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_B DATA FIRST_RESID 1565 DATA SEQUENCE SGNFCPLCDK CYDDDDYESK MMQCGKCDRW VHSKCENLSD EMYEILSNLP DATA SEQUENCE ESVAYTCVNC TERHPAEWRL ALEKELQISL KQVLTALLNS RTTSHLLRYR DATA SEQUENCE QXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXQ PLDLEGVKRK DATA SEQUENCE MDQGNYTSVL EFSDDIVKII QAAINSDGGQ PEIKKANSMV KSFFIRQMER DATA SEQUENCE VFPWFSVKKS RFWEP 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 0.000 174.553 174.600 -0.079 0.000 1.055 1565 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 1565 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 1566 G N 0.784 109.512 108.800 -0.119 0.000 2.506 1566 G HA2 0.661 4.860 3.960 0.397 0.000 0.292 1566 G HA3 0.661 4.860 3.960 0.397 0.000 0.292 1566 G C -1.823 172.837 174.900 -0.400 0.000 1.425 1566 G CA -0.332 44.592 45.100 -0.292 0.000 0.788 1566 G HN 0.338 nan 8.290 nan 0.000 0.490 1567 N N -1.949 116.228 118.700 -0.872 0.000 3.427 1567 N HA 0.522 5.500 4.740 0.397 0.000 0.313 1567 N C -1.916 172.990 175.510 -1.007 0.000 1.491 1567 N CA -0.522 52.136 53.050 -0.653 0.000 0.870 1567 N CB 1.306 39.651 38.487 -0.237 0.000 1.763 1567 N HN 0.265 nan 8.380 nan 0.000 0.502 1568 F N 0.745 120.531 119.950 -0.273 0.000 2.508 1568 F HA 0.434 5.199 4.527 0.397 0.000 0.325 1568 F C 0.800 176.750 175.800 0.249 0.000 1.090 1568 F CA -0.782 57.200 58.000 -0.031 0.000 0.945 1568 F CB 1.166 40.170 39.000 0.008 0.000 1.156 1568 F HN 0.340 nan 8.300 nan 0.000 0.463 1569 C N 6.664 126.261 119.300 0.495 0.000 2.648 1569 C HA 0.185 4.883 4.460 0.397 0.000 0.415 1569 C C -0.633 174.538 174.990 0.303 0.000 1.366 1569 C CA -1.329 57.910 59.018 0.367 0.000 1.756 1569 C CB 0.040 27.962 27.740 0.304 0.000 2.549 1569 C HN 0.673 nan 8.230 nan 0.000 0.597 1570 P HA -0.095 nan 4.420 nan 0.000 0.228 1570 P C 1.202 178.593 177.300 0.152 0.000 1.151 1570 P CA 1.422 64.626 63.100 0.175 0.000 0.770 1570 P CB 0.129 31.916 31.700 0.146 0.000 0.786 1571 L N -0.376 120.951 121.223 0.175 0.000 2.286 1571 L HA 0.040 4.618 4.340 0.397 0.000 0.203 1571 L C 2.742 179.696 176.870 0.141 0.000 1.068 1571 L CA 1.257 56.187 54.840 0.151 0.000 0.811 1571 L CB -0.647 41.510 42.059 0.163 0.000 0.989 1571 L HN 0.097 nan 8.230 nan 0.000 0.467 1572 C N -3.285 116.123 119.300 0.180 0.000 2.926 1572 C HA 0.271 4.970 4.460 0.397 0.000 0.272 1572 C C 1.041 176.129 174.990 0.164 0.000 1.249 1572 C CA -0.418 58.690 59.018 0.149 0.000 1.691 1572 C CB -0.179 27.642 27.740 0.136 0.000 1.983 1572 C HN 0.646 nan 8.230 nan 0.000 0.615 1573 D N 0.989 121.514 120.400 0.209 0.000 2.723 1573 D HA -0.122 4.757 4.640 0.397 0.000 0.236 1573 D C -0.415 176.107 176.300 0.370 0.000 1.138 1573 D CA 0.967 55.103 54.000 0.226 0.000 0.676 1573 D CB -0.819 40.027 40.800 0.076 0.000 1.069 1573 D HN 0.582 nan 8.370 nan 0.000 0.430 1574 K N 0.290 120.931 120.400 0.402 0.000 2.207 1574 K HA 0.516 5.074 4.320 0.397 0.000 0.255 1574 K C 0.581 177.319 176.600 0.231 0.000 0.941 1574 K CA -0.653 55.837 56.287 0.338 0.000 0.825 1574 K CB 1.363 33.997 32.500 0.224 0.000 1.119 1574 K HN 0.327 nan 8.250 nan 0.000 0.430 1575 C N 1.857 121.068 119.300 -0.148 0.000 2.534 1575 C HA 0.719 5.417 4.460 0.397 0.000 0.385 1575 C C -0.065 174.761 174.990 -0.273 0.000 1.264 1575 C CA -0.729 57.870 59.018 -0.699 0.000 2.342 1575 C CB -1.115 25.945 27.740 -1.134 0.000 2.564 1575 C HN 0.776 nan 8.230 nan 0.000 0.603 1576 Y N -0.555 119.565 120.300 -0.301 0.000 2.609 1576 Y HA 0.672 5.461 4.550 0.398 0.000 0.342 1576 Y C -0.684 175.063 175.900 -0.254 0.000 1.058 1576 Y CA -1.245 56.717 58.100 -0.230 0.000 1.055 1576 Y CB 0.902 39.217 38.460 -0.243 0.000 1.292 1576 Y HN 0.771 nan 8.280 nan 0.000 0.476 1577 D N 1.186 121.565 120.400 -0.034 0.000 2.193 1577 D HA 0.112 4.990 4.640 0.397 0.000 0.244 1577 D C -0.220 176.004 176.300 -0.127 0.000 1.064 1577 D CA -0.209 53.724 54.000 -0.112 0.000 0.845 1577 D CB 1.574 42.298 40.800 -0.126 0.000 1.148 1577 D HN 0.761 nan 8.370 nan 0.000 0.464 1578 D N 1.982 122.317 120.400 -0.108 0.000 2.311 1578 D HA -0.158 4.720 4.640 0.397 0.000 0.212 1578 D C 0.819 176.924 176.300 -0.324 0.000 0.972 1578 D CA 0.952 54.855 54.000 -0.161 0.000 0.887 1578 D CB 0.271 41.058 40.800 -0.021 0.000 0.915 1578 D HN 0.463 nan 8.370 nan 0.000 0.497 1579 D N -0.068 120.178 120.400 -0.257 0.000 2.395 1579 D HA -0.053 4.825 4.640 0.397 0.000 0.213 1579 D C -0.602 175.515 176.300 -0.305 0.000 1.110 1579 D CA -0.229 53.648 54.000 -0.206 0.000 0.835 1579 D CB 0.175 40.955 40.800 -0.033 0.000 0.965 1579 D HN -0.098 nan 8.370 nan 0.000 0.505 1580 D N -0.327 119.802 120.400 -0.452 0.000 2.411 1580 D HA 0.020 4.898 4.640 0.397 0.000 0.225 1580 D C -0.510 175.465 176.300 -0.540 0.000 1.156 1580 D CA -0.265 53.526 54.000 -0.348 0.000 0.874 1580 D CB 0.000 40.660 40.800 -0.234 0.000 1.034 1580 D HN 0.080 nan 8.370 nan 0.000 0.502 1581 Y N 1.977 122.183 120.300 -0.157 0.000 2.658 1581 Y HA 0.222 5.010 4.550 0.396 0.000 0.276 1581 Y C 1.435 177.272 175.900 -0.105 0.000 1.167 1581 Y CA -0.344 57.659 58.100 -0.162 0.000 1.230 1581 Y CB 0.571 38.959 38.460 -0.121 0.000 1.144 1581 Y HN 0.375 nan 8.280 nan 0.000 0.529 1582 E N 0.505 120.698 120.200 -0.012 0.000 2.442 1582 E HA 0.001 4.589 4.350 0.397 0.000 0.195 1582 E C 0.855 177.430 176.600 -0.042 0.000 1.030 1582 E CA 0.150 56.544 56.400 -0.009 0.000 0.869 1582 E CB 0.216 29.905 29.700 -0.019 0.000 0.857 1582 E HN 0.304 nan 8.360 nan 0.000 0.505 1583 S N -0.553 115.092 115.700 -0.092 0.000 2.669 1583 S HA 0.375 5.083 4.470 0.397 0.000 0.270 1583 S C -0.061 174.440 174.600 -0.164 0.000 1.225 1583 S CA -0.837 57.293 58.200 -0.117 0.000 0.991 1583 S CB 1.295 64.416 63.200 -0.132 0.000 0.987 1583 S HN -0.036 nan 8.310 nan 0.000 0.552 1584 K N 1.270 121.506 120.400 -0.273 0.000 2.414 1584 K HA 0.469 5.027 4.320 0.397 0.000 0.251 1584 K C -0.924 175.364 176.600 -0.520 0.000 1.037 1584 K CA 0.066 55.941 56.287 -0.688 0.000 0.980 1584 K CB 0.774 32.714 32.500 -0.933 0.000 1.280 1584 K HN 0.610 nan 8.250 nan 0.000 0.451 1585 M N 2.321 121.801 119.600 -0.199 0.000 2.593 1585 M HA 0.497 5.215 4.480 0.397 0.000 0.290 1585 M C -1.171 175.286 176.300 0.262 0.000 1.244 1585 M CA -1.162 54.117 55.300 -0.034 0.000 0.857 1585 M CB 2.165 34.677 32.600 -0.147 0.000 1.738 1585 M HN 0.242 nan 8.290 nan 0.000 0.461 1586 M N 1.366 120.948 119.600 -0.030 0.000 2.456 1586 M HA 0.430 5.148 4.480 0.397 0.000 0.324 1586 M C -0.634 175.413 176.300 -0.423 0.000 1.124 1586 M CA -0.266 54.846 55.300 -0.313 0.000 0.959 1586 M CB 1.857 33.793 32.600 -1.107 0.000 1.692 1586 M HN 0.534 nan 8.290 nan 0.000 0.444 1587 Q N 1.368 120.748 119.800 -0.698 0.000 2.314 1587 Q HA 0.403 4.982 4.340 0.397 0.000 0.259 1587 Q C -1.014 174.807 176.000 -0.300 0.000 0.951 1587 Q CA -0.563 54.647 55.803 -0.988 0.000 0.909 1587 Q CB 1.397 29.060 28.738 -1.793 0.000 1.236 1587 Q HN 0.941 nan 8.270 nan 0.000 0.444 1588 C N 4.048 123.269 119.300 -0.131 0.000 2.633 1588 C HA 0.269 4.968 4.460 0.397 0.000 0.415 1588 C C 1.797 176.677 174.990 -0.184 0.000 1.393 1588 C CA 0.384 59.322 59.018 -0.134 0.000 1.700 1588 C CB -0.641 27.007 27.740 -0.153 0.000 2.541 1588 C HN 1.060 nan 8.230 nan 0.000 0.603 1589 G N 4.388 113.087 108.800 -0.168 0.000 2.559 1589 G HA2 -0.096 4.103 3.960 0.397 0.000 0.216 1589 G HA3 -0.096 4.103 3.960 0.397 0.000 0.216 1589 G C 1.543 176.381 174.900 -0.103 0.000 1.126 1589 G CA 0.465 45.488 45.100 -0.129 0.000 0.778 1589 G HN 0.869 nan 8.290 nan 0.000 0.543 1590 K N -0.440 119.895 120.400 -0.107 0.000 2.214 1590 K HA 0.074 4.632 4.320 0.397 0.000 0.201 1590 K C 2.220 178.784 176.600 -0.060 0.000 1.049 1590 K CA 1.015 57.257 56.287 -0.075 0.000 0.978 1590 K CB 0.122 32.578 32.500 -0.072 0.000 0.842 1590 K HN 0.420 nan 8.250 nan 0.000 0.474 1591 C N 0.065 119.326 119.300 -0.065 0.000 3.038 1591 C HA 0.286 4.984 4.460 0.397 0.000 0.279 1591 C C 0.055 175.021 174.990 -0.039 0.000 1.276 1591 C CA -0.557 58.439 59.018 -0.035 0.000 1.697 1591 C CB -0.232 27.500 27.740 -0.014 0.000 2.032 1591 C HN 0.427 nan 8.230 nan 0.000 0.636 1592 D N 0.191 120.535 120.400 -0.092 0.000 3.059 1592 D HA -0.210 4.669 4.640 0.397 0.000 0.213 1592 D C 0.347 176.554 176.300 -0.156 0.000 1.144 1592 D CA 1.509 55.423 54.000 -0.143 0.000 0.975 1592 D CB -0.996 39.766 40.800 -0.064 0.000 1.125 1592 D HN 0.677 nan 8.370 nan 0.000 0.412 1593 R N -0.399 120.058 120.500 -0.071 0.000 2.539 1593 R HA 0.336 4.914 4.340 0.397 0.000 0.275 1593 R C -0.519 175.727 176.300 -0.090 0.000 1.077 1593 R CA -0.014 56.121 56.100 0.059 0.000 1.097 1593 R CB 0.439 30.817 30.300 0.131 0.000 1.018 1593 R HN -0.048 nan 8.270 nan 0.000 0.483 1594 W N 3.169 124.422 121.300 -0.079 0.000 2.376 1594 W HA 0.465 5.363 4.660 0.396 0.000 0.322 1594 W C -0.701 175.618 176.519 -0.332 0.000 1.160 1594 W CA -0.353 56.757 57.345 -0.392 0.000 1.218 1594 W CB 1.353 30.228 29.460 -0.974 0.000 1.205 1594 W HN 0.122 nan 8.180 nan 0.000 0.559 1595 V N 2.582 122.453 119.914 -0.072 0.000 2.638 1595 V HA 0.202 4.560 4.120 0.397 0.000 0.306 1595 V C -0.457 175.538 176.094 -0.166 0.000 1.052 1595 V CA -1.347 60.907 62.300 -0.077 0.000 0.885 1595 V CB 1.154 33.019 31.823 0.070 0.000 0.999 1595 V HN 0.441 nan 8.190 nan 0.000 0.424 1596 H N 1.877 120.922 119.070 -0.042 0.000 2.848 1596 H HA 0.093 4.888 4.556 0.397 0.000 0.341 1596 H C 1.555 176.814 175.328 -0.116 0.000 1.060 1596 H CA 0.732 56.723 56.048 -0.094 0.000 1.444 1596 H CB 0.987 30.716 29.762 -0.056 0.000 1.446 1596 H HN 0.846 nan 8.280 nan 0.000 0.583 1597 S N 3.091 118.746 115.700 -0.076 0.000 2.382 1597 S HA -0.273 4.435 4.470 0.397 0.000 0.228 1597 S C 1.823 176.421 174.600 -0.004 0.000 1.027 1597 S CA 1.376 59.522 58.200 -0.090 0.000 0.991 1597 S CB -0.184 62.883 63.200 -0.222 0.000 0.823 1597 S HN 0.810 nan 8.310 nan 0.000 0.469 1598 K N 0.531 120.927 120.400 -0.007 0.000 2.209 1598 K HA 0.007 4.565 4.320 0.397 0.000 0.204 1598 K C 1.877 178.507 176.600 0.050 0.000 1.048 1598 K CA 1.421 57.715 56.287 0.010 0.000 0.940 1598 K CB -0.968 31.514 32.500 -0.029 0.000 0.729 1598 K HN 0.431 nan 8.250 nan 0.000 0.451 1599 C N 1.944 121.294 119.300 0.083 0.000 2.437 1599 C HA 0.085 4.783 4.460 0.397 0.000 0.283 1599 C C 1.571 176.642 174.990 0.135 0.000 1.424 1599 C CA 0.231 59.315 59.018 0.111 0.000 1.782 1599 C CB -0.736 27.100 27.740 0.160 0.000 1.833 1599 C HN 0.477 nan 8.230 nan 0.000 0.532 1600 E N 0.808 121.099 120.200 0.151 0.000 2.465 1600 E HA 0.057 4.646 4.350 0.397 0.000 0.195 1600 E C -0.122 176.598 176.600 0.200 0.000 1.028 1600 E CA -0.015 56.522 56.400 0.229 0.000 0.899 1600 E CB -0.302 29.589 29.700 0.319 0.000 1.032 1600 E HN 0.568 nan 8.360 nan 0.000 0.468 1601 N N 0.755 119.534 118.700 0.131 0.000 2.740 1601 N HA -0.207 4.772 4.740 0.397 0.000 0.248 1601 N C -0.555 175.025 175.510 0.117 0.000 1.062 1601 N CA 0.639 53.750 53.050 0.103 0.000 0.704 1601 N CB -1.583 36.960 38.487 0.092 0.000 0.968 1601 N HN 0.244 nan 8.380 nan 0.000 0.547 1602 L N 0.787 122.082 121.223 0.120 0.000 2.296 1602 L HA 0.324 4.903 4.340 0.397 0.000 0.286 1602 L C 1.202 178.121 176.870 0.083 0.000 1.023 1602 L CA -0.619 54.298 54.840 0.127 0.000 0.812 1602 L CB 1.651 43.808 42.059 0.163 0.000 1.223 1602 L HN 0.169 nan 8.230 nan 0.000 0.421 1603 S N 0.356 116.106 115.700 0.083 0.000 2.617 1603 S HA 0.088 4.796 4.470 0.397 0.000 0.259 1603 S C 0.604 175.247 174.600 0.071 0.000 1.301 1603 S CA -0.647 57.595 58.200 0.071 0.000 0.984 1603 S CB 0.964 64.214 63.200 0.084 0.000 0.954 1603 S HN 0.593 nan 8.310 nan 0.000 0.572 1604 D N 0.646 121.088 120.400 0.070 0.000 2.218 1604 D HA -0.067 4.812 4.640 0.397 0.000 0.204 1604 D C 1.796 178.123 176.300 0.046 0.000 0.976 1604 D CA 1.266 55.313 54.000 0.079 0.000 0.853 1604 D CB -0.265 40.589 40.800 0.090 0.000 0.939 1604 D HN 0.733 nan 8.370 nan 0.000 0.481 1605 E N 0.147 120.375 120.200 0.046 0.000 2.051 1605 E HA -0.113 4.475 4.350 0.397 0.000 0.192 1605 E C 2.235 178.708 176.600 -0.212 0.000 0.991 1605 E CA 0.721 57.065 56.400 -0.093 0.000 0.799 1605 E CB -0.040 29.756 29.700 0.161 0.000 0.748 1605 E HN 0.235 nan 8.360 nan 0.000 0.449 1606 M N 0.022 119.608 119.600 -0.024 0.000 2.108 1606 M HA -0.193 4.525 4.480 0.397 0.000 0.261 1606 M C 2.343 178.634 176.300 -0.015 0.000 1.066 1606 M CA 1.396 56.706 55.300 0.016 0.000 1.107 1606 M CB -0.975 31.688 32.600 0.106 0.000 1.356 1606 M HN 0.190 nan 8.290 nan 0.000 0.406 1607 Y N 2.034 122.254 120.300 -0.134 0.000 2.181 1607 Y HA -0.206 4.581 4.550 0.395 0.000 0.288 1607 Y C 2.348 178.107 175.900 -0.234 0.000 1.146 1607 Y CA 1.722 59.729 58.100 -0.155 0.000 1.164 1607 Y CB -0.223 38.162 38.460 -0.125 0.000 0.982 1607 Y HN 0.217 nan 8.280 nan 0.000 0.515 1608 E N 0.313 120.260 120.200 -0.423 0.000 2.051 1608 E HA -0.190 4.399 4.350 0.397 0.000 0.192 1608 E C 2.402 178.612 176.600 -0.649 0.000 0.991 1608 E CA 1.681 57.653 56.400 -0.712 0.000 0.799 1608 E CB -0.467 28.465 29.700 -1.282 0.000 0.748 1608 E HN 0.593 nan 8.360 nan 0.000 0.449 1609 I N 0.702 120.952 120.570 -0.534 0.000 2.286 1609 I HA -0.253 4.155 4.170 0.397 0.000 0.248 1609 I C 2.446 178.484 176.117 -0.130 0.000 1.115 1609 I CA 0.404 61.575 61.300 -0.215 0.000 1.392 1609 I CB -0.170 37.807 38.000 -0.038 0.000 1.065 1609 I HN 0.064 nan 8.210 nan 0.000 0.418 1610 L N 0.513 121.641 121.223 -0.158 0.000 2.017 1610 L HA -0.193 4.385 4.340 0.397 0.000 0.208 1610 L C 2.576 179.343 176.870 -0.172 0.000 1.073 1610 L CA 1.843 56.616 54.840 -0.111 0.000 0.745 1610 L CB -0.611 41.366 42.059 -0.137 0.000 0.894 1610 L HN 0.090 nan 8.230 nan 0.000 0.432 1611 S N -0.472 115.044 115.700 -0.306 0.000 2.493 1611 S HA -0.144 4.565 4.470 0.397 0.000 0.243 1611 S C 1.470 175.983 174.600 -0.145 0.000 0.991 1611 S CA 1.375 59.414 58.200 -0.268 0.000 0.957 1611 S CB -0.725 62.254 63.200 -0.369 0.000 0.756 1611 S HN 0.625 nan 8.310 nan 0.000 0.521 1612 N N 0.046 118.680 118.700 -0.110 0.000 2.282 1612 N HA 0.241 5.219 4.740 0.397 0.000 0.185 1612 N C -0.005 175.499 175.510 -0.009 0.000 1.099 1612 N CA -0.166 52.862 53.050 -0.036 0.000 0.878 1612 N CB 0.219 38.710 38.487 0.008 0.000 0.993 1612 N HN 0.262 nan 8.380 nan 0.000 0.481 1613 L N 1.556 122.774 121.223 -0.009 0.000 2.468 1613 L HA 0.209 4.787 4.340 0.397 0.000 0.253 1613 L C -1.868 175.008 176.870 0.009 0.000 1.237 1613 L CA -1.525 53.325 54.840 0.017 0.000 0.823 1613 L CB -0.310 41.773 42.059 0.041 0.000 1.124 1613 L HN -0.173 nan 8.230 nan 0.000 0.504 1614 P HA 0.061 nan 4.420 nan 0.000 0.271 1614 P C 0.028 177.333 177.300 0.008 0.000 1.218 1614 P CA -0.223 62.884 63.100 0.011 0.000 0.780 1614 P CB 0.532 32.241 31.700 0.015 0.000 0.901 1615 E N 0.624 120.825 120.200 0.001 0.000 2.118 1615 E HA -0.197 4.392 4.350 0.397 0.000 0.195 1615 E C 1.722 178.322 176.600 -0.000 0.000 0.992 1615 E CA 1.762 58.160 56.400 -0.004 0.000 0.804 1615 E CB -0.259 29.438 29.700 -0.005 0.000 0.741 1615 E HN 0.539 nan 8.360 nan 0.000 0.458 1616 S N 0.357 116.060 115.700 0.005 0.000 2.442 1616 S HA -0.064 4.644 4.470 0.397 0.000 0.236 1616 S C 1.125 175.735 174.600 0.017 0.000 1.007 1616 S CA 0.272 58.476 58.200 0.007 0.000 0.965 1616 S CB -0.069 63.135 63.200 0.007 0.000 0.773 1616 S HN -0.044 nan 8.310 nan 0.000 0.504 1617 V N 2.829 122.761 119.914 0.030 0.000 2.299 1617 V HA 0.629 4.988 4.120 0.397 0.000 0.255 1617 V C 0.673 176.803 176.094 0.061 0.000 1.100 1617 V CA -0.431 61.905 62.300 0.059 0.000 0.938 1617 V CB -0.514 31.358 31.823 0.081 0.000 1.139 1617 V HN 0.596 nan 8.190 nan 0.000 0.490 1618 A N 4.779 127.626 122.820 0.045 0.000 2.322 1618 A HA 0.594 5.153 4.320 0.397 0.000 0.269 1618 A C -0.626 176.965 177.584 0.012 0.000 1.094 1618 A CA -0.360 51.682 52.037 0.009 0.000 0.807 1618 A CB 0.374 19.357 19.000 -0.029 0.000 1.047 1618 A HN 0.778 nan 8.150 nan 0.000 0.487 1619 Y N 1.629 121.798 120.300 -0.218 0.000 2.299 1619 Y HA 0.500 5.289 4.550 0.398 0.000 0.326 1619 Y C 0.384 176.097 175.900 -0.311 0.000 1.164 1619 Y CA 0.236 58.032 58.100 -0.508 0.000 1.234 1619 Y CB 1.087 39.171 38.460 -0.626 0.000 1.219 1619 Y HN 0.735 nan 8.280 nan 0.000 0.497 1620 T N 4.180 117.980 114.554 -1.255 0.000 2.879 1620 T HA 0.486 5.075 4.350 0.397 0.000 0.290 1620 T C -0.077 174.063 174.700 -0.934 0.000 0.993 1620 T CA -0.804 60.829 62.100 -0.778 0.000 0.975 1620 T CB -0.384 68.354 68.868 -0.215 0.000 0.981 1620 T HN 1.049 nan 8.240 nan 0.000 0.439 1621 C N 2.066 120.987 119.300 -0.632 0.000 2.705 1621 C HA 0.429 5.127 4.460 0.397 0.000 0.365 1621 C C 2.091 177.075 174.990 -0.010 0.000 1.353 1621 C CA -0.344 58.553 59.018 -0.202 0.000 2.339 1621 C CB -0.876 26.861 27.740 -0.005 0.000 2.576 1621 C HN 0.805 nan 8.230 nan 0.000 0.716 1622 V N 2.371 122.361 119.914 0.126 0.000 2.332 1622 V HA -0.206 4.152 4.120 0.397 0.000 0.248 1622 V C 2.476 178.650 176.094 0.133 0.000 1.055 1622 V CA 2.582 64.990 62.300 0.180 0.000 1.038 1622 V CB -0.985 30.944 31.823 0.176 0.000 0.651 1622 V HN 0.867 nan 8.190 nan 0.000 0.450 1623 N N -0.320 118.429 118.700 0.082 0.000 2.244 1623 N HA -0.128 4.850 4.740 0.397 0.000 0.183 1623 N C 1.592 177.116 175.510 0.024 0.000 1.016 1623 N CA 1.781 54.865 53.050 0.057 0.000 0.866 1623 N CB -0.579 37.935 38.487 0.046 0.000 0.980 1623 N HN 0.479 nan 8.380 nan 0.000 0.430 1624 C N 0.305 119.600 119.300 -0.008 0.000 2.618 1624 C HA 0.142 4.840 4.460 0.397 0.000 0.264 1624 C C 0.830 175.784 174.990 -0.061 0.000 1.334 1624 C CA -0.305 58.689 59.018 -0.040 0.000 1.731 1624 C CB -1.050 26.649 27.740 -0.068 0.000 1.852 1624 C HN 0.243 nan 8.230 nan 0.000 0.566 1625 T N 1.845 116.362 114.554 -0.060 0.000 2.751 1625 T HA 0.009 4.598 4.350 0.397 0.000 0.290 1625 T C 1.013 175.587 174.700 -0.211 0.000 0.919 1625 T CA 0.520 62.539 62.100 -0.136 0.000 1.136 1625 T CB 0.634 69.412 68.868 -0.149 0.000 0.875 1625 T HN 0.513 nan 8.240 nan 0.000 0.532 1626 E N 2.035 122.133 120.200 -0.170 0.000 2.017 1626 E HA -0.087 4.501 4.350 0.397 0.000 0.193 1626 E C 1.095 177.573 176.600 -0.204 0.000 0.997 1626 E CA 0.976 57.292 56.400 -0.141 0.000 0.804 1626 E CB 0.250 29.894 29.700 -0.093 0.000 0.757 1626 E HN 0.212 nan 8.360 nan 0.000 0.448 1627 R N 0.075 120.425 120.500 -0.250 0.000 2.670 1627 R HA 0.216 4.794 4.340 0.397 0.000 0.289 1627 R C -1.655 174.430 176.300 -0.358 0.000 0.965 1627 R CA -0.496 55.462 56.100 -0.237 0.000 0.899 1627 R CB 0.879 31.113 30.300 -0.111 0.000 1.173 1627 R HN 0.067 nan 8.270 nan 0.000 0.456 1628 H N 3.636 122.680 119.070 -0.042 0.000 2.457 1628 H HA 0.413 5.207 4.556 0.397 0.000 0.335 1628 H C -1.808 173.481 175.328 -0.065 0.000 1.115 1628 H CA -1.629 54.382 56.048 -0.061 0.000 1.219 1628 H CB 1.454 31.189 29.762 -0.044 0.000 1.471 1628 H HN 0.532 nan 8.280 nan 0.000 0.491 1629 P HA 0.215 nan 4.420 nan 0.000 0.275 1629 P C -0.364 176.852 177.300 -0.139 0.000 1.228 1629 P CA -0.585 62.497 63.100 -0.030 0.000 0.786 1629 P CB 0.953 32.599 31.700 -0.090 0.000 0.927 1630 A N 1.579 124.259 122.820 -0.233 0.000 2.483 1630 A HA -0.016 4.542 4.320 0.397 0.000 0.238 1630 A C 1.587 178.980 177.584 -0.318 0.000 1.070 1630 A CA 0.051 51.903 52.037 -0.309 0.000 0.770 1630 A CB -0.299 18.451 19.000 -0.417 0.000 1.008 1630 A HN 0.789 nan 8.150 nan 0.000 0.497 1631 E N 1.854 121.969 120.200 -0.141 0.000 2.070 1631 E HA -0.224 4.365 4.350 0.397 0.000 0.197 1631 E C 1.588 178.173 176.600 -0.024 0.000 1.004 1631 E CA 2.039 58.406 56.400 -0.056 0.000 0.805 1631 E CB -0.275 29.437 29.700 0.020 0.000 0.744 1631 E HN 0.943 nan 8.360 nan 0.000 0.451 1632 W N 0.788 122.091 121.300 0.006 0.000 2.392 1632 W HA -0.101 4.795 4.660 0.394 0.000 0.279 1632 W C 1.625 178.176 176.519 0.053 0.000 1.225 1632 W CA 0.596 57.964 57.345 0.039 0.000 1.233 1632 W CB -0.720 28.788 29.460 0.081 0.000 1.122 1632 W HN 0.020 nan 8.180 nan 0.000 0.561 1633 R N 0.731 120.776 120.500 -0.758 0.000 2.090 1633 R HA -0.014 4.564 4.340 0.397 0.000 0.228 1633 R C 2.554 178.715 176.300 -0.231 0.000 1.110 1633 R CA 1.480 57.196 56.100 -0.640 0.000 0.973 1633 R CB -0.454 29.346 30.300 -0.834 0.000 0.869 1633 R HN 0.250 nan 8.270 nan 0.000 0.440 1634 L N -0.170 120.944 121.223 -0.182 0.000 2.056 1634 L HA -0.082 4.496 4.340 0.397 0.000 0.207 1634 L C 2.626 179.481 176.870 -0.024 0.000 1.078 1634 L CA 1.111 55.900 54.840 -0.084 0.000 0.749 1634 L CB -0.545 41.471 42.059 -0.072 0.000 0.901 1634 L HN 0.212 nan 8.230 nan 0.000 0.433 1635 A N -0.021 122.804 122.820 0.008 0.000 1.930 1635 A HA -0.198 4.361 4.320 0.397 0.000 0.217 1635 A C 2.204 179.828 177.584 0.067 0.000 1.175 1635 A CA 1.428 53.494 52.037 0.048 0.000 0.627 1635 A CB -0.569 18.480 19.000 0.083 0.000 0.815 1635 A HN 0.302 nan 8.150 nan 0.000 0.443 1636 L N -0.055 121.224 121.223 0.093 0.000 2.027 1636 L HA -0.126 4.453 4.340 0.397 0.000 0.206 1636 L C 2.358 179.271 176.870 0.072 0.000 1.074 1636 L CA 2.468 57.376 54.840 0.113 0.000 0.745 1636 L CB -0.577 41.592 42.059 0.184 0.000 0.898 1636 L HN 0.512 nan 8.230 nan 0.000 0.433 1637 E N 0.106 120.327 120.200 0.036 0.000 2.077 1637 E HA -0.262 4.326 4.350 0.397 0.000 0.193 1637 E C 2.123 178.742 176.600 0.031 0.000 0.989 1637 E CA 1.555 57.970 56.400 0.026 0.000 0.800 1637 E CB 0.001 29.700 29.700 -0.003 0.000 0.746 1637 E HN 0.543 nan 8.360 nan 0.000 0.452 1638 K N 0.176 120.592 120.400 0.026 0.000 2.062 1638 K HA -0.158 4.400 4.320 0.397 0.000 0.205 1638 K C 2.182 178.803 176.600 0.035 0.000 1.051 1638 K CA 1.259 57.561 56.287 0.025 0.000 0.941 1638 K CB -0.120 32.391 32.500 0.017 0.000 0.719 1638 K HN -0.024 nan 8.250 nan 0.000 0.440 1639 E N 1.576 121.805 120.200 0.050 0.000 2.077 1639 E HA -0.198 4.390 4.350 0.397 0.000 0.193 1639 E C 1.810 178.463 176.600 0.088 0.000 0.989 1639 E CA 0.945 57.382 56.400 0.062 0.000 0.800 1639 E CB -0.235 29.511 29.700 0.076 0.000 0.746 1639 E HN 0.129 nan 8.360 nan 0.000 0.452 1640 L N 0.484 121.768 121.223 0.101 0.000 1.994 1640 L HA -0.185 4.393 4.340 0.397 0.000 0.208 1640 L C 2.102 179.017 176.870 0.074 0.000 1.071 1640 L CA 1.883 56.799 54.840 0.127 0.000 0.745 1640 L CB -0.772 41.344 42.059 0.096 0.000 0.892 1640 L HN 0.120 nan 8.230 nan 0.000 0.431 1641 Q N -0.091 119.732 119.800 0.038 0.000 2.050 1641 Q HA -0.168 4.410 4.340 0.397 0.000 0.202 1641 Q C 2.411 178.403 176.000 -0.013 0.000 0.980 1641 Q CA 2.248 58.056 55.803 0.008 0.000 0.840 1641 Q CB -0.526 28.223 28.738 0.019 0.000 0.898 1641 Q HN 0.624 nan 8.270 nan 0.000 0.424 1642 I N 0.627 121.196 120.570 -0.002 0.000 2.194 1642 I HA -0.305 4.103 4.170 0.397 0.000 0.246 1642 I C 2.289 178.373 176.117 -0.055 0.000 1.093 1642 I CA 1.174 62.462 61.300 -0.020 0.000 1.355 1642 I CB -0.283 37.711 38.000 -0.011 0.000 1.046 1642 I HN 0.075 nan 8.210 nan 0.000 0.413 1643 S N 0.776 116.447 115.700 -0.048 0.000 2.356 1643 S HA -0.102 4.607 4.470 0.397 0.000 0.223 1643 S C 1.993 176.495 174.600 -0.163 0.000 1.032 1643 S CA 1.188 59.296 58.200 -0.154 0.000 1.005 1643 S CB -0.353 62.780 63.200 -0.113 0.000 0.867 1643 S HN 0.321 nan 8.310 nan 0.000 0.449 1644 L N 1.200 122.373 121.223 -0.084 0.000 2.042 1644 L HA -0.151 4.428 4.340 0.397 0.000 0.210 1644 L C 2.526 179.180 176.870 -0.361 0.000 1.076 1644 L CA 1.364 55.938 54.840 -0.443 0.000 0.749 1644 L CB -0.438 41.225 42.059 -0.660 0.000 0.893 1644 L HN 0.265 nan 8.230 nan 0.000 0.432 1645 K N -0.074 120.224 120.400 -0.171 0.000 2.097 1645 K HA -0.220 4.339 4.320 0.397 0.000 0.206 1645 K C 2.183 178.763 176.600 -0.033 0.000 1.049 1645 K CA 1.268 57.516 56.287 -0.065 0.000 0.933 1645 K CB 0.002 32.486 32.500 -0.028 0.000 0.717 1645 K HN 0.270 nan 8.250 nan 0.000 0.442 1646 Q N -0.138 119.619 119.800 -0.072 0.000 2.077 1646 Q HA -0.188 4.391 4.340 0.397 0.000 0.206 1646 Q C 2.044 178.032 176.000 -0.021 0.000 0.989 1646 Q CA 2.041 57.805 55.803 -0.064 0.000 0.853 1646 Q CB -0.017 28.639 28.738 -0.138 0.000 0.907 1646 Q HN 0.185 nan 8.270 nan 0.000 0.418 1647 V N 0.676 120.583 119.914 -0.012 0.000 2.270 1647 V HA -0.255 4.103 4.120 0.397 0.000 0.245 1647 V C 2.191 178.433 176.094 0.247 0.000 1.043 1647 V CA 1.514 63.890 62.300 0.127 0.000 1.014 1647 V CB -0.640 31.360 31.823 0.294 0.000 0.645 1647 V HN 0.348 nan 8.190 nan 0.000 0.447 1648 L N 0.279 121.684 121.223 0.303 0.000 2.012 1648 L HA -0.195 4.384 4.340 0.397 0.000 0.210 1648 L C 2.468 179.443 176.870 0.175 0.000 1.073 1648 L CA 2.633 57.648 54.840 0.292 0.000 0.748 1648 L CB -1.168 41.058 42.059 0.278 0.000 0.891 1648 L HN 0.373 nan 8.230 nan 0.000 0.431 1649 T N -0.080 114.547 114.554 0.122 0.000 2.759 1649 T HA -0.185 4.403 4.350 0.397 0.000 0.269 1649 T C 1.892 176.667 174.700 0.126 0.000 1.042 1649 T CA 1.384 63.542 62.100 0.097 0.000 1.140 1649 T CB -0.572 68.334 68.868 0.062 0.000 0.864 1649 T HN 0.556 nan 8.240 nan 0.000 0.455 1650 A N 1.017 123.927 122.820 0.150 0.000 1.933 1650 A HA 0.034 4.593 4.320 0.397 0.000 0.218 1650 A C 2.294 180.104 177.584 0.376 0.000 1.175 1650 A CA 1.099 53.271 52.037 0.226 0.000 0.628 1650 A CB -0.725 18.363 19.000 0.147 0.000 0.814 1650 A HN 0.474 nan 8.150 nan 0.000 0.444 1651 L N -0.752 120.672 121.223 0.336 0.000 2.005 1651 L HA -0.144 4.435 4.340 0.397 0.000 0.207 1651 L C 2.510 179.474 176.870 0.156 0.000 1.072 1651 L CA 1.097 56.137 54.840 0.333 0.000 0.744 1651 L CB -0.575 41.635 42.059 0.251 0.000 0.895 1651 L HN 0.354 nan 8.230 nan 0.000 0.433 1652 L N -0.151 121.136 121.223 0.107 0.000 2.191 1652 L HA -0.184 4.395 4.340 0.397 0.000 0.212 1652 L C 1.932 178.826 176.870 0.040 0.000 1.103 1652 L CA 0.803 55.669 54.840 0.043 0.000 0.769 1652 L CB -0.555 41.525 42.059 0.035 0.000 0.908 1652 L HN 0.368 nan 8.230 nan 0.000 0.438 1653 N N -0.852 117.888 118.700 0.068 0.000 2.463 1653 N HA -0.056 4.923 4.740 0.397 0.000 0.181 1653 N C 0.778 176.291 175.510 0.005 0.000 1.078 1653 N CA 0.327 53.406 53.050 0.048 0.000 0.902 1653 N CB 0.164 38.693 38.487 0.070 0.000 0.970 1653 N HN 0.000 nan 8.380 nan 0.000 0.451 1654 S N 0.831 116.511 115.700 -0.033 0.000 2.416 1654 S HA 0.214 4.922 4.470 0.397 0.000 0.302 1654 S C 1.282 175.804 174.600 -0.130 0.000 1.120 1654 S CA -0.498 57.578 58.200 -0.205 0.000 1.067 1654 S CB 0.350 63.214 63.200 -0.559 0.000 1.057 1654 S HN 0.111 nan 8.310 nan 0.000 0.518 1655 R N 2.079 122.524 120.500 -0.091 0.000 2.117 1655 R HA -0.105 4.474 4.340 0.397 0.000 0.243 1655 R C 2.404 178.690 176.300 -0.024 0.000 1.143 1655 R CA 1.953 58.028 56.100 -0.043 0.000 0.968 1655 R CB -0.570 29.703 30.300 -0.044 0.000 0.863 1655 R HN 0.703 nan 8.270 nan 0.000 0.444 1656 T N -0.653 113.855 114.554 -0.075 0.000 2.737 1656 T HA -0.119 4.469 4.350 0.397 0.000 0.265 1656 T C 1.747 176.451 174.700 0.008 0.000 1.038 1656 T CA 1.967 64.049 62.100 -0.029 0.000 1.144 1656 T CB -0.149 68.672 68.868 -0.078 0.000 0.866 1656 T HN 0.248 nan 8.240 nan 0.000 0.434 1657 T N 0.964 115.475 114.554 -0.072 0.000 2.708 1657 T HA -0.075 4.513 4.350 0.397 0.000 0.266 1657 T C 2.288 176.981 174.700 -0.012 0.000 1.037 1657 T CA 1.620 63.700 62.100 -0.034 0.000 1.146 1657 T CB -0.746 68.098 68.868 -0.040 0.000 0.865 1657 T HN 0.363 nan 8.240 nan 0.000 0.435 1658 S N -0.167 115.525 115.700 -0.013 0.000 2.370 1658 S HA -0.200 4.509 4.470 0.397 0.000 0.226 1658 S C 1.934 176.549 174.600 0.025 0.000 1.033 1658 S CA 1.679 59.870 58.200 -0.016 0.000 1.011 1658 S CB -0.400 62.799 63.200 -0.002 0.000 0.852 1658 S HN 0.667 nan 8.310 nan 0.000 0.457 1659 H N 0.776 119.828 119.070 -0.029 0.000 2.267 1659 H HA -0.034 4.761 4.556 0.398 0.000 0.297 1659 H C 1.655 176.983 175.328 0.000 0.000 1.080 1659 H CA 2.181 58.228 56.048 -0.003 0.000 1.278 1659 H CB -0.492 29.265 29.762 -0.009 0.000 1.365 1659 H HN 0.293 nan 8.280 nan 0.000 0.489 1660 L N -0.537 120.644 121.223 -0.070 0.000 2.313 1660 L HA 0.011 4.589 4.340 0.397 0.000 0.214 1660 L C 1.692 178.503 176.870 -0.097 0.000 1.119 1660 L CA 1.040 55.805 54.840 -0.125 0.000 0.809 1660 L CB -0.042 42.001 42.059 -0.028 0.000 0.933 1660 L HN 0.350 nan 8.230 nan 0.000 0.449 1661 L N -2.608 118.565 121.223 -0.083 0.000 3.039 1661 L HA 0.227 4.806 4.340 0.397 0.000 0.269 1661 L C 2.155 178.942 176.870 -0.138 0.000 1.169 1661 L CA -0.135 54.647 54.840 -0.097 0.000 0.986 1661 L CB 0.093 42.097 42.059 -0.093 0.000 1.377 1661 L HN 0.023 nan 8.230 nan 0.000 0.575 1662 R N 1.034 121.423 120.500 -0.186 0.000 2.070 1662 R HA -0.095 4.484 4.340 0.397 0.000 0.232 1662 R C -0.270 175.738 176.300 -0.487 0.000 1.138 1662 R CA 1.577 57.444 56.100 -0.389 0.000 0.936 1662 R CB 0.036 30.009 30.300 -0.545 0.000 0.839 1662 R HN 0.111 nan 8.270 nan 0.000 0.429 1663 Y N 0.622 120.903 120.300 -0.031 0.000 2.328 1663 Y HA 0.380 5.169 4.550 0.399 0.000 0.333 1663 Y C -0.037 175.835 175.900 -0.047 0.000 0.958 1663 Y CA -1.078 57.003 58.100 -0.031 0.000 1.167 1663 Y CB 1.182 39.629 38.460 -0.023 0.000 1.151 1663 Y HN 0.051 nan 8.280 nan 0.000 0.470 1664 R N 3.208 123.757 120.500 0.081 0.000 2.784 1664 R HA 0.245 4.824 4.340 0.397 0.000 0.266 1664 R C -0.246 176.070 176.300 0.027 0.000 1.044 1664 R CA 0.045 56.160 56.100 0.024 0.000 1.151 1664 R CB 0.550 30.853 30.300 0.005 0.000 1.037 1664 R HN 0.905 nan 8.270 nan 0.000 0.478 1705 P HA 0.243 nan 4.420 nan 0.000 0.280 1705 P C 0.057 177.317 177.300 -0.066 0.000 1.244 1705 P CA -0.059 63.012 63.100 -0.050 0.000 0.784 1705 P CB 1.224 32.911 31.700 -0.023 0.000 0.913 1706 L N 0.902 122.093 121.223 -0.053 0.000 2.616 1706 L HA 0.162 4.740 4.340 0.397 0.000 0.229 1706 L C 0.176 177.006 176.870 -0.068 0.000 1.110 1706 L CA 0.174 54.977 54.840 -0.062 0.000 0.884 1706 L CB -0.300 41.734 42.059 -0.043 0.000 1.115 1706 L HN 0.471 nan 8.230 nan 0.000 0.481 1707 D N -2.918 117.443 120.400 -0.066 0.000 2.596 1707 D HA 0.264 5.142 4.640 0.397 0.000 0.262 1707 D C 0.446 176.686 176.300 -0.100 0.000 1.210 1707 D CA -0.813 53.136 54.000 -0.085 0.000 0.873 1707 D CB 0.930 41.691 40.800 -0.064 0.000 1.408 1707 D HN -0.364 nan 8.370 nan 0.000 0.441 1708 L N -0.088 121.054 121.223 -0.135 0.000 2.127 1708 L HA -0.032 4.547 4.340 0.397 0.000 0.211 1708 L C 2.140 178.949 176.870 -0.102 0.000 1.089 1708 L CA 1.698 56.464 54.840 -0.123 0.000 0.757 1708 L CB -1.191 40.787 42.059 -0.134 0.000 0.899 1708 L HN 0.705 nan 8.230 nan 0.000 0.434 1709 E N -0.373 119.729 120.200 -0.163 0.000 2.106 1709 E HA -0.134 4.455 4.350 0.397 0.000 0.192 1709 E C 2.270 178.867 176.600 -0.005 0.000 0.984 1709 E CA 1.329 57.660 56.400 -0.115 0.000 0.806 1709 E CB -0.521 29.099 29.700 -0.132 0.000 0.750 1709 E HN 0.354 nan 8.360 nan 0.000 0.458 1710 G N -0.170 108.627 108.800 -0.005 0.000 2.408 1710 G HA2 -0.176 4.023 3.960 0.397 0.000 0.217 1710 G HA3 -0.176 4.023 3.960 0.397 0.000 0.217 1710 G C 1.679 176.609 174.900 0.050 0.000 1.150 1710 G CA 0.862 45.972 45.100 0.017 0.000 0.776 1710 G HN 0.246 nan 8.290 nan 0.000 0.542 1711 V N 0.804 120.759 119.914 0.069 0.000 2.295 1711 V HA -0.155 4.203 4.120 0.397 0.000 0.246 1711 V C 2.654 178.912 176.094 0.272 0.000 1.049 1711 V CA 2.231 64.655 62.300 0.206 0.000 1.024 1711 V CB -0.419 31.465 31.823 0.101 0.000 0.648 1711 V HN 0.421 nan 8.190 nan 0.000 0.447 1712 K N 0.270 120.761 120.400 0.152 0.000 2.032 1712 K HA -0.268 4.290 4.320 0.397 0.000 0.209 1712 K C 2.401 179.077 176.600 0.128 0.000 1.048 1712 K CA 2.064 58.435 56.287 0.139 0.000 0.927 1712 K CB -0.192 32.353 32.500 0.074 0.000 0.712 1712 K HN 0.310 nan 8.250 nan 0.000 0.441 1713 R N 1.007 121.560 120.500 0.089 0.000 2.083 1713 R HA -0.168 4.411 4.340 0.397 0.000 0.237 1713 R C 2.309 178.636 176.300 0.045 0.000 1.137 1713 R CA 2.061 58.197 56.100 0.059 0.000 0.951 1713 R CB -0.154 30.171 30.300 0.041 0.000 0.851 1713 R HN 0.106 nan 8.270 nan 0.000 0.434 1714 K N -0.061 120.360 120.400 0.035 0.000 2.147 1714 K HA -0.166 4.393 4.320 0.397 0.000 0.205 1714 K C 2.078 178.659 176.600 -0.031 0.000 1.049 1714 K CA 1.627 57.865 56.287 -0.081 0.000 0.936 1714 K CB -0.049 32.306 32.500 -0.241 0.000 0.722 1714 K HN 0.252 nan 8.250 nan 0.000 0.446 1715 M N 0.595 120.319 119.600 0.207 0.000 2.193 1715 M HA -0.146 4.572 4.480 0.397 0.000 0.265 1715 M C 0.953 177.336 176.300 0.139 0.000 1.071 1715 M CA 1.584 57.068 55.300 0.306 0.000 1.140 1715 M CB 0.032 32.851 32.600 0.364 0.000 1.369 1715 M HN 0.103 nan 8.290 nan 0.000 0.423 1716 D N 0.730 121.190 120.400 0.100 0.000 2.149 1716 D HA -0.214 4.665 4.640 0.397 0.000 0.198 1716 D C 1.813 178.136 176.300 0.039 0.000 0.990 1716 D CA 1.467 55.505 54.000 0.062 0.000 0.839 1716 D CB -0.451 40.381 40.800 0.054 0.000 0.948 1716 D HN 0.646 nan 8.370 nan 0.000 0.460 1717 Q N -0.215 119.600 119.800 0.024 0.000 2.482 1717 Q HA 0.149 4.727 4.340 0.397 0.000 0.209 1717 Q C 1.016 177.017 176.000 0.002 0.000 0.961 1717 Q CA 0.788 56.594 55.803 0.005 0.000 0.945 1717 Q CB 0.099 28.830 28.738 -0.012 0.000 1.012 1717 Q HN 0.163 nan 8.270 nan 0.000 0.515 1718 G N 1.698 110.508 108.800 0.017 0.000 2.182 1718 G HA2 -0.289 3.910 3.960 0.397 0.000 0.248 1718 G HA3 -0.289 3.910 3.960 0.397 0.000 0.248 1718 G C -0.084 174.816 174.900 -0.001 0.000 1.042 1718 G CA 0.327 45.440 45.100 0.022 0.000 0.775 1718 G HN 0.582 nan 8.290 nan 0.000 0.501 1719 N N -0.929 117.741 118.700 -0.051 0.000 2.235 1719 N HA 0.241 5.220 4.740 0.397 0.000 0.209 1719 N C -0.403 174.999 175.510 -0.181 0.000 1.122 1719 N CA -0.251 52.727 53.050 -0.119 0.000 0.845 1719 N CB 0.411 38.796 38.487 -0.171 0.000 1.004 1719 N HN 0.388 nan 8.380 nan 0.000 0.499 1720 Y N 0.170 120.488 120.300 0.030 0.000 2.404 1720 Y HA 0.176 4.957 4.550 0.385 0.000 0.344 1720 Y C 1.137 177.045 175.900 0.014 0.000 0.970 1720 Y CA -0.361 57.762 58.100 0.039 0.000 1.180 1720 Y CB 1.706 40.200 38.460 0.057 0.000 1.138 1720 Y HN -0.153 nan 8.280 nan 0.000 0.510 1721 T N 0.961 115.617 114.554 0.171 0.000 3.084 1721 T HA 0.219 4.807 4.350 0.397 0.000 0.270 1721 T C -0.407 174.346 174.700 0.089 0.000 1.008 1721 T CA 0.340 62.500 62.100 0.101 0.000 0.900 1721 T CB -0.287 68.618 68.868 0.063 0.000 1.084 1721 T HN 0.604 nan 8.240 nan 0.000 0.538 1722 S N -1.077 114.684 115.700 0.102 0.000 2.547 1722 S HA 0.462 5.171 4.470 0.397 0.000 0.270 1722 S C 0.699 175.269 174.600 -0.049 0.000 1.150 1722 S CA -0.648 57.577 58.200 0.042 0.000 0.850 1722 S CB 1.302 64.544 63.200 0.071 0.000 1.118 1722 S HN -0.155 nan 8.310 nan 0.000 0.461 1723 V N 1.573 121.348 119.914 -0.231 0.000 2.427 1723 V HA -0.075 4.283 4.120 0.397 0.000 0.248 1723 V C 2.345 178.158 176.094 -0.468 0.000 1.051 1723 V CA 1.840 63.785 62.300 -0.592 0.000 1.048 1723 V CB -0.916 30.188 31.823 -1.200 0.000 0.666 1723 V HN 0.823 nan 8.190 nan 0.000 0.456 1724 L N 0.836 121.913 121.223 -0.244 0.000 1.989 1724 L HA -0.226 4.353 4.340 0.397 0.000 0.211 1724 L C 2.465 179.391 176.870 0.094 0.000 1.071 1724 L CA 2.650 57.515 54.840 0.041 0.000 0.749 1724 L CB -0.712 41.464 42.059 0.195 0.000 0.890 1724 L HN 0.472 nan 8.230 nan 0.000 0.431 1725 E N -1.313 118.956 120.200 0.115 0.000 2.077 1725 E HA -0.297 4.292 4.350 0.397 0.000 0.193 1725 E C 2.105 178.830 176.600 0.209 0.000 0.989 1725 E CA 1.641 58.143 56.400 0.170 0.000 0.800 1725 E CB -0.498 29.335 29.700 0.222 0.000 0.746 1725 E HN 0.492 nan 8.360 nan 0.000 0.452 1726 F N 0.732 120.661 119.950 -0.036 0.000 2.046 1726 F HA -0.214 4.550 4.527 0.395 0.000 0.297 1726 F C 2.583 178.290 175.800 -0.155 0.000 1.123 1726 F CA 1.943 59.734 58.000 -0.348 0.000 1.199 1726 F CB -1.028 37.637 39.000 -0.559 0.000 0.972 1726 F HN 0.080 nan 8.300 nan 0.000 0.474 1727 S N 0.040 115.722 115.700 -0.030 0.000 2.359 1727 S HA -0.248 4.461 4.470 0.397 0.000 0.223 1727 S C 1.881 176.470 174.600 -0.018 0.000 1.039 1727 S CA 1.977 60.210 58.200 0.056 0.000 1.042 1727 S CB -0.739 62.573 63.200 0.187 0.000 0.915 1727 S HN 0.521 nan 8.310 nan 0.000 0.439 1728 D N 1.061 121.463 120.400 0.004 0.000 2.123 1728 D HA -0.087 4.791 4.640 0.397 0.000 0.196 1728 D C 1.700 177.819 176.300 -0.302 0.000 0.992 1728 D CA 1.279 55.229 54.000 -0.083 0.000 0.833 1728 D CB -0.713 40.074 40.800 -0.021 0.000 0.954 1728 D HN 0.418 nan 8.370 nan 0.000 0.455 1729 D N -0.030 120.223 120.400 -0.245 0.000 2.104 1729 D HA -0.098 4.780 4.640 0.397 0.000 0.194 1729 D C 2.231 178.318 176.300 -0.355 0.000 0.994 1729 D CA 0.557 54.404 54.000 -0.257 0.000 0.830 1729 D CB -0.240 40.512 40.800 -0.081 0.000 0.959 1729 D HN 0.280 nan 8.370 nan 0.000 0.452 1730 I N -0.005 120.276 120.570 -0.482 0.000 2.353 1730 I HA -0.182 4.227 4.170 0.397 0.000 0.248 1730 I C 2.328 178.040 176.117 -0.674 0.000 1.119 1730 I CA 0.372 61.278 61.300 -0.657 0.000 1.417 1730 I CB -0.089 37.306 38.000 -1.009 0.000 1.078 1730 I HN -0.108 nan 8.210 nan 0.000 0.421 1731 V N 1.182 120.737 119.914 -0.598 0.000 2.332 1731 V HA -0.302 4.056 4.120 0.397 0.000 0.248 1731 V C 2.447 178.228 176.094 -0.522 0.000 1.055 1731 V CA 1.879 63.725 62.300 -0.756 0.000 1.038 1731 V CB -0.704 30.597 31.823 -0.869 0.000 0.651 1731 V HN 0.394 nan 8.190 nan 0.000 0.450 1732 K N -0.285 119.881 120.400 -0.390 0.000 2.063 1732 K HA -0.147 4.411 4.320 0.397 0.000 0.208 1732 K C 2.037 178.513 176.600 -0.206 0.000 1.048 1732 K CA 1.686 57.810 56.287 -0.272 0.000 0.928 1732 K CB -0.329 31.961 32.500 -0.351 0.000 0.713 1732 K HN 0.404 nan 8.250 nan 0.000 0.442 1733 I N 0.859 121.281 120.570 -0.247 0.000 2.179 1733 I HA -0.287 4.122 4.170 0.397 0.000 0.242 1733 I C 2.260 178.293 176.117 -0.140 0.000 1.088 1733 I CA 1.308 62.495 61.300 -0.189 0.000 1.357 1733 I CB -0.220 37.645 38.000 -0.226 0.000 1.051 1733 I HN 0.122 nan 8.210 nan 0.000 0.409 1734 I N 0.095 120.563 120.570 -0.169 0.000 2.252 1734 I HA -0.290 4.118 4.170 0.397 0.000 0.245 1734 I C 2.625 178.785 176.117 0.072 0.000 1.102 1734 I CA 1.153 62.435 61.300 -0.031 0.000 1.385 1734 I CB -0.288 37.738 38.000 0.044 0.000 1.064 1734 I HN 0.250 nan 8.210 nan 0.000 0.414 1735 Q N 1.283 121.121 119.800 0.062 0.000 2.170 1735 Q HA -0.140 4.438 4.340 0.397 0.000 0.203 1735 Q C 2.100 178.143 176.000 0.072 0.000 0.976 1735 Q CA 1.993 57.880 55.803 0.140 0.000 0.858 1735 Q CB -0.263 28.552 28.738 0.129 0.000 0.907 1735 Q HN 0.497 nan 8.270 nan 0.000 0.433 1736 A N -0.057 122.770 122.820 0.013 0.000 1.930 1736 A HA 0.003 4.561 4.320 0.397 0.000 0.217 1736 A C 2.229 179.819 177.584 0.011 0.000 1.175 1736 A CA 1.642 53.681 52.037 0.003 0.000 0.627 1736 A CB -0.944 18.038 19.000 -0.030 0.000 0.815 1736 A HN 0.486 nan 8.150 nan 0.000 0.443 1737 A N -0.119 122.707 122.820 0.010 0.000 1.929 1737 A HA 0.014 4.572 4.320 0.397 0.000 0.216 1737 A C 2.074 179.678 177.584 0.033 0.000 1.176 1737 A CA 1.325 53.370 52.037 0.013 0.000 0.628 1737 A CB -0.515 18.489 19.000 0.007 0.000 0.816 1737 A HN 0.480 nan 8.150 nan 0.000 0.444 1738 I N 0.165 120.770 120.570 0.059 0.000 2.252 1738 I HA -0.219 4.189 4.170 0.397 0.000 0.245 1738 I C 1.635 177.784 176.117 0.053 0.000 1.102 1738 I CA 1.012 62.352 61.300 0.067 0.000 1.385 1738 I CB -0.415 37.648 38.000 0.105 0.000 1.064 1738 I HN 0.250 nan 8.210 nan 0.000 0.414 1739 N N 0.566 119.298 118.700 0.053 0.000 2.453 1739 N HA -0.085 4.893 4.740 0.397 0.000 0.183 1739 N C 1.101 176.629 175.510 0.029 0.000 1.041 1739 N CA 1.199 54.275 53.050 0.043 0.000 0.900 1739 N CB -0.104 38.409 38.487 0.043 0.000 0.961 1739 N HN 0.356 nan 8.380 nan 0.000 0.443 1740 S N -0.344 115.370 115.700 0.024 0.000 2.661 1740 S HA 0.108 4.816 4.470 0.397 0.000 0.245 1740 S C 0.245 174.854 174.600 0.015 0.000 1.117 1740 S CA -0.736 57.474 58.200 0.016 0.000 1.091 1740 S CB 0.036 63.241 63.200 0.009 0.000 0.887 1740 S HN 0.096 nan 8.310 nan 0.000 0.491 1741 D N 1.114 121.526 120.400 0.020 0.000 2.363 1741 D HA 0.154 5.033 4.640 0.397 0.000 0.226 1741 D C 1.501 177.811 176.300 0.016 0.000 1.020 1741 D CA 0.602 54.613 54.000 0.020 0.000 0.892 1741 D CB -0.953 39.862 40.800 0.025 0.000 0.900 1741 D HN 0.589 nan 8.370 nan 0.000 0.531 1742 G N -0.046 108.762 108.800 0.015 0.000 2.212 1742 G HA2 -0.213 3.986 3.960 0.397 0.000 0.267 1742 G HA3 -0.213 3.986 3.960 0.397 0.000 0.267 1742 G C 1.232 176.140 174.900 0.013 0.000 1.002 1742 G CA 0.606 45.713 45.100 0.012 0.000 0.729 1742 G HN 1.389 nan 8.290 nan 0.000 0.517 1743 G N -1.983 106.825 108.800 0.014 0.000 2.155 1743 G HA2 -0.245 3.953 3.960 0.397 0.000 0.257 1743 G HA3 -0.245 3.953 3.960 0.397 0.000 0.257 1743 G C 0.267 175.174 174.900 0.013 0.000 0.983 1743 G CA 0.898 46.007 45.100 0.014 0.000 0.676 1743 G HN 1.147 nan 8.290 nan 0.000 0.528 1744 Q N -0.431 119.377 119.800 0.014 0.000 2.307 1744 Q HA 0.299 4.877 4.340 0.397 0.000 0.259 1744 Q C -1.432 174.577 176.000 0.015 0.000 0.998 1744 Q CA -1.788 54.024 55.803 0.014 0.000 0.923 1744 Q CB 1.501 30.248 28.738 0.015 0.000 1.196 1744 Q HN 0.174 nan 8.270 nan 0.000 0.416 1745 P HA -0.233 nan 4.420 nan 0.000 0.216 1745 P C 1.218 178.527 177.300 0.015 0.000 1.150 1745 P CA 1.380 64.487 63.100 0.013 0.000 0.837 1745 P CB 0.382 32.088 31.700 0.010 0.000 0.786 1746 E N 0.516 120.725 120.200 0.016 0.000 2.072 1746 E HA -0.173 4.416 4.350 0.397 0.000 0.191 1746 E C 2.091 178.704 176.600 0.023 0.000 0.985 1746 E CA 1.290 57.701 56.400 0.018 0.000 0.801 1746 E CB -1.449 28.262 29.700 0.018 0.000 0.750 1746 E HN 0.370 nan 8.360 nan 0.000 0.452 1747 I N -0.356 120.229 120.570 0.025 0.000 2.617 1747 I HA -0.082 4.326 4.170 0.397 0.000 0.256 1747 I C 2.109 178.243 176.117 0.029 0.000 1.167 1747 I CA 0.733 62.051 61.300 0.030 0.000 1.469 1747 I CB 0.015 38.032 38.000 0.027 0.000 1.098 1747 I HN -0.145 nan 8.210 nan 0.000 0.436 1748 K N 1.214 121.629 120.400 0.025 0.000 2.148 1748 K HA -0.188 4.370 4.320 0.397 0.000 0.204 1748 K C 2.149 178.765 176.600 0.025 0.000 1.050 1748 K CA 1.469 57.771 56.287 0.025 0.000 0.942 1748 K CB -0.102 32.410 32.500 0.020 0.000 0.724 1748 K HN 0.391 nan 8.250 nan 0.000 0.446 1749 K N 0.782 121.196 120.400 0.023 0.000 2.062 1749 K HA -0.053 4.506 4.320 0.397 0.000 0.205 1749 K C 2.084 178.701 176.600 0.028 0.000 1.051 1749 K CA 1.013 57.313 56.287 0.022 0.000 0.941 1749 K CB -0.022 32.489 32.500 0.017 0.000 0.719 1749 K HN 0.073 nan 8.250 nan 0.000 0.440 1750 A N 1.535 124.374 122.820 0.031 0.000 1.930 1750 A HA -0.155 4.404 4.320 0.397 0.000 0.217 1750 A C 1.761 179.372 177.584 0.046 0.000 1.175 1750 A CA 1.584 53.644 52.037 0.037 0.000 0.627 1750 A CB -0.552 18.476 19.000 0.047 0.000 0.815 1750 A HN 0.354 nan 8.150 nan 0.000 0.443 1751 N N 0.202 118.930 118.700 0.047 0.000 2.188 1751 N HA -0.069 4.909 4.740 0.397 0.000 0.184 1751 N C 1.909 177.461 175.510 0.071 0.000 1.018 1751 N CA 1.520 54.606 53.050 0.060 0.000 0.858 1751 N CB -0.407 38.114 38.487 0.056 0.000 0.989 1751 N HN 0.409 nan 8.380 nan 0.000 0.426 1752 S N 0.811 116.541 115.700 0.051 0.000 2.383 1752 S HA 0.039 4.747 4.470 0.397 0.000 0.227 1752 S C 1.982 176.618 174.600 0.060 0.000 1.026 1752 S CA 0.761 58.985 58.200 0.040 0.000 0.981 1752 S CB -0.032 63.179 63.200 0.020 0.000 0.818 1752 S HN 0.313 nan 8.310 nan 0.000 0.472 1753 M N 0.550 120.188 119.600 0.064 0.000 2.132 1753 M HA -0.061 4.657 4.480 0.397 0.000 0.263 1753 M C 2.070 178.453 176.300 0.139 0.000 1.065 1753 M CA 1.128 56.476 55.300 0.081 0.000 1.122 1753 M CB -0.516 32.112 32.600 0.048 0.000 1.365 1753 M HN 0.167 nan 8.290 nan 0.000 0.411 1754 V N 0.550 120.542 119.914 0.130 0.000 2.358 1754 V HA -0.264 4.094 4.120 0.397 0.000 0.246 1754 V C 2.297 178.567 176.094 0.293 0.000 1.047 1754 V CA 1.800 64.214 62.300 0.191 0.000 1.035 1754 V CB -0.796 31.100 31.823 0.121 0.000 0.658 1754 V HN 0.475 nan 8.190 nan 0.000 0.452 1755 K N 0.186 120.727 120.400 0.235 0.000 2.057 1755 K HA -0.174 4.384 4.320 0.397 0.000 0.207 1755 K C 2.343 179.089 176.600 0.244 0.000 1.049 1755 K CA 1.865 58.322 56.287 0.284 0.000 0.931 1755 K CB -0.203 32.370 32.500 0.122 0.000 0.714 1755 K HN 0.418 nan 8.250 nan 0.000 0.440 1756 S N 0.348 116.142 115.700 0.157 0.000 2.368 1756 S HA -0.111 4.597 4.470 0.397 0.000 0.224 1756 S C 1.475 176.171 174.600 0.160 0.000 1.029 1756 S CA 1.108 59.373 58.200 0.108 0.000 0.988 1756 S CB -0.389 62.860 63.200 0.081 0.000 0.838 1756 S HN 0.377 nan 8.310 nan 0.000 0.462 1757 F N 1.771 121.783 119.950 0.102 0.000 2.075 1757 F HA -0.116 4.649 4.527 0.397 0.000 0.297 1757 F C 1.914 177.807 175.800 0.155 0.000 1.113 1757 F CA 1.291 59.355 58.000 0.107 0.000 1.218 1757 F CB -0.645 38.421 39.000 0.110 0.000 0.984 1757 F HN 0.236 nan 8.300 nan 0.000 0.472 1758 F N 1.004 121.052 119.950 0.164 0.000 2.091 1758 F HA -0.247 4.511 4.527 0.386 0.000 0.299 1758 F C 2.131 177.959 175.800 0.047 0.000 1.103 1758 F CA 1.905 59.964 58.000 0.098 0.000 1.228 1758 F CB -0.930 38.190 39.000 0.201 0.000 0.984 1758 F HN 0.035 nan 8.300 nan 0.000 0.477 1759 I N 0.078 120.569 120.570 -0.131 0.000 2.226 1759 I HA -0.305 4.103 4.170 0.397 0.000 0.245 1759 I C 2.641 178.623 176.117 -0.225 0.000 1.100 1759 I CA 1.335 62.491 61.300 -0.239 0.000 1.374 1759 I CB -0.486 37.473 38.000 -0.069 0.000 1.057 1759 I HN 0.124 nan 8.210 nan 0.000 0.413 1760 R N 0.293 120.681 120.500 -0.187 0.000 2.083 1760 R HA -0.186 4.393 4.340 0.397 0.000 0.237 1760 R C 2.366 178.511 176.300 -0.258 0.000 1.137 1760 R CA 1.223 57.205 56.100 -0.197 0.000 0.951 1760 R CB -0.298 29.891 30.300 -0.185 0.000 0.851 1760 R HN 0.411 nan 8.270 nan 0.000 0.434 1761 Q N 0.030 119.610 119.800 -0.366 0.000 2.084 1761 Q HA -0.094 4.485 4.340 0.397 0.000 0.202 1761 Q C 2.136 178.001 176.000 -0.225 0.000 0.978 1761 Q CA 1.213 56.822 55.803 -0.323 0.000 0.844 1761 Q CB -0.202 28.323 28.738 -0.354 0.000 0.898 1761 Q HN 0.309 nan 8.270 nan 0.000 0.426 1762 M N 0.774 120.225 119.600 -0.248 0.000 2.080 1762 M HA -0.145 4.573 4.480 0.397 0.000 0.260 1762 M C 1.816 178.073 176.300 -0.072 0.000 1.068 1762 M CA 1.520 56.744 55.300 -0.127 0.000 1.109 1762 M CB -0.812 31.618 32.600 -0.284 0.000 1.342 1762 M HN 0.281 nan 8.290 nan 0.000 0.405 1763 E N -0.840 119.289 120.200 -0.119 0.000 2.208 1763 E HA -0.178 4.410 4.350 0.397 0.000 0.193 1763 E C 2.112 178.649 176.600 -0.105 0.000 0.988 1763 E CA 0.628 56.974 56.400 -0.090 0.000 0.828 1763 E CB -0.162 29.486 29.700 -0.087 0.000 0.763 1763 E HN 0.452 nan 8.360 nan 0.000 0.478 1764 R N 0.916 121.332 120.500 -0.139 0.000 2.073 1764 R HA -0.087 4.491 4.340 0.397 0.000 0.229 1764 R C 2.133 178.324 176.300 -0.181 0.000 1.120 1764 R CA 1.015 57.033 56.100 -0.137 0.000 0.967 1764 R CB 0.068 30.281 30.300 -0.145 0.000 0.862 1764 R HN -0.002 nan 8.270 nan 0.000 0.436 1765 V N 0.115 119.856 119.914 -0.289 0.000 2.535 1765 V HA -0.026 4.333 4.120 0.397 0.000 0.246 1765 V C 0.298 175.990 176.094 -0.671 0.000 1.045 1765 V CA 1.114 63.101 62.300 -0.522 0.000 1.058 1765 V CB -0.124 31.250 31.823 -0.748 0.000 0.689 1765 V HN 0.147 nan 8.190 nan 0.000 0.461 1766 F N 1.010 120.839 119.950 -0.201 0.000 2.531 1766 F HA 0.404 5.177 4.527 0.410 0.000 0.333 1766 F C -1.433 174.084 175.800 -0.471 0.000 1.292 1766 F CA -2.706 55.022 58.000 -0.453 0.000 1.184 1766 F CB 0.589 39.211 39.000 -0.631 0.000 1.426 1766 F HN 0.049 nan 8.300 nan 0.000 0.559 1767 P HA -0.169 nan 4.420 nan 0.000 0.222 1767 P C 1.406 178.719 177.300 0.021 0.000 1.147 1767 P CA 1.519 64.604 63.100 -0.026 0.000 0.790 1767 P CB -0.021 31.709 31.700 0.050 0.000 0.780 1768 W N -1.446 119.955 121.300 0.167 0.000 2.905 1768 W HA 0.229 5.123 4.660 0.391 0.000 0.251 1768 W C 0.002 176.633 176.519 0.187 0.000 1.305 1768 W CA -0.553 56.881 57.345 0.147 0.000 1.465 1768 W CB -1.167 28.378 29.460 0.141 0.000 1.122 1768 W HN -0.205 nan 8.180 nan 0.000 0.659 1769 F N 2.935 122.522 119.950 -0.606 0.000 2.421 1769 F HA 0.472 5.221 4.527 0.371 0.000 0.337 1769 F C 0.232 175.901 175.800 -0.220 0.000 1.105 1769 F CA -1.167 56.523 58.000 -0.518 0.000 1.049 1769 F CB 1.724 40.088 39.000 -1.061 0.000 1.139 1769 F HN -0.271 nan 8.300 nan 0.000 0.479 1770 S N 5.311 120.447 115.700 -0.941 0.000 2.404 1770 S HA 0.345 5.053 4.470 0.397 0.000 0.309 1770 S C 0.651 174.854 174.600 -0.660 0.000 1.076 1770 S CA -0.745 57.101 58.200 -0.591 0.000 1.095 1770 S CB 0.352 63.338 63.200 -0.355 0.000 0.972 1770 S HN 0.573 nan 8.310 nan 0.000 0.484 1771 V N 6.140 125.945 119.914 -0.182 0.000 2.591 1771 V HA -0.025 4.334 4.120 0.397 0.000 0.249 1771 V C 2.343 178.628 176.094 0.319 0.000 1.053 1771 V CA 1.108 63.499 62.300 0.153 0.000 1.068 1771 V CB -0.708 31.220 31.823 0.175 0.000 0.689 1771 V HN 0.729 nan 8.190 nan 0.000 0.462 1772 K N 0.719 121.211 120.400 0.154 0.000 2.211 1772 K HA -0.129 4.430 4.320 0.397 0.000 0.204 1772 K C 1.862 178.583 176.600 0.202 0.000 1.047 1772 K CA 1.243 57.613 56.287 0.140 0.000 0.935 1772 K CB -0.169 32.315 32.500 -0.028 0.000 0.728 1772 K HN 0.448 nan 8.250 nan 0.000 0.452 1773 K N 0.880 121.332 120.400 0.087 0.000 2.505 1773 K HA 0.046 4.604 4.320 0.397 0.000 0.192 1773 K C 0.415 177.070 176.600 0.092 0.000 1.025 1773 K CA -0.171 56.148 56.287 0.053 0.000 1.086 1773 K CB 0.451 32.917 32.500 -0.057 0.000 0.840 1773 K HN -0.055 nan 8.250 nan 0.000 0.514 1774 S N 1.086 116.903 115.700 0.194 0.000 2.558 1774 S HA -0.010 4.698 4.470 0.397 0.000 0.293 1774 S C 1.017 175.613 174.600 -0.007 0.000 1.292 1774 S CA -0.166 58.084 58.200 0.084 0.000 1.063 1774 S CB 0.560 63.713 63.200 -0.078 0.000 0.831 1774 S HN 0.256 nan 8.310 nan 0.000 0.499 1775 R N 2.946 123.327 120.500 -0.199 0.000 2.285 1775 R HA -0.003 4.575 4.340 0.397 0.000 0.213 1775 R C 0.618 176.520 176.300 -0.663 0.000 1.068 1775 R CA 1.213 57.036 56.100 -0.462 0.000 1.004 1775 R CB -0.147 29.736 30.300 -0.696 0.000 0.873 1775 R HN 0.693 nan 8.270 nan 0.000 0.467 1776 F N -1.823 118.076 119.950 -0.085 0.000 2.727 1776 F HA 0.165 4.704 4.527 0.020 0.000 0.302 1776 F C 0.486 176.231 175.800 -0.091 0.000 1.097 1776 F CA -0.606 57.321 58.000 -0.122 0.000 1.330 1776 F CB 0.112 38.994 39.000 -0.198 0.000 1.084 1776 F HN -0.053 nan 8.300 nan 0.000 0.578 1777 W N 1.322 122.681 121.300 0.098 0.000 2.253 1777 W HA 0.418 5.335 4.660 0.429 0.000 0.348 1777 W C 0.198 176.739 176.519 0.036 0.000 1.229 1777 W CA -0.595 56.796 57.345 0.078 0.000 1.335 1777 W CB 0.566 30.062 29.460 0.061 0.000 1.165 1777 W HN -0.246 nan 8.180 nan 0.000 0.631 1778 E N 1.940 122.347 120.200 0.346 0.000 2.248 1778 E HA 0.270 4.858 4.350 0.397 0.000 0.267 1778 E C -1.810 174.859 176.600 0.115 0.000 0.877 1778 E CA -1.616 54.890 56.400 0.176 0.000 0.759 1778 E CB 1.484 31.267 29.700 0.139 0.000 1.182 1778 E HN 0.249 nan 8.360 nan 0.000 0.418 1779 P HA 0.000 nan 4.420 nan 0.000 0.216 1779 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1779 P CB 0.000 31.712 31.700 0.021 0.000 0.726