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 3lqi_1_C DATA FIRST_RESID 1565 DATA SEQUENCE SGNFCPLCDK CYDDDDYESK MMQCGKCDRW VHSKCENLSD EMYEILSNLP DATA SEQUENCE ESVAYTCVNC TERHPAEWRL ALEKELQISL KQVLTALLNS RTTSHLLRYX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXQQ PLDLEGVKRK DATA SEQUENCE MDQGNYTSVL EFSDDIVKII QAAINSDGGQ PEIKKANSMV KSFFIRQMER DATA SEQUENCE VFPWFSVKKS RFWEPNKVSS 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 1565 S HA 0.000 nan 4.470 nan 0.000 0.327 1565 S C 0.000 174.509 174.600 -0.152 0.000 1.055 1565 S CA 0.000 58.151 58.200 -0.082 0.000 1.107 1565 S CB 0.000 63.152 63.200 -0.079 0.000 0.593 1566 G N 0.943 109.613 108.800 -0.217 0.000 2.349 1566 G HA2 0.551 4.516 3.960 0.008 0.000 0.294 1566 G HA3 0.551 4.516 3.960 0.008 0.000 0.294 1566 G C -1.688 172.854 174.900 -0.596 0.000 1.380 1566 G CA -0.048 44.785 45.100 -0.444 0.000 0.811 1566 G HN 0.216 nan 8.290 nan 0.000 0.519 1567 N N -1.874 116.127 118.700 -1.165 0.000 3.635 1567 N HA 0.703 5.447 4.740 0.008 0.000 0.347 1567 N C -1.763 172.917 175.510 -1.383 0.000 1.596 1567 N CA -0.494 51.990 53.050 -0.943 0.000 0.778 1567 N CB 1.422 39.678 38.487 -0.383 0.000 2.436 1567 N HN 0.314 nan 8.380 nan 0.000 0.569 1568 F N 0.292 120.111 119.950 -0.218 0.000 2.588 1568 F HA 0.408 4.940 4.527 0.008 0.000 0.310 1568 F C 0.299 176.284 175.800 0.309 0.000 1.082 1568 F CA -0.873 57.159 58.000 0.052 0.000 0.929 1568 F CB 1.354 40.373 39.000 0.031 0.000 1.254 1568 F HN 0.334 nan 8.300 nan 0.000 0.455 1569 C N 6.121 125.724 119.300 0.504 0.000 2.566 1569 C HA 0.257 4.722 4.460 0.008 0.000 0.393 1569 C C -0.674 174.481 174.990 0.275 0.000 1.309 1569 C CA -1.534 57.680 59.018 0.326 0.000 1.801 1569 C CB 0.077 27.980 27.740 0.271 0.000 2.493 1569 C HN 0.651 nan 8.230 nan 0.000 0.575 1570 P HA -0.126 nan 4.420 nan 0.000 0.223 1570 P C 1.261 178.646 177.300 0.143 0.000 1.144 1570 P CA 1.504 64.701 63.100 0.162 0.000 0.783 1570 P CB 0.126 31.907 31.700 0.135 0.000 0.771 1571 L N -0.488 120.833 121.223 0.162 0.000 2.249 1571 L HA 0.020 4.364 4.340 0.008 0.000 0.207 1571 L C 2.600 179.549 176.870 0.131 0.000 1.090 1571 L CA 1.278 56.204 54.840 0.143 0.000 0.802 1571 L CB -0.484 41.668 42.059 0.155 0.000 0.947 1571 L HN 0.136 nan 8.230 nan 0.000 0.453 1572 C N -4.045 115.354 119.300 0.164 0.000 3.392 1572 C HA 0.299 4.764 4.460 0.008 0.000 0.301 1572 C C 0.563 175.628 174.990 0.125 0.000 1.354 1572 C CA -0.688 58.406 59.018 0.126 0.000 1.732 1572 C CB 0.058 27.863 27.740 0.108 0.000 2.269 1572 C HN 0.523 nan 8.230 nan 0.000 0.673 1573 D N 1.330 121.825 120.400 0.159 0.000 2.800 1573 D HA -0.144 4.501 4.640 0.008 0.000 0.232 1573 D C -0.211 176.204 176.300 0.191 0.000 1.137 1573 D CA 1.282 55.359 54.000 0.128 0.000 0.718 1573 D CB -1.073 39.743 40.800 0.027 0.000 1.084 1573 D HN 0.715 nan 8.370 nan 0.000 0.432 1574 K N 0.087 120.679 120.400 0.321 0.000 2.259 1574 K HA 0.521 4.846 4.320 0.008 0.000 0.252 1574 K C 0.697 177.598 176.600 0.501 0.000 0.936 1574 K CA -0.794 55.709 56.287 0.360 0.000 0.810 1574 K CB 1.847 34.484 32.500 0.228 0.000 1.143 1574 K HN 0.305 nan 8.250 nan 0.000 0.427 1575 C N 1.233 120.777 119.300 0.406 0.000 2.639 1575 C HA 0.580 5.045 4.460 0.008 0.000 0.360 1575 C C -0.386 174.579 174.990 -0.042 0.000 1.351 1575 C CA -0.612 58.300 59.018 -0.177 0.000 2.408 1575 C CB -0.905 26.613 27.740 -0.369 0.000 2.517 1575 C HN 0.856 nan 8.230 nan 0.000 0.696 1576 Y N -1.690 118.435 120.300 -0.292 0.000 2.521 1576 Y HA 0.604 5.158 4.550 0.008 0.000 0.332 1576 Y C -1.128 174.596 175.900 -0.293 0.000 1.121 1576 Y CA -1.115 56.843 58.100 -0.237 0.000 1.037 1576 Y CB 0.552 38.860 38.460 -0.254 0.000 1.330 1576 Y HN 0.662 nan 8.280 nan 0.000 0.452 1577 D N 2.840 123.175 120.400 -0.108 0.000 2.225 1577 D HA 0.101 4.745 4.640 0.008 0.000 0.249 1577 D C -0.068 176.146 176.300 -0.144 0.000 1.052 1577 D CA -0.250 53.651 54.000 -0.166 0.000 0.909 1577 D CB 1.764 42.482 40.800 -0.137 0.000 1.186 1577 D HN 0.732 nan 8.370 nan 0.000 0.431 1578 D N 0.340 120.654 120.400 -0.143 0.000 2.264 1578 D HA -0.124 4.521 4.640 0.008 0.000 0.208 1578 D C 0.697 176.834 176.300 -0.271 0.000 0.966 1578 D CA 1.016 54.917 54.000 -0.165 0.000 0.864 1578 D CB 0.147 40.920 40.800 -0.045 0.000 0.933 1578 D HN 0.479 nan 8.370 nan 0.000 0.499 1579 D N -0.004 120.285 120.400 -0.185 0.000 2.587 1579 D HA 0.015 4.660 4.640 0.008 0.000 0.233 1579 D C -0.407 175.793 176.300 -0.166 0.000 1.213 1579 D CA -0.398 53.538 54.000 -0.106 0.000 0.827 1579 D CB -0.205 40.599 40.800 0.007 0.000 1.006 1579 D HN -0.162 nan 8.370 nan 0.000 0.490 1580 D N -0.083 120.077 120.400 -0.400 0.000 2.349 1580 D HA 0.164 4.809 4.640 0.008 0.000 0.232 1580 D C -0.820 175.130 176.300 -0.583 0.000 1.071 1580 D CA -0.748 53.057 54.000 -0.325 0.000 0.832 1580 D CB 0.513 41.165 40.800 -0.247 0.000 1.086 1580 D HN 0.033 nan 8.370 nan 0.000 0.504 1581 Y N 1.570 121.778 120.300 -0.153 0.000 2.588 1581 Y HA 0.214 4.769 4.550 0.008 0.000 0.247 1581 Y C 1.831 177.672 175.900 -0.098 0.000 1.157 1581 Y CA -0.301 57.709 58.100 -0.150 0.000 1.215 1581 Y CB 0.613 39.011 38.460 -0.104 0.000 1.245 1581 Y HN 0.470 nan 8.280 nan 0.000 0.534 1582 E N 0.163 120.364 120.200 0.001 0.000 2.107 1582 E HA -0.080 4.275 4.350 0.008 0.000 0.191 1582 E C 0.734 177.309 176.600 -0.042 0.000 0.982 1582 E CA 0.457 56.854 56.400 -0.006 0.000 0.809 1582 E CB 0.208 29.898 29.700 -0.017 0.000 0.756 1582 E HN 0.143 nan 8.360 nan 0.000 0.459 1583 S N 0.003 115.650 115.700 -0.088 0.000 2.585 1583 S HA 0.213 4.688 4.470 0.008 0.000 0.277 1583 S C -0.675 173.826 174.600 -0.165 0.000 1.241 1583 S CA -0.670 57.467 58.200 -0.105 0.000 1.041 1583 S CB 0.861 64.027 63.200 -0.057 0.000 0.987 1583 S HN 0.039 nan 8.310 nan 0.000 0.512 1584 K N 3.778 124.022 120.400 -0.261 0.000 2.285 1584 K HA 0.425 4.750 4.320 0.008 0.000 0.286 1584 K C -0.512 175.856 176.600 -0.385 0.000 1.072 1584 K CA 0.243 56.199 56.287 -0.553 0.000 0.913 1584 K CB 0.691 32.490 32.500 -1.168 0.000 1.067 1584 K HN 0.589 nan 8.250 nan 0.000 0.479 1585 M N 2.590 122.108 119.600 -0.136 0.000 2.575 1585 M HA 0.429 4.914 4.480 0.008 0.000 0.284 1585 M C -1.300 175.134 176.300 0.223 0.000 1.253 1585 M CA -1.128 54.154 55.300 -0.031 0.000 0.861 1585 M CB 2.153 34.682 32.600 -0.119 0.000 1.733 1585 M HN 0.312 nan 8.290 nan 0.000 0.462 1586 M N 1.398 120.949 119.600 -0.082 0.000 2.383 1586 M HA 0.420 4.904 4.480 0.008 0.000 0.325 1586 M C -0.631 175.403 176.300 -0.443 0.000 1.092 1586 M CA -0.243 54.872 55.300 -0.309 0.000 0.961 1586 M CB 1.856 33.937 32.600 -0.864 0.000 1.672 1586 M HN 0.532 nan 8.290 nan 0.000 0.438 1587 Q N 1.697 121.067 119.800 -0.717 0.000 2.331 1587 Q HA 0.367 4.712 4.340 0.008 0.000 0.257 1587 Q C -0.839 174.938 176.000 -0.372 0.000 0.957 1587 Q CA -0.532 54.685 55.803 -0.978 0.000 0.923 1587 Q CB 1.177 28.934 28.738 -1.635 0.000 1.212 1587 Q HN 0.951 nan 8.270 nan 0.000 0.443 1588 C N 4.401 123.586 119.300 -0.193 0.000 2.638 1588 C HA 0.237 4.702 4.460 0.008 0.000 0.410 1588 C C 1.803 176.673 174.990 -0.200 0.000 1.404 1588 C CA 0.356 59.278 59.018 -0.160 0.000 1.651 1588 C CB -0.776 26.860 27.740 -0.173 0.000 2.495 1588 C HN 1.061 nan 8.230 nan 0.000 0.606 1589 G N 4.570 113.264 108.800 -0.178 0.000 2.498 1589 G HA2 -0.160 3.805 3.960 0.008 0.000 0.219 1589 G HA3 -0.160 3.805 3.960 0.008 0.000 0.219 1589 G C 1.548 176.380 174.900 -0.112 0.000 1.119 1589 G CA 0.736 45.752 45.100 -0.139 0.000 0.766 1589 G HN 0.768 nan 8.290 nan 0.000 0.552 1590 K N 0.089 120.418 120.400 -0.118 0.000 2.063 1590 K HA 0.036 4.361 4.320 0.008 0.000 0.204 1590 K C 2.291 178.850 176.600 -0.069 0.000 1.039 1590 K CA 1.267 57.503 56.287 -0.085 0.000 0.957 1590 K CB -0.376 32.074 32.500 -0.084 0.000 0.764 1590 K HN 0.379 nan 8.250 nan 0.000 0.447 1591 C N -0.198 119.058 119.300 -0.074 0.000 3.038 1591 C HA 0.351 4.816 4.460 0.008 0.000 0.279 1591 C C -0.326 174.631 174.990 -0.054 0.000 1.276 1591 C CA -0.325 58.666 59.018 -0.045 0.000 1.697 1591 C CB -0.449 27.278 27.740 -0.021 0.000 2.032 1591 C HN 0.529 nan 8.230 nan 0.000 0.636 1592 D N 0.305 120.638 120.400 -0.113 0.000 3.067 1592 D HA -0.150 4.495 4.640 0.008 0.000 0.216 1592 D C 0.180 176.364 176.300 -0.193 0.000 1.162 1592 D CA 1.256 55.151 54.000 -0.176 0.000 0.960 1592 D CB -0.896 39.849 40.800 -0.092 0.000 1.129 1592 D HN 0.620 nan 8.370 nan 0.000 0.408 1593 R N -0.561 119.883 120.500 -0.093 0.000 2.594 1593 R HA 0.268 4.613 4.340 0.008 0.000 0.272 1593 R C 0.396 176.624 176.300 -0.120 0.000 1.074 1593 R CA 0.016 56.137 56.100 0.035 0.000 1.105 1593 R CB 0.270 30.631 30.300 0.101 0.000 1.008 1593 R HN 0.068 nan 8.270 nan 0.000 0.472 1594 W N 1.063 122.268 121.300 -0.159 0.000 2.438 1594 W HA 0.388 5.053 4.660 0.008 0.000 0.324 1594 W C -0.247 176.023 176.519 -0.415 0.000 1.119 1594 W CA -0.344 56.732 57.345 -0.448 0.000 1.221 1594 W CB 1.137 30.014 29.460 -0.972 0.000 1.253 1594 W HN 0.081 nan 8.180 nan 0.000 0.555 1595 V N 2.295 122.119 119.914 -0.151 0.000 2.709 1595 V HA 0.227 4.352 4.120 0.008 0.000 0.308 1595 V C -0.474 175.459 176.094 -0.269 0.000 1.062 1595 V CA -1.363 60.834 62.300 -0.170 0.000 0.901 1595 V CB 1.354 33.163 31.823 -0.023 0.000 1.003 1595 V HN 0.444 nan 8.190 nan 0.000 0.425 1596 H N 1.650 120.669 119.070 -0.084 0.000 2.848 1596 H HA 0.120 4.681 4.556 0.008 0.000 0.341 1596 H C 1.483 176.722 175.328 -0.148 0.000 1.060 1596 H CA 0.673 56.649 56.048 -0.119 0.000 1.444 1596 H CB 1.022 30.742 29.762 -0.071 0.000 1.446 1596 H HN 0.830 nan 8.280 nan 0.000 0.583 1597 S N 2.651 118.299 115.700 -0.086 0.000 2.383 1597 S HA -0.216 4.259 4.470 0.008 0.000 0.227 1597 S C 1.598 176.183 174.600 -0.026 0.000 1.026 1597 S CA 1.165 59.297 58.200 -0.114 0.000 0.981 1597 S CB -0.087 62.963 63.200 -0.251 0.000 0.818 1597 S HN 0.625 nan 8.310 nan 0.000 0.472 1598 K N 1.025 121.412 120.400 -0.022 0.000 2.211 1598 K HA 0.181 4.506 4.320 0.008 0.000 0.203 1598 K C 1.924 178.545 176.600 0.035 0.000 1.050 1598 K CA 1.010 57.295 56.287 -0.004 0.000 0.945 1598 K CB -1.430 31.046 32.500 -0.040 0.000 0.732 1598 K HN 0.438 nan 8.250 nan 0.000 0.451 1599 C N 1.723 121.064 119.300 0.069 0.000 2.448 1599 C HA 0.061 4.526 4.460 0.008 0.000 0.280 1599 C C 1.542 176.604 174.990 0.120 0.000 1.398 1599 C CA 0.322 59.398 59.018 0.097 0.000 1.774 1599 C CB -0.622 27.209 27.740 0.150 0.000 1.888 1599 C HN 0.442 nan 8.230 nan 0.000 0.519 1600 E N 0.813 121.089 120.200 0.126 0.000 2.444 1600 E HA 0.056 4.411 4.350 0.008 0.000 0.191 1600 E C -0.141 176.571 176.600 0.188 0.000 1.041 1600 E CA -0.007 56.519 56.400 0.210 0.000 0.883 1600 E CB -0.393 29.469 29.700 0.270 0.000 1.024 1600 E HN 0.488 nan 8.360 nan 0.000 0.470 1601 N N 0.874 119.644 118.700 0.118 0.000 2.705 1601 N HA -0.211 4.533 4.740 0.008 0.000 0.255 1601 N C -0.714 174.857 175.510 0.102 0.000 1.008 1601 N CA 0.713 53.817 53.050 0.091 0.000 0.742 1601 N CB -1.420 37.117 38.487 0.083 0.000 0.906 1601 N HN 0.269 nan 8.380 nan 0.000 0.541 1602 L N 0.512 121.796 121.223 0.101 0.000 2.296 1602 L HA 0.313 4.657 4.340 0.008 0.000 0.286 1602 L C 1.164 178.075 176.870 0.069 0.000 1.023 1602 L CA -0.677 54.231 54.840 0.112 0.000 0.812 1602 L CB 1.523 43.673 42.059 0.151 0.000 1.223 1602 L HN 0.183 nan 8.230 nan 0.000 0.421 1603 S N 0.418 116.162 115.700 0.073 0.000 2.596 1603 S HA 0.057 4.532 4.470 0.008 0.000 0.260 1603 S C 0.608 175.242 174.600 0.058 0.000 1.336 1603 S CA -0.659 57.577 58.200 0.059 0.000 0.993 1603 S CB 0.944 64.187 63.200 0.072 0.000 0.923 1603 S HN 0.587 nan 8.310 nan 0.000 0.567 1604 D N 0.712 121.140 120.400 0.048 0.000 2.219 1604 D HA -0.067 4.578 4.640 0.008 0.000 0.205 1604 D C 1.818 178.124 176.300 0.011 0.000 0.970 1604 D CA 1.209 55.242 54.000 0.055 0.000 0.851 1604 D CB -0.240 40.591 40.800 0.053 0.000 0.943 1604 D HN 0.731 nan 8.370 nan 0.000 0.488 1605 E N 0.045 120.250 120.200 0.008 0.000 2.051 1605 E HA -0.127 4.227 4.350 0.008 0.000 0.192 1605 E C 2.062 178.557 176.600 -0.176 0.000 0.991 1605 E CA 0.698 57.035 56.400 -0.105 0.000 0.799 1605 E CB -0.026 29.762 29.700 0.146 0.000 0.748 1605 E HN 0.178 nan 8.360 nan 0.000 0.449 1606 M N -0.081 119.514 119.600 -0.008 0.000 2.213 1606 M HA -0.149 4.336 4.480 0.008 0.000 0.263 1606 M C 2.216 178.528 176.300 0.020 0.000 1.062 1606 M CA 1.277 56.597 55.300 0.034 0.000 1.105 1606 M CB -0.917 31.743 32.600 0.101 0.000 1.385 1606 M HN 0.183 nan 8.290 nan 0.000 0.417 1607 Y N 1.883 122.114 120.300 -0.117 0.000 2.181 1607 Y HA -0.189 4.366 4.550 0.007 0.000 0.288 1607 Y C 2.222 177.988 175.900 -0.223 0.000 1.146 1607 Y CA 1.675 59.694 58.100 -0.136 0.000 1.164 1607 Y CB -0.165 38.223 38.460 -0.121 0.000 0.982 1607 Y HN 0.224 nan 8.280 nan 0.000 0.515 1608 E N 0.467 120.409 120.200 -0.429 0.000 2.031 1608 E HA -0.214 4.140 4.350 0.008 0.000 0.193 1608 E C 2.422 178.631 176.600 -0.651 0.000 0.994 1608 E CA 1.778 57.705 56.400 -0.787 0.000 0.800 1608 E CB -0.514 28.258 29.700 -1.547 0.000 0.752 1608 E HN 0.584 nan 8.360 nan 0.000 0.447 1609 I N 0.900 121.195 120.570 -0.459 0.000 2.208 1609 I HA -0.275 3.900 4.170 0.008 0.000 0.245 1609 I C 2.574 178.651 176.117 -0.068 0.000 1.097 1609 I CA 0.633 61.879 61.300 -0.090 0.000 1.363 1609 I CB -0.262 37.790 38.000 0.087 0.000 1.051 1609 I HN 0.087 nan 8.210 nan 0.000 0.413 1610 L N 0.542 121.707 121.223 -0.097 0.000 2.083 1610 L HA -0.171 4.173 4.340 0.008 0.000 0.209 1610 L C 2.381 179.169 176.870 -0.137 0.000 1.083 1610 L CA 1.816 56.625 54.840 -0.053 0.000 0.752 1610 L CB -0.629 41.415 42.059 -0.025 0.000 0.899 1610 L HN 0.048 nan 8.230 nan 0.000 0.433 1611 S N 0.271 115.801 115.700 -0.284 0.000 2.595 1611 S HA -0.017 4.458 4.470 0.008 0.000 0.235 1611 S C 1.079 175.598 174.600 -0.135 0.000 0.974 1611 S CA 0.801 58.836 58.200 -0.275 0.000 0.942 1611 S CB -0.499 62.447 63.200 -0.424 0.000 0.766 1611 S HN 0.589 nan 8.310 nan 0.000 0.536 1612 N N 0.182 118.835 118.700 -0.078 0.000 2.160 1612 N HA 0.243 4.988 4.740 0.008 0.000 0.226 1612 N C -0.379 175.135 175.510 0.007 0.000 1.256 1612 N CA -0.158 52.884 53.050 -0.012 0.000 0.890 1612 N CB 0.265 38.777 38.487 0.042 0.000 1.116 1612 N HN 0.204 nan 8.380 nan 0.000 0.517 1613 L N 2.175 123.402 121.223 0.007 0.000 2.475 1613 L HA 0.278 4.623 4.340 0.008 0.000 0.250 1613 L C -1.500 175.379 176.870 0.015 0.000 1.224 1613 L CA -1.148 53.706 54.840 0.024 0.000 0.821 1613 L CB -0.442 41.646 42.059 0.049 0.000 1.141 1613 L HN 0.058 nan 8.230 nan 0.000 0.494 1614 P HA 0.125 nan 4.420 nan 0.000 0.279 1614 P C -0.250 177.056 177.300 0.010 0.000 1.239 1614 P CA -0.400 62.707 63.100 0.011 0.000 0.789 1614 P CB 0.633 32.340 31.700 0.011 0.000 0.933 1615 E N 1.117 121.318 120.200 0.002 0.000 2.171 1615 E HA -0.201 4.154 4.350 0.008 0.000 0.197 1615 E C 1.823 178.423 176.600 -0.000 0.000 0.997 1615 E CA 1.784 58.181 56.400 -0.004 0.000 0.810 1615 E CB -0.429 29.266 29.700 -0.008 0.000 0.738 1615 E HN 0.571 nan 8.360 nan 0.000 0.467 1616 S N 1.049 116.751 115.700 0.004 0.000 2.419 1616 S HA -0.112 4.363 4.470 0.008 0.000 0.235 1616 S C 1.328 175.936 174.600 0.014 0.000 1.019 1616 S CA 0.863 59.066 58.200 0.005 0.000 0.982 1616 S CB -0.717 62.486 63.200 0.005 0.000 0.789 1616 S HN 0.215 nan 8.310 nan 0.000 0.490 1617 V N -0.405 119.526 119.914 0.027 0.000 2.318 1617 V HA 0.883 5.008 4.120 0.008 0.000 0.271 1617 V C -0.123 176.005 176.094 0.057 0.000 1.030 1617 V CA -0.867 61.467 62.300 0.057 0.000 0.844 1617 V CB 0.049 31.920 31.823 0.080 0.000 1.015 1617 V HN 0.482 nan 8.190 nan 0.000 0.460 1618 A N 4.922 127.767 122.820 0.043 0.000 2.337 1618 A HA 0.716 5.041 4.320 0.008 0.000 0.329 1618 A C -0.768 176.817 177.584 0.001 0.000 1.146 1618 A CA -0.805 51.235 52.037 0.005 0.000 0.800 1618 A CB 1.030 20.006 19.000 -0.040 0.000 1.220 1618 A HN 1.160 nan 8.150 nan 0.000 0.472 1619 Y N 2.317 122.504 120.300 -0.187 0.000 2.511 1619 Y HA 0.403 4.958 4.550 0.008 0.000 0.332 1619 Y C 0.597 176.302 175.900 -0.325 0.000 1.177 1619 Y CA 0.823 58.667 58.100 -0.427 0.000 1.422 1619 Y CB 0.727 38.824 38.460 -0.606 0.000 1.271 1619 Y HN 0.699 nan 8.280 nan 0.000 0.550 1620 T N 5.032 118.841 114.554 -1.242 0.000 2.840 1620 T HA 0.469 4.823 4.350 0.008 0.000 0.287 1620 T C 0.179 174.225 174.700 -1.091 0.000 0.991 1620 T CA -0.761 60.852 62.100 -0.811 0.000 0.964 1620 T CB -0.283 68.398 68.868 -0.311 0.000 0.954 1620 T HN 1.034 nan 8.240 nan 0.000 0.438 1621 C N 1.790 120.677 119.300 -0.688 0.000 2.832 1621 C HA 0.398 4.862 4.460 0.008 0.000 0.299 1621 C C 1.885 176.791 174.990 -0.141 0.000 1.440 1621 C CA -0.394 58.445 59.018 -0.299 0.000 2.191 1621 C CB -0.656 27.053 27.740 -0.052 0.000 2.243 1621 C HN 0.782 nan 8.230 nan 0.000 0.720 1622 V N 2.704 122.625 119.914 0.011 0.000 3.623 1622 V HA 0.038 4.163 4.120 0.008 0.000 0.271 1622 V C 1.500 177.622 176.094 0.046 0.000 1.248 1622 V CA 1.074 63.407 62.300 0.055 0.000 1.156 1622 V CB -1.127 30.765 31.823 0.115 0.000 0.870 1622 V HN 0.821 nan 8.190 nan 0.000 0.453 1623 N N -1.450 117.262 118.700 0.020 0.000 2.254 1623 N HA 0.062 4.806 4.740 0.008 0.000 0.190 1623 N C 1.051 176.562 175.510 0.002 0.000 1.107 1623 N CA 0.658 53.722 53.050 0.023 0.000 0.869 1623 N CB 0.556 39.059 38.487 0.028 0.000 0.983 1623 N HN 0.456 nan 8.380 nan 0.000 0.487 1624 C N -0.525 118.757 119.300 -0.030 0.000 3.580 1624 C HA 0.220 4.685 4.460 0.008 0.000 0.337 1624 C C 0.884 175.838 174.990 -0.060 0.000 1.412 1624 C CA -0.380 58.611 59.018 -0.047 0.000 1.797 1624 C CB -0.300 27.395 27.740 -0.076 0.000 2.470 1624 C HN 0.110 nan 8.230 nan 0.000 0.691 1625 T N 2.299 116.813 114.554 -0.066 0.000 2.761 1625 T HA 0.039 4.394 4.350 0.008 0.000 0.287 1625 T C 0.890 175.520 174.700 -0.116 0.000 0.931 1625 T CA 0.971 63.011 62.100 -0.101 0.000 1.164 1625 T CB 0.482 69.294 68.868 -0.094 0.000 0.876 1625 T HN 0.506 nan 8.240 nan 0.000 0.534 1626 E N 2.479 122.604 120.200 -0.125 0.000 2.079 1626 E HA 0.066 4.421 4.350 0.008 0.000 0.191 1626 E C 0.883 177.381 176.600 -0.169 0.000 0.961 1626 E CA 0.190 56.546 56.400 -0.074 0.000 0.823 1626 E CB 0.288 29.969 29.700 -0.033 0.000 0.789 1626 E HN 0.292 nan 8.360 nan 0.000 0.459 1627 R N 0.985 121.346 120.500 -0.232 0.000 2.615 1627 R HA 0.298 4.642 4.340 0.008 0.000 0.270 1627 R C -0.645 175.340 176.300 -0.524 0.000 1.081 1627 R CA 0.207 56.178 56.100 -0.216 0.000 1.154 1627 R CB 0.336 30.564 30.300 -0.120 0.000 1.063 1627 R HN 0.227 nan 8.270 nan 0.000 0.519 1628 H N 0.175 119.231 119.070 -0.024 0.000 3.017 1628 H HA 0.310 4.871 4.556 0.008 0.000 0.340 1628 H C -1.957 173.347 175.328 -0.040 0.000 1.014 1628 H CA -1.331 54.699 56.048 -0.031 0.000 1.341 1628 H CB 1.027 30.778 29.762 -0.017 0.000 1.739 1628 H HN 0.381 nan 8.280 nan 0.000 0.506 1629 P HA 0.248 nan 4.420 nan 0.000 0.271 1629 P C -0.402 176.804 177.300 -0.158 0.000 1.233 1629 P CA -0.615 62.458 63.100 -0.045 0.000 0.789 1629 P CB 0.614 32.261 31.700 -0.088 0.000 0.951 1630 A N 1.260 123.940 122.820 -0.233 0.000 2.531 1630 A HA -0.022 4.303 4.320 0.008 0.000 0.236 1630 A C 1.290 178.699 177.584 -0.292 0.000 1.062 1630 A CA 0.008 51.885 52.037 -0.266 0.000 0.760 1630 A CB -0.143 18.718 19.000 -0.231 0.000 0.995 1630 A HN 0.671 nan 8.150 nan 0.000 0.501 1631 E N 1.930 122.043 120.200 -0.146 0.000 2.110 1631 E HA -0.210 4.145 4.350 0.008 0.000 0.193 1631 E C 1.636 178.198 176.600 -0.063 0.000 0.988 1631 E CA 1.681 58.029 56.400 -0.087 0.000 0.804 1631 E CB -0.221 29.467 29.700 -0.020 0.000 0.745 1631 E HN 1.022 nan 8.360 nan 0.000 0.458 1632 W N 2.329 123.609 121.300 -0.033 0.000 2.363 1632 W HA -0.147 4.518 4.660 0.007 0.000 0.296 1632 W C 1.959 178.500 176.519 0.038 0.000 1.212 1632 W CA 0.960 58.313 57.345 0.013 0.000 1.260 1632 W CB -0.684 28.805 29.460 0.048 0.000 1.131 1632 W HN -0.032 nan 8.180 nan 0.000 0.530 1633 R N 1.436 121.220 120.500 -1.194 0.000 2.062 1633 R HA -0.103 4.241 4.340 0.008 0.000 0.231 1633 R C 2.515 178.543 176.300 -0.452 0.000 1.136 1633 R CA 2.318 57.709 56.100 -1.180 0.000 0.948 1633 R CB -1.077 28.503 30.300 -1.201 0.000 0.845 1633 R HN 0.312 nan 8.270 nan 0.000 0.430 1634 L N 0.016 121.049 121.223 -0.317 0.000 2.083 1634 L HA -0.038 4.306 4.340 0.008 0.000 0.209 1634 L C 2.557 179.373 176.870 -0.090 0.000 1.083 1634 L CA 1.242 55.984 54.840 -0.162 0.000 0.752 1634 L CB -0.658 41.327 42.059 -0.123 0.000 0.899 1634 L HN 0.372 nan 8.230 nan 0.000 0.433 1635 A N 0.031 122.813 122.820 -0.063 0.000 1.930 1635 A HA -0.182 4.142 4.320 0.008 0.000 0.217 1635 A C 2.201 179.799 177.584 0.024 0.000 1.175 1635 A CA 1.355 53.392 52.037 -0.000 0.000 0.627 1635 A CB -0.530 18.494 19.000 0.040 0.000 0.815 1635 A HN 0.309 nan 8.150 nan 0.000 0.443 1636 L N 0.280 121.524 121.223 0.035 0.000 2.027 1636 L HA -0.127 4.217 4.340 0.008 0.000 0.206 1636 L C 2.161 179.053 176.870 0.037 0.000 1.074 1636 L CA 2.427 57.312 54.840 0.075 0.000 0.745 1636 L CB -0.730 41.416 42.059 0.145 0.000 0.898 1636 L HN 0.524 nan 8.230 nan 0.000 0.433 1637 E N -0.653 119.539 120.200 -0.014 0.000 2.085 1637 E HA -0.229 4.126 4.350 0.008 0.000 0.194 1637 E C 2.146 178.748 176.600 0.005 0.000 0.994 1637 E CA 1.136 57.530 56.400 -0.010 0.000 0.801 1637 E CB -0.158 29.515 29.700 -0.044 0.000 0.743 1637 E HN 0.370 nan 8.360 nan 0.000 0.453 1638 K N 0.742 121.140 120.400 -0.003 0.000 2.057 1638 K HA -0.183 4.142 4.320 0.008 0.000 0.207 1638 K C 2.148 178.757 176.600 0.015 0.000 1.049 1638 K CA 1.061 57.349 56.287 0.002 0.000 0.931 1638 K CB -0.066 32.431 32.500 -0.004 0.000 0.714 1638 K HN -0.017 nan 8.250 nan 0.000 0.440 1639 E N 1.402 121.619 120.200 0.029 0.000 2.085 1639 E HA -0.178 4.177 4.350 0.008 0.000 0.194 1639 E C 1.888 178.527 176.600 0.064 0.000 0.994 1639 E CA 0.862 57.288 56.400 0.043 0.000 0.801 1639 E CB -0.331 29.407 29.700 0.063 0.000 0.743 1639 E HN 0.125 nan 8.360 nan 0.000 0.453 1640 L N 0.574 121.844 121.223 0.079 0.000 1.989 1640 L HA -0.210 4.135 4.340 0.008 0.000 0.211 1640 L C 2.071 178.967 176.870 0.044 0.000 1.071 1640 L CA 1.922 56.822 54.840 0.101 0.000 0.749 1640 L CB -0.738 41.365 42.059 0.074 0.000 0.890 1640 L HN 0.128 nan 8.230 nan 0.000 0.431 1641 Q N -0.219 119.591 119.800 0.016 0.000 2.084 1641 Q HA -0.151 4.194 4.340 0.008 0.000 0.202 1641 Q C 2.408 178.394 176.000 -0.024 0.000 0.978 1641 Q CA 2.111 57.909 55.803 -0.008 0.000 0.844 1641 Q CB -0.437 28.306 28.738 0.009 0.000 0.898 1641 Q HN 0.629 nan 8.270 nan 0.000 0.426 1642 I N 0.532 121.095 120.570 -0.013 0.000 2.226 1642 I HA -0.249 3.925 4.170 0.008 0.000 0.245 1642 I C 2.215 178.298 176.117 -0.057 0.000 1.100 1642 I CA 0.938 62.222 61.300 -0.025 0.000 1.374 1642 I CB -0.213 37.776 38.000 -0.018 0.000 1.057 1642 I HN 0.063 nan 8.210 nan 0.000 0.413 1643 S N 0.921 116.584 115.700 -0.061 0.000 2.355 1643 S HA -0.080 4.395 4.470 0.008 0.000 0.222 1643 S C 2.003 176.506 174.600 -0.162 0.000 1.031 1643 S CA 1.143 59.248 58.200 -0.158 0.000 0.993 1643 S CB -0.324 62.784 63.200 -0.153 0.000 0.859 1643 S HN 0.325 nan 8.310 nan 0.000 0.453 1644 L N 1.381 122.522 121.223 -0.135 0.000 2.042 1644 L HA -0.146 4.198 4.340 0.008 0.000 0.210 1644 L C 2.576 179.297 176.870 -0.248 0.000 1.076 1644 L CA 1.368 55.926 54.840 -0.470 0.000 0.749 1644 L CB -0.516 41.102 42.059 -0.735 0.000 0.893 1644 L HN 0.291 nan 8.230 nan 0.000 0.432 1645 K N 0.226 120.559 120.400 -0.111 0.000 2.057 1645 K HA -0.264 4.060 4.320 0.008 0.000 0.207 1645 K C 2.216 178.825 176.600 0.014 0.000 1.049 1645 K CA 1.569 57.849 56.287 -0.011 0.000 0.931 1645 K CB -0.046 32.453 32.500 -0.002 0.000 0.714 1645 K HN 0.269 nan 8.250 nan 0.000 0.440 1646 Q N 0.274 120.056 119.800 -0.030 0.000 2.084 1646 Q HA -0.150 4.195 4.340 0.008 0.000 0.202 1646 Q C 1.915 177.924 176.000 0.016 0.000 0.978 1646 Q CA 1.744 57.531 55.803 -0.026 0.000 0.844 1646 Q CB 0.111 28.796 28.738 -0.088 0.000 0.898 1646 Q HN 0.204 nan 8.270 nan 0.000 0.426 1647 V N 0.856 120.791 119.914 0.034 0.000 2.307 1647 V HA -0.250 3.875 4.120 0.008 0.000 0.245 1647 V C 2.279 178.536 176.094 0.271 0.000 1.045 1647 V CA 1.495 63.890 62.300 0.158 0.000 1.024 1647 V CB -0.587 31.424 31.823 0.313 0.000 0.651 1647 V HN 0.400 nan 8.190 nan 0.000 0.449 1648 L N -0.008 121.409 121.223 0.324 0.000 2.046 1648 L HA -0.141 4.204 4.340 0.008 0.000 0.208 1648 L C 2.479 179.464 176.870 0.192 0.000 1.077 1648 L CA 2.376 57.397 54.840 0.300 0.000 0.747 1648 L CB -0.950 41.303 42.059 0.323 0.000 0.896 1648 L HN 0.353 nan 8.230 nan 0.000 0.432 1649 T N -0.160 114.481 114.554 0.145 0.000 2.684 1649 T HA -0.214 4.141 4.350 0.008 0.000 0.267 1649 T C 1.912 176.696 174.700 0.140 0.000 1.036 1649 T CA 1.450 63.618 62.100 0.114 0.000 1.148 1649 T CB -0.573 68.342 68.868 0.079 0.000 0.863 1649 T HN 0.533 nan 8.240 nan 0.000 0.436 1650 A N 1.133 124.051 122.820 0.163 0.000 1.902 1650 A HA -0.009 4.316 4.320 0.008 0.000 0.217 1650 A C 2.321 180.121 177.584 0.360 0.000 1.181 1650 A CA 1.249 53.427 52.037 0.235 0.000 0.623 1650 A CB -0.820 18.283 19.000 0.172 0.000 0.818 1650 A HN 0.486 nan 8.150 nan 0.000 0.443 1651 L N -0.822 120.604 121.223 0.338 0.000 2.056 1651 L HA -0.143 4.202 4.340 0.008 0.000 0.207 1651 L C 2.495 179.467 176.870 0.168 0.000 1.078 1651 L CA 0.995 56.033 54.840 0.330 0.000 0.749 1651 L CB -0.555 41.650 42.059 0.242 0.000 0.901 1651 L HN 0.353 nan 8.230 nan 0.000 0.433 1652 L N -0.151 121.151 121.223 0.133 0.000 2.191 1652 L HA -0.172 4.173 4.340 0.008 0.000 0.212 1652 L C 1.811 178.721 176.870 0.066 0.000 1.103 1652 L CA 0.884 55.774 54.840 0.082 0.000 0.769 1652 L CB -0.430 41.676 42.059 0.079 0.000 0.908 1652 L HN 0.393 nan 8.230 nan 0.000 0.438 1653 N N -1.221 117.529 118.700 0.084 0.000 2.299 1653 N HA 0.005 4.749 4.740 0.008 0.000 0.187 1653 N C 0.611 176.139 175.510 0.030 0.000 1.099 1653 N CA 0.145 53.231 53.050 0.059 0.000 0.867 1653 N CB 0.551 39.081 38.487 0.072 0.000 0.974 1653 N HN 0.048 nan 8.380 nan 0.000 0.477 1654 S N 0.827 116.529 115.700 0.005 0.000 2.562 1654 S HA 0.155 4.629 4.470 0.008 0.000 0.275 1654 S C 1.475 175.988 174.600 -0.146 0.000 1.281 1654 S CA -0.691 57.421 58.200 -0.146 0.000 1.045 1654 S CB 1.565 64.475 63.200 -0.484 0.000 0.962 1654 S HN 0.329 nan 8.310 nan 0.000 0.503 1655 R N 2.451 122.861 120.500 -0.150 0.000 2.115 1655 R HA -0.078 4.267 4.340 0.008 0.000 0.230 1655 R C 1.736 177.979 176.300 -0.094 0.000 1.111 1655 R CA 2.125 58.169 56.100 -0.093 0.000 0.976 1655 R CB -1.372 28.880 30.300 -0.079 0.000 0.870 1655 R HN 0.744 nan 8.270 nan 0.000 0.445 1656 T N -3.102 111.331 114.554 -0.202 0.000 3.025 1656 T HA -0.027 4.328 4.350 0.008 0.000 0.270 1656 T C 1.385 176.093 174.700 0.014 0.000 1.126 1656 T CA 1.521 63.539 62.100 -0.136 0.000 1.105 1656 T CB -0.022 68.671 68.868 -0.292 0.000 0.884 1656 T HN 0.234 nan 8.240 nan 0.000 0.522 1657 T N 0.522 115.062 114.554 -0.024 0.000 3.010 1657 T HA 0.266 4.620 4.350 0.008 0.000 0.257 1657 T C 1.835 176.553 174.700 0.030 0.000 1.020 1657 T CA 0.422 62.525 62.100 0.005 0.000 0.938 1657 T CB -0.156 68.705 68.868 -0.012 0.000 1.049 1657 T HN 0.435 nan 8.240 nan 0.000 0.522 1658 S N 2.159 117.913 115.700 0.089 0.000 2.381 1658 S HA -0.250 4.225 4.470 0.008 0.000 0.230 1658 S C 1.998 176.667 174.600 0.114 0.000 1.052 1658 S CA 2.034 60.285 58.200 0.085 0.000 1.068 1658 S CB -0.359 62.882 63.200 0.069 0.000 0.918 1658 S HN 0.815 nan 8.310 nan 0.000 0.448 1659 H N 0.287 119.348 119.070 -0.016 0.000 2.556 1659 H HA 0.209 4.770 4.556 0.007 0.000 0.268 1659 H C 1.466 176.795 175.328 0.001 0.000 0.996 1659 H CA 0.427 56.469 56.048 -0.010 0.000 1.157 1659 H CB -0.553 29.201 29.762 -0.013 0.000 1.355 1659 H HN 0.457 nan 8.280 nan 0.000 0.597 1660 L N 0.370 121.406 121.223 -0.311 0.000 2.640 1660 L HA 0.158 4.502 4.340 0.008 0.000 0.230 1660 L C 2.080 178.891 176.870 -0.098 0.000 1.123 1660 L CA -0.062 54.621 54.840 -0.262 0.000 0.900 1660 L CB 0.143 42.012 42.059 -0.315 0.000 1.146 1660 L HN 0.119 nan 8.230 nan 0.000 0.484 1661 L N -0.107 121.087 121.223 -0.049 0.000 2.056 1661 L HA -0.081 4.264 4.340 0.008 0.000 0.207 1661 L C 1.389 178.264 176.870 0.009 0.000 1.078 1661 L CA 1.262 56.096 54.840 -0.012 0.000 0.749 1661 L CB -0.150 41.913 42.059 0.005 0.000 0.901 1661 L HN 0.224 nan 8.230 nan 0.000 0.433 1662 R N -1.064 119.450 120.500 0.023 0.000 2.502 1662 R HA 0.218 4.562 4.340 0.008 0.000 0.300 1662 R C -0.864 175.489 176.300 0.087 0.000 0.984 1662 R CA -0.665 55.465 56.100 0.051 0.000 0.882 1662 R CB 1.235 31.557 30.300 0.036 0.000 1.180 1662 R HN -0.176 nan 8.270 nan 0.000 0.444 1704 Q N 2.882 122.616 119.800 -0.109 0.000 2.394 1704 Q HA 0.452 4.796 4.340 0.008 0.000 0.259 1704 Q C -2.618 173.293 176.000 -0.147 0.000 1.021 1704 Q CA -1.756 53.970 55.803 -0.129 0.000 0.805 1704 Q CB 1.543 30.198 28.738 -0.139 0.000 1.226 1704 Q HN -0.101 nan 8.270 nan 0.000 0.476 1705 P HA 0.018 nan 4.420 nan 0.000 0.267 1705 P C -0.474 176.705 177.300 -0.202 0.000 1.205 1705 P CA -0.219 62.801 63.100 -0.133 0.000 0.765 1705 P CB 0.714 32.370 31.700 -0.073 0.000 0.828 1706 L N 2.182 123.253 121.223 -0.253 0.000 2.693 1706 L HA 0.242 4.587 4.340 0.008 0.000 0.235 1706 L C 0.251 176.982 176.870 -0.232 0.000 1.127 1706 L CA 0.787 55.382 54.840 -0.409 0.000 0.914 1706 L CB -0.869 40.691 42.059 -0.831 0.000 1.193 1706 L HN 0.480 nan 8.230 nan 0.000 0.502 1707 D N -3.952 116.373 120.400 -0.125 0.000 2.643 1707 D HA 0.211 4.855 4.640 0.008 0.000 0.283 1707 D C 0.700 176.962 176.300 -0.064 0.000 1.242 1707 D CA -0.696 53.271 54.000 -0.055 0.000 0.863 1707 D CB 0.294 41.107 40.800 0.020 0.000 1.382 1707 D HN -0.211 nan 8.370 nan 0.000 0.444 1708 L N -0.197 120.991 121.223 -0.058 0.000 2.201 1708 L HA -0.045 4.299 4.340 0.008 0.000 0.212 1708 L C 1.910 178.781 176.870 0.003 0.000 1.105 1708 L CA 1.143 55.957 54.840 -0.043 0.000 0.775 1708 L CB -0.441 41.593 42.059 -0.041 0.000 0.913 1708 L HN 0.500 nan 8.230 nan 0.000 0.440 1709 E N 0.225 120.428 120.200 0.006 0.000 2.106 1709 E HA -0.151 4.204 4.350 0.008 0.000 0.192 1709 E C 2.249 178.862 176.600 0.020 0.000 0.984 1709 E CA 1.009 57.421 56.400 0.020 0.000 0.806 1709 E CB -0.210 29.500 29.700 0.018 0.000 0.750 1709 E HN 0.556 nan 8.360 nan 0.000 0.458 1710 G N 0.932 109.732 108.800 0.001 0.000 2.408 1710 G HA2 -0.206 3.759 3.960 0.008 0.000 0.217 1710 G HA3 -0.206 3.759 3.960 0.008 0.000 0.217 1710 G C 1.737 176.651 174.900 0.023 0.000 1.150 1710 G CA 0.511 45.605 45.100 -0.010 0.000 0.776 1710 G HN 0.105 nan 8.290 nan 0.000 0.542 1711 V N 0.817 120.761 119.914 0.050 0.000 2.358 1711 V HA -0.145 3.979 4.120 0.008 0.000 0.246 1711 V C 2.661 178.905 176.094 0.249 0.000 1.047 1711 V CA 2.232 64.632 62.300 0.168 0.000 1.035 1711 V CB -0.369 31.495 31.823 0.069 0.000 0.658 1711 V HN 0.450 nan 8.190 nan 0.000 0.452 1712 K N 0.287 120.780 120.400 0.155 0.000 2.057 1712 K HA -0.232 4.093 4.320 0.008 0.000 0.207 1712 K C 2.398 179.069 176.600 0.118 0.000 1.049 1712 K CA 1.703 58.080 56.287 0.152 0.000 0.931 1712 K CB -0.170 32.389 32.500 0.099 0.000 0.714 1712 K HN 0.326 nan 8.250 nan 0.000 0.440 1713 R N 1.074 121.617 120.500 0.072 0.000 2.073 1713 R HA -0.169 4.176 4.340 0.008 0.000 0.234 1713 R C 2.313 178.622 176.300 0.014 0.000 1.134 1713 R CA 1.987 58.107 56.100 0.033 0.000 0.952 1713 R CB -0.156 30.149 30.300 0.008 0.000 0.850 1713 R HN 0.103 nan 8.270 nan 0.000 0.433 1714 K N 0.266 120.663 120.400 -0.006 0.000 2.097 1714 K HA -0.182 4.142 4.320 0.008 0.000 0.206 1714 K C 2.191 178.729 176.600 -0.104 0.000 1.049 1714 K CA 1.757 57.961 56.287 -0.138 0.000 0.933 1714 K CB -0.124 32.191 32.500 -0.309 0.000 0.717 1714 K HN 0.231 nan 8.250 nan 0.000 0.442 1715 M N 0.675 120.376 119.600 0.168 0.000 2.099 1715 M HA -0.166 4.318 4.480 0.008 0.000 0.262 1715 M C 0.734 177.117 176.300 0.138 0.000 1.067 1715 M CA 1.866 57.361 55.300 0.326 0.000 1.124 1715 M CB 0.028 32.881 32.600 0.422 0.000 1.353 1715 M HN 0.061 nan 8.290 nan 0.000 0.410 1716 D N 0.112 120.569 120.400 0.094 0.000 2.348 1716 D HA -0.097 4.548 4.640 0.008 0.000 0.216 1716 D C 1.676 177.991 176.300 0.024 0.000 0.970 1716 D CA 0.828 54.861 54.000 0.054 0.000 0.889 1716 D CB -0.130 40.699 40.800 0.048 0.000 0.912 1716 D HN 0.595 nan 8.370 nan 0.000 0.524 1717 Q N -0.531 119.272 119.800 0.005 0.000 2.435 1717 Q HA 0.129 4.473 4.340 0.008 0.000 0.207 1717 Q C 1.126 177.116 176.000 -0.016 0.000 0.956 1717 Q CA 0.617 56.410 55.803 -0.017 0.000 0.917 1717 Q CB 0.503 29.214 28.738 -0.044 0.000 0.997 1717 Q HN 0.265 nan 8.270 nan 0.000 0.497 1718 G N 1.187 109.985 108.800 -0.002 0.000 2.132 1718 G HA2 -0.289 3.675 3.960 0.008 0.000 0.228 1718 G HA3 -0.289 3.675 3.960 0.008 0.000 0.228 1718 G C 0.157 175.047 174.900 -0.016 0.000 1.000 1718 G CA 0.317 45.421 45.100 0.007 0.000 0.693 1718 G HN 0.435 nan 8.290 nan 0.000 0.515 1719 N N -0.760 117.895 118.700 -0.076 0.000 2.322 1719 N HA 0.223 4.968 4.740 0.008 0.000 0.194 1719 N C -0.384 175.009 175.510 -0.195 0.000 1.126 1719 N CA -0.064 52.897 53.050 -0.149 0.000 0.845 1719 N CB 0.181 38.539 38.487 -0.215 0.000 0.976 1719 N HN 0.418 nan 8.380 nan 0.000 0.475 1720 Y N 0.197 120.514 120.300 0.027 0.000 2.369 1720 Y HA 0.168 4.722 4.550 0.007 0.000 0.337 1720 Y C 1.098 177.004 175.900 0.009 0.000 0.961 1720 Y CA -0.962 57.158 58.100 0.034 0.000 1.186 1720 Y CB 1.141 39.631 38.460 0.050 0.000 1.139 1720 Y HN -0.004 nan 8.280 nan 0.000 0.494 1721 T N -2.238 112.420 114.554 0.173 0.000 3.085 1721 T HA 0.285 4.639 4.350 0.008 0.000 0.264 1721 T C 0.110 174.867 174.700 0.095 0.000 1.019 1721 T CA 0.051 62.213 62.100 0.103 0.000 0.910 1721 T CB -0.179 68.730 68.868 0.069 0.000 1.059 1721 T HN 0.413 nan 8.240 nan 0.000 0.542 1722 S N -0.542 115.227 115.700 0.115 0.000 2.541 1722 S HA 0.568 5.043 4.470 0.008 0.000 0.271 1722 S C 0.610 175.197 174.600 -0.022 0.000 1.133 1722 S CA -0.633 57.607 58.200 0.067 0.000 0.876 1722 S CB 1.697 64.960 63.200 0.106 0.000 1.105 1722 S HN -0.109 nan 8.310 nan 0.000 0.470 1723 V N 1.878 121.691 119.914 -0.167 0.000 2.427 1723 V HA -0.077 4.048 4.120 0.008 0.000 0.248 1723 V C 2.354 178.221 176.094 -0.378 0.000 1.051 1723 V CA 1.772 63.761 62.300 -0.518 0.000 1.048 1723 V CB -0.912 30.283 31.823 -1.046 0.000 0.666 1723 V HN 0.840 nan 8.190 nan 0.000 0.456 1724 L N 0.620 121.788 121.223 -0.091 0.000 2.013 1724 L HA -0.221 4.124 4.340 0.008 0.000 0.212 1724 L C 2.407 179.378 176.870 0.168 0.000 1.073 1724 L CA 2.395 57.347 54.840 0.188 0.000 0.753 1724 L CB -0.748 41.495 42.059 0.306 0.000 0.890 1724 L HN 0.448 nan 8.230 nan 0.000 0.432 1725 E N -1.647 118.649 120.200 0.160 0.000 2.106 1725 E HA -0.263 4.092 4.350 0.008 0.000 0.192 1725 E C 2.141 178.860 176.600 0.199 0.000 0.984 1725 E CA 1.142 57.662 56.400 0.200 0.000 0.806 1725 E CB -0.299 29.557 29.700 0.260 0.000 0.750 1725 E HN 0.530 nan 8.360 nan 0.000 0.458 1726 F N 0.779 120.652 119.950 -0.128 0.000 2.075 1726 F HA -0.195 4.337 4.527 0.009 0.000 0.297 1726 F C 2.572 178.244 175.800 -0.214 0.000 1.113 1726 F CA 1.837 59.527 58.000 -0.517 0.000 1.218 1726 F CB -0.783 37.785 39.000 -0.720 0.000 0.984 1726 F HN -0.030 nan 8.300 nan 0.000 0.472 1727 S N 0.038 115.712 115.700 -0.044 0.000 2.353 1727 S HA -0.223 4.252 4.470 0.008 0.000 0.222 1727 S C 1.869 176.473 174.600 0.007 0.000 1.035 1727 S CA 1.891 60.135 58.200 0.073 0.000 1.025 1727 S CB -0.714 62.620 63.200 0.225 0.000 0.902 1727 S HN 0.503 nan 8.310 nan 0.000 0.440 1728 D N 1.194 121.626 120.400 0.054 0.000 2.149 1728 D HA -0.085 4.559 4.640 0.008 0.000 0.198 1728 D C 1.665 177.809 176.300 -0.259 0.000 0.990 1728 D CA 1.195 55.194 54.000 -0.002 0.000 0.839 1728 D CB -0.654 40.227 40.800 0.136 0.000 0.948 1728 D HN 0.430 nan 8.370 nan 0.000 0.460 1729 D N 0.075 120.341 120.400 -0.223 0.000 2.117 1729 D HA -0.081 4.564 4.640 0.008 0.000 0.197 1729 D C 2.258 178.344 176.300 -0.356 0.000 0.987 1729 D CA 0.471 54.316 54.000 -0.259 0.000 0.829 1729 D CB -0.198 40.545 40.800 -0.096 0.000 0.961 1729 D HN 0.289 nan 8.370 nan 0.000 0.460 1730 I N 0.087 120.376 120.570 -0.469 0.000 2.353 1730 I HA -0.179 3.996 4.170 0.008 0.000 0.248 1730 I C 2.343 178.101 176.117 -0.597 0.000 1.119 1730 I CA 0.356 61.285 61.300 -0.618 0.000 1.417 1730 I CB -0.055 37.358 38.000 -0.979 0.000 1.078 1730 I HN -0.122 nan 8.210 nan 0.000 0.421 1731 V N 1.250 120.839 119.914 -0.542 0.000 2.287 1731 V HA -0.313 3.812 4.120 0.008 0.000 0.248 1731 V C 2.443 178.220 176.094 -0.528 0.000 1.053 1731 V CA 1.921 63.793 62.300 -0.713 0.000 1.027 1731 V CB -0.719 30.617 31.823 -0.812 0.000 0.646 1731 V HN 0.400 nan 8.190 nan 0.000 0.447 1732 K N -0.256 119.896 120.400 -0.413 0.000 2.032 1732 K HA -0.149 4.175 4.320 0.008 0.000 0.209 1732 K C 2.050 178.519 176.600 -0.217 0.000 1.048 1732 K CA 1.737 57.835 56.287 -0.315 0.000 0.927 1732 K CB -0.352 31.894 32.500 -0.423 0.000 0.712 1732 K HN 0.389 nan 8.250 nan 0.000 0.441 1733 I N 0.979 121.402 120.570 -0.245 0.000 2.179 1733 I HA -0.294 3.880 4.170 0.008 0.000 0.242 1733 I C 2.290 178.336 176.117 -0.119 0.000 1.088 1733 I CA 1.312 62.507 61.300 -0.175 0.000 1.357 1733 I CB -0.242 37.630 38.000 -0.214 0.000 1.051 1733 I HN 0.133 nan 8.210 nan 0.000 0.409 1734 I N 0.076 120.561 120.570 -0.141 0.000 2.142 1734 I HA -0.315 3.860 4.170 0.008 0.000 0.240 1734 I C 2.657 178.848 176.117 0.123 0.000 1.078 1734 I CA 1.327 62.629 61.300 0.002 0.000 1.343 1734 I CB -0.355 37.708 38.000 0.104 0.000 1.046 1734 I HN 0.251 nan 8.210 nan 0.000 0.405 1735 Q N 1.174 121.052 119.800 0.130 0.000 2.124 1735 Q HA -0.158 4.187 4.340 0.008 0.000 0.202 1735 Q C 2.111 178.186 176.000 0.125 0.000 0.977 1735 Q CA 2.098 58.025 55.803 0.207 0.000 0.850 1735 Q CB -0.279 28.576 28.738 0.196 0.000 0.901 1735 Q HN 0.504 nan 8.270 nan 0.000 0.429 1736 A N 0.015 122.874 122.820 0.064 0.000 1.902 1736 A HA -0.034 4.290 4.320 0.008 0.000 0.217 1736 A C 2.250 179.885 177.584 0.086 0.000 1.181 1736 A CA 1.761 53.840 52.037 0.070 0.000 0.623 1736 A CB -1.069 17.965 19.000 0.058 0.000 0.818 1736 A HN 0.496 nan 8.150 nan 0.000 0.443 1737 A N 0.045 122.913 122.820 0.080 0.000 1.873 1737 A HA -0.044 4.280 4.320 0.008 0.000 0.215 1737 A C 2.115 179.782 177.584 0.139 0.000 1.186 1737 A CA 1.415 53.514 52.037 0.102 0.000 0.616 1737 A CB -0.617 18.418 19.000 0.057 0.000 0.823 1737 A HN 0.479 nan 8.150 nan 0.000 0.442 1738 I N 0.224 120.884 120.570 0.149 0.000 2.163 1738 I HA -0.303 3.871 4.170 0.008 0.000 0.243 1738 I C 1.956 178.134 176.117 0.102 0.000 1.085 1738 I CA 1.530 62.912 61.300 0.137 0.000 1.347 1738 I CB -0.545 37.548 38.000 0.155 0.000 1.044 1738 I HN 0.293 nan 8.210 nan 0.000 0.408 1739 N N 0.456 119.216 118.700 0.101 0.000 2.289 1739 N HA -0.115 4.630 4.740 0.008 0.000 0.184 1739 N C 1.905 177.452 175.510 0.062 0.000 1.016 1739 N CA 1.084 54.182 53.050 0.079 0.000 0.872 1739 N CB -0.275 38.262 38.487 0.082 0.000 0.973 1739 N HN 0.203 nan 8.380 nan 0.000 0.433 1740 S N 0.090 115.828 115.700 0.064 0.000 2.428 1740 S HA -0.116 4.358 4.470 0.008 0.000 0.230 1740 S C 0.046 174.667 174.600 0.036 0.000 1.014 1740 S CA 0.203 58.430 58.200 0.044 0.000 0.957 1740 S CB -0.287 62.937 63.200 0.039 0.000 0.784 1740 S HN 0.397 nan 8.310 nan 0.000 0.499 1741 D N 1.459 121.887 120.400 0.047 0.000 2.890 1741 D HA -0.102 4.543 4.640 0.008 0.000 0.226 1741 D C 0.318 176.625 176.300 0.011 0.000 1.207 1741 D CA 0.679 54.697 54.000 0.030 0.000 0.764 1741 D CB -1.228 39.587 40.800 0.025 0.000 0.948 1741 D HN 0.386 nan 8.370 nan 0.000 0.404 1742 G N 0.708 109.512 108.800 0.007 0.000 2.484 1742 G HA2 0.399 4.364 3.960 0.008 0.000 0.235 1742 G HA3 0.399 4.364 3.960 0.008 0.000 0.235 1742 G C 1.306 176.190 174.900 -0.027 0.000 1.282 1742 G CA -0.214 44.878 45.100 -0.013 0.000 0.857 1742 G HN 0.519 nan 8.290 nan 0.000 0.571 1743 G N 0.091 108.876 108.800 -0.025 0.000 2.551 1743 G HA2 0.038 4.003 3.960 0.008 0.000 0.216 1743 G HA3 0.038 4.003 3.960 0.008 0.000 0.216 1743 G C 0.857 175.736 174.900 -0.034 0.000 1.137 1743 G CA 0.024 45.108 45.100 -0.025 0.000 0.798 1743 G HN 0.570 nan 8.290 nan 0.000 0.536 1744 Q N 0.614 120.389 119.800 -0.042 0.000 2.304 1744 Q HA 0.153 4.497 4.340 0.008 0.000 0.301 1744 Q C -1.346 174.620 176.000 -0.057 0.000 1.063 1744 Q CA -0.965 54.810 55.803 -0.047 0.000 0.947 1744 Q CB 1.155 29.862 28.738 -0.052 0.000 1.201 1744 Q HN 0.070 nan 8.270 nan 0.000 0.389 1745 P HA -0.226 nan 4.420 nan 0.000 0.215 1745 P C 0.689 177.951 177.300 -0.062 0.000 1.157 1745 P CA 1.195 64.267 63.100 -0.046 0.000 0.874 1745 P CB 0.372 32.051 31.700 -0.035 0.000 0.790 1746 E N -0.563 119.595 120.200 -0.070 0.000 2.204 1746 E HA -0.109 4.246 4.350 0.008 0.000 0.194 1746 E C 1.821 178.331 176.600 -0.149 0.000 0.989 1746 E CA 0.992 57.340 56.400 -0.087 0.000 0.824 1746 E CB -1.035 28.622 29.700 -0.072 0.000 0.756 1746 E HN 0.193 nan 8.360 nan 0.000 0.477 1747 I N 0.082 120.544 120.570 -0.181 0.000 2.406 1747 I HA -0.181 3.993 4.170 0.008 0.000 0.249 1747 I C 2.094 178.077 176.117 -0.222 0.000 1.122 1747 I CA 0.605 61.715 61.300 -0.317 0.000 1.431 1747 I CB -0.146 37.697 38.000 -0.261 0.000 1.087 1747 I HN -0.004 nan 8.210 nan 0.000 0.424 1748 K N 1.375 121.701 120.400 -0.123 0.000 2.103 1748 K HA -0.172 4.152 4.320 0.008 0.000 0.207 1748 K C 1.990 178.550 176.600 -0.066 0.000 1.048 1748 K CA 1.450 57.693 56.287 -0.074 0.000 0.930 1748 K CB -0.239 32.232 32.500 -0.049 0.000 0.716 1748 K HN 0.395 nan 8.250 nan 0.000 0.444 1749 K N 0.202 120.557 120.400 -0.074 0.000 2.076 1749 K HA 0.017 4.342 4.320 0.008 0.000 0.204 1749 K C 2.287 178.852 176.600 -0.058 0.000 1.051 1749 K CA 0.966 57.220 56.287 -0.055 0.000 0.949 1749 K CB -0.160 32.309 32.500 -0.051 0.000 0.726 1749 K HN 0.047 nan 8.250 nan 0.000 0.443 1750 A N 2.181 124.938 122.820 -0.105 0.000 1.883 1750 A HA -0.231 4.093 4.320 0.008 0.000 0.217 1750 A C 1.769 179.354 177.584 0.002 0.000 1.186 1750 A CA 1.917 53.905 52.037 -0.081 0.000 0.624 1750 A CB -0.898 17.985 19.000 -0.196 0.000 0.822 1750 A HN 0.367 nan 8.150 nan 0.000 0.444 1751 N N -0.615 118.065 118.700 -0.033 0.000 2.364 1751 N HA -0.115 4.630 4.740 0.008 0.000 0.183 1751 N C 1.810 177.355 175.510 0.058 0.000 1.022 1751 N CA 0.990 54.082 53.050 0.070 0.000 0.883 1751 N CB -0.059 38.458 38.487 0.050 0.000 0.965 1751 N HN 0.494 nan 8.380 nan 0.000 0.438 1752 S N 0.028 115.742 115.700 0.023 0.000 2.446 1752 S HA 0.099 4.574 4.470 0.008 0.000 0.225 1752 S C 1.632 176.253 174.600 0.035 0.000 1.016 1752 S CA 0.603 58.816 58.200 0.021 0.000 0.943 1752 S CB 0.130 63.333 63.200 0.004 0.000 0.786 1752 S HN 0.236 nan 8.310 nan 0.000 0.508 1753 M N 0.631 120.259 119.600 0.047 0.000 2.514 1753 M HA 0.108 4.593 4.480 0.008 0.000 0.258 1753 M C 1.873 178.256 176.300 0.138 0.000 1.159 1753 M CA 0.321 55.665 55.300 0.073 0.000 1.116 1753 M CB -0.052 32.575 32.600 0.044 0.000 1.333 1753 M HN 0.236 nan 8.290 nan 0.000 0.487 1754 V N 0.039 120.042 119.914 0.149 0.000 2.250 1754 V HA -0.329 3.795 4.120 0.008 0.000 0.250 1754 V C 2.267 178.546 176.094 0.307 0.000 1.060 1754 V CA 2.402 64.840 62.300 0.229 0.000 1.030 1754 V CB -1.339 30.615 31.823 0.219 0.000 0.643 1754 V HN 0.476 nan 8.190 nan 0.000 0.445 1755 K N 0.503 121.029 120.400 0.211 0.000 2.009 1755 K HA -0.247 4.078 4.320 0.008 0.000 0.210 1755 K C 2.573 179.259 176.600 0.144 0.000 1.049 1755 K CA 2.043 58.420 56.287 0.149 0.000 0.929 1755 K CB -0.506 31.892 32.500 -0.169 0.000 0.714 1755 K HN 0.500 nan 8.250 nan 0.000 0.440 1756 S N -0.289 115.466 115.700 0.092 0.000 2.368 1756 S HA -0.183 4.292 4.470 0.008 0.000 0.225 1756 S C 1.753 176.438 174.600 0.142 0.000 1.030 1756 S CA 1.264 59.507 58.200 0.072 0.000 0.999 1756 S CB -0.507 62.728 63.200 0.057 0.000 0.844 1756 S HN 0.450 nan 8.310 nan 0.000 0.459 1757 F N 1.375 121.382 119.950 0.095 0.000 2.069 1757 F HA -0.081 4.450 4.527 0.007 0.000 0.298 1757 F C 1.837 177.744 175.800 0.177 0.000 1.113 1757 F CA 1.932 60.002 58.000 0.117 0.000 1.214 1757 F CB -0.825 38.251 39.000 0.127 0.000 0.978 1757 F HN 0.376 nan 8.300 nan 0.000 0.474 1758 F N 0.876 120.925 119.950 0.164 0.000 2.102 1758 F HA -0.185 4.347 4.527 0.007 0.000 0.298 1758 F C 2.117 177.941 175.800 0.039 0.000 1.105 1758 F CA 1.655 59.713 58.000 0.097 0.000 1.239 1758 F CB -0.886 38.259 39.000 0.242 0.000 0.991 1758 F HN 0.020 nan 8.300 nan 0.000 0.474 1759 I N 0.156 120.682 120.570 -0.073 0.000 2.208 1759 I HA -0.336 3.839 4.170 0.008 0.000 0.245 1759 I C 2.640 178.632 176.117 -0.208 0.000 1.097 1759 I CA 1.410 62.597 61.300 -0.188 0.000 1.363 1759 I CB -0.478 37.484 38.000 -0.064 0.000 1.051 1759 I HN 0.101 nan 8.210 nan 0.000 0.413 1760 R N 0.271 120.665 120.500 -0.176 0.000 2.083 1760 R HA -0.188 4.157 4.340 0.008 0.000 0.237 1760 R C 2.353 178.506 176.300 -0.246 0.000 1.137 1760 R CA 1.230 57.217 56.100 -0.188 0.000 0.951 1760 R CB -0.350 29.844 30.300 -0.175 0.000 0.851 1760 R HN 0.421 nan 8.270 nan 0.000 0.434 1761 Q N 0.006 119.599 119.800 -0.345 0.000 2.084 1761 Q HA -0.099 4.246 4.340 0.008 0.000 0.202 1761 Q C 2.092 177.951 176.000 -0.235 0.000 0.978 1761 Q CA 1.254 56.877 55.803 -0.299 0.000 0.844 1761 Q CB -0.154 28.405 28.738 -0.298 0.000 0.898 1761 Q HN 0.335 nan 8.270 nan 0.000 0.426 1762 M N 0.633 120.060 119.600 -0.287 0.000 2.175 1762 M HA -0.144 4.341 4.480 0.008 0.000 0.264 1762 M C 2.054 178.274 176.300 -0.132 0.000 1.063 1762 M CA 1.505 56.687 55.300 -0.197 0.000 1.119 1762 M CB -0.814 31.583 32.600 -0.338 0.000 1.377 1762 M HN 0.369 nan 8.290 nan 0.000 0.415 1763 E N -0.073 120.039 120.200 -0.146 0.000 2.150 1763 E HA -0.172 4.182 4.350 0.008 0.000 0.193 1763 E C 2.053 178.583 176.600 -0.118 0.000 0.985 1763 E CA 0.935 57.272 56.400 -0.107 0.000 0.814 1763 E CB -0.357 29.290 29.700 -0.089 0.000 0.752 1763 E HN 0.419 nan 8.360 nan 0.000 0.466 1764 R N 0.498 120.910 120.500 -0.145 0.000 2.081 1764 R HA -0.080 4.264 4.340 0.008 0.000 0.235 1764 R C 2.315 178.501 176.300 -0.191 0.000 1.131 1764 R CA 1.670 57.685 56.100 -0.142 0.000 0.960 1764 R CB -0.081 30.131 30.300 -0.146 0.000 0.856 1764 R HN 0.148 nan 8.270 nan 0.000 0.436 1765 V N -0.638 119.089 119.914 -0.313 0.000 2.599 1765 V HA -0.022 4.103 4.120 0.008 0.000 0.245 1765 V C 0.318 176.010 176.094 -0.670 0.000 1.046 1765 V CA 1.096 63.061 62.300 -0.559 0.000 1.065 1765 V CB 0.020 31.330 31.823 -0.854 0.000 0.703 1765 V HN 0.099 nan 8.190 nan 0.000 0.464 1766 F N 1.154 120.977 119.950 -0.212 0.000 2.523 1766 F HA 0.406 4.938 4.527 0.008 0.000 0.322 1766 F C -1.415 174.071 175.800 -0.523 0.000 1.361 1766 F CA -2.734 54.977 58.000 -0.483 0.000 1.151 1766 F CB 0.461 39.029 39.000 -0.720 0.000 1.391 1766 F HN 0.043 nan 8.300 nan 0.000 0.566 1767 P HA -0.194 nan 4.420 nan 0.000 0.219 1767 P C 1.479 178.786 177.300 0.013 0.000 1.146 1767 P CA 1.706 64.789 63.100 -0.028 0.000 0.808 1767 P CB -0.044 31.689 31.700 0.054 0.000 0.779 1768 W N -1.265 120.135 121.300 0.166 0.000 2.800 1768 W HA 0.180 4.844 4.660 0.008 0.000 0.249 1768 W C 0.238 176.867 176.519 0.184 0.000 1.294 1768 W CA -0.579 56.854 57.345 0.146 0.000 1.402 1768 W CB -1.365 28.177 29.460 0.137 0.000 1.126 1768 W HN -0.197 nan 8.180 nan 0.000 0.652 1769 F N 2.866 122.422 119.950 -0.657 0.000 2.399 1769 F HA 0.445 4.976 4.527 0.008 0.000 0.334 1769 F C 0.263 175.925 175.800 -0.230 0.000 1.097 1769 F CA -0.881 56.783 58.000 -0.559 0.000 1.076 1769 F CB 1.667 40.028 39.000 -1.066 0.000 1.162 1769 F HN -0.274 nan 8.300 nan 0.000 0.495 1770 S N 5.132 120.370 115.700 -0.769 0.000 2.461 1770 S HA 0.365 4.840 4.470 0.008 0.000 0.322 1770 S C 0.460 174.769 174.600 -0.485 0.000 1.063 1770 S CA -0.727 57.203 58.200 -0.452 0.000 1.120 1770 S CB 0.735 63.765 63.200 -0.284 0.000 0.968 1770 S HN 0.598 nan 8.310 nan 0.000 0.467 1771 V N 6.498 126.366 119.914 -0.078 0.000 2.488 1771 V HA -0.061 4.064 4.120 0.008 0.000 0.246 1771 V C 2.178 178.507 176.094 0.393 0.000 1.046 1771 V CA 1.474 63.909 62.300 0.225 0.000 1.053 1771 V CB -0.446 31.534 31.823 0.262 0.000 0.679 1771 V HN 0.748 nan 8.190 nan 0.000 0.458 1772 K N 0.520 121.044 120.400 0.207 0.000 2.160 1772 K HA -0.188 4.137 4.320 0.008 0.000 0.206 1772 K C 1.916 178.660 176.600 0.240 0.000 1.047 1772 K CA 1.381 57.760 56.287 0.154 0.000 0.930 1772 K CB -0.212 32.282 32.500 -0.012 0.000 0.720 1772 K HN 0.389 nan 8.250 nan 0.000 0.450 1773 K N 0.983 121.456 120.400 0.122 0.000 2.525 1773 K HA 0.054 4.379 4.320 0.008 0.000 0.192 1773 K C 0.471 177.118 176.600 0.078 0.000 1.029 1773 K CA -0.077 56.251 56.287 0.069 0.000 1.029 1773 K CB 0.267 32.746 32.500 -0.036 0.000 0.814 1773 K HN -0.003 nan 8.250 nan 0.000 0.503 1774 S N 1.222 117.015 115.700 0.155 0.000 2.573 1774 S HA -0.046 4.429 4.470 0.008 0.000 0.297 1774 S C 1.142 175.674 174.600 -0.114 0.000 1.280 1774 S CA -0.098 58.104 58.200 0.003 0.000 1.061 1774 S CB 0.527 63.669 63.200 -0.096 0.000 0.812 1774 S HN 0.242 nan 8.310 nan 0.000 0.500 1775 R N 2.795 123.073 120.500 -0.370 0.000 2.200 1775 R HA -0.096 4.249 4.340 0.008 0.000 0.234 1775 R C 0.813 176.733 176.300 -0.634 0.000 1.127 1775 R CA 1.496 57.250 56.100 -0.577 0.000 0.989 1775 R CB -0.259 29.468 30.300 -0.955 0.000 0.869 1775 R HN 0.707 nan 8.270 nan 0.000 0.459 1776 F N -1.678 118.204 119.950 -0.113 0.000 2.797 1776 F HA 0.101 4.632 4.527 0.007 0.000 0.302 1776 F C 0.453 176.167 175.800 -0.143 0.000 1.130 1776 F CA -0.530 57.373 58.000 -0.162 0.000 1.387 1776 F CB -0.170 38.683 39.000 -0.245 0.000 1.107 1776 F HN -0.063 nan 8.300 nan 0.000 0.577 1777 W N 1.000 122.371 121.300 0.119 0.000 2.272 1777 W HA 0.242 4.904 4.660 0.005 0.000 0.318 1777 W C 1.735 178.290 176.519 0.060 0.000 1.255 1777 W CA -0.679 56.723 57.345 0.094 0.000 1.200 1777 W CB 0.756 30.259 29.460 0.072 0.000 1.170 1777 W HN -0.133 nan 8.180 nan 0.000 0.549 1778 E N 3.599 124.006 120.200 0.345 0.000 2.108 1778 E HA -0.261 4.093 4.350 0.008 0.000 0.203 1778 E C -0.255 176.429 176.600 0.141 0.000 1.022 1778 E CA 2.163 58.681 56.400 0.196 0.000 0.823 1778 E CB -1.041 28.758 29.700 0.166 0.000 0.744 1778 E HN 0.187 nan 8.360 nan 0.000 0.456 1779 P HA -0.062 nan 4.420 nan 0.000 0.230 1779 P C -0.037 177.308 177.300 0.075 0.000 1.158 1779 P CA 1.234 64.383 63.100 0.082 0.000 0.769 1779 P CB -0.096 31.637 31.700 0.054 0.000 0.807 1780 N N -0.834 117.930 118.700 0.106 0.000 2.254 1780 N HA 0.062 4.807 4.740 0.008 0.000 0.190 1780 N C 0.452 175.967 175.510 0.009 0.000 1.107 1780 N CA -0.289 52.796 53.050 0.059 0.000 0.869 1780 N CB 0.244 38.782 38.487 0.085 0.000 0.983 1780 N HN 0.170 nan 8.380 nan 0.000 0.487 1781 K N 1.087 121.505 120.400 0.029 0.000 2.230 1781 K HA 0.207 4.532 4.320 0.008 0.000 0.253 1781 K C -0.195 176.405 176.600 0.001 0.000 1.008 1781 K CA -0.184 56.106 56.287 0.006 0.000 0.910 1781 K CB 1.287 33.815 32.500 0.046 0.000 0.994 1781 K HN -0.196 nan 8.250 nan 0.000 0.495 1782 V N 1.760 121.671 119.914 -0.006 0.000 2.546 1782 V HA 0.021 4.145 4.120 0.008 0.000 0.284 1782 V C 0.859 176.961 176.094 0.013 0.000 1.050 1782 V CA 0.196 62.495 62.300 -0.001 0.000 0.981 1782 V CB 1.362 33.182 31.823 -0.006 0.000 0.990 1782 V HN 1.005 nan 8.190 nan 0.000 0.474 1783 S N 0.797 116.505 115.700 0.013 0.000 2.733 1783 S HA 0.161 4.636 4.470 0.008 0.000 0.247 1783 S C 0.609 175.217 174.600 0.014 0.000 1.043 1783 S CA 0.094 58.304 58.200 0.017 0.000 1.066 1783 S CB 0.262 63.474 63.200 0.019 0.000 1.045 1783 S HN 0.787 nan 8.310 nan 0.000 0.586 1784 S N 0.000 115.706 115.700 0.010 0.000 2.498 1784 S HA 0.000 4.475 4.470 0.008 0.000 0.327 1784 S CA 0.000 58.205 58.200 0.009 0.000 1.107 1784 S CB 0.000 63.204 63.200 0.006 0.000 0.593 1784 S HN 0.000 nan 8.310 nan 0.000 0.517