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_C 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 0.047 0.000 0.838 1532 K CB 0.000 32.519 32.500 0.032 0.000 1.064 1533 Q N 3.089 122.920 119.800 0.050 0.000 2.569 1533 Q HA 0.240 4.581 4.340 0.002 0.000 0.226 1533 Q C -0.683 175.361 176.000 0.074 0.000 1.136 1533 Q CA 0.219 56.055 55.803 0.055 0.000 0.947 1533 Q CB 0.858 29.619 28.738 0.040 0.000 1.218 1533 Q HN 0.081 nan 8.270 nan 0.000 0.547 1534 Q N 2.126 121.982 119.800 0.092 0.000 2.600 1534 Q HA 0.102 4.443 4.340 0.002 0.000 0.276 1534 Q C -0.353 175.762 176.000 0.190 0.000 1.006 1534 Q CA -0.242 55.635 55.803 0.124 0.000 0.942 1534 Q CB 0.117 28.921 28.738 0.109 0.000 1.383 1534 Q HN 0.551 nan 8.270 nan 0.000 0.414 1535 N N 1.336 120.130 118.700 0.156 0.000 2.267 1535 N HA 0.136 4.877 4.740 0.002 0.000 0.226 1535 N C -0.279 175.378 175.510 0.246 0.000 1.314 1535 N CA 0.707 53.848 53.050 0.153 0.000 0.887 1535 N CB 0.360 38.858 38.487 0.018 0.000 1.120 1535 N HN 0.178 nan 8.380 nan 0.000 0.440 1536 F N -2.324 117.629 119.950 0.005 0.000 2.741 1536 F HA 0.572 5.100 4.527 0.002 0.000 0.311 1536 F C -1.188 174.614 175.800 0.002 0.000 1.149 1536 F CA -1.535 56.469 58.000 0.007 0.000 0.930 1536 F CB 0.503 39.500 39.000 -0.005 0.000 1.312 1536 F HN 0.526 nan 8.300 nan 0.000 0.450 1537 C N 0.485 119.857 119.300 0.121 0.000 2.707 1537 C HA 0.927 5.388 4.460 0.002 0.000 0.313 1537 C C -0.744 174.349 174.990 0.172 0.000 1.209 1537 C CA -1.144 57.889 59.018 0.026 0.000 1.635 1537 C CB 0.950 28.687 27.740 -0.005 0.000 2.206 1537 C HN 0.840 nan 8.230 nan 0.000 0.485 1538 V N 2.782 122.772 119.914 0.126 0.000 2.313 1538 V HA 0.447 4.568 4.120 0.002 0.000 0.278 1538 V C -0.092 176.054 176.094 0.088 0.000 1.017 1538 V CA -0.218 62.168 62.300 0.143 0.000 0.823 1538 V CB 1.069 32.993 31.823 0.168 0.000 1.010 1538 V HN 0.814 nan 8.190 nan 0.000 0.443 1539 V N 4.139 124.103 119.914 0.084 0.000 2.383 1539 V HA 0.336 4.457 4.120 0.002 0.000 0.275 1539 V C 0.309 176.459 176.094 0.094 0.000 1.036 1539 V CA -0.573 61.772 62.300 0.074 0.000 0.889 1539 V CB 1.562 33.424 31.823 0.064 0.000 0.985 1539 V HN 0.948 nan 8.190 nan 0.000 0.459 1540 E N 4.509 124.761 120.200 0.087 0.000 2.259 1540 E HA 0.356 4.707 4.350 0.002 0.000 0.281 1540 E C -0.724 175.952 176.600 0.127 0.000 1.037 1540 E CA -0.493 55.970 56.400 0.104 0.000 0.854 1540 E CB 0.764 30.515 29.700 0.086 0.000 1.051 1540 E HN 0.593 nan 8.360 nan 0.000 0.409 1541 L N 4.680 126.010 121.223 0.179 0.000 2.380 1541 L HA 0.129 4.470 4.340 0.002 0.000 0.273 1541 L C 0.041 177.059 176.870 0.248 0.000 1.138 1541 L CA -0.638 54.344 54.840 0.238 0.000 0.832 1541 L CB 0.373 42.615 42.059 0.306 0.000 1.124 1541 L HN 0.518 nan 8.230 nan 0.000 0.454 1542 L N 6.716 128.021 121.223 0.137 0.000 2.313 1542 L HA 0.358 4.699 4.340 0.002 0.000 0.282 1542 L C -2.125 174.607 176.870 -0.230 0.000 1.092 1542 L CA -1.752 53.085 54.840 -0.005 0.000 0.831 1542 L CB 0.475 42.529 42.059 -0.009 0.000 1.159 1542 L HN 0.273 nan 8.230 nan 0.000 0.442 1543 P HA 0.087 nan 4.420 nan 0.000 0.262 1543 P C -0.336 176.709 177.300 -0.425 0.000 1.182 1543 P CA 0.430 62.995 63.100 -0.891 0.000 0.761 1543 P CB 0.444 31.829 31.700 -0.526 0.000 0.795 1544 S N -0.418 115.066 115.700 -0.360 0.000 3.895 1544 S HA -0.089 4.382 4.470 0.002 0.000 0.301 1544 S C -0.365 174.188 174.600 -0.078 0.000 1.137 1544 S CA 0.227 58.337 58.200 -0.149 0.000 0.830 1544 S CB -1.930 61.205 63.200 -0.109 0.000 0.892 1544 S HN 0.584 nan 8.310 nan 0.000 0.562 1545 D N 0.222 120.597 120.400 -0.042 0.000 2.575 1545 D HA 0.491 5.132 4.640 0.002 0.000 0.236 1545 D C -1.252 175.106 176.300 0.095 0.000 1.075 1545 D CA -1.668 52.360 54.000 0.048 0.000 0.860 1545 D CB 1.565 42.422 40.800 0.094 0.000 1.475 1545 D HN 0.013 nan 8.370 nan 0.000 0.474 1546 P HA -0.186 nan 4.420 nan 0.000 0.211 1546 P C 1.102 178.454 177.300 0.087 0.000 1.179 1546 P CA 1.194 64.340 63.100 0.076 0.000 0.910 1546 P CB 0.620 32.358 31.700 0.064 0.000 0.785 1547 E N -1.346 118.910 120.200 0.093 0.000 2.097 1547 E HA -0.238 4.113 4.350 0.002 0.000 0.196 1547 E C 2.248 178.847 176.600 -0.001 0.000 1.000 1547 E CA 1.000 57.442 56.400 0.069 0.000 0.804 1547 E CB -0.537 29.242 29.700 0.133 0.000 0.740 1547 E HN 0.239 nan 8.360 nan 0.000 0.454 1548 Y N 0.831 121.103 120.300 -0.046 0.000 2.109 1548 Y HA -0.250 4.300 4.550 0.001 0.000 0.285 1548 Y C 2.219 178.079 175.900 -0.066 0.000 1.131 1548 Y CA 1.982 60.042 58.100 -0.068 0.000 1.121 1548 Y CB -0.225 38.221 38.460 -0.024 0.000 0.987 1548 Y HN 0.042 nan 8.280 nan 0.000 0.495 1549 N N -0.679 118.199 118.700 0.298 0.000 2.149 1549 N HA -0.183 4.558 4.740 0.002 0.000 0.188 1549 N C 1.667 177.214 175.510 0.062 0.000 1.019 1549 N CA 2.097 55.266 53.050 0.199 0.000 0.857 1549 N CB -0.422 38.144 38.487 0.133 0.000 0.997 1549 N HN 0.372 nan 8.380 nan 0.000 0.426 1550 T N -0.520 114.048 114.554 0.023 0.000 2.652 1550 T HA -0.113 4.238 4.350 0.002 0.000 0.267 1550 T C 1.970 176.636 174.700 -0.057 0.000 1.039 1550 T CA 1.486 63.587 62.100 0.002 0.000 1.153 1550 T CB -0.509 68.370 68.868 0.018 0.000 0.863 1550 T HN -0.004 nan 8.240 nan 0.000 0.428 1551 V N 1.834 121.639 119.914 -0.182 0.000 2.295 1551 V HA -0.167 3.954 4.120 0.002 0.000 0.246 1551 V C 2.932 178.901 176.094 -0.208 0.000 1.049 1551 V CA 1.669 63.798 62.300 -0.284 0.000 1.024 1551 V CB -1.376 30.156 31.823 -0.486 0.000 0.648 1551 V HN 0.543 nan 8.190 nan 0.000 0.447 1552 A N -0.024 122.666 122.820 -0.217 0.000 1.917 1552 A HA -0.271 4.050 4.320 0.002 0.000 0.219 1552 A C 2.441 180.041 177.584 0.027 0.000 1.182 1552 A CA 2.529 54.511 52.037 -0.091 0.000 0.633 1552 A CB -0.878 18.115 19.000 -0.012 0.000 0.819 1552 A HN 0.536 nan 8.150 nan 0.000 0.448 1553 S N -0.301 115.408 115.700 0.015 0.000 2.444 1553 S HA -0.210 4.261 4.470 0.002 0.000 0.225 1553 S C 2.112 176.723 174.600 0.020 0.000 1.042 1553 S CA 1.888 60.105 58.200 0.027 0.000 1.132 1553 S CB -0.469 62.749 63.200 0.030 0.000 1.099 1553 S HN 0.591 nan 8.310 nan 0.000 0.417 1554 K N 0.573 120.983 120.400 0.017 0.000 2.127 1554 K HA -0.123 4.198 4.320 0.002 0.000 0.208 1554 K C 1.720 178.356 176.600 0.059 0.000 1.047 1554 K CA 1.498 57.817 56.287 0.054 0.000 0.927 1554 K CB -1.082 31.429 32.500 0.018 0.000 0.716 1554 K HN 0.495 nan 8.250 nan 0.000 0.450 1555 F N 2.393 122.269 119.950 -0.123 0.000 2.031 1555 F HA -0.144 4.384 4.527 0.002 0.000 0.295 1555 F C 1.848 177.468 175.800 -0.300 0.000 1.133 1555 F CA 1.734 59.531 58.000 -0.338 0.000 1.188 1555 F CB -0.578 38.221 39.000 -0.334 0.000 0.974 1555 F HN 0.112 nan 8.300 nan 0.000 0.473 1556 N N 0.707 119.338 118.700 -0.115 0.000 2.503 1556 N HA -0.214 4.527 4.740 0.002 0.000 0.189 1556 N C 1.624 177.016 175.510 -0.196 0.000 1.048 1556 N CA 0.866 53.813 53.050 -0.170 0.000 0.905 1556 N CB -0.540 37.949 38.487 0.002 0.000 0.951 1556 N HN 0.571 nan 8.380 nan 0.000 0.446 1557 Q N -0.630 119.064 119.800 -0.176 0.000 2.364 1557 Q HA -0.067 4.274 4.340 0.002 0.000 0.207 1557 Q C 0.904 176.825 176.000 -0.132 0.000 0.970 1557 Q CA 1.376 57.115 55.803 -0.107 0.000 0.888 1557 Q CB 0.236 28.945 28.738 -0.048 0.000 0.951 1557 Q HN 0.538 nan 8.270 nan 0.000 0.469 1558 T N -6.288 108.113 114.554 -0.255 0.000 3.191 1558 T HA 0.146 4.497 4.350 0.002 0.000 0.285 1558 T C 0.521 175.049 174.700 -0.287 0.000 0.887 1558 T CA -0.285 61.705 62.100 -0.184 0.000 0.881 1558 T CB -0.078 68.701 68.868 -0.148 0.000 1.217 1558 T HN 0.148 nan 8.240 nan 0.000 0.591 1559 C N 3.215 122.142 119.300 -0.622 0.000 2.660 1559 C HA 0.517 4.978 4.460 0.002 0.000 0.265 1559 C C 2.276 176.900 174.990 -0.610 0.000 1.573 1559 C CA -0.045 58.478 59.018 -0.826 0.000 1.751 1559 C CB -1.247 25.526 27.740 -1.612 0.000 3.033 1559 C HN 0.738 nan 8.230 nan 0.000 0.511 1560 S N 0.763 116.203 115.700 -0.434 0.000 2.402 1560 S HA -0.211 4.260 4.470 0.002 0.000 0.229 1560 S C 1.175 175.685 174.600 -0.150 0.000 1.021 1560 S CA 1.447 59.539 58.200 -0.180 0.000 0.974 1560 S CB -0.753 62.404 63.200 -0.071 0.000 0.800 1560 S HN 0.906 nan 8.310 nan 0.000 0.484 1561 H N -0.248 118.752 119.070 -0.118 0.000 2.573 1561 H HA 0.438 4.995 4.556 0.001 0.000 0.279 1561 H C -0.480 174.620 175.328 -0.379 0.000 1.066 1561 H CA -0.150 55.749 56.048 -0.248 0.000 1.179 1561 H CB -0.914 28.636 29.762 -0.354 0.000 1.303 1561 H HN 0.340 nan 8.280 nan 0.000 0.626 1562 F N 0.541 120.415 119.950 -0.126 0.000 2.508 1562 F HA 0.633 5.161 4.527 0.001 0.000 0.325 1562 F C 0.710 176.584 175.800 0.123 0.000 1.090 1562 F CA -1.076 56.953 58.000 0.047 0.000 0.945 1562 F CB 1.371 40.386 39.000 0.024 0.000 1.156 1562 F HN 0.214 nan 8.300 nan 0.000 0.463 1563 R N 3.203 123.927 120.500 0.373 0.000 2.198 1563 R HA 0.632 4.973 4.340 0.002 0.000 0.339 1563 R C -0.719 175.736 176.300 0.258 0.000 1.020 1563 R CA -0.477 55.770 56.100 0.245 0.000 0.864 1563 R CB -0.252 30.149 30.300 0.168 0.000 1.105 1563 R HN 0.778 nan 8.270 nan 0.000 0.463 1564 I N 3.377 124.063 120.570 0.193 0.000 2.329 1564 I HA 0.023 4.194 4.170 0.002 0.000 0.295 1564 I C 1.021 177.201 176.117 0.105 0.000 1.109 1564 I CA -0.038 61.332 61.300 0.116 0.000 1.297 1564 I CB 1.050 39.064 38.000 0.023 0.000 1.433 1564 I HN 0.828 nan 8.210 nan 0.000 0.509 1565 E N 6.053 126.304 120.200 0.085 0.000 2.007 1565 E HA -0.144 4.207 4.350 0.002 0.000 0.194 1565 E C 0.313 176.957 176.600 0.073 0.000 0.999 1565 E CA 1.323 57.761 56.400 0.064 0.000 0.811 1565 E CB 0.238 29.956 29.700 0.031 0.000 0.762 1565 E HN 0.611 nan 8.360 nan 0.000 0.450 1566 K N -0.366 120.066 120.400 0.053 0.000 2.512 1566 K HA 0.606 4.927 4.320 0.002 0.000 0.263 1566 K C -1.099 175.516 176.600 0.024 0.000 0.966 1566 K CA -0.615 55.716 56.287 0.073 0.000 0.851 1566 K CB 1.855 34.394 32.500 0.066 0.000 1.395 1566 K HN -0.099 nan 8.250 nan 0.000 0.440 1567 I N 1.303 121.901 120.570 0.046 0.000 2.499 1567 I HA 0.291 4.462 4.170 0.002 0.000 0.288 1567 I C -1.210 174.948 176.117 0.069 0.000 1.048 1567 I CA -0.683 60.596 61.300 -0.035 0.000 1.062 1567 I CB 2.320 40.145 38.000 -0.292 0.000 1.238 1567 I HN 0.685 nan 8.210 nan 0.000 0.426 1568 E N 4.973 125.232 120.200 0.098 0.000 2.234 1568 E HA 0.416 4.767 4.350 0.002 0.000 0.266 1568 E C -0.850 175.870 176.600 0.200 0.000 0.877 1568 E CA -0.920 55.562 56.400 0.137 0.000 0.758 1568 E CB 2.858 32.615 29.700 0.095 0.000 1.170 1568 E HN 0.398 nan 8.360 nan 0.000 0.415 1569 R N 3.425 124.044 120.500 0.199 0.000 2.390 1569 R HA 0.348 4.689 4.340 0.002 0.000 0.291 1569 R C -0.729 175.592 176.300 0.034 0.000 1.070 1569 R CA -0.247 55.908 56.100 0.091 0.000 1.014 1569 R CB 0.513 30.854 30.300 0.068 0.000 1.007 1569 R HN 0.521 nan 8.270 nan 0.000 0.466 1570 I N 4.635 125.184 120.570 -0.036 0.000 2.321 1570 I HA 0.142 4.313 4.170 0.002 0.000 0.291 1570 I C -0.106 176.029 176.117 0.030 0.000 0.998 1570 I CA -0.353 60.939 61.300 -0.015 0.000 1.227 1570 I CB 1.753 39.684 38.000 -0.116 0.000 1.368 1570 I HN 0.493 nan 8.210 nan 0.000 0.466 1571 Q N 5.689 125.553 119.800 0.107 0.000 2.506 1571 Q HA 0.312 4.653 4.340 0.002 0.000 0.242 1571 Q C -0.756 175.367 176.000 0.204 0.000 1.060 1571 Q CA -0.479 55.399 55.803 0.125 0.000 0.826 1571 Q CB 1.110 29.872 28.738 0.040 0.000 1.169 1571 Q HN 0.398 nan 8.270 nan 0.000 0.521 1572 N N 2.867 121.750 118.700 0.306 0.000 2.706 1572 N HA 0.239 4.980 4.740 0.002 0.000 0.240 1572 N C -2.178 173.512 175.510 0.301 0.000 1.039 1572 N CA -2.186 51.045 53.050 0.301 0.000 0.888 1572 N CB 1.484 40.124 38.487 0.254 0.000 1.128 1572 N HN 0.164 nan 8.380 nan 0.000 0.512 1573 P HA -0.063 nan 4.420 nan 0.000 0.221 1573 P C 0.380 177.778 177.300 0.164 0.000 1.145 1573 P CA 1.052 64.243 63.100 0.152 0.000 0.795 1573 P CB 0.573 32.325 31.700 0.087 0.000 0.775 1574 D N -1.332 119.160 120.400 0.152 0.000 2.183 1574 D HA 0.006 4.647 4.640 0.002 0.000 0.205 1574 D C 2.008 178.375 176.300 0.112 0.000 0.962 1574 D CA 0.701 54.762 54.000 0.101 0.000 0.849 1574 D CB -0.517 40.336 40.800 0.089 0.000 0.978 1574 D HN 0.165 nan 8.370 nan 0.000 0.488 1575 L N -0.037 121.328 121.223 0.238 0.000 2.093 1575 L HA -0.081 4.260 4.340 0.002 0.000 0.208 1575 L C 2.426 179.491 176.870 0.325 0.000 1.085 1575 L CA 0.730 55.773 54.840 0.338 0.000 0.755 1575 L CB -0.088 42.232 42.059 0.435 0.000 0.904 1575 L HN 0.254 nan 8.230 nan 0.000 0.435 1576 W N 1.256 122.551 121.300 -0.008 0.000 2.358 1576 W HA -0.228 4.433 4.660 0.001 0.000 0.303 1576 W C 2.157 178.608 176.519 -0.114 0.000 1.208 1576 W CA 1.434 58.588 57.345 -0.317 0.000 1.274 1576 W CB -0.080 29.127 29.460 -0.421 0.000 1.138 1576 W HN 0.289 nan 8.180 nan 0.000 0.515 1577 N N 0.319 119.020 118.700 0.002 0.000 2.080 1577 N HA -0.155 4.586 4.740 0.002 0.000 0.189 1577 N C 1.831 177.211 175.510 -0.215 0.000 1.036 1577 N CA 2.210 55.191 53.050 -0.116 0.000 0.846 1577 N CB -1.074 37.383 38.487 -0.050 0.000 1.015 1577 N HN -0.073 nan 8.380 nan 0.000 0.423 1578 S N 0.127 115.678 115.700 -0.248 0.000 2.400 1578 S HA -0.149 4.322 4.470 0.002 0.000 0.232 1578 S C 1.754 176.196 174.600 -0.264 0.000 1.025 1578 S CA 0.733 58.662 58.200 -0.452 0.000 0.993 1578 S CB -0.349 62.178 63.200 -1.121 0.000 0.808 1578 S HN 0.460 nan 8.310 nan 0.000 0.478 1579 Y N 2.194 122.333 120.300 -0.267 0.000 2.220 1579 Y HA -0.058 4.493 4.550 0.001 0.000 0.291 1579 Y C 2.399 178.080 175.900 -0.365 0.000 1.129 1579 Y CA 1.293 59.251 58.100 -0.237 0.000 1.161 1579 Y CB -0.424 37.891 38.460 -0.242 0.000 0.997 1579 Y HN 0.083 nan 8.280 nan 0.000 0.522 1580 Q N 0.456 119.876 119.800 -0.634 0.000 2.084 1580 Q HA -0.136 4.205 4.340 0.002 0.000 0.202 1580 Q C 2.573 178.292 176.000 -0.469 0.000 0.978 1580 Q CA 1.450 56.837 55.803 -0.694 0.000 0.844 1580 Q CB -0.965 27.404 28.738 -0.616 0.000 0.898 1580 Q HN 0.609 nan 8.270 nan 0.000 0.426 1581 A N 1.366 123.980 122.820 -0.343 0.000 1.873 1581 A HA -0.270 4.051 4.320 0.002 0.000 0.218 1581 A C 2.179 179.613 177.584 -0.249 0.000 1.193 1581 A CA 2.208 54.095 52.037 -0.250 0.000 0.629 1581 A CB -0.494 18.382 19.000 -0.207 0.000 0.826 1581 A HN 0.254 nan 8.150 nan 0.000 0.447 1582 K N 0.088 120.328 120.400 -0.267 0.000 2.074 1582 K HA -0.187 4.134 4.320 0.002 0.000 0.209 1582 K C 2.082 178.515 176.600 -0.278 0.000 1.048 1582 K CA 2.197 58.351 56.287 -0.222 0.000 0.926 1582 K CB -0.233 32.175 32.500 -0.153 0.000 0.713 1582 K HN 0.527 nan 8.250 nan 0.000 0.444 1583 K N 0.367 120.503 120.400 -0.440 0.000 2.057 1583 K HA -0.128 4.193 4.320 0.002 0.000 0.206 1583 K C 1.802 178.240 176.600 -0.269 0.000 1.050 1583 K CA 1.453 57.492 56.287 -0.413 0.000 0.935 1583 K CB -0.012 32.126 32.500 -0.603 0.000 0.715 1583 K HN 0.034 nan 8.250 nan 0.000 0.439 1584 K N -0.043 120.204 120.400 -0.255 0.000 2.063 1584 K HA -0.142 4.179 4.320 0.002 0.000 0.208 1584 K C 2.147 178.662 176.600 -0.142 0.000 1.048 1584 K CA 2.057 58.236 56.287 -0.179 0.000 0.928 1584 K CB -0.244 32.157 32.500 -0.164 0.000 0.713 1584 K HN 0.430 nan 8.250 nan 0.000 0.442 1585 T N -1.229 113.238 114.554 -0.144 0.000 3.023 1585 T HA -0.027 4.324 4.350 0.002 0.000 0.266 1585 T C 1.810 176.448 174.700 -0.104 0.000 1.093 1585 T CA 0.554 62.586 62.100 -0.114 0.000 1.129 1585 T CB 0.061 68.864 68.868 -0.108 0.000 0.899 1585 T HN 0.081 nan 8.240 nan 0.000 0.491 1586 M N 0.829 120.358 119.600 -0.119 0.000 2.287 1586 M HA 0.020 4.501 4.480 0.002 0.000 0.266 1586 M C 1.271 177.517 176.300 -0.091 0.000 1.079 1586 M CA 1.298 56.540 55.300 -0.098 0.000 1.146 1586 M CB -0.058 32.482 32.600 -0.101 0.000 1.374 1586 M HN 0.077 nan 8.290 nan 0.000 0.435 1587 D N 0.668 121.004 120.400 -0.107 0.000 2.265 1587 D HA -0.104 4.537 4.640 0.002 0.000 0.208 1587 D C 1.673 177.928 176.300 -0.075 0.000 0.977 1587 D CA 1.288 55.234 54.000 -0.091 0.000 0.871 1587 D CB 0.006 40.744 40.800 -0.104 0.000 0.925 1587 D HN 0.437 nan 8.370 nan 0.000 0.485 1588 A N 0.193 122.967 122.820 -0.077 0.000 1.943 1588 A HA -0.057 4.264 4.320 0.002 0.000 0.213 1588 A C 2.064 179.612 177.584 -0.060 0.000 1.181 1588 A CA 0.846 52.844 52.037 -0.065 0.000 0.653 1588 A CB -0.100 18.860 19.000 -0.067 0.000 0.833 1588 A HN 0.076 nan 8.150 nan 0.000 0.451 1589 K N -0.256 120.105 120.400 -0.064 0.000 2.076 1589 K HA -0.048 4.273 4.320 0.002 0.000 0.204 1589 K C 0.023 176.589 176.600 -0.057 0.000 1.051 1589 K CA 1.128 57.379 56.287 -0.061 0.000 0.949 1589 K CB -0.041 32.421 32.500 -0.064 0.000 0.726 1589 K HN 0.335 nan 8.250 nan 0.000 0.443 1590 N N 1.056 119.723 118.700 -0.055 0.000 2.455 1590 N HA 0.095 4.836 4.740 0.002 0.000 0.258 1590 N C 0.455 175.937 175.510 -0.046 0.000 1.158 1590 N CA 0.624 53.644 53.050 -0.050 0.000 0.893 1590 N CB 0.497 38.958 38.487 -0.044 0.000 1.173 1590 N HN 0.411 nan 8.380 nan 0.000 0.503 1591 G N 2.459 111.233 108.800 -0.044 0.000 2.684 1591 G HA2 -0.439 3.522 3.960 0.002 0.000 0.332 1591 G HA3 -0.439 3.522 3.960 0.002 0.000 0.332 1591 G C 0.858 175.737 174.900 -0.035 0.000 1.306 1591 G CA 1.176 46.253 45.100 -0.038 0.000 1.002 1591 G HN 0.496 nan 8.290 nan 0.000 0.545 1592 Q N 0.291 120.073 119.800 -0.030 0.000 2.500 1592 Q HA 0.237 4.578 4.340 0.002 0.000 0.213 1592 Q C 1.468 177.453 176.000 -0.025 0.000 0.974 1592 Q CA 1.270 57.058 55.803 -0.025 0.000 0.918 1592 Q CB -0.652 28.075 28.738 -0.019 0.000 0.980 1592 Q HN 0.559 nan 8.270 nan 0.000 0.505 1593 T N 2.317 116.853 114.554 -0.030 0.000 2.939 1593 T HA 0.020 4.371 4.350 0.002 0.000 0.319 1593 T C 0.286 174.971 174.700 -0.025 0.000 1.082 1593 T CA 0.184 62.267 62.100 -0.028 0.000 1.133 1593 T CB 0.266 69.114 68.868 -0.034 0.000 1.019 1593 T HN 0.177 nan 8.240 nan 0.000 0.548 1594 M N 4.257 123.849 119.600 -0.014 0.000 2.435 1594 M HA 0.214 4.695 4.480 0.002 0.000 0.344 1594 M C 1.032 177.319 176.300 -0.023 0.000 1.329 1594 M CA -0.623 54.667 55.300 -0.016 0.000 1.320 1594 M CB 0.008 32.607 32.600 -0.002 0.000 1.309 1594 M HN 0.468 nan 8.290 nan 0.000 0.451 1595 N N 1.370 120.045 118.700 -0.042 0.000 2.188 1595 N HA -0.079 4.662 4.740 0.002 0.000 0.184 1595 N C 0.397 175.859 175.510 -0.080 0.000 1.018 1595 N CA 0.796 53.815 53.050 -0.052 0.000 0.858 1595 N CB 0.383 38.827 38.487 -0.072 0.000 0.989 1595 N HN 0.618 nan 8.380 nan 0.000 0.426 1596 E N 0.916 121.067 120.200 -0.082 0.000 2.283 1596 E HA 0.221 4.572 4.350 0.002 0.000 0.278 1596 E C -0.607 175.914 176.600 -0.132 0.000 1.027 1596 E CA -0.122 56.223 56.400 -0.091 0.000 0.843 1596 E CB 0.791 30.464 29.700 -0.046 0.000 1.062 1596 E HN 0.010 nan 8.360 nan 0.000 0.401 1597 K N 2.668 122.941 120.400 -0.211 0.000 2.443 1597 K HA 0.291 4.612 4.320 0.002 0.000 0.251 1597 K C -1.057 175.377 176.600 -0.275 0.000 0.972 1597 K CA -0.839 55.304 56.287 -0.240 0.000 0.833 1597 K CB 2.015 34.296 32.500 -0.364 0.000 1.317 1597 K HN 0.394 nan 8.250 nan 0.000 0.441 1598 Q N 2.094 121.736 119.800 -0.263 0.000 2.400 1598 Q HA 0.404 4.745 4.340 0.002 0.000 0.255 1598 Q C -0.962 174.809 176.000 -0.380 0.000 1.008 1598 Q CA -0.248 55.284 55.803 -0.453 0.000 0.841 1598 Q CB 0.925 29.288 28.738 -0.625 0.000 1.220 1598 Q HN 0.286 nan 8.270 nan 0.000 0.474 1599 L N 1.536 122.548 121.223 -0.353 0.000 2.303 1599 L HA 0.618 4.959 4.340 0.002 0.000 0.266 1599 L C -0.604 176.274 176.870 0.012 0.000 1.011 1599 L CA -1.037 53.741 54.840 -0.104 0.000 0.818 1599 L CB 1.044 43.076 42.059 -0.045 0.000 1.326 1599 L HN 0.421 nan 8.230 nan 0.000 0.435 1600 F N -0.585 119.587 119.950 0.369 0.000 2.397 1600 F HA 0.438 4.966 4.527 0.001 0.000 0.331 1600 F C 0.010 176.064 175.800 0.424 0.000 1.090 1600 F CA -0.263 57.985 58.000 0.414 0.000 1.065 1600 F CB 1.112 40.282 39.000 0.283 0.000 1.184 1600 F HN 0.373 nan 8.300 nan 0.000 0.499 1601 H N 0.324 119.725 119.070 0.551 0.000 2.877 1601 H HA 0.587 5.144 4.556 0.002 0.000 0.347 1601 H C -0.672 174.897 175.328 0.402 0.000 1.042 1601 H CA -0.655 55.610 56.048 0.361 0.000 1.276 1601 H CB 1.452 31.371 29.762 0.263 0.000 1.681 1601 H HN 0.755 nan 8.280 nan 0.000 0.521 1602 G N 3.229 111.914 108.800 -0.192 0.000 2.417 1602 G HA2 0.524 4.485 3.960 0.002 0.000 0.320 1602 G HA3 0.524 4.485 3.960 0.002 0.000 0.320 1602 G C -0.680 174.206 174.900 -0.023 0.000 1.204 1602 G CA -0.116 45.012 45.100 0.048 0.000 0.923 1602 G HN 0.756 nan 8.290 nan 0.000 0.466 1603 T N -0.667 114.021 114.554 0.223 0.000 2.742 1603 T HA 0.661 5.012 4.350 0.002 0.000 0.282 1603 T C -0.462 174.374 174.700 0.228 0.000 1.025 1603 T CA -0.803 61.440 62.100 0.239 0.000 1.020 1603 T CB 1.534 70.617 68.868 0.358 0.000 1.317 1603 T HN 0.554 nan 8.240 nan 0.000 0.538 1604 D N -0.235 120.268 120.400 0.170 0.000 2.358 1604 D HA 0.518 5.159 4.640 0.002 0.000 0.244 1604 D C 1.502 177.816 176.300 0.023 0.000 1.163 1604 D CA -0.328 53.757 54.000 0.141 0.000 0.945 1604 D CB 0.577 41.425 40.800 0.081 0.000 1.152 1604 D HN 0.678 nan 8.370 nan 0.000 0.451 1605 A N 1.439 124.206 122.820 -0.088 0.000 1.940 1605 A HA -0.036 4.285 4.320 0.002 0.000 0.219 1605 A C 2.135 179.607 177.584 -0.188 0.000 1.176 1605 A CA 1.863 53.618 52.037 -0.470 0.000 0.631 1605 A CB -1.552 17.307 19.000 -0.235 0.000 0.814 1605 A HN 0.727 nan 8.150 nan 0.000 0.446 1606 G N -0.983 107.782 108.800 -0.060 0.000 2.448 1606 G HA2 -0.095 3.866 3.960 0.002 0.000 0.219 1606 G HA3 -0.095 3.866 3.960 0.002 0.000 0.219 1606 G C 1.656 176.557 174.900 0.002 0.000 1.127 1606 G CA 1.262 46.351 45.100 -0.019 0.000 0.766 1606 G HN 0.522 nan 8.290 nan 0.000 0.552 1607 S N -0.226 115.486 115.700 0.019 0.000 2.446 1607 S HA 0.013 4.484 4.470 0.002 0.000 0.225 1607 S C 2.402 177.060 174.600 0.097 0.000 1.016 1607 S CA 0.445 58.685 58.200 0.066 0.000 0.943 1607 S CB 0.133 63.403 63.200 0.116 0.000 0.786 1607 S HN 0.179 nan 8.310 nan 0.000 0.508 1608 V N 3.107 123.058 119.914 0.062 0.000 2.231 1608 V HA -0.174 3.947 4.120 0.002 0.000 0.248 1608 V C -0.623 175.500 176.094 0.048 0.000 1.054 1608 V CA 2.069 64.432 62.300 0.105 0.000 1.015 1608 V CB -1.628 30.165 31.823 -0.051 0.000 0.638 1608 V HN 0.324 nan 8.190 nan 0.000 0.444 1609 P HA -0.201 nan 4.420 nan 0.000 0.215 1609 P C 1.599 178.875 177.300 -0.040 0.000 1.157 1609 P CA 1.932 65.052 63.100 0.032 0.000 0.874 1609 P CB -0.133 31.616 31.700 0.082 0.000 0.790 1610 H N -0.572 118.448 119.070 -0.085 0.000 2.353 1610 H HA -0.123 4.434 4.556 0.002 0.000 0.298 1610 H C 1.650 176.823 175.328 -0.257 0.000 1.103 1610 H CA 1.671 57.644 56.048 -0.126 0.000 1.293 1610 H CB -0.763 28.947 29.762 -0.087 0.000 1.372 1610 H HN -0.177 nan 8.280 nan 0.000 0.501 1611 V N 0.734 120.496 119.914 -0.253 0.000 2.358 1611 V HA -0.257 3.864 4.120 0.002 0.000 0.246 1611 V C 1.825 177.497 176.094 -0.704 0.000 1.047 1611 V CA 2.189 64.137 62.300 -0.588 0.000 1.035 1611 V CB -0.532 30.876 31.823 -0.691 0.000 0.658 1611 V HN 0.600 nan 8.190 nan 0.000 0.452 1612 N N 0.125 118.460 118.700 -0.610 0.000 2.120 1612 N HA -0.228 4.512 4.740 0.002 0.000 0.188 1612 N C 1.998 176.885 175.510 -1.038 0.000 1.024 1612 N CA 1.321 53.841 53.050 -0.883 0.000 0.852 1612 N CB -0.202 37.611 38.487 -1.123 0.000 1.003 1612 N HN 0.342 nan 8.380 nan 0.000 0.424 1613 R N 1.348 121.327 120.500 -0.870 0.000 2.061 1613 R HA 0.049 4.390 4.340 0.002 0.000 0.230 1613 R C 1.457 177.542 176.300 -0.358 0.000 1.140 1613 R CA 1.624 57.464 56.100 -0.433 0.000 0.940 1613 R CB -0.091 30.108 30.300 -0.168 0.000 0.839 1613 R HN 0.209 nan 8.270 nan 0.000 0.429 1614 N N -0.915 117.475 118.700 -0.516 0.000 2.454 1614 N HA 0.104 4.845 4.740 0.002 0.000 0.177 1614 N C 0.028 175.268 175.510 -0.449 0.000 1.049 1614 N CA 1.018 53.776 53.050 -0.486 0.000 0.887 1614 N CB 0.539 38.566 38.487 -0.767 0.000 1.095 1614 N HN 0.430 nan 8.380 nan 0.000 0.446 1615 G N 1.944 110.363 108.800 -0.635 0.000 2.370 1615 G HA2 -0.263 3.698 3.960 0.002 0.000 0.295 1615 G HA3 -0.263 3.698 3.960 0.002 0.000 0.295 1615 G C -0.421 174.129 174.900 -0.582 0.000 1.045 1615 G CA 0.017 44.633 45.100 -0.806 0.000 1.199 1615 G HN 0.262 nan 8.290 nan 0.000 0.513 1616 F N -2.638 117.218 119.950 -0.158 0.000 2.781 1616 F HA -0.177 4.352 4.527 0.002 0.000 0.350 1616 F C 0.601 176.360 175.800 -0.070 0.000 1.048 1616 F CA 0.058 57.998 58.000 -0.100 0.000 1.134 1616 F CB -2.245 36.693 39.000 -0.104 0.000 1.440 1616 F HN 0.491 nan 8.300 nan 0.000 0.799 1617 N N 1.147 119.896 118.700 0.082 0.000 2.483 1617 N HA 0.462 5.203 4.740 0.002 0.000 0.269 1617 N C 0.884 176.442 175.510 0.080 0.000 1.209 1617 N CA -0.654 52.423 53.050 0.046 0.000 0.969 1617 N CB 0.676 39.200 38.487 0.061 0.000 1.173 1617 N HN 0.303 nan 8.380 nan 0.000 0.475 1628 Y N 0.249 120.724 120.300 0.292 0.000 2.527 1628 Y HA 0.513 5.064 4.550 0.001 0.000 0.247 1628 Y C 1.300 177.320 175.900 0.201 0.000 1.138 1628 Y CA 0.376 58.584 58.100 0.180 0.000 1.228 1628 Y CB 1.249 39.754 38.460 0.074 0.000 1.252 1628 Y HN 0.852 nan 8.280 nan 0.000 0.531 1629 G N 0.856 109.901 108.800 0.408 0.000 2.334 1629 G HA2 0.042 4.002 3.960 0.002 0.000 0.315 1629 G HA3 0.042 4.002 3.960 0.002 0.000 0.315 1629 G C -1.516 173.622 174.900 0.397 0.000 1.284 1629 G CA -1.296 44.034 45.100 0.384 0.000 0.985 1629 G HN 0.011 nan 8.290 nan 0.000 0.504 1630 K N 0.725 121.354 120.400 0.382 0.000 2.432 1630 K HA 0.592 4.913 4.320 0.002 0.000 0.226 1630 K C 0.395 177.126 176.600 0.218 0.000 1.057 1630 K CA -0.074 56.378 56.287 0.275 0.000 1.034 1630 K CB 1.284 33.906 32.500 0.203 0.000 1.561 1630 K HN 1.044 nan 8.250 nan 0.000 0.492 1631 G N 0.410 109.225 108.800 0.026 0.000 2.947 1631 G HA2 0.306 4.267 3.960 0.002 0.000 0.293 1631 G HA3 0.306 4.267 3.960 0.002 0.000 0.293 1631 G C -1.102 173.700 174.900 -0.163 0.000 1.243 1631 G CA -0.418 44.531 45.100 -0.251 0.000 0.802 1631 G HN 0.156 nan 8.290 nan 0.000 0.560 1632 T N 0.739 115.101 114.554 -0.320 0.000 2.799 1632 T HA 0.460 4.811 4.350 0.002 0.000 0.286 1632 T C -1.133 173.228 174.700 -0.566 0.000 0.973 1632 T CA 0.186 62.044 62.100 -0.404 0.000 1.035 1632 T CB 0.799 69.243 68.868 -0.706 0.000 0.932 1632 T HN 0.258 nan 8.240 nan 0.000 0.469 1633 Y N 2.325 122.285 120.300 -0.567 0.000 2.327 1633 Y HA 0.453 5.004 4.550 0.001 0.000 0.336 1633 Y C -0.170 175.372 175.900 -0.596 0.000 1.035 1633 Y CA -0.878 56.953 58.100 -0.450 0.000 1.165 1633 Y CB 0.546 38.840 38.460 -0.277 0.000 1.181 1633 Y HN 0.535 nan 8.280 nan 0.000 0.494 1634 F N 1.903 121.852 119.950 -0.001 0.000 2.508 1634 F HA 0.697 5.225 4.527 0.001 0.000 0.325 1634 F C 0.111 175.928 175.800 0.029 0.000 1.090 1634 F CA -1.084 56.939 58.000 0.039 0.000 0.945 1634 F CB 1.436 40.412 39.000 -0.040 0.000 1.156 1634 F HN 0.431 nan 8.300 nan 0.000 0.463 1635 A N 2.055 125.019 122.820 0.240 0.000 2.301 1635 A HA 0.562 4.883 4.320 0.002 0.000 0.312 1635 A C 0.672 178.356 177.584 0.167 0.000 1.182 1635 A CA -0.530 51.551 52.037 0.072 0.000 0.826 1635 A CB 0.943 19.981 19.000 0.064 0.000 1.134 1635 A HN 0.722 nan 8.150 nan 0.000 0.501 1636 V N 2.168 122.095 119.914 0.022 0.000 2.490 1636 V HA -0.104 4.017 4.120 0.002 0.000 0.250 1636 V C 0.647 176.860 176.094 0.197 0.000 1.061 1636 V CA 1.526 63.890 62.300 0.108 0.000 1.064 1636 V CB -0.682 31.150 31.823 0.015 0.000 0.670 1636 V HN 0.783 nan 8.190 nan 0.000 0.461 1637 N N -1.020 117.735 118.700 0.092 0.000 2.321 1637 N HA 0.475 5.216 4.740 0.002 0.000 0.299 1637 N C 0.813 176.303 175.510 -0.032 0.000 1.048 1637 N CA 0.392 53.495 53.050 0.087 0.000 0.836 1637 N CB 1.886 40.390 38.487 0.028 0.000 1.269 1637 N HN 0.089 nan 8.380 nan 0.000 0.486 1638 A N 2.239 124.773 122.820 -0.477 0.000 2.032 1638 A HA -0.260 4.061 4.320 0.002 0.000 0.221 1638 A C 1.661 178.955 177.584 -0.483 0.000 1.165 1638 A CA 1.912 53.324 52.037 -1.041 0.000 0.645 1638 A CB -0.532 17.514 19.000 -1.590 0.000 0.807 1638 A HN 0.811 nan 8.150 nan 0.000 0.453 1639 N N -1.628 116.925 118.700 -0.245 0.000 2.300 1639 N HA -0.138 4.603 4.740 0.002 0.000 0.179 1639 N C 1.439 176.999 175.510 0.084 0.000 1.016 1639 N CA 1.534 54.537 53.050 -0.078 0.000 0.876 1639 N CB -0.894 37.603 38.487 0.017 0.000 0.979 1639 N HN 0.575 nan 8.380 nan 0.000 0.432 1640 Y N 1.198 121.477 120.300 -0.034 0.000 2.151 1640 Y HA -0.177 4.374 4.550 0.001 0.000 0.284 1640 Y C 2.427 178.351 175.900 0.041 0.000 1.166 1640 Y CA 1.704 59.815 58.100 0.018 0.000 1.163 1640 Y CB -0.052 38.399 38.460 -0.016 0.000 0.974 1640 Y HN 0.096 nan 8.280 nan 0.000 0.511 1641 S N -0.545 115.253 115.700 0.163 0.000 2.428 1641 S HA -0.129 4.342 4.470 0.002 0.000 0.230 1641 S C 2.097 176.812 174.600 0.191 0.000 1.014 1641 S CA 0.708 58.981 58.200 0.121 0.000 0.957 1641 S CB -0.374 62.908 63.200 0.136 0.000 0.784 1641 S HN 0.505 nan 8.310 nan 0.000 0.499 1642 A N 1.872 124.753 122.820 0.102 0.000 2.121 1642 A HA 0.022 4.343 4.320 0.002 0.000 0.218 1642 A C 0.729 178.428 177.584 0.191 0.000 1.154 1642 A CA 0.257 52.357 52.037 0.105 0.000 0.679 1642 A CB -0.395 18.503 19.000 -0.169 0.000 0.795 1642 A HN 0.367 nan 8.150 nan 0.000 0.458 1643 N N 1.358 120.185 118.700 0.212 0.000 2.356 1643 N HA 0.047 4.788 4.740 0.002 0.000 0.252 1643 N C -0.293 175.233 175.510 0.026 0.000 1.241 1643 N CA 0.520 53.635 53.050 0.108 0.000 0.861 1643 N CB 0.523 39.038 38.487 0.047 0.000 1.075 1643 N HN 0.248 nan 8.380 nan 0.000 0.461 1644 D N -0.886 119.492 120.400 -0.038 0.000 2.349 1644 D HA -0.065 4.576 4.640 0.002 0.000 0.224 1644 D C 1.561 177.778 176.300 -0.138 0.000 1.029 1644 D CA 0.547 54.520 54.000 -0.045 0.000 0.879 1644 D CB -0.104 40.684 40.800 -0.020 0.000 0.906 1644 D HN 0.629 nan 8.370 nan 0.000 0.528 1645 T N -2.571 111.784 114.554 -0.332 0.000 3.023 1645 T HA -0.108 4.243 4.350 0.002 0.000 0.266 1645 T C 1.331 175.782 174.700 -0.416 0.000 1.093 1645 T CA 0.747 62.574 62.100 -0.454 0.000 1.129 1645 T CB -0.180 68.264 68.868 -0.705 0.000 0.899 1645 T HN 0.104 nan 8.240 nan 0.000 0.491 1646 Y N 2.408 122.696 120.300 -0.021 0.000 2.331 1646 Y HA 0.359 4.910 4.550 0.001 0.000 0.282 1646 Y C 2.079 177.980 175.900 0.002 0.000 1.140 1646 Y CA -0.103 57.977 58.100 -0.033 0.000 1.198 1646 Y CB -0.431 37.991 38.460 -0.063 0.000 1.159 1646 Y HN 0.196 nan 8.280 nan 0.000 0.512 1647 S N 2.716 118.534 115.700 0.197 0.000 4.087 1647 S HA 0.239 4.710 4.470 0.002 0.000 0.213 1647 S C 0.089 174.716 174.600 0.044 0.000 1.415 1647 S CA -0.665 57.613 58.200 0.131 0.000 0.893 1647 S CB -0.651 62.636 63.200 0.146 0.000 1.529 1647 S HN 0.160 nan 8.310 nan 0.000 0.457 1648 R N 2.054 122.585 120.500 0.052 0.000 2.538 1648 R HA 0.027 4.368 4.340 0.002 0.000 0.273 1648 R C -2.566 173.725 176.300 -0.015 0.000 0.967 1648 R CA -0.506 55.605 56.100 0.018 0.000 1.101 1648 R CB -0.147 30.175 30.300 0.038 0.000 0.908 1648 R HN 0.331 nan 8.270 nan 0.000 0.411 1649 P HA 0.068 nan 4.420 nan 0.000 0.290 1649 P C -0.948 176.337 177.300 -0.025 0.000 1.276 1649 P CA -0.470 62.579 63.100 -0.085 0.000 0.808 1649 P CB 0.871 32.533 31.700 -0.064 0.000 0.966 1650 D N 1.907 122.298 120.400 -0.015 0.000 2.478 1650 D HA 0.142 4.783 4.640 0.002 0.000 0.274 1650 D C 1.191 177.490 176.300 -0.001 0.000 1.234 1650 D CA -0.631 53.382 54.000 0.022 0.000 1.069 1650 D CB 0.077 40.918 40.800 0.069 0.000 1.113 1650 D HN 0.227 nan 8.370 nan 0.000 0.571 1651 A N -0.078 122.746 122.820 0.007 0.000 1.986 1651 A HA -0.242 4.078 4.320 0.002 0.000 0.220 1651 A C 1.697 179.279 177.584 -0.004 0.000 1.171 1651 A CA 1.428 53.466 52.037 0.002 0.000 0.640 1651 A CB -0.781 18.222 19.000 0.006 0.000 0.811 1651 A HN 0.571 nan 8.150 nan 0.000 0.451 1652 N N -0.834 117.862 118.700 -0.007 0.000 2.515 1652 N HA 0.065 4.806 4.740 0.002 0.000 0.185 1652 N C 1.282 176.774 175.510 -0.030 0.000 1.109 1652 N CA 1.079 54.121 53.050 -0.014 0.000 0.903 1652 N CB -0.033 38.447 38.487 -0.011 0.000 0.969 1652 N HN 0.670 nan 8.380 nan 0.000 0.450 1653 G N 0.520 109.295 108.800 -0.042 0.000 2.166 1653 G HA2 -0.345 3.616 3.960 0.002 0.000 0.260 1653 G HA3 -0.345 3.616 3.960 0.002 0.000 0.260 1653 G C 0.159 174.984 174.900 -0.125 0.000 0.986 1653 G CA 0.260 45.325 45.100 -0.058 0.000 0.683 1653 G HN 0.287 nan 8.290 nan 0.000 0.527 1654 R N -0.291 120.111 120.500 -0.163 0.000 2.438 1654 R HA 0.687 5.027 4.340 0.002 0.000 0.287 1654 R C 0.532 176.463 176.300 -0.615 0.000 1.077 1654 R CA 0.567 56.487 56.100 -0.301 0.000 1.034 1654 R CB 0.971 31.160 30.300 -0.185 0.000 0.993 1654 R HN 1.228 nan 8.270 nan 0.000 0.459 1655 K N 1.094 120.920 120.400 -0.956 0.000 2.350 1655 K HA 0.598 4.919 4.320 0.002 0.000 0.241 1655 K C -0.692 175.051 176.600 -1.428 0.000 0.994 1655 K CA -0.802 54.700 56.287 -1.309 0.000 0.839 1655 K CB 1.353 33.067 32.500 -1.311 0.000 1.244 1655 K HN 0.943 nan 8.250 nan 0.000 0.443 1656 H N -0.257 118.570 119.070 -0.404 0.000 2.689 1656 H HA 0.616 5.173 4.556 0.002 0.000 0.346 1656 H C -1.564 173.808 175.328 0.073 0.000 1.037 1656 H CA -0.995 54.953 56.048 -0.166 0.000 1.234 1656 H CB 1.559 31.235 29.762 -0.142 0.000 1.572 1656 H HN 0.275 nan 8.280 nan 0.000 0.524 1657 V N 3.995 124.075 119.914 0.277 0.000 2.569 1657 V HA 0.147 4.268 4.120 0.002 0.000 0.301 1657 V C -0.854 175.409 176.094 0.282 0.000 1.044 1657 V CA -0.811 61.698 62.300 0.349 0.000 0.874 1657 V CB 1.552 33.636 31.823 0.436 0.000 1.002 1657 V HN 0.598 nan 8.190 nan 0.000 0.424 1658 Y N 3.631 124.194 120.300 0.438 0.000 2.309 1658 Y HA 0.369 4.920 4.550 0.001 0.000 0.327 1658 Y C -0.203 175.992 175.900 0.492 0.000 1.172 1658 Y CA 0.061 58.406 58.100 0.408 0.000 1.280 1658 Y CB 0.706 39.408 38.460 0.404 0.000 1.234 1658 Y HN 0.619 nan 8.280 nan 0.000 0.512 1659 Y N 3.323 123.854 120.300 0.385 0.000 2.417 1659 Y HA 0.562 5.113 4.550 0.002 0.000 0.336 1659 Y C -1.061 174.917 175.900 0.129 0.000 0.961 1659 Y CA -1.521 56.652 58.100 0.122 0.000 1.215 1659 Y CB 0.174 38.680 38.460 0.077 0.000 1.120 1659 Y HN 0.332 nan 8.280 nan 0.000 0.499 1660 V N 6.627 126.454 119.914 -0.145 0.000 2.667 1660 V HA 0.534 4.655 4.120 0.002 0.000 0.308 1660 V C -0.218 175.654 176.094 -0.370 0.000 1.048 1660 V CA -1.200 61.003 62.300 -0.161 0.000 0.928 1660 V CB 1.962 33.767 31.823 -0.029 0.000 1.004 1660 V HN 0.547 nan 8.190 nan 0.000 0.444 1661 R N 2.154 122.467 120.500 -0.311 0.000 2.196 1661 R HA 0.571 4.912 4.340 0.002 0.000 0.340 1661 R C -1.235 174.841 176.300 -0.373 0.000 1.043 1661 R CA -0.273 55.639 56.100 -0.313 0.000 0.883 1661 R CB 1.259 31.416 30.300 -0.238 0.000 1.078 1661 R HN 0.538 nan 8.270 nan 0.000 0.462 1662 V N 5.361 125.047 119.914 -0.381 0.000 2.448 1662 V HA 0.243 4.364 4.120 0.002 0.000 0.295 1662 V C 0.462 176.419 176.094 -0.228 0.000 1.025 1662 V CA -0.812 61.225 62.300 -0.438 0.000 0.859 1662 V CB 1.918 33.259 31.823 -0.803 0.000 0.988 1662 V HN 0.677 nan 8.190 nan 0.000 0.431 1663 L N 4.890 126.069 121.223 -0.074 0.000 2.384 1663 L HA 0.100 4.441 4.340 0.002 0.000 0.258 1663 L C 2.012 178.830 176.870 -0.087 0.000 1.266 1663 L CA 0.051 54.860 54.840 -0.051 0.000 1.162 1663 L CB 0.109 42.169 42.059 0.003 0.000 1.375 1663 L HN 1.009 nan 8.230 nan 0.000 0.420 1664 T N -1.412 113.028 114.554 -0.190 0.000 2.746 1664 T HA -0.053 4.298 4.350 0.002 0.000 0.267 1664 T C 1.475 176.218 174.700 0.072 0.000 1.039 1664 T CA 0.666 62.657 62.100 -0.182 0.000 1.142 1664 T CB -0.146 68.370 68.868 -0.586 0.000 0.866 1664 T HN 0.683 nan 8.240 nan 0.000 0.444 1665 G N 1.962 110.792 108.800 0.049 0.000 2.596 1665 G HA2 -0.274 3.687 3.960 0.002 0.000 0.295 1665 G HA3 -0.274 3.687 3.960 0.002 0.000 0.295 1665 G C -0.126 174.860 174.900 0.143 0.000 1.240 1665 G CA 0.163 45.308 45.100 0.075 0.000 0.985 1665 G HN 0.806 nan 8.290 nan 0.000 0.555 1666 I N 2.030 122.672 120.570 0.120 0.000 2.325 1666 I HA 0.549 4.720 4.170 0.002 0.000 0.291 1666 I C 0.257 176.548 176.117 0.289 0.000 1.019 1666 I CA -0.505 60.850 61.300 0.091 0.000 1.302 1666 I CB 0.636 38.666 38.000 0.050 0.000 1.401 1666 I HN 0.588 nan 8.210 nan 0.000 0.485 1667 Y N 3.575 123.991 120.300 0.192 0.000 2.602 1667 Y HA 0.876 5.427 4.550 0.001 0.000 0.342 1667 Y C -0.289 175.513 175.900 -0.162 0.000 1.029 1667 Y CA -1.115 57.042 58.100 0.095 0.000 1.080 1667 Y CB 1.578 40.145 38.460 0.177 0.000 1.284 1667 Y HN 0.420 nan 8.280 nan 0.000 0.485 1668 T N -1.355 113.117 114.554 -0.137 0.000 2.731 1668 T HA 0.375 4.726 4.350 0.002 0.000 0.300 1668 T C -1.801 172.771 174.700 -0.213 0.000 1.283 1668 T CA -0.839 61.004 62.100 -0.428 0.000 1.005 1668 T CB 0.628 68.910 68.868 -0.977 0.000 1.420 1668 T HN 0.854 nan 8.240 nan 0.000 0.503 1669 H N -0.053 118.960 119.070 -0.095 0.000 2.848 1669 H HA 0.475 5.032 4.556 0.001 0.000 0.317 1669 H C 0.881 176.208 175.328 -0.001 0.000 1.046 1669 H CA -0.142 55.897 56.048 -0.014 0.000 1.470 1669 H CB 0.697 30.471 29.762 0.019 0.000 1.483 1669 H HN 0.719 nan 8.280 nan 0.000 0.548 1670 G N 2.439 111.371 108.800 0.219 0.000 2.434 1670 G HA2 0.269 4.230 3.960 0.002 0.000 0.330 1670 G HA3 0.269 4.230 3.960 0.002 0.000 0.330 1670 G C -0.672 174.342 174.900 0.191 0.000 1.155 1670 G CA -0.852 44.362 45.100 0.190 0.000 0.917 1670 G HN 0.809 nan 8.290 nan 0.000 0.493 1671 N N -1.272 117.470 118.700 0.070 0.000 2.509 1671 N HA 0.136 4.877 4.740 0.002 0.000 0.280 1671 N C 0.690 176.162 175.510 -0.064 0.000 1.306 1671 N CA -0.612 52.393 53.050 -0.074 0.000 0.782 1671 N CB 1.153 39.515 38.487 -0.208 0.000 1.493 1671 N HN 0.654 nan 8.380 nan 0.000 0.498 1672 H N -1.363 117.726 119.070 0.033 0.000 2.489 1672 H HA -0.041 4.515 4.556 0.002 0.000 0.295 1672 H C 0.986 176.355 175.328 0.070 0.000 1.082 1672 H CA 1.471 57.557 56.048 0.063 0.000 1.295 1672 H CB -0.459 29.315 29.762 0.021 0.000 1.380 1672 H HN 0.551 nan 8.280 nan 0.000 0.548 1673 S N 0.617 116.268 115.700 -0.080 0.000 2.767 1673 S HA 0.204 4.675 4.470 0.002 0.000 0.253 1673 S C -0.064 174.539 174.600 0.005 0.000 1.082 1673 S CA -0.698 57.522 58.200 0.033 0.000 1.148 1673 S CB -0.900 62.268 63.200 -0.053 0.000 0.808 1673 S HN 0.352 nan 8.310 nan 0.000 0.466 1674 L N 1.438 122.683 121.223 0.038 0.000 2.318 1674 L HA 0.522 4.863 4.340 0.002 0.000 0.277 1674 L C 0.695 177.555 176.870 -0.018 0.000 1.008 1674 L CA -0.431 54.379 54.840 -0.050 0.000 0.846 1674 L CB 1.269 43.282 42.059 -0.076 0.000 1.220 1674 L HN 0.264 nan 8.230 nan 0.000 0.423 1675 I N 2.571 123.091 120.570 -0.085 0.000 2.852 1675 I HA -0.020 4.151 4.170 0.002 0.000 0.264 1675 I C 0.625 176.600 176.117 -0.236 0.000 1.179 1675 I CA 0.592 61.871 61.300 -0.036 0.000 1.480 1675 I CB 0.543 38.537 38.000 -0.009 0.000 1.111 1675 I HN 0.435 nan 8.210 nan 0.000 0.441 1676 V N -3.880 115.725 119.914 -0.515 0.000 3.156 1676 V HA 0.596 4.717 4.120 0.002 0.000 0.310 1676 V C -2.924 172.593 176.094 -0.962 0.000 1.234 1676 V CA -2.404 59.440 62.300 -0.760 0.000 1.065 1676 V CB 0.961 32.633 31.823 -0.251 0.000 1.088 1676 V HN -0.235 nan 8.190 nan 0.000 0.451 1677 P HA 0.450 nan 4.420 nan 0.000 0.275 1677 P C -2.794 174.467 177.300 -0.064 0.000 1.228 1677 P CA -1.370 61.558 63.100 -0.288 0.000 0.786 1677 P CB -0.236 31.514 31.700 0.083 0.000 0.927 1678 P HA 0.009 nan 4.420 nan 0.000 0.268 1678 P C -0.076 177.360 177.300 0.227 0.000 1.208 1678 P CA 0.094 63.255 63.100 0.101 0.000 0.777 1678 P CB 0.132 31.889 31.700 0.094 0.000 0.875 1679 S N 1.354 117.129 115.700 0.125 0.000 2.579 1679 S HA 0.125 4.596 4.470 0.002 0.000 0.275 1679 S C 0.929 175.563 174.600 0.056 0.000 1.345 1679 S CA -0.321 57.914 58.200 0.058 0.000 1.031 1679 S CB 0.646 63.858 63.200 0.019 0.000 0.892 1679 S HN 0.320 nan 8.310 nan 0.000 0.529 1680 K N 1.244 121.528 120.400 -0.194 0.000 2.228 1680 K HA 0.011 4.332 4.320 0.002 0.000 0.202 1680 K C 0.296 176.838 176.600 -0.096 0.000 1.051 1680 K CA 0.708 56.765 56.287 -0.382 0.000 0.960 1680 K CB -0.279 31.856 32.500 -0.608 0.000 0.743 1680 K HN 0.863 nan 8.250 nan 0.000 0.458 1681 N N -0.940 117.726 118.700 -0.057 0.000 2.396 1681 N HA 0.157 4.898 4.740 0.002 0.000 0.275 1681 N C -2.892 172.616 175.510 -0.004 0.000 1.218 1681 N CA -1.754 51.286 53.050 -0.018 0.000 0.812 1681 N CB 1.620 40.087 38.487 -0.033 0.000 1.592 1681 N HN -0.356 nan 8.380 nan 0.000 0.480 1682 P HA 0.040 nan 4.420 nan 0.000 0.231 1682 P C 1.022 178.322 177.300 -0.000 0.000 1.168 1682 P CA 0.993 64.097 63.100 0.008 0.000 0.779 1682 P CB 0.501 32.208 31.700 0.012 0.000 0.844 1683 Q N 0.434 120.231 119.800 -0.006 0.000 2.020 1683 Q HA -0.022 4.319 4.340 0.002 0.000 0.198 1683 Q C 0.839 176.833 176.000 -0.011 0.000 0.974 1683 Q CA 1.283 57.081 55.803 -0.008 0.000 0.829 1683 Q CB -0.880 27.851 28.738 -0.011 0.000 0.894 1683 Q HN 0.424 nan 8.270 nan 0.000 0.433 1684 N N 0.197 118.887 118.700 -0.018 0.000 2.898 1684 N HA 0.175 4.916 4.740 0.002 0.000 0.245 1684 N C -2.644 172.853 175.510 -0.022 0.000 1.185 1684 N CA -1.744 51.294 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 -0.066 nan 4.420 nan 0.000 0.240 1685 P C 1.177 178.472 177.300 -0.008 0.000 1.186 1685 P CA 1.016 64.112 63.100 -0.007 0.000 0.755 1685 P CB 0.022 31.723 31.700 0.001 0.000 0.870 1686 T N -4.817 109.727 114.554 -0.016 0.000 2.894 1686 T HA -0.061 4.290 4.350 0.002 0.000 0.258 1686 T C 0.855 175.541 174.700 -0.024 0.000 1.043 1686 T CA 0.425 62.516 62.100 -0.015 0.000 1.141 1686 T CB -0.706 68.151 68.868 -0.018 0.000 0.873 1686 T HN -0.025 nan 8.240 nan 0.000 0.449 1687 D N 1.577 121.951 120.400 -0.044 0.000 2.352 1687 D HA 0.336 4.977 4.640 0.002 0.000 0.245 1687 D C -0.006 176.239 176.300 -0.092 0.000 1.224 1687 D CA -0.396 53.565 54.000 -0.066 0.000 0.879 1687 D CB 0.006 40.756 40.800 -0.083 0.000 1.057 1687 D HN 0.385 nan 8.370 nan 0.000 0.491 1688 L N 2.576 123.767 121.223 -0.053 0.000 2.544 1688 L HA 0.399 4.740 4.340 0.002 0.000 0.256 1688 L C 0.447 177.268 176.870 -0.083 0.000 1.097 1688 L CA -1.186 53.640 54.840 -0.023 0.000 0.812 1688 L CB 0.204 42.320 42.059 0.096 0.000 1.440 1688 L HN 0.312 nan 8.230 nan 0.000 0.496 1689 Y N -0.515 119.819 120.300 0.057 0.000 2.289 1689 Y HA 0.035 4.586 4.550 0.002 0.000 0.332 1689 Y C 1.076 177.059 175.900 0.139 0.000 1.324 1689 Y CA -0.164 57.984 58.100 0.080 0.000 1.478 1689 Y CB 0.472 38.985 38.460 0.088 0.000 1.378 1689 Y HN 0.471 nan 8.280 nan 0.000 0.558 1690 D N -1.198 119.406 120.400 0.340 0.000 2.338 1690 D HA 0.063 4.703 4.640 0.002 0.000 0.208 1690 D C 0.531 177.033 176.300 0.337 0.000 0.997 1690 D CA 0.869 55.040 54.000 0.285 0.000 0.880 1690 D CB 0.650 41.565 40.800 0.191 0.000 0.980 1690 D HN 0.459 nan 8.370 nan 0.000 0.509 1691 T N -0.784 113.989 114.554 0.364 0.000 2.661 1691 T HA 0.455 4.806 4.350 0.002 0.000 0.305 1691 T C -1.977 172.923 174.700 0.335 0.000 1.441 1691 T CA -0.651 61.660 62.100 0.351 0.000 0.999 1691 T CB 1.317 70.326 68.868 0.235 0.000 1.650 1691 T HN -0.138 nan 8.240 nan 0.000 0.489 1692 V N -0.474 119.595 119.914 0.259 0.000 3.007 1692 V HA 0.964 5.085 4.120 0.002 0.000 0.311 1692 V C -0.337 175.701 176.094 -0.094 0.000 1.120 1692 V CA -0.474 61.901 62.300 0.126 0.000 0.980 1692 V CB 1.409 33.340 31.823 0.180 0.000 1.033 1692 V HN 1.012 nan 8.190 nan 0.000 0.429 1693 T N 0.048 114.489 114.554 -0.189 0.000 2.858 1693 T HA 0.409 4.760 4.350 0.002 0.000 0.285 1693 T C 0.351 174.853 174.700 -0.331 0.000 1.052 1693 T CA 0.313 62.103 62.100 -0.515 0.000 1.009 1693 T CB 1.954 70.317 68.868 -0.841 0.000 1.241 1693 T HN 1.016 nan 8.240 nan 0.000 0.542 1694 D N 0.866 120.966 120.400 -0.499 0.000 2.323 1694 D HA 0.040 4.681 4.640 0.002 0.000 0.209 1694 D C 0.348 176.651 176.300 0.004 0.000 0.973 1694 D CA 0.427 54.259 54.000 -0.280 0.000 0.874 1694 D CB 0.044 40.601 40.800 -0.405 0.000 0.930 1694 D HN 0.386 nan 8.370 nan 0.000 0.521 1695 N N 0.225 118.949 118.700 0.040 0.000 3.127 1695 N HA -0.060 4.681 4.740 0.002 0.000 0.239 1695 N C 0.571 176.203 175.510 0.203 0.000 1.200 1695 N CA -0.042 53.129 53.050 0.201 0.000 0.924 1695 N CB 1.250 39.792 38.487 0.091 0.000 1.583 1695 N HN -0.148 nan 8.380 nan 0.000 0.645 1696 V N 2.040 122.112 119.914 0.264 0.000 2.490 1696 V HA -0.080 4.041 4.120 0.002 0.000 0.250 1696 V C 1.223 177.322 176.094 0.009 0.000 1.061 1696 V CA 1.745 64.088 62.300 0.073 0.000 1.064 1696 V CB -0.828 30.820 31.823 -0.292 0.000 0.670 1696 V HN 0.661 nan 8.190 nan 0.000 0.461 1697 H N -0.979 118.220 119.070 0.215 0.000 2.548 1697 H HA 0.324 4.881 4.556 0.002 0.000 0.265 1697 H C 1.015 176.491 175.328 0.246 0.000 0.969 1697 H CA 1.132 57.291 56.048 0.184 0.000 1.155 1697 H CB -0.024 29.819 29.762 0.134 0.000 1.394 1697 H HN 0.696 nan 8.280 nan 0.000 0.570 1698 H N -0.685 118.483 119.070 0.163 0.000 3.383 1698 H HA 0.143 4.701 4.556 0.002 0.000 0.204 1698 H C -2.984 172.354 175.328 0.016 0.000 1.262 1698 H CA -1.657 54.450 56.048 0.098 0.000 1.350 1698 H CB 0.601 30.422 29.762 0.098 0.000 2.400 1698 H HN 0.152 nan 8.280 nan 0.000 0.547 1699 P HA 0.041 nan 4.420 nan 0.000 0.269 1699 P C 0.477 177.541 177.300 -0.393 0.000 1.215 1699 P CA 0.191 63.088 63.100 -0.339 0.000 0.780 1699 P CB 1.207 32.535 31.700 -0.620 0.000 0.898 1700 S N 0.116 115.539 115.700 -0.463 0.000 2.733 1700 S HA 0.389 4.860 4.470 0.002 0.000 0.247 1700 S C 0.022 174.273 174.600 -0.582 0.000 1.043 1700 S CA -0.255 57.653 58.200 -0.487 0.000 1.066 1700 S CB -0.527 62.388 63.200 -0.476 0.000 1.045 1700 S HN 0.367 nan 8.310 nan 0.000 0.586 1701 L N -1.998 118.864 121.223 -0.602 0.000 2.556 1701 L HA 0.878 5.219 4.340 0.002 0.000 0.257 1701 L C -1.771 174.678 176.870 -0.702 0.000 0.955 1701 L CA -1.098 53.457 54.840 -0.475 0.000 0.850 1701 L CB 0.538 42.379 42.059 -0.363 0.000 1.398 1701 L HN -0.010 nan 8.230 nan 0.000 0.412 1702 F N 1.174 120.966 119.950 -0.265 0.000 2.563 1702 F HA 0.845 5.373 4.527 0.001 0.000 0.316 1702 F C -0.255 175.374 175.800 -0.285 0.000 1.076 1702 F CA -1.009 56.820 58.000 -0.285 0.000 0.921 1702 F CB 2.692 41.545 39.000 -0.245 0.000 1.209 1702 F HN 0.327 nan 8.300 nan 0.000 0.462 1703 V N 2.639 122.419 119.914 -0.224 0.000 2.376 1703 V HA 0.707 4.828 4.120 0.002 0.000 0.287 1703 V C -0.249 175.537 176.094 -0.514 0.000 1.015 1703 V CA -0.767 61.215 62.300 -0.531 0.000 0.834 1703 V CB 1.218 32.539 31.823 -0.837 0.000 1.001 1703 V HN 0.887 nan 8.190 nan 0.000 0.428 1704 A N 3.979 126.576 122.820 -0.371 0.000 2.295 1704 A HA 0.867 5.188 4.320 0.002 0.000 0.318 1704 A C -0.306 176.910 177.584 -0.614 0.000 1.134 1704 A CA -0.186 51.684 52.037 -0.277 0.000 0.827 1704 A CB 0.556 19.588 19.000 0.053 0.000 1.136 1704 A HN 0.753 nan 8.150 nan 0.000 0.493 1705 F N -0.485 119.383 119.950 -0.135 0.000 2.729 1705 F HA 0.329 4.857 4.527 0.001 0.000 0.315 1705 F C -0.757 174.717 175.800 -0.544 0.000 1.102 1705 F CA -0.119 57.665 58.000 -0.360 0.000 1.204 1705 F CB 0.284 38.962 39.000 -0.537 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 0.182 0.000 2.536 1706 Y HA 0.314 4.865 4.550 0.002 0.000 0.347 1706 Y C 0.926 176.861 175.900 0.059 0.000 1.000 1706 Y CA -1.767 56.408 58.100 0.125 0.000 1.051 1706 Y CB 0.838 39.378 38.460 0.133 0.000 1.259 1706 Y HN -0.250 nan 8.280 nan 0.000 0.468 1707 D N 0.325 120.830 120.400 0.175 0.000 2.310 1707 D HA -0.108 4.533 4.640 0.002 0.000 0.212 1707 D C -0.206 175.890 176.300 -0.340 0.000 0.965 1707 D CA 1.671 55.584 54.000 -0.146 0.000 0.879 1707 D CB 0.106 40.715 40.800 -0.319 0.000 0.921 1707 D HN 0.472 nan 8.370 nan 0.000 0.510 1708 Y N -0.036 120.367 120.300 0.173 0.000 2.629 1708 Y HA 0.290 4.841 4.550 0.002 0.000 0.282 1708 Y C 1.189 177.216 175.900 0.211 0.000 0.994 1708 Y CA -0.416 57.780 58.100 0.160 0.000 1.126 1708 Y CB 0.300 38.824 38.460 0.108 0.000 1.187 1708 Y HN -0.167 nan 8.280 nan 0.000 0.600 1709 Q N 0.328 120.312 119.800 0.307 0.000 2.356 1709 Q HA 0.490 4.831 4.340 0.002 0.000 0.205 1709 Q C 0.230 176.350 176.000 0.199 0.000 0.901 1709 Q CA 0.060 56.019 55.803 0.260 0.000 0.938 1709 Q CB 0.865 29.717 28.738 0.189 0.000 1.081 1709 Q HN 0.379 nan 8.270 nan 0.000 0.517 1710 A N 0.187 123.084 122.820 0.128 0.000 2.515 1710 A HA 0.565 4.886 4.320 0.002 0.000 0.298 1710 A C -2.148 175.340 177.584 -0.160 0.000 1.059 1710 A CA -0.490 51.475 52.037 -0.121 0.000 0.698 1710 A CB 1.096 20.024 19.000 -0.120 0.000 1.289 1710 A HN 0.206 nan 8.150 nan 0.000 0.404 1711 Y N 2.545 122.509 120.300 -0.560 0.000 2.338 1711 Y HA 0.577 5.128 4.550 0.001 0.000 0.333 1711 Y C -2.506 173.267 175.900 -0.213 0.000 0.968 1711 Y CA -2.422 55.442 58.100 -0.393 0.000 1.123 1711 Y CB 2.605 40.758 38.460 -0.511 0.000 1.165 1711 Y HN 0.450 nan 8.280 nan 0.000 0.452 1712 P HA 0.088 nan 4.420 nan 0.000 0.230 1712 P C 0.436 177.513 177.300 -0.371 0.000 1.791 1712 P CA 0.450 63.277 63.100 -0.454 0.000 1.020 1712 P CB 0.294 31.534 31.700 -0.767 0.000 1.977 1713 E N 0.875 120.943 120.200 -0.220 0.000 2.077 1713 E HA -0.159 4.192 4.350 0.002 0.000 0.193 1713 E C -0.295 176.017 176.600 -0.481 0.000 0.989 1713 E CA 1.219 57.435 56.400 -0.306 0.000 0.800 1713 E CB 0.063 29.545 29.700 -0.364 0.000 0.746 1713 E HN 0.321 nan 8.360 nan 0.000 0.452 1714 Y N -0.722 119.668 120.300 0.151 0.000 2.462 1714 Y HA 0.407 4.958 4.550 0.002 0.000 0.346 1714 Y C -0.646 175.366 175.900 0.187 0.000 0.976 1714 Y CA -1.140 57.054 58.100 0.156 0.000 1.044 1714 Y CB 1.555 40.115 38.460 0.166 0.000 1.230 1714 Y HN -0.081 nan 8.280 nan 0.000 0.455 1715 L N 4.576 125.921 121.223 0.203 0.000 2.298 1715 L HA 0.608 4.949 4.340 0.002 0.000 0.284 1715 L C -1.104 175.748 176.870 -0.029 0.000 1.013 1715 L CA -0.681 54.119 54.840 -0.067 0.000 0.824 1715 L CB 0.507 42.425 42.059 -0.234 0.000 1.221 1715 L HN 0.531 nan 8.230 nan 0.000 0.418 1716 I N 4.393 124.938 120.570 -0.042 0.000 2.331 1716 I HA 0.312 4.483 4.170 0.002 0.000 0.292 1716 I C -0.078 176.030 176.117 -0.015 0.000 0.998 1716 I CA -0.217 61.022 61.300 -0.102 0.000 1.267 1716 I CB 1.296 39.118 38.000 -0.298 0.000 1.386 1716 I HN 0.537 nan 8.210 nan 0.000 0.476 1717 T N 7.272 121.808 114.554 -0.029 0.000 2.772 1717 T HA 0.597 4.948 4.350 0.002 0.000 0.288 1717 T C -0.486 174.202 174.700 -0.020 0.000 0.994 1717 T CA -0.392 61.673 62.100 -0.059 0.000 0.951 1717 T CB 0.362 69.215 68.868 -0.025 0.000 0.933 1717 T HN 0.402 nan 8.240 nan 0.000 0.447 1718 F N -0.340 119.491 119.950 -0.199 0.000 2.640 1718 F HA 0.898 5.426 4.527 0.002 0.000 0.324 1718 F C 0.709 176.489 175.800 -0.033 0.000 1.077 1718 F CA -1.513 56.419 58.000 -0.113 0.000 0.965 1718 F CB 0.978 39.892 39.000 -0.143 0.000 1.351 1718 F HN 0.408 nan 8.300 nan 0.000 0.487 1719 R N 0.308 120.947 120.500 0.231 0.000 2.444 1719 R HA 0.738 5.079 4.340 0.002 0.000 0.201 1719 R C 0.853 177.322 176.300 0.282 0.000 0.861 1719 R CA 1.678 57.853 56.100 0.125 0.000 1.034 1719 R CB -1.237 29.116 30.300 0.088 0.000 1.347 1719 R HN 1.780 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 4.321 4.320 0.002 0.000 0.191 1720 K CA 0.000 56.476 56.287 0.316 0.000 0.838 1720 K CB 0.000 32.706 32.500 0.344 0.000 1.064 1720 K HN 0.000 nan 8.250 nan 0.000 0.543