0.268 1599 L C -0.598 176.263 176.870 -0.015 0.000 1.010 1599 L CA -1.035 53.734 54.840 -0.119 0.000 0.814 1599 L CB 1.011 43.037 42.059 -0.056 0.000 1.304 1599 L HN 0.421 nan 8.230 nan 0.000 0.441 1600 F N -0.670 119.499 119.950 0.365 0.000 2.425 1600 F HA 0.443 4.972 4.527 0.003 0.000 0.331 1600 F C -0.023 176.029 175.800 0.419 0.000 1.085 1600 F CA -0.318 57.930 58.000 0.413 0.000 1.028 1600 F CB 1.181 40.355 39.000 0.289 0.000 1.177 1600 F HN 0.364 nan 8.300 nan 0.000 0.487 1601 H N 0.350 119.754 119.070 0.557 0.000 2.877 1601 H HA 0.595 5.154 4.556 0.004 0.000 0.347 1601 H C -0.678 174.893 175.328 0.406 0.000 1.042 1601 H CA -0.657 55.612 56.048 0.369 0.000 1.276 1601 H CB 1.473 31.404 29.762 0.282 0.000 1.681 1601 H HN 0.753 nan 8.280 nan 0.000 0.521 1602 G N 3.248 111.917 108.800 -0.218 0.000 2.417 1602 G HA2 0.526 4.489 3.960 0.004 0.000 0.320 1602 G HA3 0.526 4.489 3.960 0.004 0.000 0.320 1602 G C -0.714 174.158 174.900 -0.047 0.000 1.204 1602 G CA -0.141 44.972 45.100 0.022 0.000 0.923 1602 G HN 0.757 nan 8.290 nan 0.000 0.466 1603 T N -0.680 113.992 114.554 0.197 0.000 2.742 1603 T HA 0.661 5.014 4.350 0.004 0.000 0.282 1603 T C -0.483 174.347 174.700 0.216 0.000 1.025 1603 T CA -0.821 61.413 62.100 0.223 0.000 1.020 1603 T CB 1.597 70.672 68.868 0.344 0.000 1.317 1603 T HN 0.556 nan 8.240 nan 0.000 0.538 1604 D N -0.229 120.267 120.400 0.159 0.000 2.344 1604 D HA 0.515 5.158 4.640 0.004 0.000 0.244 1604 D C 1.491 177.793 176.300 0.004 0.000 1.134 1604 D CA -0.336 53.739 54.000 0.127 0.000 0.930 1604 D CB 0.595 41.440 40.800 0.074 0.000 1.175 1604 D HN 0.679 nan 8.370 nan 0.000 0.437 1605 A N 1.448 124.203 122.820 -0.108 0.000 1.940 1605 A HA -0.022 4.301 4.320 0.004 0.000 0.219 1605 A C 2.129 179.599 177.584 -0.190 0.000 1.176 1605 A CA 1.811 53.564 52.037 -0.473 0.000 0.631 1605 A CB -1.518 17.338 19.000 -0.239 0.000 0.814 1605 A HN 0.725 nan 8.150 nan 0.000 0.446 1606 G N -0.989 107.773 108.800 -0.064 0.000 2.448 1606 G HA2 -0.092 3.870 3.960 0.004 0.000 0.219 1606 G HA3 -0.092 3.870 3.960 0.004 0.000 0.219 1606 G C 1.651 176.551 174.900 -0.000 0.000 1.127 1606 G CA 1.254 46.341 45.100 -0.022 0.000 0.766 1606 G HN 0.517 nan 8.290 nan 0.000 0.552 1607 S N -0.263 115.447 115.700 0.016 0.000 2.470 1607 S HA 0.021 4.493 4.470 0.004 0.000 0.225 1607 S C 2.408 177.065 174.600 0.096 0.000 1.006 1607 S CA 0.418 58.655 58.200 0.063 0.000 0.934 1607 S CB 0.152 63.419 63.200 0.112 0.000 0.778 1607 S HN 0.181 nan 8.310 nan 0.000 0.517 1608 V N 3.114 123.066 119.914 0.063 0.000 2.231 1608 V HA -0.177 3.945 4.120 0.004 0.000 0.248 1608 V C -0.609 175.517 176.094 0.053 0.000 1.054 1608 V CA 2.078 64.444 62.300 0.111 0.000 1.015 1608 V CB -1.666 30.133 31.823 -0.040 0.000 0.638 1608 V HN 0.319 nan 8.190 nan 0.000 0.444 1609 P HA -0.213 nan 4.420 nan 0.000 0.214 1609 P C 1.610 178.887 177.300 -0.039 0.000 1.163 1609 P CA 2.013 65.136 63.100 0.039 0.000 0.889 1609 P CB -0.145 31.607 31.700 0.086 0.000 0.790 1610 H N -0.574 118.446 119.070 -0.084 0.000 2.353 1610 H HA -0.130 4.428 4.556 0.004 0.000 0.298 1610 H C 1.645 176.818 175.328 -0.258 0.000 1.103 1610 H CA 1.745 57.718 56.048 -0.125 0.000 1.293 1610 H CB -0.776 28.934 29.762 -0.086 0.000 1.372 1610 H HN -0.175 nan 8.280 nan 0.000 0.501 1611 V N 0.737 120.504 119.914 -0.245 0.000 2.358 1611 V HA -0.260 3.862 4.120 0.004 0.000 0.246 1611 V C 1.846 177.520 176.094 -0.701 0.000 1.047 1611 V CA 2.196 64.150 62.300 -0.577 0.000 1.035 1611 V CB -0.544 30.866 31.823 -0.687 0.000 0.658 1611 V HN 0.599 nan 8.190 nan 0.000 0.452 1612 N N 0.092 118.426 118.700 -0.609 0.000 2.120 1612 N HA -0.226 4.517 4.740 0.004 0.000 0.188 1612 N C 1.999 176.871 175.510 -1.063 0.000 1.024 1612 N CA 1.289 53.804 53.050 -0.891 0.000 0.852 1612 N CB -0.181 37.635 38.487 -1.118 0.000 1.003 1612 N HN 0.348 nan 8.380 nan 0.000 0.424 1613 R N 1.346 121.316 120.500 -0.882 0.000 2.055 1613 R HA 0.066 4.409 4.340 0.004 0.000 0.228 1613 R C 1.446 177.522 176.300 -0.373 0.000 1.143 1613 R CA 1.594 57.419 56.100 -0.458 0.000 0.945 1613 R CB -0.090 30.099 30.300 -0.186 0.000 0.841 1613 R HN 0.192 nan 8.270 nan 0.000 0.429 1614 N N -0.901 117.488 118.700 -0.519 0.000 2.414 1614 N HA 0.107 4.850 4.740 0.004 0.000 0.177 1614 N C -0.008 175.236 175.510 -0.443 0.000 1.062 1614 N CA 0.997 53.758 53.050 -0.482 0.000 0.890 1614 N CB 0.605 38.639 38.487 -0.755 0.000 1.070 1614 N HN 0.432 nan 8.380 nan 0.000 0.454 1615 G N 1.954 110.380 108.800 -0.624 0.000 2.370 1615 G HA2 -0.265 3.697 3.960 0.004 0.000 0.295 1615 G HA3 -0.265 3.697 3.960 0.004 0.000 0.295 1615 G C -0.409 174.146 174.900 -0.576 0.000 1.045 1615 G CA 0.034 44.658 45.100 -0.793 0.000 1.199 1615 G HN 0.264 nan 8.290 nan 0.000 0.513 1616 F N -2.674 117.183 119.950 -0.156 0.000 2.781 1616 F HA -0.175 4.354 4.527 0.004 0.000 0.350 1616 F C 0.590 176.347 175.800 -0.071 0.000 1.048 1616 F CA 0.050 57.990 58.000 -0.100 0.000 1.134 1616 F CB -2.245 36.693 39.000 -0.102 0.000 1.440 1616 F HN 0.485 nan 8.300 nan 0.000 0.799 1617 N N 1.145 119.895 118.700 0.083 0.000 2.483 1617 N HA 0.466 5.209 4.740 0.004 0.000 0.269 1617 N C 0.882 176.439 175.510 0.079 0.000 1.209 1617 N CA -0.665 52.411 53.050 0.044 0.000 0.969 1617 N CB 0.686 39.207 38.487 0.057 0.000 1.173 1617 N HN 0.299 nan 8.380 nan 0.000 0.475 1628 Y N 0.282 120.755 120.300 0.289 0.000 2.527 1628 Y HA 0.512 5.065 4.550 0.004 0.000 0.247 1628 Y C 1.294 177.313 175.900 0.199 0.000 1.138 1628 Y CA 0.373 58.580 58.100 0.178 0.000 1.228 1628 Y CB 1.239 39.742 38.460 0.072 0.000 1.252 1628 Y HN 0.857 nan 8.280 nan 0.000 0.531 1629 G N 0.208 109.250 108.800 0.404 0.000 2.347 1629 G HA2 0.301 4.264 3.960 0.004 0.000 0.341 1629 G HA3 0.301 4.264 3.960 0.004 0.000 0.341 1629 G C -1.339 173.796 174.900 0.391 0.000 1.287 1629 G CA -0.557 44.772 45.100 0.381 0.000 0.984 1629 G HN 0.110 nan 8.290 nan 0.000 0.526 1630 K N -0.262 120.364 120.400 0.377 0.000 2.432 1630 K HA 0.835 5.157 4.320 0.004 0.000 0.226 1630 K C 0.602 177.333 176.600 0.217 0.000 1.057 1630 K CA 0.891 57.342 56.287 0.272 0.000 1.034 1630 K CB 0.933 33.553 32.500 0.200 0.000 1.561 1630 K HN 2.254 nan 8.250 nan 0.000 0.492 1631 G N -0.547 108.270 108.800 0.028 0.000 2.947 1631 G HA2 0.596 4.559 3.960 0.004 0.000 0.293 1631 G HA3 0.596 4.559 3.960 0.004 0.000 0.293 1631 G C -0.737 174.069 174.900 -0.155 0.000 1.243 1631 G CA -0.243 44.712 45.100 -0.243 0.000 0.802 1631 G HN 0.353 nan 8.290 nan 0.000 0.560 1632 T N 0.698 115.064 114.554 -0.314 0.000 2.799 1632 T HA 0.460 4.813 4.350 0.004 0.000 0.286 1632 T C -1.142 173.211 174.700 -0.578 0.000 0.973 1632 T CA 0.184 62.038 62.100 -0.410 0.000 1.035 1632 T CB 0.828 69.263 68.868 -0.722 0.000 0.932 1632 T HN 0.259 nan 8.240 nan 0.000 0.469 1633 Y N 2.277 122.225 120.300 -0.586 0.000 2.327 1633 Y HA 0.461 5.013 4.550 0.004 0.000 0.336 1633 Y C -0.188 175.340 175.900 -0.621 0.000 1.035 1633 Y CA -0.892 56.933 58.100 -0.458 0.000 1.165 1633 Y CB 0.578 38.872 38.460 -0.277 0.000 1.181 1633 Y HN 0.536 nan 8.280 nan 0.000 0.494 1634 F N 1.891 121.840 119.950 -0.002 0.000 2.508 1634 F HA 0.702 5.231 4.527 0.004 0.000 0.325 1634 F C 0.098 175.918 175.800 0.034 0.000 1.090 1634 F CA -1.097 56.927 58.000 0.040 0.000 0.945 1634 F CB 1.432 40.403 39.000 -0.047 0.000 1.156 1634 F HN 0.430 nan 8.300 nan 0.000 0.463 1635 A N 2.043 125.011 122.820 0.246 0.000 2.301 1635 A HA 0.564 4.886 4.320 0.004 0.000 0.312 1635 A C 0.703 178.387 177.584 0.168 0.000 1.182 1635 A CA -0.540 51.544 52.037 0.079 0.000 0.826 1635 A CB 0.923 19.968 19.000 0.075 0.000 1.134 1635 A HN 0.724 nan 8.150 nan 0.000 0.501 1636 V N 2.160 122.087 119.914 0.021 0.000 2.407 1636 V HA -0.121 4.001 4.120 0.004 0.000 0.248 1636 V C 0.686 176.899 176.094 0.199 0.000 1.055 1636 V CA 1.604 63.966 62.300 0.103 0.000 1.049 1636 V CB -0.681 31.147 31.823 0.009 0.000 0.662 1636 V HN 0.790 nan 8.190 nan 0.000 0.455 1637 N N -1.085 117.673 118.700 0.096 0.000 2.321 1637 N HA 0.483 5.226 4.740 0.004 0.000 0.299 1637 N C 0.815 176.315 175.510 -0.018 0.000 1.048 1637 N CA 0.391 53.498 53.050 0.095 0.000 0.836 1637 N CB 1.854 40.360 38.487 0.031 0.000 1.269 1637 N HN 0.096 nan 8.380 nan 0.000 0.486 1638 A N 2.286 124.825 122.820 -0.467 0.000 2.032 1638 A HA -0.268 4.055 4.320 0.004 0.000 0.221 1638 A C 1.662 178.969 177.584 -0.461 0.000 1.165 1638 A CA 1.977 53.401 52.037 -1.022 0.000 0.645 1638 A CB -0.544 17.506 19.000 -1.584 0.000 0.807 1638 A HN 0.814 nan 8.150 nan 0.000 0.453 1639 N N -1.681 116.881 118.700 -0.231 0.000 2.354 1639 N HA -0.134 4.609 4.740 0.004 0.000 0.179 1639 N C 1.434 177.000 175.510 0.093 0.000 1.021 1639 N CA 1.519 54.529 53.050 -0.067 0.000 0.887 1639 N CB -0.884 37.617 38.487 0.023 0.000 0.974 1639 N HN 0.581 nan 8.380 nan 0.000 0.437 1640 Y N 1.218 121.503 120.300 -0.025 0.000 2.128 1640 Y HA -0.168 4.384 4.550 0.004 0.000 0.284 1640 Y C 2.419 178.352 175.900 0.055 0.000 1.154 1640 Y CA 1.703 59.821 58.100 0.029 0.000 1.149 1640 Y CB -0.042 38.417 38.460 -0.003 0.000 0.976 1640 Y HN 0.093 nan 8.280 nan 0.000 0.505 1641 S N -0.506 115.300 115.700 0.178 0.000 2.428 1641 S HA -0.136 4.336 4.470 0.004 0.000 0.230 1641 S C 2.088 176.806 174.600 0.197 0.000 1.014 1641 S CA 0.721 59.001 58.200 0.133 0.000 0.957 1641 S CB -0.377 62.910 63.200 0.146 0.000 0.784 1641 S HN 0.505 nan 8.310 nan 0.000 0.499 1642 A N 1.866 124.752 122.820 0.109 0.000 2.119 1642 A HA 0.030 4.352 4.320 0.004 0.000 0.217 1642 A C 0.722 178.419 177.584 0.189 0.000 1.153 1642 A CA 0.208 52.311 52.037 0.109 0.000 0.692 1642 A CB -0.392 18.519 19.000 -0.148 0.000 0.799 1642 A HN 0.370 nan 8.150 nan 0.000 0.458 1643 N N 1.342 120.165 118.700 0.206 0.000 2.356 1643 N HA 0.036 4.778 4.740 0.004 0.000 0.252 1643 N C -0.283 175.240 175.510 0.022 0.000 1.241 1643 N CA 0.581 53.691 53.050 0.100 0.000 0.861 1643 N CB 0.482 38.987 38.487 0.030 0.000 1.075 1643 N HN 0.256 nan 8.380 nan 0.000 0.461 1644 D N -0.959 119.415 120.400 -0.042 0.000 2.349 1644 D HA -0.063 4.580 4.640 0.004 0.000 0.224 1644 D C 1.571 177.788 176.300 -0.138 0.000 1.029 1644 D CA 0.535 54.507 54.000 -0.047 0.000 0.879 1644 D CB -0.086 40.700 40.800 -0.022 0.000 0.906 1644 D HN 0.635 nan 8.370 nan 0.000 0.528 1645 T N -2.430 111.927 114.554 -0.328 0.000 3.023 1645 T HA -0.122 4.230 4.350 0.004 0.000 0.266 1645 T C 1.344 175.796 174.700 -0.414 0.000 1.093 1645 T CA 0.798 62.628 62.100 -0.451 0.000 1.129 1645 T CB -0.195 68.258 68.868 -0.692 0.000 0.899 1645 T HN 0.104 nan 8.240 nan 0.000 0.491 1646 Y N 2.415 122.702 120.300 -0.021 0.000 2.331 1646 Y HA 0.358 4.911 4.550 0.004 0.000 0.282 1646 Y C 2.091 177.991 175.900 -0.000 0.000 1.140 1646 Y CA -0.104 57.977 58.100 -0.033 0.000 1.198 1646 Y CB -0.444 37.980 38.460 -0.060 0.000 1.159 1646 Y HN 0.183 nan 8.280 nan 0.000 0.512 1647 S N 2.714 118.530 115.700 0.193 0.000 4.087 1647 S HA 0.240 4.712 4.470 0.004 0.000 0.213 1647 S C 0.098 174.725 174.600 0.045 0.000 1.415 1647 S CA -0.653 57.624 58.200 0.128 0.000 0.893 1647 S CB -0.641 62.642 63.200 0.139 0.000 1.529 1647 S HN 0.161 nan 8.310 nan 0.000 0.457 1648 R N 2.094 122.626 120.500 0.053 0.000 2.587 1648 R HA 0.035 4.378 4.340 0.004 0.000 0.268 1648 R C -2.585 173.708 176.300 -0.011 0.000 0.978 1648 R CA -0.590 55.521 56.100 0.018 0.000 1.097 1648 R CB -0.125 30.196 30.300 0.036 0.000 0.917 1648 R HN 0.316 nan 8.270 nan 0.000 0.414 1649 P HA 0.061 nan 4.420 nan 0.000 0.285 1649 P C -0.954 176.332 177.300 -0.023 0.000 1.259 1649 P CA -0.456 62.594 63.100 -0.083 0.000 0.794 1649 P CB 0.848 32.509 31.700 -0.065 0.000 0.940 1650 D N 2.022 122.415 120.400 -0.011 0.000 2.478 1650 D HA 0.131 4.774 4.640 0.004 0.000 0.274 1650 D C 1.211 177.511 176.300 -0.001 0.000 1.234 1650 D CA -0.618 53.396 54.000 0.023 0.000 1.069 1650 D CB 0.066 40.908 40.800 0.069 0.000 1.113 1650 D HN 0.230 nan 8.370 nan 0.000 0.571 1651 A N -0.056 122.768 122.820 0.007 0.000 1.986 1651 A HA -0.245 4.077 4.320 0.004 0.000 0.220 1651 A C 1.706 179.287 177.584 -0.005 0.000 1.171 1651 A CA 1.449 53.487 52.037 0.001 0.000 0.640 1651 A CB -0.776 18.227 19.000 0.005 0.000 0.811 1651 A HN 0.575 nan 8.150 nan 0.000 0.451 1652 N N -0.847 117.849 118.700 -0.008 0.000 2.467 1652 N HA 0.066 4.808 4.740 0.004 0.000 0.184 1652 N C 1.278 176.770 175.510 -0.031 0.000 1.106 1652 N CA 1.077 54.118 53.050 -0.015 0.000 0.892 1652 N CB -0.036 38.443 38.487 -0.012 0.000 0.969 1652 N HN 0.670 nan 8.380 nan 0.000 0.454 1653 G N 0.563 109.337 108.800 -0.043 0.000 2.166 1653 G HA2 -0.345 3.617 3.960 0.004 0.000 0.260 1653 G HA3 -0.345 3.617 3.960 0.004 0.000 0.260 1653 G C 0.152 174.975 174.900 -0.128 0.000 0.986 1653 G CA 0.253 45.317 45.100 -0.060 0.000 0.683 1653 G HN 0.283 nan 8.290 nan 0.000 0.527 1654 R N -0.333 120.068 120.500 -0.166 0.000 2.438 1654 R HA 0.632 4.974 4.340 0.004 0.000 0.287 1654 R C 0.570 176.491 176.300 -0.632 0.000 1.077 1654 R CA 0.183 56.099 56.100 -0.307 0.000 1.034 1654 R CB 1.030 31.215 30.300 -0.191 0.000 0.993 1654 R HN 0.596 nan 8.270 nan 0.000 0.459 1655 K N 1.095 120.907 120.400 -0.980 0.000 2.400 1655 K HA 0.538 4.861 4.320 0.004 0.000 0.246 1655 K C -0.801 174.932 176.600 -1.444 0.000 0.995 1655 K CA -0.998 54.494 56.287 -1.325 0.000 0.840 1655 K CB 1.849 33.574 32.500 -1.292 0.000 1.293 1655 K HN 0.695 nan 8.250 nan 0.000 0.445 1656 H N 0.036 118.854 119.070 -0.420 0.000 2.744 1656 H HA 0.419 4.977 4.556 0.004 0.000 0.339 1656 H C -1.292 174.077 175.328 0.067 0.000 1.004 1656 H CA -0.867 55.078 56.048 -0.172 0.000 1.257 1656 H CB 1.523 31.196 29.762 -0.148 0.000 1.552 1656 H HN 0.100 nan 8.280 nan 0.000 0.522 1657 V N 4.020 124.099 119.914 0.274 0.000 2.569 1657 V HA 0.152 4.274 4.120 0.004 0.000 0.301 1657 V C -0.852 175.410 176.094 0.281 0.000 1.044 1657 V CA -0.804 61.702 62.300 0.344 0.000 0.874 1657 V CB 1.564 33.645 31.823 0.430 0.000 1.002 1657 V HN 0.595 nan 8.190 nan 0.000 0.424 1658 Y N 3.643 124.206 120.300 0.439 0.000 2.309 1658 Y HA 0.367 4.920 4.550 0.004 0.000 0.327 1658 Y C -0.202 175.995 175.900 0.495 0.000 1.172 1658 Y CA 0.044 58.391 58.100 0.411 0.000 1.280 1658 Y CB 0.713 39.417 38.460 0.405 0.000 1.234 1658 Y HN 0.621 nan 8.280 nan 0.000 0.512 1659 Y N 3.378 123.913 120.300 0.391 0.000 2.417 1659 Y HA 0.560 5.113 4.550 0.004 0.000 0.336 1659 Y C -1.068 174.908 175.900 0.127 0.000 0.961 1659 Y CA -1.489 56.687 58.100 0.127 0.000 1.215 1659 Y CB 0.182 38.696 38.460 0.090 0.000 1.120 1659 Y HN 0.331 nan 8.280 nan 0.000 0.499 1660 V N 6.714 126.517 119.914 -0.185 0.000 2.581 1660 V HA 0.528 4.650 4.120 0.004 0.000 0.303 1660 V C -0.222 175.643 176.094 -0.383 0.000 1.041 1660 V CA -1.193 61.000 62.300 -0.178 0.000 0.907 1660 V CB 1.938 33.737 31.823 -0.040 0.000 0.994 1660 V HN 0.551 nan 8.190 nan 0.000 0.442 1661 R N 2.331 122.639 120.500 -0.320 0.000 2.196 1661 R HA 0.566 4.909 4.340 0.004 0.000 0.340 1661 R C -1.224 174.846 176.300 -0.384 0.000 1.043 1661 R CA -0.265 55.642 56.100 -0.320 0.000 0.883 1661 R CB 1.239 31.396 30.300 -0.239 0.000 1.078 1661 R HN 0.532 nan 8.270 nan 0.000 0.462 1662 V N 5.476 125.158 119.914 -0.386 0.000 2.448 1662 V HA 0.236 4.359 4.120 0.004 0.000 0.295 1662 V C 0.423 176.375 176.094 -0.236 0.000 1.025 1662 V CA -0.797 61.235 62.300 -0.446 0.000 0.859 1662 V CB 1.922 33.262 31.823 -0.804 0.000 0.988 1662 V HN 0.678 nan 8.190 nan 0.000 0.431 1663 L N 4.955 126.132 121.223 -0.077 0.000 2.384 1663 L HA 0.101 4.444 4.340 0.004 0.000 0.258 1663 L C 2.009 178.824 176.870 -0.090 0.000 1.266 1663 L CA 0.058 54.866 54.840 -0.052 0.000 1.162 1663 L CB 0.153 42.215 42.059 0.005 0.000 1.375 1663 L HN 1.002 nan 8.230 nan 0.000 0.420 1664 T N -1.330 113.107 114.554 -0.195 0.000 2.746 1664 T HA -0.050 4.302 4.350 0.004 0.000 0.267 1664 T C 1.485 176.226 174.700 0.068 0.000 1.039 1664 T CA 0.663 62.648 62.100 -0.192 0.000 1.142 1664 T CB -0.144 68.358 68.868 -0.610 0.000 0.866 1664 T HN 0.684 nan 8.240 nan 0.000 0.444 1665 G N 1.994 110.823 108.800 0.048 0.000 2.611 1665 G HA2 -0.277 3.686 3.960 0.004 0.000 0.301 1665 G HA3 -0.277 3.686 3.960 0.004 0.000 0.301 1665 G C -0.117 174.875 174.900 0.154 0.000 1.233 1665 G CA 0.203 45.350 45.100 0.079 0.000 0.993 1665 G HN 0.808 nan 8.290 nan 0.000 0.553 1666 I N 2.010 122.657 120.570 0.129 0.000 2.325 1666 I HA 0.556 4.728 4.170 0.004 0.000 0.291 1666 I C 0.212 176.507 176.117 0.297 0.000 1.019 1666 I CA -0.535 60.824 61.300 0.099 0.000 1.302 1666 I CB 0.692 38.724 38.000 0.054 0.000 1.401 1666 I HN 0.588 nan 8.210 nan 0.000 0.485 1667 Y N 3.552 123.968 120.300 0.193 0.000 2.602 1667 Y HA 0.877 5.429 4.550 0.004 0.000 0.342 1667 Y C -0.300 175.503 175.900 -0.161 0.000 1.029 1667 Y CA -1.107 57.049 58.100 0.094 0.000 1.080 1667 Y CB 1.608 40.175 38.460 0.178 0.000 1.284 1667 Y HN 0.419 nan 8.280 nan 0.000 0.485 1668 T N -1.266 113.205 114.554 -0.137 0.000 2.787 1668 T HA 0.375 4.727 4.350 0.004 0.000 0.297 1668 T C -1.775 172.796 174.700 -0.214 0.000 1.221 1668 T CA -0.842 61.000 62.100 -0.430 0.000 1.006 1668 T CB 0.621 68.898 68.868 -0.985 0.000 1.328 1668 T HN 0.857 nan 8.240 nan 0.000 0.509 1669 H N 0.023 119.036 119.070 -0.095 0.000 2.929 1669 H HA 0.467 5.026 4.556 0.004 0.000 0.317 1669 H C 0.909 176.236 175.328 -0.001 0.000 1.031 1669 H CA -0.120 55.919 56.048 -0.015 0.000 1.466 1669 H CB 0.649 30.423 29.762 0.020 0.000 1.482 1669 H HN 0.721 nan 8.280 nan 0.000 0.561 1670 G N 2.459 111.389 108.800 0.216 0.000 2.434 1670 G HA2 0.265 4.227 3.960 0.004 0.000 0.330 1670 G HA3 0.265 4.227 3.960 0.004 0.000 0.330 1670 G C -0.642 174.377 174.900 0.198 0.000 1.155 1670 G CA -0.860 44.356 45.100 0.192 0.000 0.917 1670 G HN 0.808 nan 8.290 nan 0.000 0.493 1671 N N -1.283 117.464 118.700 0.078 0.000 2.509 1671 N HA 0.137 4.879 4.740 0.004 0.000 0.280 1671 N C 0.707 176.183 175.510 -0.057 0.000 1.306 1671 N CA -0.612 52.398 53.050 -0.066 0.000 0.782 1671 N CB 1.144 39.511 38.487 -0.201 0.000 1.493 1671 N HN 0.656 nan 8.380 nan 0.000 0.498 1672 H N -1.365 117.726 119.070 0.036 0.000 2.489 1672 H HA -0.044 4.514 4.556 0.004 0.000 0.295 1672 H C 0.964 176.335 175.328 0.071 0.000 1.082 1672 H CA 1.475 57.561 56.048 0.063 0.000 1.295 1672 H CB -0.467 29.307 29.762 0.020 0.000 1.380 1672 H HN 0.550 nan 8.280 nan 0.000 0.548 1673 S N 0.595 116.252 115.700 -0.072 0.000 2.767 1673 S HA 0.216 4.689 4.470 0.004 0.000 0.253 1673 S C -0.091 174.514 174.600 0.009 0.000 1.082 1673 S CA -0.713 57.510 58.200 0.039 0.000 1.148 1673 S CB -0.904 62.268 63.200 -0.047 0.000 0.808 1673 S HN 0.348 nan 8.310 nan 0.000 0.466 1674 L N 1.361 122.610 121.223 0.042 0.000 2.318 1674 L HA 0.529 4.871 4.340 0.004 0.000 0.277 1674 L C 0.682 177.543 176.870 -0.015 0.000 1.008 1674 L CA -0.441 54.372 54.840 -0.045 0.000 0.846 1674 L CB 1.318 43.334 42.059 -0.072 0.000 1.220 1674 L HN 0.251 nan 8.230 nan 0.000 0.423 1675 I N 2.591 123.108 120.570 -0.087 0.000 2.852 1675 I HA -0.012 4.160 4.170 0.004 0.000 0.264 1675 I C 0.610 176.580 176.117 -0.245 0.000 1.179 1675 I CA 0.568 61.844 61.300 -0.041 0.000 1.480 1675 I CB 0.566 38.559 38.000 -0.012 0.000 1.111 1675 I HN 0.441 nan 8.210 nan 0.000 0.441 1676 V N -3.883 115.718 119.914 -0.521 0.000 3.156 1676 V HA 0.599 4.721 4.120 0.004 0.000 0.310 1676 V C -2.922 172.581 176.094 -0.986 0.000 1.234 1676 V CA -2.405 59.427 62.300 -0.780 0.000 1.065 1676 V CB 0.947 32.615 31.823 -0.258 0.000 1.088 1676 V HN -0.237 nan 8.190 nan 0.000 0.451 1677 P HA 0.449 nan 4.420 nan 0.000 0.275 1677 P C -2.791 174.472 177.300 -0.062 0.000 1.228 1677 P CA -1.358 61.571 63.100 -0.285 0.000 0.786 1677 P CB -0.240 31.513 31.700 0.088 0.000 0.927 1678 P HA 0.013 nan 4.420 nan 0.000 0.268 1678 P C -0.087 177.350 177.300 0.229 0.000 1.208 1678 P CA 0.089 63.252 63.100 0.105 0.000 0.777 1678 P CB 0.141 31.899 31.700 0.097 0.000 0.875 1679 S N 1.318 117.093 115.700 0.126 0.000 2.579 1679 S HA 0.128 4.601 4.470 0.004 0.000 0.275 1679 S C 0.928 175.562 174.600 0.057 0.000 1.345 1679 S CA -0.336 57.899 58.200 0.058 0.000 1.031 1679 S CB 0.650 63.862 63.200 0.019 0.000 0.892 1679 S HN 0.316 nan 8.310 nan 0.000 0.529 1680 K N 1.278 121.559 120.400 -0.197 0.000 2.228 1680 K HA 0.005 4.328 4.320 0.004 0.000 0.202 1680 K C 0.303 176.845 176.600 -0.096 0.000 1.051 1680 K CA 0.726 56.782 56.287 -0.385 0.000 0.960 1680 K CB -0.295 31.841 32.500 -0.606 0.000 0.743 1680 K HN 0.864 nan 8.250 nan 0.000 0.458 1681 N N -0.937 117.729 118.700 -0.057 0.000 2.396 1681 N HA 0.157 4.900 4.740 0.004 0.000 0.275 1681 N C -2.885 172.622 175.510 -0.004 0.000 1.218 1681 N CA -1.751 51.288 53.050 -0.018 0.000 0.812 1681 N CB 1.604 40.071 38.487 -0.033 0.000 1.592 1681 N HN -0.357 nan 8.380 nan 0.000 0.480 1682 P HA 0.064 nan 4.420 nan 0.000 0.231 1682 P C 1.404 178.704 177.300 -0.000 0.000 1.168 1682 P CA 1.746 64.850 63.100 0.007 0.000 0.779 1682 P CB 0.246 31.953 31.700 0.012 0.000 0.844 1683 Q N 1.140 120.937 119.800 -0.006 0.000 1.994 1683 Q HA -0.083 4.259 4.340 0.004 0.000 0.198 1683 Q C 1.185 177.178 176.000 -0.012 0.000 0.976 1683 Q CA 1.559 57.357 55.803 -0.009 0.000 0.828 1683 Q CB -1.406 27.325 28.738 -0.011 0.000 0.894 1683 Q HN 0.402 nan 8.270 nan 0.000 0.432 1684 N N -0.091 118.598 118.700 -0.018 0.000 2.898 1684 N HA 0.253 4.995 4.740 0.004 0.000 0.245 1684 N C -2.820 172.676 175.510 -0.022 0.000 1.185 1684 N CA -2.027 51.011 53.050 -0.020 0.000 0.879 1684 N CB 1.502 39.973 38.487 -0.026 0.000 1.157 1684 N HN 0.038 nan 8.380 nan 0.000 0.503 1685 P HA -0.069 nan 4.420 nan 0.000 0.240 1685 P C 1.184 178.478 177.300 -0.009 0.000 1.186 1685 P CA 1.023 64.118 63.100 -0.008 0.000 0.755 1685 P CB 0.018 31.719 31.700 0.001 0.000 0.870 1686 T N -4.830 109.713 114.554 -0.017 0.000 2.894 1686 T HA -0.061 4.291 4.350 0.004 0.000 0.258 1686 T C 0.849 175.534 174.700 -0.026 0.000 1.043 1686 T CA 0.422 62.512 62.100 -0.016 0.000 1.141 1686 T CB -0.700 68.156 68.868 -0.019 0.000 0.873 1686 T HN -0.024 nan 8.240 nan 0.000 0.449 1687 D N 1.561 121.934 120.400 -0.045 0.000 2.352 1687 D HA 0.339 4.981 4.640 0.004 0.000 0.245 1687 D C 0.002 176.246 176.300 -0.093 0.000 1.224 1687 D CA -0.410 53.549 54.000 -0.068 0.000 0.879 1687 D CB 0.045 40.795 40.800 -0.084 0.000 1.057 1687 D HN 0.385 nan 8.370 nan 0.000 0.491 1688 L N 2.585 123.775 121.223 -0.055 0.000 2.544 1688 L HA 0.399 4.741 4.340 0.004 0.000 0.256 1688 L C 0.448 177.265 176.870 -0.088 0.000 1.097 1688 L CA -1.191 53.633 54.840 -0.026 0.000 0.812 1688 L CB 0.194 42.308 42.059 0.092 0.000 1.440 1688 L HN 0.317 nan 8.230 nan 0.000 0.496 1689 Y N -0.504 119.829 120.300 0.055 0.000 2.289 1689 Y HA 0.028 4.581 4.550 0.004 0.000 0.332 1689 Y C 1.097 177.079 175.900 0.138 0.000 1.324 1689 Y CA -0.170 57.978 58.100 0.080 0.000 1.478 1689 Y CB 0.461 38.974 38.460 0.088 0.000 1.378 1689 Y HN 0.472 nan 8.280 nan 0.000 0.558 1690 D N -1.165 119.439 120.400 0.339 0.000 2.277 1690 D HA 0.053 4.696 4.640 0.004 0.000 0.209 1690 D C 0.543 177.045 176.300 0.337 0.000 0.970 1690 D CA 0.917 55.087 54.000 0.283 0.000 0.874 1690 D CB 0.584 41.498 40.800 0.190 0.000 0.982 1690 D HN 0.457 nan 8.370 nan 0.000 0.504 1691 T N -0.783 113.989 114.554 0.363 0.000 2.661 1691 T HA 0.466 4.819 4.350 0.004 0.000 0.305 1691 T C -1.936 172.964 174.700 0.333 0.000 1.441 1691 T CA -0.664 61.645 62.100 0.348 0.000 0.999 1691 T CB 1.378 70.382 68.868 0.228 0.000 1.650 1691 T HN -0.136 nan 8.240 nan 0.000 0.489 1692 V N -0.513 119.553 119.914 0.253 0.000 3.007 1692 V HA 0.971 5.094 4.120 0.004 0.000 0.311 1692 V C -0.342 175.694 176.094 -0.098 0.000 1.120 1692 V CA -0.464 61.910 62.300 0.123 0.000 0.980 1692 V CB 1.425 33.356 31.823 0.179 0.000 1.033 1692 V HN 1.014 nan 8.190 nan 0.000 0.429 1693 T N -0.074 114.365 114.554 -0.191 0.000 2.831 1693 T HA 0.411 4.763 4.350 0.004 0.000 0.287 1693 T C 0.294 174.790 174.700 -0.339 0.000 1.070 1693 T CA 0.317 62.109 62.100 -0.514 0.000 1.010 1693 T CB 1.978 70.349 68.868 -0.829 0.000 1.264 1693 T HN 1.017 nan 8.240 nan 0.000 0.532 1694 D N 0.793 120.892 120.400 -0.502 0.000 2.289 1694 D HA 0.053 4.696 4.640 0.004 0.000 0.207 1694 D C 0.342 176.633 176.300 -0.015 0.000 0.966 1694 D CA 0.391 54.210 54.000 -0.302 0.000 0.868 1694 D CB 0.062 40.610 40.800 -0.420 0.000 0.943 1694 D HN 0.381 nan 8.370 nan 0.000 0.514 1695 N N 0.247 118.962 118.700 0.024 0.000 3.063 1695 N HA -0.051 4.691 4.740 0.004 0.000 0.242 1695 N C 0.541 176.172 175.510 0.202 0.000 1.146 1695 N CA -0.089 53.073 53.050 0.186 0.000 0.974 1695 N CB 1.405 39.941 38.487 0.082 0.000 1.584 1695 N HN -0.147 nan 8.380 nan 0.000 0.636 1696 V N 2.081 122.161 119.914 0.276 0.000 2.515 1696 V HA -0.043 4.080 4.120 0.004 0.000 0.250 1696 V C 1.206 177.308 176.094 0.014 0.000 1.058 1696 V CA 1.703 64.049 62.300 0.077 0.000 1.064 1696 V CB -0.816 30.831 31.823 -0.294 0.000 0.675 1696 V HN 0.665 nan 8.190 nan 0.000 0.461 1697 H N -0.947 118.252 119.070 0.215 0.000 2.548 1697 H HA 0.327 4.886 4.556 0.004 0.000 0.265 1697 H C 0.963 176.438 175.328 0.245 0.000 0.969 1697 H CA 1.114 57.271 56.048 0.183 0.000 1.155 1697 H CB -0.018 29.824 29.762 0.133 0.000 1.394 1697 H HN 0.686 nan 8.280 nan 0.000 0.570 1698 H N -0.600 118.569 119.070 0.164 0.000 3.212 1698 H HA 0.149 4.707 4.556 0.004 0.000 0.214 1698 H C -2.997 172.340 175.328 0.015 0.000 1.287 1698 H CA -1.701 54.405 56.048 0.097 0.000 1.391 1698 H CB 0.628 30.448 29.762 0.096 0.000 2.270 1698 H HN 0.149 nan 8.280 nan 0.000 0.582 1699 P HA 0.045 nan 4.420 nan 0.000 0.272 1699 P C 0.453 177.515 177.300 -0.395 0.000 1.223 1699 P CA 0.157 63.054 63.100 -0.340 0.000 0.784 1699 P CB 1.229 32.562 31.700 -0.612 0.000 0.923 1700 S N 0.232 115.654 115.700 -0.463 0.000 2.666 1700 S HA 0.391 4.863 4.470 0.004 0.000 0.239 1700 S C 0.033 174.285 174.600 -0.580 0.000 1.031 1700 S CA -0.252 57.653 58.200 -0.492 0.000 1.015 1700 S CB -0.515 62.390 63.200 -0.492 0.000 0.981 1700 S HN 0.367 nan 8.310 nan 0.000 0.547 1701 L N -1.979 118.886 121.223 -0.596 0.000 2.556 1701 L HA 0.875 5.218 4.340 0.004 0.000 0.257 1701 L C -1.785 174.659 176.870 -0.710 0.000 0.955 1701 L CA -1.119 53.439 54.840 -0.470 0.000 0.850 1701 L CB 0.522 42.370 42.059 -0.352 0.000 1.398 1701 L HN -0.011 nan 8.230 nan 0.000 0.412 1702 F N 1.220 121.008 119.950 -0.270 0.000 2.546 1702 F HA 0.849 5.379 4.527 0.004 0.000 0.320 1702 F C -0.241 175.382 175.800 -0.296 0.000 1.076 1702 F CA -1.018 56.807 58.000 -0.291 0.000 0.928 1702 F CB 2.682 41.532 39.000 -0.250 0.000 1.189 1702 F HN 0.329 nan 8.300 nan 0.000 0.465 1703 V N 2.579 122.352 119.914 -0.235 0.000 2.376 1703 V HA 0.709 4.831 4.120 0.004 0.000 0.287 1703 V C -0.260 175.520 176.094 -0.522 0.000 1.015 1703 V CA -0.762 61.209 62.300 -0.550 0.000 0.834 1703 V CB 1.224 32.535 31.823 -0.854 0.000 1.001 1703 V HN 0.890 nan 8.190 nan 0.000 0.428 1704 A N 3.968 126.563 122.820 -0.375 0.000 2.295 1704 A HA 0.873 5.196 4.320 0.004 0.000 0.318 1704 A C -0.315 176.908 177.584 -0.601 0.000 1.134 1704 A CA -0.192 51.679 52.037 -0.277 0.000 0.827 1704 A CB 0.583 19.611 19.000 0.047 0.000 1.136 1704 A HN 0.754 nan 8.150 nan 0.000 0.493 1705 F N -0.560 119.307 119.950 -0.138 0.000 2.729 1705 F HA 0.329 4.859 4.527 0.004 0.000 0.315 1705 F C -0.755 174.725 175.800 -0.534 0.000 1.102 1705 F CA -0.117 57.669 58.000 -0.356 0.000 1.204 1705 F CB 0.291 38.973 39.000 -0.530 0.000 1.052 1705 F HN 0.446 nan 8.300 nan 0.000 0.551 1706 Y N -0.250 120.159 120.300 0.183 0.000 2.570 1706 Y HA 0.316 4.868 4.550 0.004 0.000 0.345 1706 Y C 0.921 176.857 175.900 0.060 0.000 1.014 1706 Y CA -1.730 56.445 58.100 0.125 0.000 1.063 1706 Y CB 0.836 39.376 38.460 0.132 0.000 1.272 1706 Y HN -0.253 nan 8.280 nan 0.000 0.477 1707 D N 0.272 120.778 120.400 0.176 0.000 2.312 1707 D HA -0.102 4.540 4.640 0.004 0.000 0.211 1707 D C -0.189 175.907 176.300 -0.341 0.000 0.964 1707 D CA 1.641 55.555 54.000 -0.144 0.000 0.877 1707 D CB 0.110 40.723 40.800 -0.312 0.000 0.924 1707 D HN 0.475 nan 8.370 nan 0.000 0.515 1708 Y N 0.005 120.408 120.300 0.172 0.000 2.629 1708 Y HA 0.293 4.845 4.550 0.004 0.000 0.282 1708 Y C 1.187 177.213 175.900 0.209 0.000 0.994 1708 Y CA -0.391 57.804 58.100 0.158 0.000 1.126 1708 Y CB 0.320 38.845 38.460 0.108 0.000 1.187 1708 Y HN -0.164 nan 8.280 nan 0.000 0.600 1709 Q N 0.302 120.282 119.800 0.300 0.000 2.319 1709 Q HA 0.489 4.832 4.340 0.004 0.000 0.202 1709 Q C 0.236 176.343 176.000 0.179 0.000 0.896 1709 Q CA 0.033 55.989 55.803 0.254 0.000 0.942 1709 Q CB 0.878 29.726 28.738 0.183 0.000 1.083 1709 Q HN 0.375 nan 8.270 nan 0.000 0.510 1710 A N 0.232 123.113 122.820 0.102 0.000 2.515 1710 A HA 0.575 4.898 4.320 0.004 0.000 0.298 1710 A C -2.137 175.335 177.584 -0.187 0.000 1.059 1710 A CA -0.492 51.457 52.037 -0.147 0.000 0.698 1710 A CB 1.114 20.035 19.000 -0.131 0.000 1.289 1710 A HN 0.208 nan 8.150 nan 0.000 0.404 1711 Y N 2.492 122.440 120.300 -0.587 0.000 2.338 1711 Y HA 0.582 5.134 4.550 0.004 0.000 0.333 1711 Y C -2.508 173.258 175.900 -0.222 0.000 0.968 1711 Y CA -2.422 55.433 58.100 -0.407 0.000 1.123 1711 Y CB 2.633 40.776 38.460 -0.528 0.000 1.165 1711 Y HN 0.449 nan 8.280 nan 0.000 0.452 1712 P HA 0.089 nan 4.420 nan 0.000 0.230 1712 P C 0.433 177.510 177.300 -0.371 0.000 1.791 1712 P CA 0.452 63.269 63.100 -0.470 0.000 1.020 1712 P CB 0.280 31.509 31.700 -0.785 0.000 1.977 1713 E N 0.814 120.880 120.200 -0.224 0.000 2.085 1713 E HA -0.164 4.188 4.350 0.004 0.000 0.194 1713 E C -0.281 176.040 176.600 -0.464 0.000 0.994 1713 E CA 1.248 57.466 56.400 -0.302 0.000 0.801 1713 E CB 0.053 29.526 29.700 -0.377 0.000 0.743 1713 E HN 0.315 nan 8.360 nan 0.000 0.453 1714 Y N -0.815 119.579 120.300 0.156 0.000 2.462 1714 Y HA 0.419 4.972 4.550 0.005 0.000 0.346 1714 Y C -0.649 175.370 175.900 0.198 0.000 0.976 1714 Y CA -1.150 57.048 58.100 0.163 0.000 1.044 1714 Y CB 1.546 40.109 38.460 0.172 0.000 1.230 1714 Y HN -0.080 nan 8.280 nan 0.000 0.455 1715 L N 4.403 125.754 121.223 0.212 0.000 2.298 1715 L HA 0.609 4.951 4.340 0.004 0.000 0.284 1715 L C -1.127 175.727 176.870 -0.027 0.000 1.013 1715 L CA -0.700 54.103 54.840 -0.061 0.000 0.824 1715 L CB 0.564 42.490 42.059 -0.221 0.000 1.221 1715 L HN 0.529 nan 8.230 nan 0.000 0.418 1716 I N 4.349 124.894 120.570 -0.042 0.000 2.331 1716 I HA 0.320 4.493 4.170 0.004 0.000 0.292 1716 I C -0.087 176.019 176.117 -0.018 0.000 0.998 1716 I CA -0.228 61.010 61.300 -0.103 0.000 1.267 1716 I CB 1.328 39.148 38.000 -0.300 0.000 1.386 1716 I HN 0.537 nan 8.210 nan 0.000 0.476 1717 T N 7.224 121.759 114.554 -0.032 0.000 2.772 1717 T HA 0.604 4.956 4.350 0.004 0.000 0.288 1717 T C -0.488 174.198 174.700 -0.025 0.000 0.994 1717 T CA -0.396 61.665 62.100 -0.065 0.000 0.951 1717 T CB 0.419 69.267 68.868 -0.032 0.000 0.933 1717 T HN 0.407 nan 8.240 nan 0.000 0.447 1718 F N 0.904 120.728 119.950 -0.209 0.000 2.640 1718 F HA 0.880 5.409 4.527 0.004 0.000 0.324 1718 F C 0.677 176.449 175.800 -0.047 0.000 1.077 1718 F CA -1.567 56.357 58.000 -0.127 0.000 0.965 1718 F CB 1.785 40.687 39.000 -0.165 0.000 1.351 1718 F HN 0.322 nan 8.300 nan 0.000 0.487 1719 R N 1.147 121.778 120.500 0.218 0.000 2.444 1719 R HA 0.485 4.828 4.340 0.004 0.000 0.201 1719 R C 0.298 176.763 176.300 0.275 0.000 0.861 1719 R CA 1.264 57.435 56.100 0.119 0.000 1.034 1719 R CB 0.022 30.374 30.300 0.086 0.000 1.347 1719 R HN 1.205 nan 8.270 nan 0.000 0.659 1720 K N 0.000 120.682 120.400 0.470 0.000 2.780 1720 K HA 0.000 4.322 4.320 0.004 0.000 0.191 1720 K CA 0.000 56.488 56.287 0.335 0.000 0.838 1720 K CB 0.000 32.724 32.500 0.374 0.000 1.064 1720 K HN 0.000 nan 8.250 nan 0.000 0.543