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_A 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 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 0.000 174.556 174.600 -0.073 0.000 1.055 1565 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 1565 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 1566 G N 0.724 109.453 108.800 -0.117 0.000 2.342 1566 G HA2 0.550 4.461 3.960 -0.081 0.000 0.297 1566 G HA3 0.550 4.461 3.960 -0.081 0.000 0.297 1566 G C -1.440 173.217 174.900 -0.405 0.000 1.313 1566 G CA -0.074 44.876 45.100 -0.250 0.000 0.830 1566 G HN 0.383 nan 8.290 nan 0.000 0.506 1567 N N -2.451 115.708 118.700 -0.903 0.000 3.526 1567 N HA 0.722 5.414 4.740 -0.081 0.000 0.328 1567 N C -1.787 172.919 175.510 -1.341 0.000 1.601 1567 N CA -0.834 51.739 53.050 -0.794 0.000 0.834 1567 N CB 1.313 39.639 38.487 -0.269 0.000 1.983 1567 N HN 0.366 nan 8.380 nan 0.000 0.579 1568 F N 0.442 120.138 119.950 -0.422 0.000 2.546 1568 F HA 0.471 4.949 4.527 -0.081 0.000 0.320 1568 F C 0.186 176.088 175.800 0.169 0.000 1.076 1568 F CA -0.941 56.962 58.000 -0.162 0.000 0.928 1568 F CB 1.320 40.292 39.000 -0.048 0.000 1.189 1568 F HN 0.349 nan 8.300 nan 0.000 0.465 1569 C N 6.111 125.705 119.300 0.491 0.000 2.633 1569 C HA 0.136 4.548 4.460 -0.081 0.000 0.415 1569 C C -0.588 174.589 174.990 0.312 0.000 1.393 1569 C CA -1.286 57.981 59.018 0.414 0.000 1.700 1569 C CB 0.095 28.056 27.740 0.369 0.000 2.541 1569 C HN 0.667 nan 8.230 nan 0.000 0.603 1570 P HA -0.107 nan 4.420 nan 0.000 0.225 1570 P C 1.154 178.548 177.300 0.156 0.000 1.148 1570 P CA 1.394 64.604 63.100 0.183 0.000 0.779 1570 P CB 0.218 32.012 31.700 0.157 0.000 0.780 1571 L N -0.148 121.183 121.223 0.180 0.000 2.262 1571 L HA 0.028 4.319 4.340 -0.081 0.000 0.197 1571 L C 2.876 179.828 176.870 0.138 0.000 1.073 1571 L CA 1.340 56.271 54.840 0.151 0.000 0.800 1571 L CB -0.815 41.342 42.059 0.163 0.000 0.987 1571 L HN 0.062 nan 8.230 nan 0.000 0.470 1572 C N -2.790 116.616 119.300 0.176 0.000 2.780 1572 C HA 0.287 4.699 4.460 -0.081 0.000 0.267 1572 C C 1.232 176.309 174.990 0.145 0.000 1.266 1572 C CA -0.099 59.000 59.018 0.135 0.000 1.709 1572 C CB -0.096 27.710 27.740 0.110 0.000 1.975 1572 C HN 0.724 nan 8.230 nan 0.000 0.582 1573 D N 0.382 120.902 120.400 0.199 0.000 3.041 1573 D HA -0.163 4.428 4.640 -0.081 0.000 0.220 1573 D C -0.097 176.398 176.300 0.326 0.000 1.157 1573 D CA 0.960 55.087 54.000 0.212 0.000 0.876 1573 D CB -1.328 39.510 40.800 0.062 0.000 1.107 1573 D HN 0.707 nan 8.370 nan 0.000 0.422 1574 K N 0.367 120.968 120.400 0.335 0.000 2.270 1574 K HA 0.404 4.675 4.320 -0.081 0.000 0.276 1574 K C 0.924 177.711 176.600 0.311 0.000 1.023 1574 K CA -0.146 56.326 56.287 0.309 0.000 0.955 1574 K CB 0.842 33.491 32.500 0.248 0.000 0.975 1574 K HN 0.402 nan 8.250 nan 0.000 0.471 1575 C N 1.643 121.016 119.300 0.121 0.000 2.520 1575 C HA 0.621 5.033 4.460 -0.081 0.000 0.376 1575 C C -0.350 174.548 174.990 -0.154 0.000 1.268 1575 C CA -0.909 57.900 59.018 -0.348 0.000 2.414 1575 C CB -0.949 26.476 27.740 -0.524 0.000 2.521 1575 C HN 0.857 nan 8.230 nan 0.000 0.618 1576 Y N -1.605 118.523 120.300 -0.287 0.000 2.581 1576 Y HA 0.657 5.159 4.550 -0.079 0.000 0.337 1576 Y C -1.071 174.664 175.900 -0.273 0.000 1.108 1576 Y CA -1.127 56.826 58.100 -0.245 0.000 1.033 1576 Y CB 0.776 39.078 38.460 -0.262 0.000 1.318 1576 Y HN 0.579 nan 8.280 nan 0.000 0.459 1577 D N 2.133 122.517 120.400 -0.026 0.000 2.177 1577 D HA 0.120 4.712 4.640 -0.081 0.000 0.247 1577 D C -0.002 176.239 176.300 -0.098 0.000 1.063 1577 D CA -0.221 53.726 54.000 -0.088 0.000 0.867 1577 D CB 1.783 42.516 40.800 -0.112 0.000 1.168 1577 D HN 0.700 nan 8.370 nan 0.000 0.445 1578 D N 0.721 121.085 120.400 -0.061 0.000 2.221 1578 D HA -0.163 4.429 4.640 -0.081 0.000 0.204 1578 D C 0.904 177.060 176.300 -0.240 0.000 0.982 1578 D CA 1.191 55.139 54.000 -0.087 0.000 0.857 1578 D CB 0.070 40.894 40.800 0.039 0.000 0.934 1578 D HN 0.603 nan 8.370 nan 0.000 0.475 1579 D N -0.704 119.586 120.400 -0.183 0.000 2.368 1579 D HA -0.011 4.581 4.640 -0.081 0.000 0.218 1579 D C -0.189 175.985 176.300 -0.210 0.000 1.112 1579 D CA -0.401 53.529 54.000 -0.116 0.000 0.834 1579 D CB 0.104 40.912 40.800 0.013 0.000 0.953 1579 D HN -0.153 nan 8.370 nan 0.000 0.505 1580 D N 0.113 120.267 120.400 -0.409 0.000 2.359 1580 D HA 0.071 4.663 4.640 -0.081 0.000 0.230 1580 D C -0.800 175.150 176.300 -0.585 0.000 1.118 1580 D CA -0.652 53.147 54.000 -0.336 0.000 0.844 1580 D CB 0.401 41.055 40.800 -0.244 0.000 1.059 1580 D HN 0.144 nan 8.370 nan 0.000 0.493 1581 Y N 1.844 122.037 120.300 -0.179 0.000 2.658 1581 Y HA 0.220 4.720 4.550 -0.083 0.000 0.276 1581 Y C 0.480 176.301 175.900 -0.131 0.000 1.167 1581 Y CA -0.339 57.647 58.100 -0.189 0.000 1.230 1581 Y CB 0.665 39.045 38.460 -0.132 0.000 1.144 1581 Y HN 0.344 nan 8.280 nan 0.000 0.529 1582 E N 1.105 121.273 120.200 -0.053 0.000 2.462 1582 E HA 0.224 4.525 4.350 -0.081 0.000 0.255 1582 E C -0.194 176.359 176.600 -0.079 0.000 1.311 1582 E CA -0.124 56.254 56.400 -0.037 0.000 1.629 1582 E CB 0.003 29.686 29.700 -0.028 0.000 1.510 1582 E HN 0.324 nan 8.360 nan 0.000 0.438 1583 S N -0.830 114.803 115.700 -0.111 0.000 2.625 1583 S HA 0.526 4.948 4.470 -0.081 0.000 0.271 1583 S C -0.572 173.928 174.600 -0.166 0.000 1.161 1583 S CA -1.071 57.046 58.200 -0.139 0.000 0.820 1583 S CB 2.013 65.101 63.200 -0.186 0.000 1.137 1583 S HN 0.009 nan 8.310 nan 0.000 0.470 1584 K N 1.104 121.355 120.400 -0.248 0.000 2.414 1584 K HA 0.566 4.838 4.320 -0.081 0.000 0.251 1584 K C -1.074 175.314 176.600 -0.354 0.000 1.037 1584 K CA -0.095 55.857 56.287 -0.558 0.000 0.980 1584 K CB 0.965 32.921 32.500 -0.907 0.000 1.280 1584 K HN 0.633 nan 8.250 nan 0.000 0.451 1585 M N 2.109 121.662 119.600 -0.077 0.000 2.618 1585 M HA 0.486 4.918 4.480 -0.081 0.000 0.281 1585 M C -1.282 175.159 176.300 0.235 0.000 1.267 1585 M CA -1.128 54.175 55.300 0.005 0.000 0.845 1585 M CB 2.216 34.733 32.600 -0.138 0.000 1.732 1585 M HN 0.247 nan 8.290 nan 0.000 0.461 1586 M N 1.236 120.802 119.600 -0.057 0.000 2.465 1586 M HA 0.442 4.873 4.480 -0.081 0.000 0.316 1586 M C -0.757 175.234 176.300 -0.516 0.000 1.121 1586 M CA -0.262 54.801 55.300 -0.395 0.000 0.934 1586 M CB 2.041 33.912 32.600 -1.214 0.000 1.692 1586 M HN 0.524 nan 8.290 nan 0.000 0.444 1587 Q N 1.324 120.640 119.800 -0.807 0.000 2.314 1587 Q HA 0.425 4.717 4.340 -0.081 0.000 0.259 1587 Q C -1.048 174.753 176.000 -0.331 0.000 0.951 1587 Q CA -0.570 54.589 55.803 -1.074 0.000 0.909 1587 Q CB 1.515 29.065 28.738 -1.979 0.000 1.236 1587 Q HN 0.948 nan 8.270 nan 0.000 0.444 1588 C N 3.918 123.136 119.300 -0.137 0.000 2.633 1588 C HA 0.286 4.697 4.460 -0.081 0.000 0.415 1588 C C 1.791 176.680 174.990 -0.168 0.000 1.393 1588 C CA 0.364 59.314 59.018 -0.114 0.000 1.700 1588 C CB -0.607 27.054 27.740 -0.132 0.000 2.541 1588 C HN 1.056 nan 8.230 nan 0.000 0.603 1589 G N 4.406 113.117 108.800 -0.148 0.000 2.598 1589 G HA2 -0.090 3.822 3.960 -0.081 0.000 0.215 1589 G HA3 -0.090 3.822 3.960 -0.081 0.000 0.215 1589 G C 1.543 176.388 174.900 -0.092 0.000 1.131 1589 G CA 0.443 45.474 45.100 -0.116 0.000 0.785 1589 G HN 0.867 nan 8.290 nan 0.000 0.539 1590 K N -0.301 120.042 120.400 -0.095 0.000 2.214 1590 K HA 0.064 4.336 4.320 -0.081 0.000 0.201 1590 K C 2.293 178.864 176.600 -0.049 0.000 1.049 1590 K CA 1.065 57.313 56.287 -0.066 0.000 0.978 1590 K CB 0.058 32.520 32.500 -0.064 0.000 0.842 1590 K HN 0.437 nan 8.250 nan 0.000 0.474 1591 C N -0.042 119.227 119.300 -0.052 0.000 3.038 1591 C HA 0.293 4.704 4.460 -0.081 0.000 0.279 1591 C C 0.156 175.132 174.990 -0.023 0.000 1.276 1591 C CA -0.508 58.496 59.018 -0.023 0.000 1.697 1591 C CB -0.140 27.598 27.740 -0.003 0.000 2.032 1591 C HN 0.429 nan 8.230 nan 0.000 0.636 1592 D N 0.139 120.496 120.400 -0.072 0.000 2.978 1592 D HA -0.125 4.467 4.640 -0.081 0.000 0.205 1592 D C -0.024 176.205 176.300 -0.119 0.000 1.093 1592 D CA 1.164 55.098 54.000 -0.110 0.000 1.006 1592 D CB -0.847 39.933 40.800 -0.033 0.000 1.116 1592 D HN 0.592 nan 8.370 nan 0.000 0.419 1593 R N -0.505 119.969 120.500 -0.043 0.000 2.582 1593 R HA 0.328 4.620 4.340 -0.081 0.000 0.271 1593 R C 0.302 176.555 176.300 -0.079 0.000 1.078 1593 R CA 0.022 56.172 56.100 0.083 0.000 1.127 1593 R CB 0.279 30.673 30.300 0.156 0.000 1.038 1593 R HN 0.026 nan 8.270 nan 0.000 0.500 1594 W N 0.770 122.030 121.300 -0.067 0.000 2.417 1594 W HA 0.397 5.008 4.660 -0.082 0.000 0.317 1594 W C -0.322 176.032 176.519 -0.274 0.000 1.121 1594 W CA -0.412 56.716 57.345 -0.361 0.000 1.208 1594 W CB 1.302 30.196 29.460 -0.944 0.000 1.253 1594 W HN 0.065 nan 8.180 nan 0.000 0.533 1595 V N 2.983 122.880 119.914 -0.030 0.000 2.588 1595 V HA 0.220 4.292 4.120 -0.081 0.000 0.304 1595 V C -0.307 175.702 176.094 -0.141 0.000 1.042 1595 V CA -1.298 60.983 62.300 -0.032 0.000 0.877 1595 V CB 1.156 33.049 31.823 0.117 0.000 0.996 1595 V HN 0.452 nan 8.190 nan 0.000 0.425 1596 H N 1.488 120.559 119.070 0.003 0.000 2.897 1596 H HA 0.068 4.574 4.556 -0.082 0.000 0.347 1596 H C 1.483 176.767 175.328 -0.074 0.000 1.068 1596 H CA 1.047 57.062 56.048 -0.054 0.000 1.426 1596 H CB 0.910 30.655 29.762 -0.029 0.000 1.410 1596 H HN 0.731 nan 8.280 nan 0.000 0.597 1597 S N 2.121 117.811 115.700 -0.017 0.000 2.370 1597 S HA -0.226 4.196 4.470 -0.081 0.000 0.226 1597 S C 1.953 176.570 174.600 0.029 0.000 1.033 1597 S CA 1.767 59.942 58.200 -0.041 0.000 1.011 1597 S CB -0.116 62.961 63.200 -0.205 0.000 0.852 1597 S HN 0.767 nan 8.310 nan 0.000 0.457 1598 K N -0.124 120.291 120.400 0.026 0.000 2.209 1598 K HA -0.031 4.240 4.320 -0.081 0.000 0.204 1598 K C 1.937 178.581 176.600 0.073 0.000 1.048 1598 K CA 1.596 57.901 56.287 0.030 0.000 0.940 1598 K CB -0.810 31.678 32.500 -0.019 0.000 0.729 1598 K HN 0.404 nan 8.250 nan 0.000 0.451 1599 C N 1.892 121.263 119.300 0.118 0.000 2.522 1599 C HA 0.139 4.551 4.460 -0.081 0.000 0.271 1599 C C 1.284 176.374 174.990 0.167 0.000 1.425 1599 C CA 0.057 59.160 59.018 0.143 0.000 1.751 1599 C CB -0.834 27.023 27.740 0.195 0.000 1.775 1599 C HN 0.455 nan 8.230 nan 0.000 0.557 1600 E N 0.597 120.904 120.200 0.179 0.000 2.548 1600 E HA 0.077 4.378 4.350 -0.081 0.000 0.206 1600 E C -0.054 176.680 176.600 0.224 0.000 1.005 1600 E CA -0.017 56.542 56.400 0.265 0.000 0.951 1600 E CB -0.201 29.717 29.700 0.365 0.000 1.035 1600 E HN 0.534 nan 8.360 nan 0.000 0.470 1601 N N 0.797 119.586 118.700 0.148 0.000 2.735 1601 N HA -0.206 4.485 4.740 -0.081 0.000 0.248 1601 N C -0.393 175.189 175.510 0.120 0.000 1.083 1601 N CA 0.618 53.735 53.050 0.112 0.000 0.703 1601 N CB -1.677 36.870 38.487 0.101 0.000 1.005 1601 N HN 0.251 nan 8.380 nan 0.000 0.550 1602 L N 0.939 122.240 121.223 0.130 0.000 2.289 1602 L HA 0.287 4.579 4.340 -0.081 0.000 0.285 1602 L C 1.336 178.255 176.870 0.081 0.000 1.049 1602 L CA -0.532 54.388 54.840 0.132 0.000 0.804 1602 L CB 1.409 43.571 42.059 0.172 0.000 1.195 1602 L HN 0.167 nan 8.230 nan 0.000 0.428 1603 S N 0.693 116.437 115.700 0.074 0.000 2.617 1603 S HA 0.085 4.507 4.470 -0.081 0.000 0.259 1603 S C 0.682 175.306 174.600 0.040 0.000 1.301 1603 S CA -0.680 57.550 58.200 0.050 0.000 0.984 1603 S CB 1.013 64.246 63.200 0.056 0.000 0.954 1603 S HN 0.632 nan 8.310 nan 0.000 0.572 1604 D N 0.671 121.086 120.400 0.026 0.000 2.144 1604 D HA -0.105 4.487 4.640 -0.081 0.000 0.199 1604 D C 1.823 178.086 176.300 -0.063 0.000 0.984 1604 D CA 1.328 55.337 54.000 0.015 0.000 0.834 1604 D CB -0.067 40.754 40.800 0.034 0.000 0.955 1604 D HN 0.696 nan 8.370 nan 0.000 0.465 1605 E N 0.477 120.633 120.200 -0.073 0.000 2.051 1605 E HA -0.141 4.160 4.350 -0.081 0.000 0.192 1605 E C 2.270 178.687 176.600 -0.306 0.000 0.991 1605 E CA 0.791 57.030 56.400 -0.269 0.000 0.799 1605 E CB -0.098 29.617 29.700 0.025 0.000 0.748 1605 E HN 0.303 nan 8.360 nan 0.000 0.449 1606 M N -0.201 119.351 119.600 -0.079 0.000 2.229 1606 M HA -0.170 4.262 4.480 -0.081 0.000 0.264 1606 M C 2.273 178.553 176.300 -0.033 0.000 1.063 1606 M CA 1.205 56.496 55.300 -0.015 0.000 1.114 1606 M CB -0.309 32.339 32.600 0.079 0.000 1.387 1606 M HN 0.157 nan 8.290 nan 0.000 0.420 1607 Y N 1.621 121.829 120.300 -0.154 0.000 2.181 1607 Y HA -0.215 4.282 4.550 -0.088 0.000 0.288 1607 Y C 2.281 178.038 175.900 -0.238 0.000 1.146 1607 Y CA 1.607 59.609 58.100 -0.164 0.000 1.164 1607 Y CB -0.093 38.282 38.460 -0.141 0.000 0.982 1607 Y HN 0.161 nan 8.280 nan 0.000 0.515 1608 E N 0.406 120.358 120.200 -0.413 0.000 2.051 1608 E HA -0.197 4.105 4.350 -0.081 0.000 0.192 1608 E C 2.376 178.652 176.600 -0.539 0.000 0.991 1608 E CA 1.712 57.705 56.400 -0.678 0.000 0.799 1608 E CB -0.435 28.405 29.700 -1.433 0.000 0.748 1608 E HN 0.596 nan 8.360 nan 0.000 0.449 1609 I N 0.834 121.156 120.570 -0.413 0.000 2.286 1609 I HA -0.251 3.870 4.170 -0.081 0.000 0.248 1609 I C 2.510 178.577 176.117 -0.083 0.000 1.115 1609 I CA 0.483 61.720 61.300 -0.106 0.000 1.392 1609 I CB -0.209 37.812 38.000 0.035 0.000 1.065 1609 I HN 0.075 nan 8.210 nan 0.000 0.418 1610 L N 0.494 121.638 121.223 -0.132 0.000 2.046 1610 L HA -0.164 4.127 4.340 -0.081 0.000 0.208 1610 L C 2.511 179.272 176.870 -0.180 0.000 1.077 1610 L CA 1.837 56.614 54.840 -0.105 0.000 0.747 1610 L CB -0.644 41.335 42.059 -0.134 0.000 0.896 1610 L HN 0.054 nan 8.230 nan 0.000 0.432 1611 S N 0.190 115.699 115.700 -0.318 0.000 2.442 1611 S HA -0.089 4.333 4.470 -0.081 0.000 0.236 1611 S C 1.422 175.939 174.600 -0.138 0.000 1.007 1611 S CA 1.142 59.169 58.200 -0.289 0.000 0.965 1611 S CB -0.462 62.502 63.200 -0.393 0.000 0.773 1611 S HN 0.561 nan 8.310 nan 0.000 0.504 1612 N N 0.677 119.324 118.700 -0.089 0.000 2.236 1612 N HA 0.260 4.952 4.740 -0.081 0.000 0.196 1612 N C 0.047 175.556 175.510 -0.002 0.000 1.114 1612 N CA 0.034 53.073 53.050 -0.018 0.000 0.859 1612 N CB 0.141 38.652 38.487 0.041 0.000 0.982 1612 N HN 0.364 nan 8.380 nan 0.000 0.493 1613 L N 2.187 123.406 121.223 -0.006 0.000 2.472 1613 L HA 0.208 4.500 4.340 -0.081 0.000 0.260 1613 L C -1.495 175.379 176.870 0.007 0.000 1.209 1613 L CA -1.268 53.581 54.840 0.015 0.000 0.817 1613 L CB -0.070 42.012 42.059 0.039 0.000 1.106 1613 L HN -0.060 nan 8.230 nan 0.000 0.479 1614 P HA 0.019 nan 4.420 nan 0.000 0.269 1614 P C -0.171 177.133 177.300 0.006 0.000 1.215 1614 P CA -0.160 62.944 63.100 0.007 0.000 0.780 1614 P CB 0.604 32.310 31.700 0.010 0.000 0.898 1615 E N 0.763 120.963 120.200 -0.001 0.000 2.209 1615 E HA -0.152 4.150 4.350 -0.081 0.000 0.196 1615 E C 1.777 178.377 176.600 -0.001 0.000 0.993 1615 E CA 1.599 57.996 56.400 -0.005 0.000 0.819 1615 E CB -0.228 29.468 29.700 -0.007 0.000 0.745 1615 E HN 0.555 nan 8.360 nan 0.000 0.477 1616 S N 0.186 115.888 115.700 0.004 0.000 2.515 1616 S HA -0.025 4.397 4.470 -0.081 0.000 0.231 1616 S C 0.977 175.586 174.600 0.015 0.000 0.987 1616 S CA 0.066 58.270 58.200 0.006 0.000 0.936 1616 S CB 0.093 63.296 63.200 0.006 0.000 0.766 1616 S HN -0.061 nan 8.310 nan 0.000 0.528 1617 V N 2.607 122.537 119.914 0.026 0.000 2.304 1617 V HA 0.671 4.743 4.120 -0.081 0.000 0.262 1617 V C 0.537 176.665 176.094 0.057 0.000 1.061 1617 V CA -0.585 61.747 62.300 0.054 0.000 0.872 1617 V CB -0.107 31.762 31.823 0.076 0.000 1.077 1617 V HN 0.560 nan 8.190 nan 0.000 0.480 1618 A N 4.733 127.581 122.820 0.046 0.000 2.316 1618 A HA 0.622 4.894 4.320 -0.081 0.000 0.284 1618 A C -0.696 176.911 177.584 0.038 0.000 1.115 1618 A CA -0.366 51.682 52.037 0.018 0.000 0.812 1618 A CB 0.413 19.402 19.000 -0.018 0.000 1.064 1618 A HN 0.788 nan 8.150 nan 0.000 0.489 1619 Y N 1.772 121.966 120.300 -0.175 0.000 2.309 1619 Y HA 0.489 4.993 4.550 -0.078 0.000 0.327 1619 Y C 0.430 176.195 175.900 -0.226 0.000 1.172 1619 Y CA 0.301 58.160 58.100 -0.403 0.000 1.280 1619 Y CB 1.032 39.150 38.460 -0.569 0.000 1.234 1619 Y HN 0.744 nan 8.280 nan 0.000 0.512 1620 T N 4.295 118.210 114.554 -1.064 0.000 2.921 1620 T HA 0.504 4.805 4.350 -0.081 0.000 0.297 1620 T C -0.088 174.085 174.700 -0.878 0.000 1.013 1620 T CA -0.808 60.880 62.100 -0.687 0.000 0.990 1620 T CB -0.314 68.437 68.868 -0.196 0.000 1.023 1620 T HN 1.032 nan 8.240 nan 0.000 0.447 1621 C N 2.655 121.591 119.300 -0.607 0.000 2.633 1621 C HA 0.551 4.963 4.460 -0.081 0.000 0.345 1621 C C 2.401 177.387 174.990 -0.007 0.000 1.384 1621 C CA 0.025 58.915 59.018 -0.213 0.000 2.418 1621 C CB -0.634 27.103 27.740 -0.006 0.000 2.425 1621 C HN 1.084 nan 8.230 nan 0.000 0.705 1622 V N 0.261 120.247 119.914 0.119 0.000 2.469 1622 V HA -0.204 3.868 4.120 -0.081 0.000 0.251 1622 V C 1.945 178.111 176.094 0.120 0.000 1.064 1622 V CA 2.451 64.845 62.300 0.158 0.000 1.066 1622 V CB -1.577 30.343 31.823 0.161 0.000 0.667 1622 V HN 0.925 nan 8.190 nan 0.000 0.461 1623 N N -0.398 118.348 118.700 0.077 0.000 2.270 1623 N HA -0.047 4.645 4.740 -0.081 0.000 0.181 1623 N C 1.438 176.966 175.510 0.029 0.000 1.016 1623 N CA 1.504 54.588 53.050 0.057 0.000 0.870 1623 N CB -0.239 38.278 38.487 0.050 0.000 0.979 1623 N HN 0.517 nan 8.380 nan 0.000 0.431 1624 C N 0.111 119.408 119.300 -0.005 0.000 2.791 1624 C HA 0.172 4.584 4.460 -0.081 0.000 0.270 1624 C C 0.601 175.556 174.990 -0.059 0.000 1.257 1624 C CA -0.322 58.675 59.018 -0.035 0.000 1.699 1624 C CB -0.931 26.771 27.740 -0.062 0.000 1.904 1624 C HN 0.242 nan 8.230 nan 0.000 0.603 1625 T N 2.186 116.704 114.554 -0.061 0.000 2.737 1625 T HA 0.090 4.392 4.350 -0.081 0.000 0.296 1625 T C 0.917 175.486 174.700 -0.219 0.000 0.922 1625 T CA 0.375 62.381 62.100 -0.156 0.000 1.079 1625 T CB 0.759 69.517 68.868 -0.183 0.000 0.892 1625 T HN 0.349 nan 8.240 nan 0.000 0.514 1626 E N 2.604 122.687 120.200 -0.194 0.000 2.276 1626 E HA 0.091 4.393 4.350 -0.081 0.000 0.193 1626 E C 0.605 177.087 176.600 -0.196 0.000 0.983 1626 E CA 0.565 56.884 56.400 -0.135 0.000 0.861 1626 E CB 0.466 30.125 29.700 -0.069 0.000 0.817 1626 E HN 0.457 nan 8.360 nan 0.000 0.485 1627 R N 1.185 121.514 120.500 -0.285 0.000 2.393 1627 R HA 0.319 4.610 4.340 -0.081 0.000 0.315 1627 R C -0.424 175.647 176.300 -0.381 0.000 0.952 1627 R CA -0.384 55.579 56.100 -0.229 0.000 0.842 1627 R CB 1.354 31.581 30.300 -0.121 0.000 1.163 1627 R HN 0.108 nan 8.270 nan 0.000 0.450 1628 H N 2.717 121.759 119.070 -0.047 0.000 2.457 1628 H HA 0.304 4.811 4.556 -0.081 0.000 0.335 1628 H C -1.804 173.482 175.328 -0.070 0.000 1.115 1628 H CA -1.875 54.133 56.048 -0.066 0.000 1.219 1628 H CB 1.430 31.163 29.762 -0.049 0.000 1.471 1628 H HN 0.332 nan 8.280 nan 0.000 0.491 1629 P HA 0.190 nan 4.420 nan 0.000 0.271 1629 P C -0.415 176.772 177.300 -0.189 0.000 1.218 1629 P CA -0.558 62.496 63.100 -0.077 0.000 0.780 1629 P CB 0.582 32.210 31.700 -0.120 0.000 0.901 1630 A N 1.422 124.067 122.820 -0.292 0.000 2.520 1630 A HA -0.033 4.239 4.320 -0.081 0.000 0.235 1630 A C 1.559 178.946 177.584 -0.329 0.000 1.065 1630 A CA -0.027 51.807 52.037 -0.339 0.000 0.764 1630 A CB -0.141 18.609 19.000 -0.417 0.000 1.002 1630 A HN 0.781 nan 8.150 nan 0.000 0.502 1631 E N 1.472 121.580 120.200 -0.155 0.000 2.130 1631 E HA -0.206 4.096 4.350 -0.081 0.000 0.196 1631 E C 1.604 178.191 176.600 -0.021 0.000 0.998 1631 E CA 1.993 58.351 56.400 -0.069 0.000 0.806 1631 E CB -0.181 29.517 29.700 -0.002 0.000 0.738 1631 E HN 0.949 nan 8.360 nan 0.000 0.459 1632 W N 0.580 121.873 121.300 -0.011 0.000 2.402 1632 W HA -0.089 4.521 4.660 -0.084 0.000 0.286 1632 W C 1.519 178.063 176.519 0.041 0.000 1.221 1632 W CA 0.367 57.728 57.345 0.027 0.000 1.257 1632 W CB -0.682 28.823 29.460 0.074 0.000 1.120 1632 W HN -0.016 nan 8.180 nan 0.000 0.551 1633 R N 0.811 120.840 120.500 -0.784 0.000 2.092 1633 R HA -0.041 4.251 4.340 -0.081 0.000 0.231 1633 R C 2.544 178.688 176.300 -0.260 0.000 1.119 1633 R CA 1.603 57.268 56.100 -0.724 0.000 0.970 1633 R CB -0.510 29.248 30.300 -0.904 0.000 0.864 1633 R HN 0.259 nan 8.270 nan 0.000 0.440 1634 L N -0.075 121.030 121.223 -0.198 0.000 2.027 1634 L HA -0.103 4.188 4.340 -0.081 0.000 0.206 1634 L C 2.681 179.533 176.870 -0.030 0.000 1.074 1634 L CA 1.200 55.983 54.840 -0.094 0.000 0.745 1634 L CB -0.609 41.402 42.059 -0.080 0.000 0.898 1634 L HN 0.214 nan 8.230 nan 0.000 0.433 1635 A N 0.041 122.864 122.820 0.004 0.000 1.933 1635 A HA -0.219 4.053 4.320 -0.081 0.000 0.218 1635 A C 2.209 179.833 177.584 0.066 0.000 1.175 1635 A CA 1.645 53.709 52.037 0.045 0.000 0.628 1635 A CB -0.638 18.410 19.000 0.079 0.000 0.814 1635 A HN 0.325 nan 8.150 nan 0.000 0.444 1636 L N -0.187 121.094 121.223 0.097 0.000 2.027 1636 L HA -0.119 4.172 4.340 -0.081 0.000 0.206 1636 L C 2.289 179.204 176.870 0.074 0.000 1.074 1636 L CA 2.522 57.434 54.840 0.119 0.000 0.745 1636 L CB -0.616 41.568 42.059 0.209 0.000 0.898 1636 L HN 0.476 nan 8.230 nan 0.000 0.433 1637 E N 0.235 120.456 120.200 0.036 0.000 2.051 1637 E HA -0.255 4.047 4.350 -0.081 0.000 0.192 1637 E C 2.123 178.740 176.600 0.027 0.000 0.991 1637 E CA 1.602 58.016 56.400 0.023 0.000 0.799 1637 E CB 0.002 29.697 29.700 -0.008 0.000 0.748 1637 E HN 0.580 nan 8.360 nan 0.000 0.449 1638 K N 0.295 120.707 120.400 0.021 0.000 2.057 1638 K HA -0.164 4.108 4.320 -0.081 0.000 0.206 1638 K C 2.183 178.799 176.600 0.027 0.000 1.050 1638 K CA 1.280 57.578 56.287 0.019 0.000 0.935 1638 K CB -0.141 32.366 32.500 0.011 0.000 0.715 1638 K HN -0.032 nan 8.250 nan 0.000 0.439 1639 E N 1.609 121.834 120.200 0.041 0.000 2.077 1639 E HA -0.193 4.109 4.350 -0.081 0.000 0.193 1639 E C 1.806 178.448 176.600 0.070 0.000 0.989 1639 E CA 0.872 57.301 56.400 0.049 0.000 0.800 1639 E CB -0.209 29.528 29.700 0.063 0.000 0.746 1639 E HN 0.141 nan 8.360 nan 0.000 0.452 1640 L N 0.492 121.767 121.223 0.087 0.000 1.994 1640 L HA -0.170 4.121 4.340 -0.081 0.000 0.208 1640 L C 2.071 178.980 176.870 0.064 0.000 1.071 1640 L CA 1.893 56.802 54.840 0.115 0.000 0.745 1640 L CB -0.826 41.289 42.059 0.093 0.000 0.892 1640 L HN 0.117 nan 8.230 nan 0.000 0.431 1641 Q N -0.167 119.650 119.800 0.029 0.000 2.084 1641 Q HA -0.148 4.143 4.340 -0.081 0.000 0.202 1641 Q C 2.413 178.400 176.000 -0.021 0.000 0.978 1641 Q CA 2.135 57.937 55.803 -0.002 0.000 0.844 1641 Q CB -0.410 28.334 28.738 0.010 0.000 0.898 1641 Q HN 0.624 nan 8.270 nan 0.000 0.426 1642 I N 0.506 121.072 120.570 -0.006 0.000 2.179 1642 I HA -0.277 3.844 4.170 -0.081 0.000 0.242 1642 I C 2.231 178.319 176.117 -0.049 0.000 1.088 1642 I CA 1.049 62.337 61.300 -0.021 0.000 1.357 1642 I CB -0.252 37.740 38.000 -0.012 0.000 1.051 1642 I HN 0.073 nan 8.210 nan 0.000 0.409 1643 S N 0.940 116.613 115.700 -0.044 0.000 2.356 1643 S HA -0.131 4.290 4.470 -0.081 0.000 0.223 1643 S C 1.978 176.508 174.600 -0.116 0.000 1.032 1643 S CA 1.263 59.385 58.200 -0.130 0.000 1.005 1643 S CB -0.390 62.742 63.200 -0.113 0.000 0.867 1643 S HN 0.308 nan 8.310 nan 0.000 0.449 1644 L N 1.136 122.321 121.223 -0.064 0.000 1.994 1644 L HA -0.135 4.156 4.340 -0.081 0.000 0.208 1644 L C 2.499 179.173 176.870 -0.327 0.000 1.071 1644 L CA 1.369 55.981 54.840 -0.379 0.000 0.745 1644 L CB -0.520 41.179 42.059 -0.599 0.000 0.892 1644 L HN 0.220 nan 8.230 nan 0.000 0.431 1645 K N -0.379 119.917 120.400 -0.173 0.000 2.113 1645 K HA -0.269 4.003 4.320 -0.081 0.000 0.208 1645 K C 2.184 178.774 176.600 -0.016 0.000 1.047 1645 K CA 1.437 57.687 56.287 -0.062 0.000 0.928 1645 K CB -0.166 32.319 32.500 -0.025 0.000 0.716 1645 K HN 0.325 nan 8.250 nan 0.000 0.446 1646 Q N 0.495 120.268 119.800 -0.044 0.000 2.045 1646 Q HA -0.197 4.095 4.340 -0.081 0.000 0.206 1646 Q C 2.077 178.085 176.000 0.015 0.000 0.991 1646 Q CA 1.927 57.712 55.803 -0.031 0.000 0.851 1646 Q CB 0.010 28.695 28.738 -0.089 0.000 0.911 1646 Q HN 0.151 nan 8.270 nan 0.000 0.418 1647 V N 0.928 120.863 119.914 0.035 0.000 2.343 1647 V HA -0.263 3.809 4.120 -0.081 0.000 0.247 1647 V C 2.278 178.520 176.094 0.248 0.000 1.051 1647 V CA 1.518 63.910 62.300 0.153 0.000 1.036 1647 V CB -0.650 31.372 31.823 0.331 0.000 0.654 1647 V HN 0.382 nan 8.190 nan 0.000 0.451 1648 L N 1.059 122.451 121.223 0.283 0.000 2.093 1648 L HA -0.137 4.154 4.340 -0.081 0.000 0.208 1648 L C 2.699 179.664 176.870 0.158 0.000 1.085 1648 L CA 2.750 57.748 54.840 0.263 0.000 0.755 1648 L CB -0.968 41.248 42.059 0.261 0.000 0.904 1648 L HN 0.608 nan 8.230 nan 0.000 0.435 1649 T N -3.319 111.306 114.554 0.118 0.000 2.857 1649 T HA -0.041 4.261 4.350 -0.081 0.000 0.266 1649 T C 1.924 176.697 174.700 0.121 0.000 1.048 1649 T CA 0.866 63.024 62.100 0.096 0.000 1.139 1649 T CB -0.764 68.145 68.868 0.068 0.000 0.874 1649 T HN 0.323 nan 8.240 nan 0.000 0.455 1650 A N 1.472 124.380 122.820 0.145 0.000 1.972 1650 A HA 0.178 4.449 4.320 -0.081 0.000 0.219 1650 A C 2.422 180.196 177.584 0.317 0.000 1.169 1650 A CA 1.291 53.458 52.037 0.217 0.000 0.635 1650 A CB -0.795 18.318 19.000 0.189 0.000 0.810 1650 A HN 0.579 nan 8.150 nan 0.000 0.446 1651 L N -1.261 120.125 121.223 0.273 0.000 2.095 1651 L HA -0.067 4.225 4.340 -0.081 0.000 0.204 1651 L C 2.204 179.159 176.870 0.141 0.000 1.080 1651 L CA 0.291 55.294 54.840 0.271 0.000 0.759 1651 L CB -0.446 41.734 42.059 0.202 0.000 0.914 1651 L HN 0.240 nan 8.230 nan 0.000 0.439 1652 L N -0.037 121.246 121.223 0.100 0.000 2.141 1652 L HA -0.162 4.129 4.340 -0.081 0.000 0.209 1652 L C 1.907 178.809 176.870 0.053 0.000 1.094 1652 L CA 1.717 56.584 54.840 0.045 0.000 0.763 1652 L CB -1.193 40.889 42.059 0.039 0.000 0.908 1652 L HN 0.330 nan 8.230 nan 0.000 0.437 1653 N N -1.749 116.998 118.700 0.078 0.000 2.412 1653 N HA -0.033 4.658 4.740 -0.081 0.000 0.184 1653 N C 0.494 176.033 175.510 0.047 0.000 1.101 1653 N CA -0.101 52.988 53.050 0.065 0.000 0.881 1653 N CB 0.284 38.814 38.487 0.072 0.000 0.969 1653 N HN 0.078 nan 8.380 nan 0.000 0.459 1654 S N 0.798 116.526 115.700 0.046 0.000 2.448 1654 S HA 0.199 4.621 4.470 -0.081 0.000 0.279 1654 S C 1.172 175.759 174.600 -0.022 0.000 1.195 1654 S CA -0.533 57.639 58.200 -0.048 0.000 1.051 1654 S CB 0.800 63.923 63.200 -0.129 0.000 0.948 1654 S HN 0.157 nan 8.310 nan 0.000 0.493 1655 R N 2.645 123.127 120.500 -0.030 0.000 2.097 1655 R HA -0.106 4.186 4.340 -0.081 0.000 0.236 1655 R C 2.210 178.513 176.300 0.005 0.000 1.135 1655 R CA 2.523 58.645 56.100 0.037 0.000 0.934 1655 R CB -0.900 29.389 30.300 -0.019 0.000 0.846 1655 R HN 0.674 nan 8.270 nan 0.000 0.431 1656 T N -0.323 114.142 114.554 -0.148 0.000 2.652 1656 T HA -0.218 4.083 4.350 -0.081 0.000 0.267 1656 T C 2.002 176.688 174.700 -0.023 0.000 1.039 1656 T CA 2.076 64.076 62.100 -0.168 0.000 1.153 1656 T CB -0.567 68.201 68.868 -0.167 0.000 0.863 1656 T HN 0.567 nan 8.240 nan 0.000 0.428 1657 T N 0.298 114.842 114.554 -0.018 0.000 2.777 1657 T HA -0.103 4.199 4.350 -0.081 0.000 0.266 1657 T C 2.253 176.980 174.700 0.045 0.000 1.040 1657 T CA 1.895 64.014 62.100 0.032 0.000 1.141 1657 T CB -0.652 68.259 68.868 0.072 0.000 0.868 1657 T HN 0.283 nan 8.240 nan 0.000 0.444 1658 S N 0.209 115.941 115.700 0.053 0.000 2.359 1658 S HA -0.244 4.177 4.470 -0.081 0.000 0.224 1658 S C 1.987 176.628 174.600 0.069 0.000 1.035 1658 S CA 1.518 59.736 58.200 0.030 0.000 1.018 1658 S CB -0.941 62.288 63.200 0.049 0.000 0.876 1658 S HN 0.740 nan 8.310 nan 0.000 0.448 1659 H N 0.746 119.812 119.070 -0.006 0.000 2.255 1659 H HA -0.132 4.375 4.556 -0.081 0.000 0.290 1659 H C 2.149 177.487 175.328 0.017 0.000 1.087 1659 H CA 2.279 58.337 56.048 0.017 0.000 1.213 1659 H CB -0.441 29.326 29.762 0.008 0.000 1.349 1659 H HN 0.389 nan 8.280 nan 0.000 0.487 1660 L N 0.105 121.423 121.223 0.158 0.000 2.217 1660 L HA -0.106 4.186 4.340 -0.081 0.000 0.211 1660 L C 2.054 178.943 176.870 0.031 0.000 1.107 1660 L CA 0.751 55.639 54.840 0.080 0.000 0.783 1660 L CB -0.042 42.053 42.059 0.061 0.000 0.919 1660 L HN 0.198 nan 8.230 nan 0.000 0.442 1661 L N -1.806 119.419 121.223 0.003 0.000 2.803 1661 L HA 0.177 4.469 4.340 -0.081 0.000 0.246 1661 L C 2.408 179.215 176.870 -0.104 0.000 1.100 1661 L CA -0.080 54.733 54.840 -0.045 0.000 0.919 1661 L CB -0.077 41.946 42.059 -0.059 0.000 1.285 1661 L HN 0.025 nan 8.230 nan 0.000 0.522 1662 R N 0.845 121.242 120.500 -0.171 0.000 2.080 1662 R HA -0.129 4.163 4.340 -0.081 0.000 0.236 1662 R C -0.283 175.725 176.300 -0.488 0.000 1.137 1662 R CA 1.572 57.430 56.100 -0.404 0.000 0.943 1662 R CB -0.003 29.917 30.300 -0.633 0.000 0.846 1662 R HN 0.118 nan 8.270 nan 0.000 0.431 1663 Y N 0.275 120.570 120.300 -0.008 0.000 2.341 1663 Y HA 0.430 4.933 4.550 -0.079 0.000 0.338 1663 Y C -0.093 175.798 175.900 -0.016 0.000 0.965 1663 Y CA -1.077 57.015 58.100 -0.014 0.000 1.108 1663 Y CB 1.239 39.687 38.460 -0.020 0.000 1.180 1663 Y HN -0.030 nan 8.280 nan 0.000 0.458 1664 R N 2.995 123.570 120.500 0.125 0.000 2.486 1664 R HA 0.526 4.817 4.340 -0.081 0.000 0.286 1664 R C -0.903 175.431 176.300 0.056 0.000 0.999 1664 R CA -0.042 56.096 56.100 0.062 0.000 0.993 1664 R CB 1.036 31.351 30.300 0.025 0.000 1.084 1664 R HN 1.037 nan 8.270 nan 0.000 0.487 1705 P HA 0.097 nan 4.420 nan 0.000 0.262 1705 P C 0.345 177.602 177.300 -0.072 0.000 1.199 1705 P CA 0.186 63.256 63.100 -0.050 0.000 0.763 1705 P CB 0.577 32.264 31.700 -0.021 0.000 0.790 1706 L N 2.752 123.943 121.223 -0.053 0.000 2.375 1706 L HA 0.115 4.407 4.340 -0.081 0.000 0.215 1706 L C 0.598 177.432 176.870 -0.060 0.000 1.108 1706 L CA 1.414 56.221 54.840 -0.056 0.000 0.830 1706 L CB -0.628 41.412 42.059 -0.032 0.000 0.959 1706 L HN 0.481 nan 8.230 nan 0.000 0.457 1707 D N -4.365 116.002 120.400 -0.055 0.000 2.643 1707 D HA 0.182 4.774 4.640 -0.081 0.000 0.283 1707 D C 0.681 176.931 176.300 -0.084 0.000 1.242 1707 D CA -0.699 53.258 54.000 -0.072 0.000 0.863 1707 D CB 0.092 40.863 40.800 -0.049 0.000 1.382 1707 D HN -0.211 nan 8.370 nan 0.000 0.444 1708 L N -0.776 120.376 121.223 -0.117 0.000 2.261 1708 L HA -0.091 4.201 4.340 -0.081 0.000 0.216 1708 L C 2.026 178.847 176.870 -0.083 0.000 1.114 1708 L CA 1.418 56.195 54.840 -0.104 0.000 0.777 1708 L CB -0.442 41.545 42.059 -0.120 0.000 0.910 1708 L HN 0.536 nan 8.230 nan 0.000 0.440 1709 E N 0.886 121.010 120.200 -0.126 0.000 2.152 1709 E HA -0.117 4.185 4.350 -0.081 0.000 0.192 1709 E C 2.137 178.746 176.600 0.014 0.000 0.983 1709 E CA 1.298 57.657 56.400 -0.069 0.000 0.818 1709 E CB -0.221 29.454 29.700 -0.042 0.000 0.758 1709 E HN 0.295 nan 8.360 nan 0.000 0.467 1710 G N -0.087 108.718 108.800 0.009 0.000 2.421 1710 G HA2 -0.166 3.746 3.960 -0.081 0.000 0.217 1710 G HA3 -0.166 3.746 3.960 -0.081 0.000 0.217 1710 G C 1.658 176.589 174.900 0.052 0.000 1.143 1710 G CA 0.828 45.941 45.100 0.022 0.000 0.784 1710 G HN 0.241 nan 8.290 nan 0.000 0.541 1711 V N 0.746 120.703 119.914 0.073 0.000 2.407 1711 V HA -0.171 3.901 4.120 -0.081 0.000 0.248 1711 V C 2.765 179.015 176.094 0.260 0.000 1.055 1711 V CA 2.144 64.565 62.300 0.202 0.000 1.049 1711 V CB -0.383 31.516 31.823 0.127 0.000 0.662 1711 V HN 0.352 nan 8.190 nan 0.000 0.455 1712 K N 0.519 121.007 120.400 0.147 0.000 2.025 1712 K HA -0.206 4.066 4.320 -0.081 0.000 0.207 1712 K C 2.317 178.986 176.600 0.115 0.000 1.049 1712 K CA 1.788 58.155 56.287 0.135 0.000 0.933 1712 K CB -0.326 32.222 32.500 0.080 0.000 0.714 1712 K HN 0.578 nan 8.250 nan 0.000 0.438 1713 R N 1.587 122.135 120.500 0.080 0.000 2.105 1713 R HA -0.162 4.129 4.340 -0.081 0.000 0.239 1713 R C 2.102 178.424 176.300 0.036 0.000 1.135 1713 R CA 1.857 57.987 56.100 0.051 0.000 0.967 1713 R CB -0.262 30.058 30.300 0.033 0.000 0.861 1713 R HN 0.020 nan 8.270 nan 0.000 0.442 1714 K N 0.260 120.678 120.400 0.031 0.000 2.025 1714 K HA -0.146 4.125 4.320 -0.081 0.000 0.207 1714 K C 2.190 178.795 176.600 0.008 0.000 1.049 1714 K CA 1.642 57.882 56.287 -0.078 0.000 0.933 1714 K CB -0.107 32.239 32.500 -0.256 0.000 0.714 1714 K HN 0.188 nan 8.250 nan 0.000 0.438 1715 M N 1.593 121.335 119.600 0.237 0.000 2.065 1715 M HA -0.198 4.234 4.480 -0.081 0.000 0.259 1715 M C 1.164 177.549 176.300 0.142 0.000 1.069 1715 M CA 1.947 57.436 55.300 0.315 0.000 1.110 1715 M CB -0.181 32.597 32.600 0.298 0.000 1.328 1715 M HN 0.114 nan 8.290 nan 0.000 0.405 1716 D N -0.277 120.183 120.400 0.100 0.000 2.178 1716 D HA -0.176 4.415 4.640 -0.081 0.000 0.201 1716 D C 1.814 178.138 176.300 0.040 0.000 0.980 1716 D CA 1.273 55.310 54.000 0.062 0.000 0.842 1716 D CB -0.412 40.420 40.800 0.053 0.000 0.948 1716 D HN 0.604 nan 8.370 nan 0.000 0.472 1717 Q N -0.397 119.419 119.800 0.028 0.000 2.482 1717 Q HA 0.165 4.457 4.340 -0.081 0.000 0.209 1717 Q C 0.983 176.986 176.000 0.005 0.000 0.961 1717 Q CA 0.452 56.259 55.803 0.007 0.000 0.945 1717 Q CB 0.327 29.057 28.738 -0.013 0.000 1.012 1717 Q HN 0.296 nan 8.270 nan 0.000 0.515 1718 G N 1.333 110.148 108.800 0.024 0.000 2.198 1718 G HA2 -0.329 3.582 3.960 -0.081 0.000 0.260 1718 G HA3 -0.329 3.582 3.960 -0.081 0.000 0.260 1718 G C 0.179 175.086 174.900 0.012 0.000 1.025 1718 G CA 0.516 45.634 45.100 0.030 0.000 0.769 1718 G HN 0.505 nan 8.290 nan 0.000 0.507 1719 N N -1.026 117.655 118.700 -0.033 0.000 2.322 1719 N HA 0.219 4.911 4.740 -0.081 0.000 0.194 1719 N C -0.340 175.094 175.510 -0.127 0.000 1.126 1719 N CA -0.130 52.861 53.050 -0.100 0.000 0.845 1719 N CB 0.242 38.625 38.487 -0.173 0.000 0.976 1719 N HN 0.420 nan 8.380 nan 0.000 0.475 1720 Y N -0.418 119.898 120.300 0.027 0.000 2.331 1720 Y HA 0.255 4.755 4.550 -0.083 0.000 0.338 1720 Y C 1.009 176.911 175.900 0.003 0.000 0.976 1720 Y CA -0.352 57.766 58.100 0.030 0.000 1.137 1720 Y CB 1.792 40.270 38.460 0.030 0.000 1.172 1720 Y HN -0.109 nan 8.280 nan 0.000 0.478 1721 T N -0.195 114.478 114.554 0.198 0.000 3.028 1721 T HA 0.016 4.318 4.350 -0.081 0.000 0.250 1721 T C 0.357 175.108 174.700 0.084 0.000 0.979 1721 T CA 0.007 62.172 62.100 0.107 0.000 1.004 1721 T CB 0.289 69.205 68.868 0.079 0.000 1.120 1721 T HN 0.405 nan 8.240 nan 0.000 0.482 1722 S N 1.688 117.459 115.700 0.117 0.000 2.475 1722 S HA 0.317 4.738 4.470 -0.081 0.000 0.281 1722 S C 1.418 176.017 174.600 -0.003 0.000 1.198 1722 S CA -0.583 57.662 58.200 0.075 0.000 1.063 1722 S CB 0.879 64.146 63.200 0.113 0.000 0.972 1722 S HN 0.074 nan 8.310 nan 0.000 0.486 1723 V N 6.150 125.955 119.914 -0.181 0.000 2.407 1723 V HA -0.113 3.959 4.120 -0.081 0.000 0.248 1723 V C 2.292 178.102 176.094 -0.475 0.000 1.055 1723 V CA 1.717 63.699 62.300 -0.530 0.000 1.049 1723 V CB -0.822 30.364 31.823 -1.062 0.000 0.662 1723 V HN 0.854 nan 8.190 nan 0.000 0.455 1724 L N 0.481 121.562 121.223 -0.237 0.000 2.046 1724 L HA -0.179 4.112 4.340 -0.081 0.000 0.208 1724 L C 2.426 179.388 176.870 0.153 0.000 1.077 1724 L CA 2.358 57.263 54.840 0.109 0.000 0.747 1724 L CB -0.710 41.529 42.059 0.300 0.000 0.896 1724 L HN 0.469 nan 8.230 nan 0.000 0.432 1725 E N -1.389 118.904 120.200 0.155 0.000 2.072 1725 E HA -0.273 4.028 4.350 -0.081 0.000 0.191 1725 E C 2.191 178.936 176.600 0.242 0.000 0.985 1725 E CA 1.248 57.777 56.400 0.215 0.000 0.801 1725 E CB -0.362 29.486 29.700 0.246 0.000 0.750 1725 E HN 0.505 nan 8.360 nan 0.000 0.452 1726 F N 1.805 121.759 119.950 0.007 0.000 2.069 1726 F HA -0.236 4.237 4.527 -0.090 0.000 0.298 1726 F C 2.550 178.281 175.800 -0.116 0.000 1.113 1726 F CA 2.216 60.053 58.000 -0.272 0.000 1.214 1726 F CB -0.744 37.928 39.000 -0.548 0.000 0.978 1726 F HN 0.100 nan 8.300 nan 0.000 0.474 1727 S N -0.421 115.226 115.700 -0.089 0.000 2.382 1727 S HA -0.208 4.214 4.470 -0.081 0.000 0.228 1727 S C 1.784 176.381 174.600 -0.006 0.000 1.027 1727 S CA 1.362 59.576 58.200 0.022 0.000 0.991 1727 S CB -0.859 62.489 63.200 0.247 0.000 0.823 1727 S HN 0.435 nan 8.310 nan 0.000 0.469 1728 D N 2.050 122.488 120.400 0.062 0.000 2.117 1728 D HA -0.067 4.525 4.640 -0.081 0.000 0.197 1728 D C 1.590 177.795 176.300 -0.158 0.000 0.987 1728 D CA 1.308 55.368 54.000 0.100 0.000 0.829 1728 D CB -0.579 40.395 40.800 0.291 0.000 0.961 1728 D HN 0.357 nan 8.370 nan 0.000 0.460 1729 D N -0.092 120.208 120.400 -0.167 0.000 2.144 1729 D HA -0.087 4.504 4.640 -0.081 0.000 0.199 1729 D C 2.223 178.314 176.300 -0.348 0.000 0.984 1729 D CA 0.498 54.361 54.000 -0.228 0.000 0.834 1729 D CB -0.156 40.616 40.800 -0.047 0.000 0.955 1729 D HN 0.305 nan 8.370 nan 0.000 0.465 1730 I N 0.075 120.361 120.570 -0.475 0.000 2.406 1730 I HA -0.165 3.956 4.170 -0.081 0.000 0.249 1730 I C 2.311 178.039 176.117 -0.649 0.000 1.122 1730 I CA 0.348 61.267 61.300 -0.636 0.000 1.431 1730 I CB -0.023 37.386 38.000 -0.985 0.000 1.087 1730 I HN -0.130 nan 8.210 nan 0.000 0.424 1731 V N 1.165 120.723 119.914 -0.594 0.000 2.407 1731 V HA -0.291 3.780 4.120 -0.081 0.000 0.248 1731 V C 2.422 178.199 176.094 -0.528 0.000 1.055 1731 V CA 1.841 63.710 62.300 -0.718 0.000 1.049 1731 V CB -0.708 30.613 31.823 -0.836 0.000 0.662 1731 V HN 0.382 nan 8.190 nan 0.000 0.455 1732 K N -0.131 119.999 120.400 -0.449 0.000 2.032 1732 K HA -0.129 4.142 4.320 -0.081 0.000 0.209 1732 K C 2.007 178.440 176.600 -0.279 0.000 1.048 1732 K CA 1.693 57.730 56.287 -0.416 0.000 0.927 1732 K CB -0.309 31.825 32.500 -0.609 0.000 0.712 1732 K HN 0.396 nan 8.250 nan 0.000 0.441 1733 I N 0.753 121.153 120.570 -0.282 0.000 2.252 1733 I HA -0.270 3.852 4.170 -0.081 0.000 0.245 1733 I C 2.187 178.216 176.117 -0.147 0.000 1.102 1733 I CA 1.210 62.390 61.300 -0.200 0.000 1.385 1733 I CB -0.246 37.627 38.000 -0.212 0.000 1.064 1733 I HN 0.137 nan 8.210 nan 0.000 0.414 1734 I N 0.196 120.659 120.570 -0.178 0.000 2.202 1734 I HA -0.292 3.830 4.170 -0.081 0.000 0.242 1734 I C 2.649 178.789 176.117 0.038 0.000 1.091 1734 I CA 1.248 62.517 61.300 -0.052 0.000 1.368 1734 I CB -0.353 37.647 38.000 0.001 0.000 1.058 1734 I HN 0.236 nan 8.210 nan 0.000 0.410 1735 Q N 1.298 121.107 119.800 0.016 0.000 2.170 1735 Q HA -0.140 4.151 4.340 -0.081 0.000 0.203 1735 Q C 2.075 178.105 176.000 0.051 0.000 0.976 1735 Q CA 1.958 57.822 55.803 0.102 0.000 0.858 1735 Q CB -0.244 28.548 28.738 0.090 0.000 0.907 1735 Q HN 0.498 nan 8.270 nan 0.000 0.433 1736 A N 0.008 122.822 122.820 -0.009 0.000 1.898 1736 A HA -0.011 4.261 4.320 -0.081 0.000 0.216 1736 A C 2.258 179.846 177.584 0.008 0.000 1.181 1736 A CA 1.668 53.699 52.037 -0.011 0.000 0.620 1736 A CB -1.050 17.922 19.000 -0.047 0.000 0.819 1736 A HN 0.492 nan 8.150 nan 0.000 0.442 1737 A N -0.026 122.799 122.820 0.009 0.000 1.898 1737 A HA -0.051 4.221 4.320 -0.081 0.000 0.216 1737 A C 2.112 179.719 177.584 0.038 0.000 1.181 1737 A CA 1.453 53.502 52.037 0.021 0.000 0.620 1737 A CB -0.573 18.439 19.000 0.020 0.000 0.819 1737 A HN 0.489 nan 8.150 nan 0.000 0.442 1738 I N 0.221 120.826 120.570 0.059 0.000 2.226 1738 I HA -0.253 3.869 4.170 -0.081 0.000 0.245 1738 I C 1.826 177.977 176.117 0.058 0.000 1.100 1738 I CA 1.150 62.492 61.300 0.070 0.000 1.374 1738 I CB -0.486 37.580 38.000 0.110 0.000 1.057 1738 I HN 0.316 nan 8.210 nan 0.000 0.413 1739 N N 0.746 119.480 118.700 0.057 0.000 2.364 1739 N HA -0.106 4.586 4.740 -0.081 0.000 0.183 1739 N C 1.314 176.844 175.510 0.034 0.000 1.022 1739 N CA 1.502 54.581 53.050 0.047 0.000 0.883 1739 N CB -0.193 38.322 38.487 0.045 0.000 0.965 1739 N HN 0.370 nan 8.380 nan 0.000 0.438 1740 S N 0.110 115.828 115.700 0.030 0.000 2.562 1740 S HA 0.113 4.535 4.470 -0.081 0.000 0.246 1740 S C 0.529 175.144 174.600 0.024 0.000 1.056 1740 S CA -0.633 57.580 58.200 0.023 0.000 1.042 1740 S CB 0.121 63.332 63.200 0.018 0.000 0.822 1740 S HN 0.145 nan 8.310 nan 0.000 0.465 1741 D N 1.526 121.942 120.400 0.027 0.000 2.264 1741 D HA 0.110 4.702 4.640 -0.081 0.000 0.208 1741 D C 1.576 177.889 176.300 0.021 0.000 0.966 1741 D CA 0.911 54.926 54.000 0.026 0.000 0.864 1741 D CB -0.977 39.840 40.800 0.028 0.000 0.933 1741 D HN 0.616 nan 8.370 nan 0.000 0.499 1742 G N -0.586 108.226 108.800 0.020 0.000 2.160 1742 G HA2 -0.119 3.793 3.960 -0.081 0.000 0.251 1742 G HA3 -0.119 3.793 3.960 -0.081 0.000 0.251 1742 G C 1.213 176.123 174.900 0.015 0.000 1.008 1742 G CA 0.564 45.674 45.100 0.017 0.000 0.724 1742 G HN 1.336 nan 8.290 nan 0.000 0.514 1743 G N -1.494 107.316 108.800 0.016 0.000 2.196 1743 G HA2 -0.320 3.591 3.960 -0.081 0.000 0.268 1743 G HA3 -0.320 3.591 3.960 -0.081 0.000 0.268 1743 G C 0.388 175.295 174.900 0.013 0.000 0.975 1743 G CA 1.074 46.182 45.100 0.014 0.000 0.648 1743 G HN 1.251 nan 8.290 nan 0.000 0.538 1744 Q N 0.547 120.355 119.800 0.014 0.000 2.281 1744 Q HA 0.202 4.494 4.340 -0.081 0.000 0.267 1744 Q C -0.900 175.107 176.000 0.012 0.000 1.053 1744 Q CA -1.126 54.685 55.803 0.012 0.000 0.905 1744 Q CB 1.408 30.154 28.738 0.014 0.000 1.195 1744 Q HN 0.326 nan 8.270 nan 0.000 0.398 1745 P HA -0.226 nan 4.420 nan 0.000 0.216 1745 P C 0.899 178.203 177.300 0.006 0.000 1.150 1745 P CA 1.280 64.385 63.100 0.007 0.000 0.837 1745 P CB 0.510 32.213 31.700 0.005 0.000 0.786 1746 E N 0.003 120.206 120.200 0.005 0.000 2.208 1746 E HA -0.101 4.201 4.350 -0.081 0.000 0.193 1746 E C 1.990 178.593 176.600 0.005 0.000 0.988 1746 E CA 0.706 57.107 56.400 0.002 0.000 0.828 1746 E CB -0.870 28.831 29.700 0.001 0.000 0.763 1746 E HN 0.080 nan 8.360 nan 0.000 0.478 1747 I N 0.673 121.250 120.570 0.011 0.000 2.233 1747 I HA -0.181 3.940 4.170 -0.081 0.000 0.243 1747 I C 2.095 178.223 176.117 0.018 0.000 1.093 1747 I CA 1.175 62.485 61.300 0.016 0.000 1.380 1747 I CB -0.922 37.090 38.000 0.020 0.000 1.067 1747 I HN 0.150 nan 8.210 nan 0.000 0.413 1748 K N 0.866 121.276 120.400 0.017 0.000 2.009 1748 K HA -0.225 4.046 4.320 -0.081 0.000 0.210 1748 K C 2.183 178.793 176.600 0.017 0.000 1.049 1748 K CA 1.521 57.820 56.287 0.020 0.000 0.929 1748 K CB -0.192 32.317 32.500 0.016 0.000 0.714 1748 K HN 0.159 nan 8.250 nan 0.000 0.440 1749 K N 0.687 121.092 120.400 0.009 0.000 2.074 1749 K HA -0.199 4.073 4.320 -0.081 0.000 0.209 1749 K C 2.102 178.705 176.600 0.006 0.000 1.048 1749 K CA 1.485 57.775 56.287 0.005 0.000 0.926 1749 K CB -0.137 32.362 32.500 -0.002 0.000 0.713 1749 K HN 0.167 nan 8.250 nan 0.000 0.444 1750 A N 1.794 124.616 122.820 0.004 0.000 1.858 1750 A HA -0.195 4.076 4.320 -0.081 0.000 0.216 1750 A C 1.817 179.413 177.584 0.021 0.000 1.190 1750 A CA 1.827 53.864 52.037 -0.000 0.000 0.617 1750 A CB -0.693 18.303 19.000 -0.006 0.000 0.827 1750 A HN 0.410 nan 8.150 nan 0.000 0.443 1751 N N 0.682 119.401 118.700 0.033 0.000 2.166 1751 N HA -0.146 4.545 4.740 -0.081 0.000 0.186 1751 N C 2.040 177.591 175.510 0.069 0.000 1.019 1751 N CA 1.848 54.931 53.050 0.056 0.000 0.856 1751 N CB -0.563 37.959 38.487 0.058 0.000 0.993 1751 N HN 0.665 nan 8.380 nan 0.000 0.426 1752 S N 0.201 115.930 115.700 0.047 0.000 2.402 1752 S HA -0.023 4.399 4.470 -0.081 0.000 0.229 1752 S C 1.914 176.545 174.600 0.052 0.000 1.021 1752 S CA 0.720 58.943 58.200 0.039 0.000 0.974 1752 S CB -0.106 63.103 63.200 0.016 0.000 0.800 1752 S HN 0.061 nan 8.310 nan 0.000 0.484 1753 M N 2.085 121.715 119.600 0.050 0.000 2.156 1753 M HA 0.061 4.492 4.480 -0.081 0.000 0.264 1753 M C 2.595 178.970 176.300 0.125 0.000 1.067 1753 M CA 1.488 56.825 55.300 0.061 0.000 1.131 1753 M CB -1.632 30.979 32.600 0.018 0.000 1.368 1753 M HN 0.487 nan 8.290 nan 0.000 0.416 1754 V N -0.864 119.125 119.914 0.125 0.000 2.626 1754 V HA -0.195 3.877 4.120 -0.081 0.000 0.252 1754 V C 2.226 178.502 176.094 0.304 0.000 1.067 1754 V CA 1.968 64.396 62.300 0.213 0.000 1.081 1754 V CB -0.879 31.030 31.823 0.143 0.000 0.686 1754 V HN 0.481 nan 8.190 nan 0.000 0.468 1755 K N 0.515 121.055 120.400 0.234 0.000 2.025 1755 K HA -0.112 4.160 4.320 -0.081 0.000 0.207 1755 K C 2.301 179.042 176.600 0.234 0.000 1.049 1755 K CA 1.807 58.258 56.287 0.273 0.000 0.933 1755 K CB -0.291 32.290 32.500 0.135 0.000 0.714 1755 K HN 0.541 nan 8.250 nan 0.000 0.438 1756 S N 0.425 116.215 115.700 0.151 0.000 2.383 1756 S HA -0.101 4.321 4.470 -0.081 0.000 0.227 1756 S C 1.460 176.158 174.600 0.163 0.000 1.026 1756 S CA 1.011 59.274 58.200 0.104 0.000 0.981 1756 S CB -0.380 62.862 63.200 0.071 0.000 0.818 1756 S HN 0.397 nan 8.310 nan 0.000 0.472 1757 F N 1.754 121.759 119.950 0.091 0.000 2.134 1757 F HA -0.081 4.401 4.527 -0.076 0.000 0.299 1757 F C 1.823 177.709 175.800 0.143 0.000 1.097 1757 F CA 1.028 59.085 58.000 0.094 0.000 1.264 1757 F CB -0.589 38.468 39.000 0.095 0.000 1.001 1757 F HN 0.239 nan 8.300 nan 0.000 0.479 1758 F N 1.006 120.968 119.950 0.019 0.000 2.102 1758 F HA -0.172 4.303 4.527 -0.087 0.000 0.298 1758 F C 2.122 177.903 175.800 -0.032 0.000 1.105 1758 F CA 1.785 59.757 58.000 -0.047 0.000 1.239 1758 F CB -0.857 38.217 39.000 0.123 0.000 0.991 1758 F HN -0.002 nan 8.300 nan 0.000 0.474 1759 I N 0.053 120.544 120.570 -0.130 0.000 2.335 1759 I HA -0.287 3.835 4.170 -0.081 0.000 0.251 1759 I C 2.472 178.454 176.117 -0.225 0.000 1.129 1759 I CA 1.370 62.542 61.300 -0.214 0.000 1.402 1759 I CB -0.448 37.519 38.000 -0.054 0.000 1.069 1759 I HN 0.118 nan 8.210 nan 0.000 0.424 1760 R N 0.846 121.232 120.500 -0.191 0.000 2.093 1760 R HA -0.104 4.187 4.340 -0.081 0.000 0.224 1760 R C 2.196 178.349 176.300 -0.246 0.000 1.101 1760 R CA 1.344 57.340 56.100 -0.174 0.000 0.979 1760 R CB -0.389 29.846 30.300 -0.109 0.000 0.877 1760 R HN 0.227 nan 8.270 nan 0.000 0.441 1761 Q N -0.286 119.287 119.800 -0.378 0.000 2.084 1761 Q HA -0.082 4.210 4.340 -0.081 0.000 0.202 1761 Q C 1.899 177.732 176.000 -0.279 0.000 0.978 1761 Q CA 1.359 56.943 55.803 -0.365 0.000 0.844 1761 Q CB -0.174 28.289 28.738 -0.458 0.000 0.898 1761 Q HN 0.341 nan 8.270 nan 0.000 0.426 1762 M N 0.407 119.808 119.600 -0.331 0.000 2.132 1762 M HA -0.108 4.324 4.480 -0.081 0.000 0.263 1762 M C 1.811 178.045 176.300 -0.110 0.000 1.065 1762 M CA 1.362 56.544 55.300 -0.196 0.000 1.122 1762 M CB -0.760 31.632 32.600 -0.346 0.000 1.365 1762 M HN 0.246 nan 8.290 nan 0.000 0.411 1763 E N -0.551 119.563 120.200 -0.143 0.000 2.150 1763 E HA -0.211 4.091 4.350 -0.081 0.000 0.193 1763 E C 2.111 178.644 176.600 -0.112 0.000 0.985 1763 E CA 0.924 57.263 56.400 -0.103 0.000 0.814 1763 E CB -0.115 29.529 29.700 -0.093 0.000 0.752 1763 E HN 0.338 nan 8.360 nan 0.000 0.466 1764 R N 0.664 121.078 120.500 -0.142 0.000 2.073 1764 R HA -0.071 4.221 4.340 -0.081 0.000 0.229 1764 R C 2.078 178.264 176.300 -0.192 0.000 1.120 1764 R CA 0.880 56.898 56.100 -0.137 0.000 0.967 1764 R CB -0.127 30.094 30.300 -0.132 0.000 0.862 1764 R HN -0.033 nan 8.270 nan 0.000 0.436 1765 V N -0.206 119.522 119.914 -0.310 0.000 2.591 1765 V HA 0.027 4.099 4.120 -0.081 0.000 0.249 1765 V C 0.111 175.765 176.094 -0.734 0.000 1.053 1765 V CA 1.134 63.091 62.300 -0.573 0.000 1.068 1765 V CB -0.230 31.100 31.823 -0.822 0.000 0.689 1765 V HN 0.146 nan 8.190 nan 0.000 0.462 1766 F N -0.548 119.278 119.950 -0.206 0.000 2.622 1766 F HA 0.416 4.904 4.527 -0.065 0.000 0.338 1766 F C -1.889 173.600 175.800 -0.519 0.000 1.334 1766 F CA -2.527 55.194 58.000 -0.465 0.000 1.179 1766 F CB 0.613 39.199 39.000 -0.689 0.000 1.471 1766 F HN 0.040 nan 8.300 nan 0.000 0.576 1767 P HA -0.189 nan 4.420 nan 0.000 0.216 1767 P C 1.684 178.987 177.300 0.003 0.000 1.150 1767 P CA 1.593 64.675 63.100 -0.029 0.000 0.843 1767 P CB -0.049 31.694 31.700 0.072 0.000 0.787 1768 W N -2.141 119.263 121.300 0.173 0.000 2.800 1768 W HA 0.171 4.761 4.660 -0.116 0.000 0.249 1768 W C 0.016 176.655 176.519 0.201 0.000 1.294 1768 W CA -0.347 57.093 57.345 0.158 0.000 1.402 1768 W CB -1.349 28.205 29.460 0.157 0.000 1.126 1768 W HN -0.100 nan 8.180 nan 0.000 0.652 1769 F N 2.902 122.503 119.950 -0.582 0.000 2.404 1769 F HA 0.419 4.980 4.527 0.057 0.000 0.339 1769 F C 0.320 176.001 175.800 -0.200 0.000 1.105 1769 F CA -1.064 56.648 58.000 -0.480 0.000 1.087 1769 F CB 1.388 39.817 39.000 -0.951 0.000 1.143 1769 F HN -0.332 nan 8.300 nan 0.000 0.491 1770 S N 5.669 120.836 115.700 -0.888 0.000 3.363 1770 S HA 0.163 4.584 4.470 -0.081 0.000 0.267 1770 S C 1.265 175.475 174.600 -0.650 0.000 1.288 1770 S CA -0.592 57.259 58.200 -0.581 0.000 0.948 1770 S CB 0.136 63.112 63.200 -0.373 0.000 1.397 1770 S HN 0.595 nan 8.310 nan 0.000 0.493 1771 V N 2.253 122.003 119.914 -0.273 0.000 2.490 1771 V HA -0.186 3.886 4.120 -0.081 0.000 0.250 1771 V C 1.954 178.214 176.094 0.277 0.000 1.061 1771 V CA 1.308 63.667 62.300 0.099 0.000 1.064 1771 V CB -0.770 31.152 31.823 0.166 0.000 0.670 1771 V HN 0.581 nan 8.190 nan 0.000 0.461 1772 K N 0.273 120.748 120.400 0.124 0.000 2.362 1772 K HA -0.033 4.239 4.320 -0.081 0.000 0.200 1772 K C 1.810 178.523 176.600 0.187 0.000 1.046 1772 K CA 0.625 56.984 56.287 0.119 0.000 0.952 1772 K CB -0.104 32.363 32.500 -0.055 0.000 0.753 1772 K HN 0.322 nan 8.250 nan 0.000 0.466 1773 K N 0.751 121.203 120.400 0.087 0.000 2.444 1773 K HA 0.064 4.336 4.320 -0.081 0.000 0.193 1773 K C 0.471 177.123 176.600 0.086 0.000 1.024 1773 K CA 0.094 56.411 56.287 0.049 0.000 1.077 1773 K CB 0.309 32.767 32.500 -0.069 0.000 0.833 1773 K HN -0.040 nan 8.250 nan 0.000 0.517 1774 S N 1.452 117.257 115.700 0.175 0.000 2.563 1774 S HA -0.049 4.372 4.470 -0.081 0.000 0.294 1774 S C 1.382 175.939 174.600 -0.072 0.000 1.279 1774 S CA -0.152 58.062 58.200 0.024 0.000 1.069 1774 S CB 0.688 63.819 63.200 -0.114 0.000 0.828 1774 S HN 0.184 nan 8.310 nan 0.000 0.497 1775 R N 3.778 124.120 120.500 -0.263 0.000 2.159 1775 R HA -0.042 4.250 4.340 -0.081 0.000 0.237 1775 R C 1.050 177.027 176.300 -0.539 0.000 1.131 1775 R CA 1.917 57.748 56.100 -0.447 0.000 0.982 1775 R CB -0.509 29.362 30.300 -0.714 0.000 0.868 1775 R HN 0.758 nan 8.270 nan 0.000 0.453 1776 F N -2.009 117.861 119.950 -0.133 0.000 2.811 1776 F HA 0.175 4.660 4.527 -0.069 0.000 0.301 1776 F C 0.216 175.927 175.800 -0.149 0.000 1.151 1776 F CA -0.367 57.526 58.000 -0.177 0.000 1.412 1776 F CB -0.295 38.547 39.000 -0.264 0.000 1.113 1776 F HN -0.048 nan 8.300 nan 0.000 0.579 1777 W N 1.521 122.887 121.300 0.110 0.000 2.218 1777 W HA 0.371 4.968 4.660 -0.105 0.000 0.326 1777 W C 0.559 177.108 176.519 0.051 0.000 1.276 1777 W CA -0.519 56.875 57.345 0.082 0.000 1.210 1777 W CB 0.561 30.054 29.460 0.056 0.000 1.143 1777 W HN -0.130 nan 8.180 nan 0.000 0.563 1778 E N 0.000 120.406 120.200 0.344 0.000 2.725 1778 E HA 0.000 4.302 4.350 -0.081 0.000 0.291 1778 E CA 0.000 56.513 56.400 0.189 0.000 0.976 1778 E CB 0.000 29.788 29.700 0.147 0.000 0.812 1778 E HN 0.000 nan 8.360 nan 0.000 0.440