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 3lqj_1_B 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 RFWE 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 0.000 174.611 174.600 0.018 0.000 1.055 1565 S CA 0.000 58.283 58.200 0.139 0.000 1.107 1565 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 1566 G N 2.612 111.510 108.800 0.163 0.000 2.783 1566 G HA2 0.260 4.220 3.960 0.000 0.000 0.182 1566 G HA3 0.260 4.220 3.960 0.000 0.000 0.182 1566 G C 0.213 175.026 174.900 -0.145 0.000 1.516 1566 G CA -0.363 44.766 45.100 0.048 0.000 1.079 1566 G HN 0.802 nan 8.290 nan 0.000 0.573 1567 N N 0.577 119.149 118.700 -0.214 0.000 3.124 1567 N HA 0.256 4.997 4.740 0.000 0.000 0.284 1567 N C -1.023 174.081 175.510 -0.677 0.000 1.209 1567 N CA -0.244 52.333 53.050 -0.788 0.000 1.149 1567 N CB -0.305 37.706 38.487 -0.793 0.000 1.434 1567 N HN 0.391 nan 8.380 nan 0.000 0.529 1568 F N -1.653 118.132 119.950 -0.275 0.000 2.631 1568 F HA 0.494 5.022 4.527 0.000 0.000 0.308 1568 F C -0.650 175.306 175.800 0.259 0.000 1.097 1568 F CA -1.755 56.259 58.000 0.025 0.000 0.952 1568 F CB 0.571 39.573 39.000 0.003 0.000 1.307 1568 F HN 0.052 nan 8.300 nan 0.000 0.450 1569 C N 5.994 125.524 119.300 0.383 0.000 2.499 1569 C HA 0.419 4.879 4.460 0.000 0.000 0.386 1569 C C -0.732 174.440 174.990 0.304 0.000 1.293 1569 C CA -1.557 57.559 59.018 0.164 0.000 1.884 1569 C CB 0.487 28.213 27.740 -0.023 0.000 2.509 1569 C HN 0.757 nan 8.230 nan 0.000 0.566 1570 P HA -0.112 nan 4.420 nan 0.000 0.225 1570 P C 1.296 178.726 177.300 0.217 0.000 1.148 1570 P CA 1.447 64.703 63.100 0.261 0.000 0.779 1570 P CB 0.142 31.927 31.700 0.142 0.000 0.780 1571 L N -0.360 120.974 121.223 0.185 0.000 2.202 1571 L HA -0.007 4.333 4.340 0.000 0.000 0.205 1571 L C 2.771 179.734 176.870 0.155 0.000 1.083 1571 L CA 1.489 56.426 54.840 0.161 0.000 0.790 1571 L CB -0.642 41.511 42.059 0.156 0.000 0.942 1571 L HN 0.146 nan 8.230 nan 0.000 0.452 1572 C N -4.134 115.280 119.300 0.190 0.000 3.188 1572 C HA 0.284 4.744 4.460 0.000 0.000 0.315 1572 C C 0.930 176.012 174.990 0.152 0.000 1.285 1572 C CA -0.498 58.617 59.018 0.162 0.000 1.729 1572 C CB 0.415 28.265 27.740 0.183 0.000 2.257 1572 C HN 0.559 nan 8.230 nan 0.000 0.645 1573 D N 0.644 121.169 120.400 0.209 0.000 3.079 1573 D HA -0.104 4.537 4.640 0.000 0.000 0.214 1573 D C -0.362 176.023 176.300 0.141 0.000 1.145 1573 D CA 1.283 55.379 54.000 0.161 0.000 0.958 1573 D CB -0.780 40.025 40.800 0.009 0.000 1.117 1573 D HN 0.554 nan 8.370 nan 0.000 0.416 1574 K N 0.189 120.720 120.400 0.218 0.000 2.118 1574 K HA 0.417 4.737 4.320 0.000 0.000 0.264 1574 K C 0.729 177.482 176.600 0.254 0.000 1.000 1574 K CA -0.405 55.997 56.287 0.192 0.000 0.929 1574 K CB 0.854 33.471 32.500 0.194 0.000 1.021 1574 K HN 0.120 nan 8.250 nan 0.000 0.463 1575 C N 1.679 121.076 119.300 0.163 0.000 2.580 1575 C HA 0.486 4.947 4.460 0.000 0.000 0.371 1575 C C 0.058 175.148 174.990 0.168 0.000 1.308 1575 C CA -0.740 58.342 59.018 0.108 0.000 2.428 1575 C CB -1.027 26.724 27.740 0.018 0.000 2.529 1575 C HN 0.803 nan 8.230 nan 0.000 0.657 1576 Y N -1.751 118.582 120.300 0.055 0.000 2.534 1576 Y HA 0.586 5.136 4.550 0.000 0.000 0.345 1576 Y C -1.125 174.743 175.900 -0.053 0.000 1.031 1576 Y CA -1.532 56.567 58.100 -0.003 0.000 1.022 1576 Y CB 0.600 39.015 38.460 -0.074 0.000 1.292 1576 Y HN 0.562 nan 8.280 nan 0.000 0.459 1577 D N 3.472 123.949 120.400 0.129 0.000 2.280 1577 D HA 0.094 4.734 4.640 0.000 0.000 0.243 1577 D C 0.063 176.395 176.300 0.053 0.000 1.129 1577 D CA -0.076 53.941 54.000 0.028 0.000 0.848 1577 D CB 1.615 42.422 40.800 0.013 0.000 1.107 1577 D HN 0.686 nan 8.370 nan 0.000 0.471 1578 D N 1.083 121.489 120.400 0.010 0.000 2.190 1578 D HA -0.153 4.487 4.640 0.000 0.000 0.200 1578 D C 0.654 176.950 176.300 -0.007 0.000 0.992 1578 D CA 1.242 55.249 54.000 0.011 0.000 0.854 1578 D CB 0.242 41.054 40.800 0.020 0.000 0.936 1578 D HN 0.442 nan 8.370 nan 0.000 0.462 1579 D N 0.263 120.689 120.400 0.043 0.000 2.349 1579 D HA -0.041 4.600 4.640 0.000 0.000 0.214 1579 D C 0.125 176.520 176.300 0.158 0.000 1.063 1579 D CA 0.021 54.107 54.000 0.143 0.000 0.847 1579 D CB 0.087 40.945 40.800 0.096 0.000 0.933 1579 D HN 0.100 nan 8.370 nan 0.000 0.513 1580 D N 0.348 120.749 120.400 0.002 0.000 2.453 1580 D HA -0.047 4.593 4.640 0.000 0.000 0.223 1580 D C -0.101 176.106 176.300 -0.156 0.000 1.183 1580 D CA -0.457 53.528 54.000 -0.025 0.000 0.933 1580 D CB -0.208 40.568 40.800 -0.040 0.000 1.038 1580 D HN -0.004 nan 8.370 nan 0.000 0.513 1581 Y N 1.504 121.753 120.300 -0.086 0.000 2.495 1581 Y HA 0.169 4.719 4.550 0.000 0.000 0.293 1581 Y C 1.498 177.361 175.900 -0.062 0.000 1.186 1581 Y CA 0.053 58.094 58.100 -0.097 0.000 1.266 1581 Y CB 0.360 38.776 38.460 -0.074 0.000 1.101 1581 Y HN 0.446 nan 8.280 nan 0.000 0.517 1582 E N -0.978 119.232 120.200 0.017 0.000 2.474 1582 E HA 0.078 4.428 4.350 0.000 0.000 0.195 1582 E C 0.413 176.979 176.600 -0.057 0.000 1.039 1582 E CA -0.073 56.330 56.400 0.004 0.000 0.881 1582 E CB 0.352 30.055 29.700 0.005 0.000 0.970 1582 E HN 0.117 nan 8.360 nan 0.000 0.486 1583 S N 1.311 116.938 115.700 -0.121 0.000 2.572 1583 S HA 0.125 4.595 4.470 0.000 0.000 0.279 1583 S C 0.194 174.674 174.600 -0.200 0.000 1.341 1583 S CA 0.129 58.227 58.200 -0.170 0.000 1.043 1583 S CB 0.728 63.766 63.200 -0.269 0.000 0.887 1583 S HN 0.071 nan 8.310 nan 0.000 0.516 1584 K N 2.898 123.124 120.400 -0.289 0.000 2.419 1584 K HA 0.429 4.749 4.320 0.000 0.000 0.244 1584 K C -0.847 175.484 176.600 -0.448 0.000 1.045 1584 K CA 0.099 55.986 56.287 -0.666 0.000 1.004 1584 K CB 0.523 32.460 32.500 -0.938 0.000 1.376 1584 K HN 0.537 nan 8.250 nan 0.000 0.460 1585 M N 2.227 121.737 119.600 -0.150 0.000 2.531 1585 M HA 0.480 4.960 4.480 0.000 0.000 0.286 1585 M C -1.157 175.283 176.300 0.234 0.000 1.232 1585 M CA -1.126 54.169 55.300 -0.009 0.000 0.877 1585 M CB 2.218 34.753 32.600 -0.107 0.000 1.726 1585 M HN 0.205 nan 8.290 nan 0.000 0.463 1586 M N 1.445 121.033 119.600 -0.021 0.000 2.456 1586 M HA 0.425 4.906 4.480 0.000 0.000 0.324 1586 M C -0.632 175.441 176.300 -0.379 0.000 1.124 1586 M CA -0.252 54.887 55.300 -0.268 0.000 0.959 1586 M CB 1.925 33.955 32.600 -0.951 0.000 1.692 1586 M HN 0.543 nan 8.290 nan 0.000 0.444 1587 Q N 1.567 120.968 119.800 -0.666 0.000 2.314 1587 Q HA 0.399 4.739 4.340 0.000 0.000 0.259 1587 Q C -0.951 174.831 176.000 -0.363 0.000 0.951 1587 Q CA -0.580 54.607 55.803 -1.026 0.000 0.909 1587 Q CB 1.388 29.040 28.738 -1.810 0.000 1.236 1587 Q HN 0.950 nan 8.270 nan 0.000 0.444 1588 C N 4.037 123.203 119.300 -0.223 0.000 2.634 1588 C HA 0.250 4.710 4.460 0.000 0.000 0.418 1588 C C 1.819 176.664 174.990 -0.242 0.000 1.373 1588 C CA 0.478 59.364 59.018 -0.219 0.000 1.756 1588 C CB -0.534 27.065 27.740 -0.236 0.000 2.589 1588 C HN 1.064 nan 8.230 nan 0.000 0.602 1589 G N 4.249 112.921 108.800 -0.214 0.000 2.471 1589 G HA2 -0.119 3.841 3.960 0.000 0.000 0.219 1589 G HA3 -0.119 3.841 3.960 0.000 0.000 0.219 1589 G C 1.579 176.397 174.900 -0.136 0.000 1.125 1589 G CA 0.544 45.547 45.100 -0.162 0.000 0.775 1589 G HN 0.867 nan 8.290 nan 0.000 0.548 1590 K N -0.372 119.942 120.400 -0.142 0.000 2.168 1590 K HA 0.065 4.385 4.320 0.000 0.000 0.201 1590 K C 2.347 178.888 176.600 -0.098 0.000 1.049 1590 K CA 1.125 57.348 56.287 -0.107 0.000 0.974 1590 K CB 0.017 32.457 32.500 -0.100 0.000 0.792 1590 K HN 0.459 nan 8.250 nan 0.000 0.463 1591 C N -0.399 118.832 119.300 -0.115 0.000 3.070 1591 C HA 0.300 4.761 4.460 0.000 0.000 0.280 1591 C C 0.081 175.001 174.990 -0.116 0.000 1.264 1591 C CA -0.528 58.432 59.018 -0.096 0.000 1.690 1591 C CB -0.023 27.669 27.740 -0.081 0.000 2.049 1591 C HN 0.427 nan 8.230 nan 0.000 0.636 1592 D N 0.073 120.371 120.400 -0.170 0.000 2.946 1592 D HA -0.173 4.467 4.640 0.000 0.000 0.202 1592 D C 0.331 176.448 176.300 -0.304 0.000 1.068 1592 D CA 1.251 55.113 54.000 -0.230 0.000 1.011 1592 D CB -1.176 39.547 40.800 -0.128 0.000 1.105 1592 D HN 0.661 nan 8.370 nan 0.000 0.425 1593 R N -0.765 119.596 120.500 -0.231 0.000 2.594 1593 R HA 0.292 4.632 4.340 0.000 0.000 0.272 1593 R C -0.137 175.982 176.300 -0.301 0.000 1.074 1593 R CA 0.050 56.041 56.100 -0.182 0.000 1.105 1593 R CB 0.454 30.685 30.300 -0.115 0.000 1.008 1593 R HN -0.030 nan 8.270 nan 0.000 0.472 1594 W N 2.574 123.765 121.300 -0.180 0.000 2.390 1594 W HA 0.420 5.081 4.660 0.001 0.000 0.312 1594 W C -0.726 175.593 176.519 -0.334 0.000 1.123 1594 W CA -0.384 56.765 57.345 -0.327 0.000 1.202 1594 W CB 1.283 30.346 29.460 -0.662 0.000 1.251 1594 W HN 0.118 nan 8.180 nan 0.000 0.511 1595 V N 2.695 122.564 119.914 -0.074 0.000 2.735 1595 V HA 0.272 4.393 4.120 0.000 0.000 0.310 1595 V C -0.327 175.664 176.094 -0.171 0.000 1.061 1595 V CA -1.320 60.911 62.300 -0.114 0.000 0.913 1595 V CB 1.493 33.325 31.823 0.016 0.000 1.005 1595 V HN 0.459 nan 8.190 nan 0.000 0.428 1596 H N 1.431 120.463 119.070 -0.063 0.000 2.732 1596 H HA 0.132 4.688 4.556 0.001 0.000 0.351 1596 H C 1.406 176.651 175.328 -0.138 0.000 1.090 1596 H CA 0.488 56.470 56.048 -0.110 0.000 1.431 1596 H CB 1.252 30.977 29.762 -0.063 0.000 1.447 1596 H HN 0.855 nan 8.280 nan 0.000 0.582 1597 S N 2.863 118.518 115.700 -0.075 0.000 2.368 1597 S HA -0.251 4.220 4.470 0.000 0.000 0.225 1597 S C 1.781 176.361 174.600 -0.032 0.000 1.030 1597 S CA 1.371 59.503 58.200 -0.114 0.000 0.999 1597 S CB -0.171 62.868 63.200 -0.268 0.000 0.844 1597 S HN 0.790 nan 8.310 nan 0.000 0.459 1598 K N 0.395 120.771 120.400 -0.041 0.000 2.283 1598 K HA 0.064 4.384 4.320 0.000 0.000 0.202 1598 K C 1.809 178.431 176.600 0.036 0.000 1.048 1598 K CA 1.255 57.532 56.287 -0.017 0.000 0.948 1598 K CB -0.835 31.625 32.500 -0.067 0.000 0.742 1598 K HN 0.402 nan 8.250 nan 0.000 0.458 1599 C N 1.983 121.331 119.300 0.080 0.000 2.456 1599 C HA 0.106 4.566 4.460 0.000 0.000 0.279 1599 C C 1.556 176.623 174.990 0.128 0.000 1.427 1599 C CA 0.203 59.289 59.018 0.114 0.000 1.778 1599 C CB -0.681 27.162 27.740 0.171 0.000 1.842 1599 C HN 0.469 nan 8.230 nan 0.000 0.531 1600 E N 0.918 121.199 120.200 0.135 0.000 2.444 1600 E HA 0.058 4.408 4.350 0.000 0.000 0.191 1600 E C -0.068 176.651 176.600 0.199 0.000 1.041 1600 E CA 0.020 56.551 56.400 0.218 0.000 0.883 1600 E CB -0.312 29.555 29.700 0.277 0.000 1.024 1600 E HN 0.555 nan 8.360 nan 0.000 0.470 1601 N N 0.668 119.443 118.700 0.125 0.000 2.735 1601 N HA -0.204 4.536 4.740 0.000 0.000 0.248 1601 N C -0.497 175.077 175.510 0.106 0.000 1.083 1601 N CA 0.629 53.737 53.050 0.097 0.000 0.703 1601 N CB -1.633 36.908 38.487 0.090 0.000 1.005 1601 N HN 0.246 nan 8.380 nan 0.000 0.550 1602 L N 0.653 121.939 121.223 0.104 0.000 2.309 1602 L HA 0.368 4.708 4.340 0.000 0.000 0.282 1602 L C 1.251 178.156 176.870 0.059 0.000 1.036 1602 L CA -0.626 54.279 54.840 0.109 0.000 0.806 1602 L CB 1.637 43.779 42.059 0.138 0.000 1.220 1602 L HN 0.166 nan 8.230 nan 0.000 0.429 1603 S N 0.023 115.761 115.700 0.063 0.000 2.634 1603 S HA 0.145 4.616 4.470 0.000 0.000 0.261 1603 S C 0.499 175.119 174.600 0.033 0.000 1.271 1603 S CA -0.734 57.491 58.200 0.042 0.000 0.985 1603 S CB 1.179 64.413 63.200 0.056 0.000 0.968 1603 S HN 0.582 nan 8.310 nan 0.000 0.568 1604 D N 0.618 121.029 120.400 0.018 0.000 2.144 1604 D HA -0.073 4.567 4.640 0.000 0.000 0.199 1604 D C 1.827 178.106 176.300 -0.034 0.000 0.984 1604 D CA 1.304 55.310 54.000 0.011 0.000 0.834 1604 D CB -0.335 40.474 40.800 0.014 0.000 0.955 1604 D HN 0.725 nan 8.370 nan 0.000 0.465 1605 E N 0.062 120.240 120.200 -0.036 0.000 2.058 1605 E HA -0.151 4.199 4.350 0.000 0.000 0.194 1605 E C 2.203 178.678 176.600 -0.210 0.000 0.997 1605 E CA 0.868 57.168 56.400 -0.168 0.000 0.801 1605 E CB -0.083 29.668 29.700 0.084 0.000 0.746 1605 E HN 0.291 nan 8.360 nan 0.000 0.450 1606 M N -0.436 119.143 119.600 -0.034 0.000 2.175 1606 M HA -0.176 4.304 4.480 0.000 0.000 0.264 1606 M C 2.226 178.525 176.300 -0.002 0.000 1.063 1606 M CA 1.177 56.487 55.300 0.017 0.000 1.119 1606 M CB -0.292 32.365 32.600 0.096 0.000 1.377 1606 M HN 0.178 nan 8.290 nan 0.000 0.415 1607 Y N 1.635 121.850 120.300 -0.142 0.000 2.181 1607 Y HA -0.224 4.326 4.550 0.000 0.000 0.288 1607 Y C 2.263 178.021 175.900 -0.237 0.000 1.146 1607 Y CA 1.627 59.627 58.100 -0.167 0.000 1.164 1607 Y CB -0.134 38.235 38.460 -0.152 0.000 0.982 1607 Y HN 0.170 nan 8.280 nan 0.000 0.515 1608 E N 0.282 120.238 120.200 -0.406 0.000 2.110 1608 E HA -0.190 4.161 4.350 0.000 0.000 0.193 1608 E C 2.342 178.609 176.600 -0.555 0.000 0.988 1608 E CA 1.675 57.647 56.400 -0.714 0.000 0.804 1608 E CB -0.312 28.522 29.700 -1.442 0.000 0.745 1608 E HN 0.604 nan 8.360 nan 0.000 0.458 1609 I N 0.636 120.989 120.570 -0.362 0.000 2.353 1609 I HA -0.224 3.946 4.170 0.000 0.000 0.248 1609 I C 2.475 178.554 176.117 -0.063 0.000 1.119 1609 I CA 0.340 61.600 61.300 -0.067 0.000 1.417 1609 I CB -0.164 37.884 38.000 0.079 0.000 1.078 1609 I HN 0.070 nan 8.210 nan 0.000 0.421 1610 L N 0.498 121.656 121.223 -0.107 0.000 2.046 1610 L HA -0.172 4.169 4.340 0.000 0.000 0.208 1610 L C 2.477 179.246 176.870 -0.167 0.000 1.077 1610 L CA 1.838 56.626 54.840 -0.087 0.000 0.747 1610 L CB -0.642 41.349 42.059 -0.112 0.000 0.896 1610 L HN 0.044 nan 8.230 nan 0.000 0.432 1611 S N -0.216 115.299 115.700 -0.309 0.000 2.442 1611 S HA -0.116 4.354 4.470 0.000 0.000 0.236 1611 S C 1.551 176.068 174.600 -0.139 0.000 1.007 1611 S CA 1.264 59.289 58.200 -0.292 0.000 0.965 1611 S CB -0.476 62.468 63.200 -0.427 0.000 0.773 1611 S HN 0.561 nan 8.310 nan 0.000 0.504 1612 N N 0.364 119.012 118.700 -0.087 0.000 2.373 1612 N HA 0.261 5.001 4.740 0.000 0.000 0.181 1612 N C 0.096 175.607 175.510 0.001 0.000 1.082 1612 N CA 0.023 53.067 53.050 -0.010 0.000 0.885 1612 N CB -0.028 38.493 38.487 0.056 0.000 0.977 1612 N HN 0.316 nan 8.380 nan 0.000 0.462 1613 L N 1.283 122.505 121.223 -0.002 0.000 2.492 1613 L HA 0.127 4.468 4.340 0.000 0.000 0.280 1613 L C -1.730 175.145 176.870 0.007 0.000 1.240 1613 L CA -1.293 53.558 54.840 0.017 0.000 0.831 1613 L CB -0.122 41.960 42.059 0.038 0.000 1.100 1613 L HN -0.054 nan 8.230 nan 0.000 0.505 1614 P HA -0.006 nan 4.420 nan 0.000 0.272 1614 P C 0.257 177.560 177.300 0.004 0.000 1.223 1614 P CA -0.246 62.858 63.100 0.006 0.000 0.784 1614 P CB 0.526 32.231 31.700 0.008 0.000 0.923 1615 E N 1.479 121.678 120.200 -0.002 0.000 2.267 1615 E HA -0.207 4.144 4.350 0.000 0.000 0.197 1615 E C 1.311 177.909 176.600 -0.004 0.000 0.998 1615 E CA 1.487 57.884 56.400 -0.006 0.000 0.830 1615 E CB -0.115 29.581 29.700 -0.007 0.000 0.751 1615 E HN 0.467 nan 8.360 nan 0.000 0.491 1616 S N -0.581 115.119 115.700 0.001 0.000 2.481 1616 S HA -0.021 4.449 4.470 0.000 0.000 0.231 1616 S C 0.759 175.365 174.600 0.010 0.000 0.996 1616 S CA 0.300 58.501 58.200 0.002 0.000 0.942 1616 S CB 0.251 63.453 63.200 0.003 0.000 0.768 1616 S HN 0.052 nan 8.310 nan 0.000 0.520 1617 V N 2.476 122.403 119.914 0.021 0.000 2.288 1617 V HA 0.724 4.844 4.120 0.000 0.000 0.266 1617 V C 0.492 176.613 176.094 0.046 0.000 1.048 1617 V CA -0.578 61.749 62.300 0.046 0.000 0.842 1617 V CB -0.092 31.770 31.823 0.066 0.000 1.064 1617 V HN 0.560 nan 8.190 nan 0.000 0.472 1618 A N 4.363 127.202 122.820 0.032 0.000 2.279 1618 A HA 0.703 5.023 4.320 0.000 0.000 0.303 1618 A C -0.775 176.814 177.584 0.008 0.000 1.108 1618 A CA -0.438 51.598 52.037 -0.001 0.000 0.830 1618 A CB 0.631 19.606 19.000 -0.043 0.000 1.106 1618 A HN 0.794 nan 8.150 nan 0.000 0.493 1619 Y N 1.299 121.476 120.300 -0.206 0.000 2.299 1619 Y HA 0.515 5.066 4.550 0.001 0.000 0.326 1619 Y C 0.305 176.045 175.900 -0.267 0.000 1.164 1619 Y CA 0.145 57.977 58.100 -0.447 0.000 1.234 1619 Y CB 1.145 39.242 38.460 -0.606 0.000 1.219 1619 Y HN 0.749 nan 8.280 nan 0.000 0.497 1620 T N 4.114 117.969 114.554 -1.165 0.000 2.928 1620 T HA 0.482 4.832 4.350 0.000 0.000 0.296 1620 T C -0.160 174.026 174.700 -0.855 0.000 1.000 1620 T CA -0.816 60.822 62.100 -0.771 0.000 0.989 1620 T CB -0.373 68.346 68.868 -0.248 0.000 1.005 1620 T HN 1.056 nan 8.240 nan 0.000 0.442 1621 C N 2.121 121.041 119.300 -0.633 0.000 2.705 1621 C HA 0.536 4.996 4.460 0.000 0.000 0.365 1621 C C 2.252 177.225 174.990 -0.028 0.000 1.353 1621 C CA 0.024 58.914 59.018 -0.213 0.000 2.339 1621 C CB -0.110 27.594 27.740 -0.060 0.000 2.576 1621 C HN 0.986 nan 8.230 nan 0.000 0.716 1622 V N 2.127 122.114 119.914 0.121 0.000 2.407 1622 V HA -0.197 3.923 4.120 0.000 0.000 0.248 1622 V C 2.245 178.418 176.094 0.131 0.000 1.055 1622 V CA 2.646 65.070 62.300 0.206 0.000 1.049 1622 V CB -1.169 30.800 31.823 0.243 0.000 0.662 1622 V HN 0.958 nan 8.190 nan 0.000 0.455 1623 N N -0.987 117.759 118.700 0.077 0.000 2.223 1623 N HA -0.139 4.601 4.740 0.000 0.000 0.185 1623 N C 1.416 176.931 175.510 0.009 0.000 1.016 1623 N CA 1.553 54.633 53.050 0.050 0.000 0.863 1623 N CB -0.235 38.277 38.487 0.041 0.000 0.983 1623 N HN 0.495 nan 8.380 nan 0.000 0.429 1624 C N 0.636 119.918 119.300 -0.030 0.000 2.625 1624 C HA 0.167 4.627 4.460 0.000 0.000 0.285 1624 C C 0.489 175.426 174.990 -0.087 0.000 1.279 1624 C CA -0.166 58.814 59.018 -0.063 0.000 1.698 1624 C CB -1.343 26.340 27.740 -0.095 0.000 1.821 1624 C HN 0.208 nan 8.230 nan 0.000 0.600 1625 T N 1.119 115.613 114.554 -0.100 0.000 2.756 1625 T HA 0.157 4.507 4.350 0.000 0.000 0.290 1625 T C 0.685 175.264 174.700 -0.203 0.000 0.985 1625 T CA -0.035 61.943 62.100 -0.204 0.000 0.955 1625 T CB 1.529 70.164 68.868 -0.387 0.000 0.930 1625 T HN 0.376 nan 8.240 nan 0.000 0.451 1626 E N 2.063 122.172 120.200 -0.152 0.000 2.000 1626 E HA -0.030 4.321 4.350 0.000 0.000 0.199 1626 E C 1.036 177.572 176.600 -0.105 0.000 1.011 1626 E CA 1.071 57.414 56.400 -0.095 0.000 0.836 1626 E CB 0.244 29.902 29.700 -0.070 0.000 0.778 1626 E HN 0.180 nan 8.360 nan 0.000 0.462 1627 R N 0.497 120.912 120.500 -0.141 0.000 2.575 1627 R HA 0.221 4.561 4.340 0.000 0.000 0.293 1627 R C -1.254 174.947 176.300 -0.164 0.000 0.983 1627 R CA -0.447 55.602 56.100 -0.085 0.000 0.887 1627 R CB 0.786 31.073 30.300 -0.022 0.000 1.184 1627 R HN 0.332 nan 8.270 nan 0.000 0.445 1628 H N 3.286 122.337 119.070 -0.031 0.000 2.607 1628 H HA 0.247 4.803 4.556 0.000 0.000 0.367 1628 H C -1.709 173.585 175.328 -0.058 0.000 1.181 1628 H CA -1.168 54.852 56.048 -0.048 0.000 1.402 1628 H CB 0.642 30.381 29.762 -0.039 0.000 1.474 1628 H HN 0.364 nan 8.280 nan 0.000 0.596 1629 P HA 0.189 nan 4.420 nan 0.000 0.282 1629 P C -0.638 176.574 177.300 -0.147 0.000 1.249 1629 P CA -0.566 62.520 63.100 -0.023 0.000 0.806 1629 P CB 0.842 32.487 31.700 -0.092 0.000 0.984 1630 A N 2.484 125.182 122.820 -0.203 0.000 2.561 1630 A HA -0.046 4.274 4.320 0.000 0.000 0.234 1630 A C 1.599 179.020 177.584 -0.271 0.000 1.055 1630 A CA 0.351 52.257 52.037 -0.219 0.000 0.756 1630 A CB -0.342 18.593 19.000 -0.108 0.000 0.986 1630 A HN 0.746 nan 8.150 nan 0.000 0.505 1631 E N 2.536 122.668 120.200 -0.113 0.000 2.160 1631 E HA -0.243 4.108 4.350 0.000 0.000 0.195 1631 E C 1.471 178.051 176.600 -0.033 0.000 0.991 1631 E CA 1.717 58.077 56.400 -0.066 0.000 0.810 1631 E CB -0.365 29.333 29.700 -0.003 0.000 0.742 1631 E HN 0.924 nan 8.360 nan 0.000 0.466 1632 W N 1.435 122.735 121.300 -0.001 0.000 2.392 1632 W HA -0.037 4.623 4.660 0.000 0.000 0.279 1632 W C 1.510 178.059 176.519 0.050 0.000 1.225 1632 W CA 0.777 58.143 57.345 0.035 0.000 1.233 1632 W CB -0.611 28.897 29.460 0.081 0.000 1.122 1632 W HN 0.009 nan 8.180 nan 0.000 0.561 1633 R N 0.698 120.716 120.500 -0.803 0.000 2.073 1633 R HA -0.150 4.190 4.340 0.000 0.000 0.234 1633 R C 2.477 178.626 176.300 -0.251 0.000 1.134 1633 R CA 1.826 57.491 56.100 -0.724 0.000 0.952 1633 R CB -0.841 28.957 30.300 -0.837 0.000 0.850 1633 R HN 0.161 nan 8.270 nan 0.000 0.433 1634 L N 0.786 121.899 121.223 -0.183 0.000 2.056 1634 L HA -0.055 4.285 4.340 0.000 0.000 0.207 1634 L C 2.238 179.094 176.870 -0.023 0.000 1.078 1634 L CA 1.837 56.627 54.840 -0.083 0.000 0.749 1634 L CB -0.561 41.457 42.059 -0.068 0.000 0.901 1634 L HN 0.116 nan 8.230 nan 0.000 0.433 1635 A N -0.607 122.218 122.820 0.008 0.000 1.902 1635 A HA -0.204 4.116 4.320 0.000 0.000 0.217 1635 A C 2.227 179.858 177.584 0.079 0.000 1.181 1635 A CA 1.949 54.018 52.037 0.054 0.000 0.623 1635 A CB -0.993 18.063 19.000 0.093 0.000 0.818 1635 A HN 0.483 nan 8.150 nan 0.000 0.443 1636 L N -0.135 121.156 121.223 0.114 0.000 2.056 1636 L HA -0.115 4.226 4.340 0.000 0.000 0.207 1636 L C 2.292 179.216 176.870 0.091 0.000 1.078 1636 L CA 2.525 57.449 54.840 0.141 0.000 0.749 1636 L CB -0.627 41.577 42.059 0.242 0.000 0.901 1636 L HN 0.507 nan 8.230 nan 0.000 0.433 1637 E N 0.292 120.521 120.200 0.049 0.000 2.051 1637 E HA -0.258 4.092 4.350 0.000 0.000 0.192 1637 E C 2.117 178.741 176.600 0.040 0.000 0.991 1637 E CA 1.604 58.026 56.400 0.036 0.000 0.799 1637 E CB -0.035 29.668 29.700 0.004 0.000 0.748 1637 E HN 0.566 nan 8.360 nan 0.000 0.449 1638 K N 0.292 120.711 120.400 0.031 0.000 2.097 1638 K HA -0.171 4.150 4.320 0.000 0.000 0.206 1638 K C 2.197 178.818 176.600 0.036 0.000 1.049 1638 K CA 1.310 57.613 56.287 0.027 0.000 0.933 1638 K CB -0.125 32.386 32.500 0.018 0.000 0.717 1638 K HN -0.012 nan 8.250 nan 0.000 0.442 1639 E N 1.400 121.631 120.200 0.051 0.000 2.085 1639 E HA -0.194 4.156 4.350 0.000 0.000 0.194 1639 E C 1.782 178.430 176.600 0.081 0.000 0.994 1639 E CA 0.863 57.298 56.400 0.059 0.000 0.801 1639 E CB -0.177 29.570 29.700 0.077 0.000 0.743 1639 E HN 0.141 nan 8.360 nan 0.000 0.453 1640 L N 0.476 121.761 121.223 0.102 0.000 1.976 1640 L HA -0.202 4.139 4.340 0.000 0.000 0.209 1640 L C 2.062 178.977 176.870 0.075 0.000 1.071 1640 L CA 1.879 56.798 54.840 0.133 0.000 0.746 1640 L CB -0.770 41.356 42.059 0.111 0.000 0.890 1640 L HN 0.114 nan 8.230 nan 0.000 0.432 1641 Q N -0.076 119.749 119.800 0.042 0.000 2.096 1641 Q HA -0.197 4.144 4.340 0.000 0.000 0.204 1641 Q C 2.392 178.383 176.000 -0.015 0.000 0.982 1641 Q CA 2.267 58.077 55.803 0.011 0.000 0.850 1641 Q CB -0.553 28.198 28.738 0.023 0.000 0.901 1641 Q HN 0.634 nan 8.270 nan 0.000 0.422 1642 I N 0.607 121.174 120.570 -0.004 0.000 2.127 1642 I HA -0.295 3.875 4.170 0.000 0.000 0.241 1642 I C 2.283 178.364 176.117 -0.061 0.000 1.075 1642 I CA 1.269 62.554 61.300 -0.024 0.000 1.334 1642 I CB -0.328 37.663 38.000 -0.015 0.000 1.040 1642 I HN 0.082 nan 8.210 nan 0.000 0.405 1643 S N 0.899 116.562 115.700 -0.061 0.000 2.370 1643 S HA -0.136 4.334 4.470 0.000 0.000 0.226 1643 S C 1.991 176.498 174.600 -0.154 0.000 1.033 1643 S CA 1.262 59.362 58.200 -0.167 0.000 1.011 1643 S CB -0.432 62.636 63.200 -0.221 0.000 0.852 1643 S HN 0.315 nan 8.310 nan 0.000 0.457 1644 L N 1.191 122.352 121.223 -0.103 0.000 2.017 1644 L HA -0.126 4.214 4.340 0.000 0.000 0.208 1644 L C 2.626 179.270 176.870 -0.377 0.000 1.073 1644 L CA 1.172 55.747 54.840 -0.442 0.000 0.745 1644 L CB -0.521 41.195 42.059 -0.571 0.000 0.894 1644 L HN 0.201 nan 8.230 nan 0.000 0.432 1645 K N -0.007 120.283 120.400 -0.183 0.000 2.152 1645 K HA -0.258 4.063 4.320 0.000 0.000 0.206 1645 K C 2.064 178.634 176.600 -0.049 0.000 1.048 1645 K CA 1.465 57.704 56.287 -0.080 0.000 0.933 1645 K CB -0.165 32.314 32.500 -0.035 0.000 0.721 1645 K HN 0.404 nan 8.250 nan 0.000 0.447 1646 Q N 0.582 120.334 119.800 -0.080 0.000 2.084 1646 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 1646 Q C 2.006 177.989 176.000 -0.028 0.000 0.978 1646 Q CA 1.308 57.073 55.803 -0.063 0.000 0.844 1646 Q CB 0.175 28.844 28.738 -0.115 0.000 0.898 1646 Q HN 0.035 nan 8.270 nan 0.000 0.426 1647 V N 0.789 120.685 119.914 -0.030 0.000 2.358 1647 V HA -0.231 3.889 4.120 0.000 0.000 0.246 1647 V C 2.224 178.449 176.094 0.218 0.000 1.047 1647 V CA 1.385 63.741 62.300 0.094 0.000 1.035 1647 V CB -0.545 31.404 31.823 0.210 0.000 0.658 1647 V HN 0.406 nan 8.190 nan 0.000 0.452 1648 L N 1.005 122.367 121.223 0.231 0.000 2.017 1648 L HA -0.153 4.188 4.340 0.000 0.000 0.208 1648 L C 2.752 179.719 176.870 0.161 0.000 1.073 1648 L CA 2.844 57.841 54.840 0.261 0.000 0.745 1648 L CB -1.107 41.099 42.059 0.246 0.000 0.894 1648 L HN 0.591 nan 8.230 nan 0.000 0.432 1649 T N -2.929 111.689 114.554 0.107 0.000 2.881 1649 T HA -0.106 4.245 4.350 0.000 0.000 0.270 1649 T C 1.802 176.567 174.700 0.108 0.000 1.068 1649 T CA 1.047 63.199 62.100 0.087 0.000 1.131 1649 T CB -0.778 68.122 68.868 0.054 0.000 0.871 1649 T HN 0.384 nan 8.240 nan 0.000 0.479 1650 A N 1.407 124.305 122.820 0.130 0.000 1.903 1650 A HA 0.333 4.654 4.320 0.000 0.000 0.213 1650 A C 2.390 180.157 177.584 0.304 0.000 1.185 1650 A CA 0.662 52.808 52.037 0.182 0.000 0.628 1650 A CB -0.705 18.375 19.000 0.134 0.000 0.830 1650 A HN 0.482 nan 8.150 nan 0.000 0.446 1651 L N -0.218 121.191 121.223 0.309 0.000 1.989 1651 L HA -0.191 4.149 4.340 0.000 0.000 0.211 1651 L C 2.323 179.326 176.870 0.221 0.000 1.071 1651 L CA 1.239 56.310 54.840 0.385 0.000 0.749 1651 L CB -0.663 41.558 42.059 0.271 0.000 0.890 1651 L HN 0.349 nan 8.230 nan 0.000 0.431 1652 L N 0.131 121.441 121.223 0.146 0.000 2.551 1652 L HA -0.196 4.144 4.340 0.000 0.000 0.230 1652 L C 1.659 178.570 176.870 0.069 0.000 1.163 1652 L CA 0.595 55.486 54.840 0.085 0.000 0.826 1652 L CB -0.584 41.519 42.059 0.073 0.000 0.943 1652 L HN 0.434 nan 8.230 nan 0.000 0.452 1653 N N -1.161 117.594 118.700 0.093 0.000 2.348 1653 N HA -0.012 4.728 4.740 0.000 0.000 0.183 1653 N C 0.876 176.393 175.510 0.011 0.000 1.094 1653 N CA 0.297 53.382 53.050 0.058 0.000 0.885 1653 N CB 0.302 38.834 38.487 0.075 0.000 1.065 1653 N HN 0.172 nan 8.380 nan 0.000 0.472 1654 S N 1.308 116.995 115.700 -0.022 0.000 2.549 1654 S HA 0.177 4.647 4.470 0.000 0.000 0.279 1654 S C 1.287 175.793 174.600 -0.157 0.000 1.321 1654 S CA -0.546 57.513 58.200 -0.235 0.000 1.054 1654 S CB 1.263 63.975 63.200 -0.813 0.000 0.899 1654 S HN 0.037 nan 8.310 nan 0.000 0.497 1655 R N 1.993 122.410 120.500 -0.138 0.000 2.237 1655 R HA -0.061 4.279 4.340 0.000 0.000 0.219 1655 R C 2.266 178.544 176.300 -0.037 0.000 1.080 1655 R CA 1.441 57.504 56.100 -0.063 0.000 0.995 1655 R CB -1.660 28.611 30.300 -0.048 0.000 0.875 1655 R HN 0.970 nan 8.270 nan 0.000 0.462 1656 T N -0.997 113.489 114.554 -0.115 0.000 2.946 1656 T HA -0.118 4.232 4.350 0.000 0.000 0.271 1656 T C 1.732 176.472 174.700 0.068 0.000 1.104 1656 T CA 1.715 63.802 62.100 -0.021 0.000 1.114 1656 T CB -0.266 68.518 68.868 -0.140 0.000 0.867 1656 T HN 0.374 nan 8.240 nan 0.000 0.513 1657 T N -1.190 113.348 114.554 -0.026 0.000 3.054 1657 T HA 0.197 4.547 4.350 0.000 0.000 0.255 1657 T C 2.046 176.661 174.700 -0.142 0.000 1.035 1657 T CA 0.589 62.612 62.100 -0.130 0.000 0.941 1657 T CB -0.288 68.551 68.868 -0.048 0.000 1.026 1657 T HN 0.503 nan 8.240 nan 0.000 0.533 1658 S N 2.948 118.649 115.700 0.003 0.000 2.407 1658 S HA -0.299 4.171 4.470 0.000 0.000 0.235 1658 S C 1.908 176.539 174.600 0.052 0.000 1.036 1658 S CA 1.559 59.782 58.200 0.039 0.000 1.013 1658 S CB -1.154 62.090 63.200 0.074 0.000 0.820 1658 S HN 0.913 nan 8.310 nan 0.000 0.476 1659 H N 0.423 119.493 119.070 0.000 0.000 2.539 1659 H HA 0.382 4.938 4.556 0.000 0.000 0.269 1659 H C 1.247 176.582 175.328 0.012 0.000 0.980 1659 H CA 0.085 56.133 56.048 0.001 0.000 1.152 1659 H CB -0.326 29.434 29.762 -0.003 0.000 1.407 1659 H HN 0.458 nan 8.280 nan 0.000 0.564 1660 L N 0.594 121.628 121.223 -0.316 0.000 2.858 1660 L HA 0.199 4.539 4.340 0.000 0.000 0.251 1660 L C 1.909 178.728 176.870 -0.086 0.000 1.149 1660 L CA -0.052 54.666 54.840 -0.204 0.000 0.955 1660 L CB 0.380 42.258 42.059 -0.301 0.000 1.289 1660 L HN 0.089 nan 8.230 nan 0.000 0.542 1661 L N -0.133 121.056 121.223 -0.056 0.000 2.027 1661 L HA -0.044 4.296 4.340 0.000 0.000 0.206 1661 L C 0.925 177.803 176.870 0.012 0.000 1.074 1661 L CA 1.351 56.181 54.840 -0.016 0.000 0.745 1661 L CB -0.052 42.004 42.059 -0.004 0.000 0.898 1661 L HN 0.220 nan 8.230 nan 0.000 0.433 1662 R N -1.310 119.207 120.500 0.029 0.000 2.451 1662 R HA 0.232 4.572 4.340 0.000 0.000 0.307 1662 R C -0.796 175.562 176.300 0.097 0.000 0.965 1662 R CA -0.640 55.495 56.100 0.058 0.000 0.865 1662 R CB 1.537 31.861 30.300 0.039 0.000 1.174 1662 R HN -0.060 nan 8.270 nan 0.000 0.455 1704 Q N 3.783 123.512 119.800 -0.119 0.000 2.607 1704 Q HA 0.388 4.728 4.340 0.000 0.000 0.247 1704 Q C -2.467 173.443 176.000 -0.151 0.000 1.033 1704 Q CA -1.601 54.118 55.803 -0.140 0.000 0.769 1704 Q CB 1.486 30.137 28.738 -0.147 0.000 1.169 1704 Q HN 0.465 nan 8.270 nan 0.000 0.508 1705 P HA -0.010 nan 4.420 nan 0.000 0.263 1705 P C 0.436 177.624 177.300 -0.187 0.000 1.175 1705 P CA 0.280 63.303 63.100 -0.129 0.000 0.761 1705 P CB 0.739 32.394 31.700 -0.075 0.000 0.794 1706 L N 1.473 122.565 121.223 -0.218 0.000 2.554 1706 L HA 0.165 4.505 4.340 0.000 0.000 0.225 1706 L C 0.345 177.107 176.870 -0.180 0.000 1.104 1706 L CA 0.374 55.008 54.840 -0.343 0.000 0.866 1706 L CB -0.243 41.425 42.059 -0.652 0.000 1.047 1706 L HN 0.492 nan 8.230 nan 0.000 0.468 1707 D N -3.207 117.135 120.400 -0.098 0.000 2.615 1707 D HA 0.242 4.882 4.640 0.000 0.000 0.267 1707 D C 0.360 176.628 176.300 -0.053 0.000 1.236 1707 D CA -0.773 53.205 54.000 -0.037 0.000 0.839 1707 D CB 0.827 41.649 40.800 0.036 0.000 1.380 1707 D HN -0.343 nan 8.370 nan 0.000 0.433 1708 L N 0.188 121.379 121.223 -0.054 0.000 2.191 1708 L HA -0.019 4.321 4.340 0.000 0.000 0.212 1708 L C 2.101 178.972 176.870 0.002 0.000 1.103 1708 L CA 1.611 56.426 54.840 -0.041 0.000 0.769 1708 L CB -0.932 41.102 42.059 -0.042 0.000 0.908 1708 L HN 0.598 nan 8.230 nan 0.000 0.438 1709 E N -0.646 119.557 120.200 0.005 0.000 2.077 1709 E HA -0.170 4.180 4.350 0.000 0.000 0.193 1709 E C 2.247 178.858 176.600 0.019 0.000 0.989 1709 E CA 0.975 57.386 56.400 0.018 0.000 0.800 1709 E CB -0.306 29.404 29.700 0.017 0.000 0.746 1709 E HN 0.559 nan 8.360 nan 0.000 0.452 1710 G N 0.320 109.122 108.800 0.002 0.000 2.408 1710 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 1710 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 1710 G C 1.663 176.580 174.900 0.028 0.000 1.150 1710 G CA 0.534 45.631 45.100 -0.005 0.000 0.776 1710 G HN 0.129 nan 8.290 nan 0.000 0.542 1711 V N 0.851 120.795 119.914 0.049 0.000 2.343 1711 V HA -0.150 3.970 4.120 0.000 0.000 0.247 1711 V C 2.678 178.906 176.094 0.224 0.000 1.051 1711 V CA 2.230 64.624 62.300 0.156 0.000 1.036 1711 V CB -0.325 31.540 31.823 0.070 0.000 0.654 1711 V HN 0.471 nan 8.190 nan 0.000 0.451 1712 K N 0.061 120.543 120.400 0.136 0.000 2.057 1712 K HA -0.198 4.122 4.320 0.000 0.000 0.207 1712 K C 2.391 179.056 176.600 0.108 0.000 1.049 1712 K CA 1.522 57.887 56.287 0.130 0.000 0.931 1712 K CB -0.135 32.415 32.500 0.083 0.000 0.714 1712 K HN 0.323 nan 8.250 nan 0.000 0.440 1713 R N 0.587 121.128 120.500 0.070 0.000 2.075 1713 R HA -0.125 4.215 4.340 0.000 0.000 0.232 1713 R C 2.467 178.784 176.300 0.029 0.000 1.126 1713 R CA 1.694 57.817 56.100 0.038 0.000 0.963 1713 R CB -0.178 30.130 30.300 0.013 0.000 0.858 1713 R HN 0.196 nan 8.270 nan 0.000 0.435 1714 K N 0.566 120.979 120.400 0.022 0.000 2.057 1714 K HA -0.147 4.173 4.320 0.000 0.000 0.207 1714 K C 2.103 178.692 176.600 -0.018 0.000 1.049 1714 K CA 1.398 57.638 56.287 -0.079 0.000 0.931 1714 K CB -0.007 32.367 32.500 -0.210 0.000 0.714 1714 K HN 0.096 nan 8.250 nan 0.000 0.440 1715 M N 0.711 120.442 119.600 0.219 0.000 2.123 1715 M HA -0.160 4.320 4.480 0.000 0.000 0.263 1715 M C 1.016 177.401 176.300 0.142 0.000 1.069 1715 M CA 1.698 57.188 55.300 0.318 0.000 1.133 1715 M CB -0.070 32.760 32.600 0.384 0.000 1.356 1715 M HN 0.131 nan 8.290 nan 0.000 0.415 1716 D N 0.292 120.751 120.400 0.099 0.000 2.221 1716 D HA -0.202 4.438 4.640 0.000 0.000 0.204 1716 D C 1.718 178.040 176.300 0.036 0.000 0.982 1716 D CA 1.245 55.280 54.000 0.058 0.000 0.857 1716 D CB -0.339 40.488 40.800 0.046 0.000 0.934 1716 D HN 0.558 nan 8.370 nan 0.000 0.475 1717 Q N -0.569 119.245 119.800 0.023 0.000 2.472 1717 Q HA 0.127 4.468 4.340 0.000 0.000 0.208 1717 Q C 0.981 176.981 176.000 0.000 0.000 0.958 1717 Q CA 0.528 56.331 55.803 0.001 0.000 0.932 1717 Q CB 0.394 29.118 28.738 -0.023 0.000 1.007 1717 Q HN 0.304 nan 8.270 nan 0.000 0.508 1718 G N 1.447 110.260 108.800 0.022 0.000 2.198 1718 G HA2 -0.304 3.656 3.960 0.000 0.000 0.257 1718 G HA3 -0.304 3.656 3.960 0.000 0.000 0.257 1718 G C 0.100 175.003 174.900 0.004 0.000 1.042 1718 G CA 0.455 45.573 45.100 0.031 0.000 0.791 1718 G HN 0.479 nan 8.290 nan 0.000 0.502 1719 N N -1.070 117.597 118.700 -0.055 0.000 2.336 1719 N HA 0.199 4.939 4.740 0.000 0.000 0.189 1719 N C -0.205 175.184 175.510 -0.200 0.000 1.113 1719 N CA -0.080 52.884 53.050 -0.143 0.000 0.858 1719 N CB 0.232 38.589 38.487 -0.216 0.000 0.970 1719 N HN 0.465 nan 8.380 nan 0.000 0.471 1720 Y N 0.331 120.650 120.300 0.032 0.000 2.367 1720 Y HA 0.141 4.691 4.550 0.000 0.000 0.342 1720 Y C 1.353 177.269 175.900 0.026 0.000 0.979 1720 Y CA -0.738 57.389 58.100 0.044 0.000 1.161 1720 Y CB 1.218 39.721 38.460 0.072 0.000 1.155 1720 Y HN -0.003 nan 8.280 nan 0.000 0.503 1721 T N -2.175 112.481 114.554 0.170 0.000 3.054 1721 T HA 0.294 4.644 4.350 0.000 0.000 0.255 1721 T C 0.193 174.956 174.700 0.105 0.000 1.035 1721 T CA 0.245 62.410 62.100 0.108 0.000 0.941 1721 T CB -0.171 68.740 68.868 0.070 0.000 1.026 1721 T HN 0.455 nan 8.240 nan 0.000 0.533 1722 S N -0.881 114.895 115.700 0.126 0.000 2.596 1722 S HA 0.579 5.050 4.470 0.000 0.000 0.270 1722 S C 0.523 175.120 174.600 -0.005 0.000 1.155 1722 S CA -0.524 57.722 58.200 0.077 0.000 0.827 1722 S CB 1.497 64.759 63.200 0.103 0.000 1.130 1722 S HN -0.123 nan 8.310 nan 0.000 0.467 1723 V N 1.164 120.985 119.914 -0.154 0.000 2.407 1723 V HA -0.037 4.083 4.120 0.000 0.000 0.245 1723 V C 2.348 178.197 176.094 -0.409 0.000 1.041 1723 V CA 1.704 63.693 62.300 -0.520 0.000 1.040 1723 V CB -0.848 30.328 31.823 -1.079 0.000 0.671 1723 V HN 0.813 nan 8.190 nan 0.000 0.455 1724 L N 0.648 121.793 121.223 -0.130 0.000 2.043 1724 L HA -0.222 4.118 4.340 0.000 0.000 0.212 1724 L C 2.388 179.352 176.870 0.158 0.000 1.075 1724 L CA 2.454 57.395 54.840 0.169 0.000 0.752 1724 L CB -0.666 41.574 42.059 0.303 0.000 0.891 1724 L HN 0.461 nan 8.230 nan 0.000 0.432 1725 E N -1.479 118.815 120.200 0.156 0.000 2.072 1725 E HA -0.273 4.077 4.350 0.000 0.000 0.191 1725 E C 2.145 178.870 176.600 0.208 0.000 0.985 1725 E CA 1.272 57.796 56.400 0.207 0.000 0.801 1725 E CB -0.347 29.516 29.700 0.271 0.000 0.750 1725 E HN 0.540 nan 8.360 nan 0.000 0.452 1726 F N 0.892 120.793 119.950 -0.082 0.000 2.075 1726 F HA -0.201 4.327 4.527 0.000 0.000 0.297 1726 F C 2.572 178.256 175.800 -0.193 0.000 1.113 1726 F CA 1.856 59.587 58.000 -0.447 0.000 1.218 1726 F CB -0.787 37.844 39.000 -0.615 0.000 0.984 1726 F HN -0.007 nan 8.300 nan 0.000 0.472 1727 S N 0.025 115.678 115.700 -0.078 0.000 2.359 1727 S HA -0.223 4.248 4.470 0.000 0.000 0.224 1727 S C 1.881 176.469 174.600 -0.021 0.000 1.035 1727 S CA 1.869 60.099 58.200 0.050 0.000 1.018 1727 S CB -0.711 62.621 63.200 0.219 0.000 0.876 1727 S HN 0.511 nan 8.310 nan 0.000 0.448 1728 D N 1.096 121.508 120.400 0.021 0.000 2.149 1728 D HA -0.087 4.553 4.640 0.000 0.000 0.198 1728 D C 1.638 177.738 176.300 -0.334 0.000 0.990 1728 D CA 1.205 55.176 54.000 -0.047 0.000 0.839 1728 D CB -0.666 40.202 40.800 0.114 0.000 0.948 1728 D HN 0.428 nan 8.370 nan 0.000 0.460 1729 D N 0.210 120.438 120.400 -0.286 0.000 2.117 1729 D HA -0.109 4.531 4.640 0.000 0.000 0.197 1729 D C 2.154 178.209 176.300 -0.408 0.000 0.987 1729 D CA 0.386 54.199 54.000 -0.312 0.000 0.829 1729 D CB -0.098 40.627 40.800 -0.126 0.000 0.961 1729 D HN 0.166 nan 8.370 nan 0.000 0.460 1730 I N 0.446 120.690 120.570 -0.543 0.000 2.202 1730 I HA -0.168 4.002 4.170 0.000 0.000 0.242 1730 I C 2.524 178.281 176.117 -0.601 0.000 1.091 1730 I CA 0.605 61.484 61.300 -0.703 0.000 1.368 1730 I CB -1.169 36.082 38.000 -1.248 0.000 1.058 1730 I HN -0.064 nan 8.210 nan 0.000 0.410 1731 V N 1.374 120.966 119.914 -0.536 0.000 2.282 1731 V HA -0.317 3.803 4.120 0.000 0.000 0.249 1731 V C 2.566 178.336 176.094 -0.541 0.000 1.057 1731 V CA 1.911 63.799 62.300 -0.687 0.000 1.032 1731 V CB -0.790 30.540 31.823 -0.821 0.000 0.645 1731 V HN 0.408 nan 8.190 nan 0.000 0.447 1732 K N -0.473 119.666 120.400 -0.434 0.000 2.103 1732 K HA -0.124 4.196 4.320 0.000 0.000 0.207 1732 K C 2.013 178.480 176.600 -0.222 0.000 1.048 1732 K CA 1.597 57.691 56.287 -0.322 0.000 0.930 1732 K CB -0.289 31.948 32.500 -0.440 0.000 0.716 1732 K HN 0.429 nan 8.250 nan 0.000 0.444 1733 I N 0.773 121.194 120.570 -0.248 0.000 2.252 1733 I HA -0.254 3.916 4.170 0.000 0.000 0.245 1733 I C 2.200 178.262 176.117 -0.092 0.000 1.102 1733 I CA 1.179 62.380 61.300 -0.164 0.000 1.385 1733 I CB -0.191 37.688 38.000 -0.201 0.000 1.064 1733 I HN 0.123 nan 8.210 nan 0.000 0.414 1734 I N 0.270 120.767 120.570 -0.121 0.000 2.286 1734 I HA -0.274 3.897 4.170 0.000 0.000 0.245 1734 I C 2.566 178.764 176.117 0.136 0.000 1.104 1734 I CA 1.145 62.460 61.300 0.024 0.000 1.397 1734 I CB -0.253 37.803 38.000 0.094 0.000 1.072 1734 I HN 0.250 nan 8.210 nan 0.000 0.417 1735 Q N 1.244 121.095 119.800 0.085 0.000 2.297 1735 Q HA -0.079 4.261 4.340 0.000 0.000 0.204 1735 Q C 1.983 178.054 176.000 0.118 0.000 0.962 1735 Q CA 1.545 57.452 55.803 0.174 0.000 0.879 1735 Q CB -0.024 28.776 28.738 0.102 0.000 0.947 1735 Q HN 0.487 nan 8.270 nan 0.000 0.462 1736 A N -0.022 122.840 122.820 0.069 0.000 1.874 1736 A HA 0.130 4.450 4.320 0.000 0.000 0.214 1736 A C 2.219 179.872 177.584 0.116 0.000 1.189 1736 A CA 1.240 53.329 52.037 0.086 0.000 0.615 1736 A CB -0.935 18.110 19.000 0.074 0.000 0.830 1736 A HN 0.474 nan 8.150 nan 0.000 0.443 1737 A N -0.280 122.614 122.820 0.123 0.000 2.067 1737 A HA 0.058 4.378 4.320 0.000 0.000 0.219 1737 A C 2.004 179.666 177.584 0.130 0.000 1.158 1737 A CA 1.186 53.307 52.037 0.140 0.000 0.661 1737 A CB -0.507 18.607 19.000 0.190 0.000 0.801 1737 A HN 0.492 nan 8.150 nan 0.000 0.452 1738 I N -0.053 120.602 120.570 0.140 0.000 2.333 1738 I HA -0.153 4.017 4.170 0.000 0.000 0.246 1738 I C 1.209 177.387 176.117 0.103 0.000 1.106 1738 I CA 0.885 62.264 61.300 0.132 0.000 1.411 1738 I CB -0.417 37.690 38.000 0.178 0.000 1.082 1738 I HN 0.304 nan 8.210 nan 0.000 0.420 1739 N N 0.496 119.258 118.700 0.104 0.000 2.461 1739 N HA 0.002 4.742 4.740 0.000 0.000 0.188 1739 N C 0.837 176.388 175.510 0.068 0.000 1.134 1739 N CA 0.417 53.517 53.050 0.084 0.000 0.878 1739 N CB 0.341 38.880 38.487 0.088 0.000 0.972 1739 N HN 0.120 nan 8.380 nan 0.000 0.456 1740 S N 0.485 116.226 115.700 0.067 0.000 2.561 1740 S HA 0.115 4.585 4.470 0.000 0.000 0.245 1740 S C -0.180 174.439 174.600 0.032 0.000 1.001 1740 S CA -0.502 57.727 58.200 0.047 0.000 1.002 1740 S CB 0.389 63.617 63.200 0.047 0.000 0.805 1740 S HN 0.111 nan 8.310 nan 0.000 0.458 1741 D N 2.257 122.679 120.400 0.036 0.000 2.390 1741 D HA 0.387 5.027 4.640 0.000 0.000 0.249 1741 D C 0.849 177.156 176.300 0.013 0.000 1.144 1741 D CA 0.398 54.413 54.000 0.024 0.000 0.880 1741 D CB 1.278 42.096 40.800 0.030 0.000 1.182 1741 D HN 0.343 nan 8.370 nan 0.000 0.451 1742 G N 1.132 109.933 108.800 0.002 0.000 2.714 1742 G HA2 0.433 4.394 3.960 0.000 0.000 0.197 1742 G HA3 0.433 4.394 3.960 0.000 0.000 0.197 1742 G C 0.774 175.674 174.900 -0.000 0.000 1.449 1742 G CA -0.019 45.080 45.100 -0.002 0.000 1.065 1742 G HN 0.466 nan 8.290 nan 0.000 0.575 1743 G N -1.271 107.527 108.800 -0.004 0.000 3.324 1743 G HA2 0.259 4.219 3.960 0.000 0.000 0.251 1743 G HA3 0.259 4.219 3.960 0.000 0.000 0.251 1743 G C 0.612 175.507 174.900 -0.009 0.000 1.072 1743 G CA 0.039 45.137 45.100 -0.003 0.000 0.787 1743 G HN 0.560 nan 8.290 nan 0.000 0.537 1744 Q N 1.614 121.405 119.800 -0.014 0.000 2.275 1744 Q HA 0.104 4.444 4.340 0.000 0.000 0.293 1744 Q C -1.428 174.556 176.000 -0.027 0.000 1.129 1744 Q CA -0.845 54.945 55.803 -0.022 0.000 0.971 1744 Q CB 1.183 29.903 28.738 -0.029 0.000 1.098 1744 Q HN 0.087 nan 8.270 nan 0.000 0.386 1745 P HA -0.172 nan 4.420 nan 0.000 0.215 1745 P C 0.343 177.621 177.300 -0.036 0.000 1.153 1745 P CA 1.384 64.469 63.100 -0.025 0.000 0.853 1745 P CB 0.257 31.945 31.700 -0.020 0.000 0.788 1746 E N -0.632 119.541 120.200 -0.045 0.000 2.077 1746 E HA -0.162 4.189 4.350 0.000 0.000 0.193 1746 E C 1.953 178.495 176.600 -0.097 0.000 0.989 1746 E CA 1.013 57.376 56.400 -0.060 0.000 0.800 1746 E CB -0.474 29.193 29.700 -0.056 0.000 0.746 1746 E HN 0.300 nan 8.360 nan 0.000 0.452 1747 I N -1.174 119.331 120.570 -0.107 0.000 2.233 1747 I HA -0.184 3.986 4.170 0.000 0.000 0.243 1747 I C 2.088 178.128 176.117 -0.129 0.000 1.093 1747 I CA 1.173 62.370 61.300 -0.172 0.000 1.380 1747 I CB -0.200 37.719 38.000 -0.134 0.000 1.067 1747 I HN -0.146 nan 8.210 nan 0.000 0.413 1748 K N 1.277 121.641 120.400 -0.061 0.000 2.063 1748 K HA -0.225 4.095 4.320 0.000 0.000 0.208 1748 K C 2.303 178.891 176.600 -0.019 0.000 1.048 1748 K CA 1.932 58.205 56.287 -0.023 0.000 0.928 1748 K CB -0.218 32.276 32.500 -0.010 0.000 0.713 1748 K HN 0.373 nan 8.250 nan 0.000 0.442 1749 K N 0.596 120.977 120.400 -0.033 0.000 2.032 1749 K HA -0.155 4.165 4.320 0.000 0.000 0.209 1749 K C 2.029 178.619 176.600 -0.016 0.000 1.048 1749 K CA 1.449 57.723 56.287 -0.021 0.000 0.927 1749 K CB -0.105 32.379 32.500 -0.027 0.000 0.712 1749 K HN 0.131 nan 8.250 nan 0.000 0.441 1750 A N 1.377 124.161 122.820 -0.060 0.000 2.014 1750 A HA -0.148 4.172 4.320 0.000 0.000 0.218 1750 A C 1.926 179.551 177.584 0.068 0.000 1.163 1750 A CA 1.252 53.265 52.037 -0.041 0.000 0.652 1750 A CB -0.598 18.281 19.000 -0.202 0.000 0.808 1750 A HN 0.430 nan 8.150 nan 0.000 0.449 1751 N N 0.203 118.918 118.700 0.025 0.000 2.028 1751 N HA -0.128 4.612 4.740 0.000 0.000 0.194 1751 N C 1.892 177.486 175.510 0.140 0.000 1.050 1751 N CA 1.832 54.965 53.050 0.140 0.000 0.848 1751 N CB -0.113 38.420 38.487 0.077 0.000 1.038 1751 N HN 0.375 nan 8.380 nan 0.000 0.423 1752 S N 1.010 116.759 115.700 0.082 0.000 2.383 1752 S HA -0.053 4.418 4.470 0.000 0.000 0.229 1752 S C 1.981 176.640 174.600 0.098 0.000 1.030 1752 S CA 0.941 59.184 58.200 0.071 0.000 1.002 1752 S CB -0.147 63.074 63.200 0.035 0.000 0.829 1752 S HN 0.369 nan 8.310 nan 0.000 0.467 1753 M N 0.229 119.886 119.600 0.095 0.000 2.539 1753 M HA -0.020 4.460 4.480 0.000 0.000 0.261 1753 M C 1.881 178.291 176.300 0.184 0.000 1.069 1753 M CA 0.709 56.074 55.300 0.108 0.000 1.081 1753 M CB -0.115 32.518 32.600 0.055 0.000 1.412 1753 M HN 0.188 nan 8.290 nan 0.000 0.482 1754 V N -0.452 119.591 119.914 0.215 0.000 2.922 1754 V HA -0.112 4.008 4.120 0.000 0.000 0.242 1754 V C 2.069 178.365 176.094 0.336 0.000 1.094 1754 V CA 1.201 63.672 62.300 0.286 0.000 1.106 1754 V CB 0.013 31.978 31.823 0.237 0.000 0.799 1754 V HN 0.395 nan 8.190 nan 0.000 0.474 1755 K N -0.307 120.256 120.400 0.272 0.000 2.211 1755 K HA -0.113 4.208 4.320 0.000 0.000 0.203 1755 K C 1.999 178.733 176.600 0.224 0.000 1.050 1755 K CA 1.882 58.338 56.287 0.281 0.000 0.945 1755 K CB -0.037 32.520 32.500 0.094 0.000 0.732 1755 K HN 0.479 nan 8.250 nan 0.000 0.451 1756 S N 0.137 115.948 115.700 0.185 0.000 2.388 1756 S HA -0.022 4.448 4.470 0.000 0.000 0.223 1756 S C 1.370 176.091 174.600 0.202 0.000 1.034 1756 S CA 0.444 58.729 58.200 0.142 0.000 0.963 1756 S CB -0.304 62.962 63.200 0.110 0.000 0.827 1756 S HN 0.379 nan 8.310 nan 0.000 0.481 1757 F N 1.757 121.784 119.950 0.127 0.000 2.234 1757 F HA -0.012 4.515 4.527 0.000 0.000 0.299 1757 F C 1.734 177.648 175.800 0.189 0.000 1.087 1757 F CA 0.719 58.797 58.000 0.131 0.000 1.340 1757 F CB -0.341 38.737 39.000 0.129 0.000 1.031 1757 F HN 0.211 nan 8.300 nan 0.000 0.500 1758 F N 0.790 120.791 119.950 0.086 0.000 2.098 1758 F HA -0.083 4.444 4.527 0.000 0.000 0.294 1758 F C 2.126 177.929 175.800 0.005 0.000 1.107 1758 F CA 1.550 59.559 58.000 0.014 0.000 1.234 1758 F CB -0.871 38.216 39.000 0.144 0.000 1.002 1758 F HN -0.069 nan 8.300 nan 0.000 0.472 1759 I N 0.398 120.929 120.570 -0.064 0.000 2.335 1759 I HA -0.304 3.866 4.170 0.000 0.000 0.251 1759 I C 2.402 178.412 176.117 -0.178 0.000 1.129 1759 I CA 1.207 62.410 61.300 -0.161 0.000 1.402 1759 I CB -0.426 37.569 38.000 -0.008 0.000 1.069 1759 I HN 0.163 nan 8.210 nan 0.000 0.424 1760 R N 0.094 120.506 120.500 -0.146 0.000 2.119 1760 R HA -0.062 4.278 4.340 0.000 0.000 0.222 1760 R C 2.119 178.283 176.300 -0.227 0.000 1.088 1760 R CA 0.687 56.698 56.100 -0.147 0.000 0.984 1760 R CB -0.198 30.048 30.300 -0.089 0.000 0.884 1760 R HN 0.422 nan 8.270 nan 0.000 0.447 1761 Q N -0.090 119.501 119.800 -0.348 0.000 2.230 1761 Q HA 0.048 4.388 4.340 0.000 0.000 0.202 1761 Q C 2.000 177.850 176.000 -0.250 0.000 0.963 1761 Q CA 0.864 56.459 55.803 -0.345 0.000 0.866 1761 Q CB 0.132 28.599 28.738 -0.452 0.000 0.931 1761 Q HN 0.248 nan 8.270 nan 0.000 0.452 1762 M N 0.087 119.506 119.600 -0.302 0.000 2.236 1762 M HA -0.090 4.390 4.480 0.000 0.000 0.266 1762 M C 1.959 178.183 176.300 -0.126 0.000 1.070 1762 M CA 1.033 56.214 55.300 -0.198 0.000 1.137 1762 M CB -0.660 31.730 32.600 -0.350 0.000 1.378 1762 M HN 0.268 nan 8.290 nan 0.000 0.426 1763 E N 0.610 120.724 120.200 -0.143 0.000 2.118 1763 E HA -0.211 4.139 4.350 0.000 0.000 0.195 1763 E C 2.031 178.562 176.600 -0.115 0.000 0.992 1763 E CA 1.214 57.552 56.400 -0.103 0.000 0.804 1763 E CB 0.117 29.765 29.700 -0.086 0.000 0.741 1763 E HN 0.442 nan 8.360 nan 0.000 0.458 1764 R N -0.185 120.231 120.500 -0.141 0.000 2.081 1764 R HA -0.093 4.248 4.340 0.000 0.000 0.235 1764 R C 2.408 178.591 176.300 -0.194 0.000 1.131 1764 R CA 1.513 57.529 56.100 -0.141 0.000 0.960 1764 R CB -0.036 30.180 30.300 -0.140 0.000 0.856 1764 R HN 0.135 nan 8.270 nan 0.000 0.436 1765 V N -0.422 119.308 119.914 -0.306 0.000 2.599 1765 V HA -0.015 4.106 4.120 0.000 0.000 0.245 1765 V C 0.295 175.956 176.094 -0.722 0.000 1.046 1765 V CA 1.072 63.035 62.300 -0.562 0.000 1.065 1765 V CB 0.012 31.340 31.823 -0.825 0.000 0.703 1765 V HN 0.097 nan 8.190 nan 0.000 0.464 1766 F N 1.261 121.049 119.950 -0.270 0.000 2.531 1766 F HA 0.409 4.937 4.527 0.001 0.000 0.333 1766 F C -1.472 173.987 175.800 -0.568 0.000 1.292 1766 F CA -2.522 55.130 58.000 -0.579 0.000 1.184 1766 F CB 0.634 39.139 39.000 -0.825 0.000 1.426 1766 F HN 0.045 nan 8.300 nan 0.000 0.559 1767 P HA -0.170 nan 4.420 nan 0.000 0.221 1767 P C 1.293 178.604 177.300 0.018 0.000 1.145 1767 P CA 1.473 64.546 63.100 -0.044 0.000 0.795 1767 P CB -0.021 31.703 31.700 0.040 0.000 0.775 1768 W N -1.768 119.638 121.300 0.176 0.000 3.003 1768 W HA 0.255 4.915 4.660 0.000 0.000 0.257 1768 W C 0.102 176.736 176.519 0.192 0.000 1.308 1768 W CA -0.606 56.833 57.345 0.157 0.000 1.529 1768 W CB -1.181 28.371 29.460 0.152 0.000 1.115 1768 W HN -0.211 nan 8.180 nan 0.000 0.659 1769 F N 2.817 122.458 119.950 -0.514 0.000 2.399 1769 F HA 0.470 4.997 4.527 0.001 0.000 0.334 1769 F C 0.173 175.863 175.800 -0.185 0.000 1.097 1769 F CA -0.948 56.802 58.000 -0.417 0.000 1.076 1769 F CB 1.758 40.230 39.000 -0.880 0.000 1.162 1769 F HN -0.264 nan 8.300 nan 0.000 0.495 1770 S N 4.852 120.091 115.700 -0.769 0.000 2.566 1770 S HA 0.394 4.864 4.470 0.000 0.000 0.324 1770 S C 0.331 174.658 174.600 -0.455 0.000 1.081 1770 S CA -0.741 57.197 58.200 -0.436 0.000 1.105 1770 S CB 0.926 63.960 63.200 -0.277 0.000 0.981 1770 S HN 0.557 nan 8.310 nan 0.000 0.464 1771 V N 6.577 126.462 119.914 -0.049 0.000 2.591 1771 V HA -0.058 4.062 4.120 0.000 0.000 0.249 1771 V C 2.256 178.561 176.094 0.352 0.000 1.053 1771 V CA 1.441 63.874 62.300 0.222 0.000 1.068 1771 V CB -0.486 31.485 31.823 0.246 0.000 0.689 1771 V HN 0.795 nan 8.190 nan 0.000 0.462 1772 K N 0.369 120.878 120.400 0.182 0.000 2.281 1772 K HA -0.205 4.116 4.320 0.000 0.000 0.203 1772 K C 2.092 178.805 176.600 0.189 0.000 1.046 1772 K CA 1.134 57.503 56.287 0.137 0.000 0.938 1772 K CB -0.142 32.351 32.500 -0.012 0.000 0.737 1772 K HN 0.341 nan 8.250 nan 0.000 0.458 1773 K N 1.223 121.682 120.400 0.098 0.000 2.365 1773 K HA 0.020 4.340 4.320 0.000 0.000 0.197 1773 K C 0.389 177.039 176.600 0.083 0.000 1.042 1773 K CA -0.024 56.289 56.287 0.043 0.000 0.987 1773 K CB 0.236 32.688 32.500 -0.081 0.000 0.779 1773 K HN -0.048 nan 8.250 nan 0.000 0.484 1774 S N 0.971 116.768 115.700 0.162 0.000 2.599 1774 S HA -0.065 4.405 4.470 0.000 0.000 0.303 1774 S C 0.911 175.501 174.600 -0.017 0.000 1.267 1774 S CA 0.083 58.328 58.200 0.074 0.000 1.055 1774 S CB 0.474 63.662 63.200 -0.020 0.000 0.790 1774 S HN 0.315 nan 8.310 nan 0.000 0.500 1775 R N 2.844 123.211 120.500 -0.221 0.000 2.235 1775 R HA -0.017 4.323 4.340 0.000 0.000 0.213 1775 R C 0.527 176.521 176.300 -0.510 0.000 1.059 1775 R CA 1.085 56.944 56.100 -0.402 0.000 0.997 1775 R CB -0.125 29.797 30.300 -0.629 0.000 0.884 1775 R HN 0.681 nan 8.270 nan 0.000 0.462 1776 F N -1.518 118.367 119.950 -0.108 0.000 2.664 1776 F HA 0.135 4.662 4.527 0.001 0.000 0.301 1776 F C 0.489 176.169 175.800 -0.200 0.000 1.126 1776 F CA -0.353 57.544 58.000 -0.173 0.000 1.373 1776 F CB -0.188 38.660 39.000 -0.253 0.000 1.042 1776 F HN -0.038 nan 8.300 nan 0.000 0.535 1777 W N 0.714 122.082 121.300 0.113 0.000 2.225 1777 W HA 0.325 4.985 4.660 0.000 0.000 0.377 1777 W C 1.000 177.555 176.519 0.059 0.000 1.418 1777 W CA -0.940 56.460 57.345 0.092 0.000 1.562 1777 W CB 0.377 29.878 29.460 0.069 0.000 1.297 1777 W HN -0.212 nan 8.180 nan 0.000 0.686 1778 E N 0.000 120.448 120.200 0.413 0.000 2.725 1778 E HA 0.000 4.350 4.350 0.000 0.000 0.291 1778 E CA 0.000 56.529 56.400 0.215 0.000 0.976 1778 E CB 0.000 29.798 29.700 0.164 0.000 0.812 1778 E HN 0.000 nan 8.360 nan 0.000 0.440