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 1fnw_1_F DATA FIRST_RESID 1501 DATA SEQUENCE QQDPDPSQLH RSSLVKNLQN IYFLYEGDPV THENVKSVDQ LLSHDLIYNV DATA SEQUENCE SGPNYDKLKT ELKNQEMATL FKDKNVDIYG VEYYHLcYLC ENAERSAcIY DATA SEQUENCE GGVTNHEGNH LEIPKKIVVK VSIDGIQSLS FDIETNKKMV TAQELDYKVR DATA SEQUENCE KYTIDNKQLY TNGPSKYETG YIKFIPKNKE SFWFDFFPEP EFTQSKYLMI DATA SEQUENCE YKDNETLDNK TSQIEVYLTT K 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 1501 Q HA 0.000 nan 4.340 nan 0.000 0.214 1501 Q C 0.000 176.123 176.000 0.205 0.000 1.003 1501 Q CA 0.000 55.893 55.803 0.149 0.000 1.022 1501 Q CB 0.000 28.808 28.738 0.117 0.000 1.108 1502 Q N 2.219 122.142 119.800 0.205 0.000 2.195 1502 Q HA 0.392 4.732 4.340 -0.000 0.000 0.250 1502 Q C -0.915 175.165 176.000 0.132 0.000 0.988 1502 Q CA -0.365 55.523 55.803 0.142 0.000 0.911 1502 Q CB 0.903 29.677 28.738 0.061 0.000 1.258 1502 Q HN 0.605 nan 8.270 nan 0.000 0.475 1503 D N 3.057 123.418 120.400 -0.064 0.000 2.525 1503 D HA 0.093 4.733 4.640 -0.000 0.000 0.235 1503 D C -1.939 174.080 176.300 -0.470 0.000 1.137 1503 D CA -0.018 53.768 54.000 -0.357 0.000 0.868 1503 D CB 0.136 40.757 40.800 -0.298 0.000 1.180 1503 D HN 0.325 nan 8.370 nan 0.000 0.465 1504 P HA 0.071 nan 4.420 nan 0.000 0.272 1504 P C -0.637 176.354 177.300 -0.515 0.000 1.240 1504 P CA -0.310 62.266 63.100 -0.874 0.000 0.791 1504 P CB 0.746 31.341 31.700 -1.841 0.000 0.978 1505 D N 0.234 120.453 120.400 -0.301 0.000 2.192 1505 D HA 0.277 4.917 4.640 -0.000 0.000 0.246 1505 D C -1.693 174.518 176.300 -0.148 0.000 1.042 1505 D CA -2.504 51.391 54.000 -0.174 0.000 0.847 1505 D CB 0.901 41.650 40.800 -0.084 0.000 1.186 1505 D HN 0.043 nan 8.370 nan 0.000 0.461 1506 P HA -0.149 nan 4.420 nan 0.000 0.223 1506 P C 0.468 177.756 177.300 -0.019 0.000 1.140 1506 P CA 1.049 64.118 63.100 -0.051 0.000 0.783 1506 P CB 0.119 31.803 31.700 -0.026 0.000 0.759 1507 S N -2.750 112.941 115.700 -0.015 0.000 2.556 1507 S HA 0.093 4.563 4.470 -0.000 0.000 0.216 1507 S C 1.373 176.000 174.600 0.045 0.000 0.970 1507 S CA -0.122 58.087 58.200 0.015 0.000 0.912 1507 S CB -0.399 62.807 63.200 0.011 0.000 0.790 1507 S HN 0.208 nan 8.310 nan 0.000 0.504 1508 Q N 0.600 120.427 119.800 0.044 0.000 2.247 1508 Q HA 0.407 4.747 4.340 -0.000 0.000 0.211 1508 Q C -0.408 175.720 176.000 0.214 0.000 0.861 1508 Q CA -0.068 55.810 55.803 0.124 0.000 0.949 1508 Q CB 0.428 29.230 28.738 0.106 0.000 1.115 1508 Q HN 0.515 nan 8.270 nan 0.000 0.507 1509 L N 1.867 123.171 121.223 0.136 0.000 2.290 1509 L HA 0.285 4.625 4.340 -0.000 0.000 0.284 1509 L C 0.126 177.171 176.870 0.293 0.000 1.078 1509 L CA -0.465 54.480 54.840 0.174 0.000 0.815 1509 L CB 0.520 42.625 42.059 0.078 0.000 1.162 1509 L HN 0.214 nan 8.230 nan 0.000 0.435 1510 H N 3.021 122.183 119.070 0.154 0.000 2.690 1510 H HA 0.310 4.866 4.556 -0.000 0.000 0.365 1510 H C -0.374 174.981 175.328 0.046 0.000 1.142 1510 H CA -0.746 55.373 56.048 0.119 0.000 1.417 1510 H CB 0.903 30.764 29.762 0.166 0.000 1.446 1510 H HN 0.469 nan 8.280 nan 0.000 0.599 1511 R N 0.680 121.250 120.500 0.116 0.000 2.514 1511 R HA 0.103 4.442 4.340 -0.000 0.000 0.301 1511 R C 1.061 177.303 176.300 -0.097 0.000 0.962 1511 R CA -0.281 55.785 56.100 -0.058 0.000 0.882 1511 R CB 1.659 31.942 30.300 -0.028 0.000 1.143 1511 R HN 0.758 nan 8.270 nan 0.000 0.452 1512 S N 1.093 116.598 115.700 -0.325 0.000 2.353 1512 S HA -0.239 4.231 4.470 -0.000 0.000 0.222 1512 S C 1.943 176.543 174.600 0.001 0.000 1.035 1512 S CA 1.674 59.776 58.200 -0.164 0.000 1.025 1512 S CB -0.500 62.539 63.200 -0.269 0.000 0.902 1512 S HN 0.717 nan 8.310 nan 0.000 0.440 1513 S N 2.866 118.550 115.700 -0.026 0.000 2.392 1513 S HA -0.112 4.358 4.470 -0.000 0.000 0.232 1513 S C 1.895 176.512 174.600 0.028 0.000 1.041 1513 S CA 1.563 59.767 58.200 0.007 0.000 1.026 1513 S CB -1.056 62.139 63.200 -0.008 0.000 0.845 1513 S HN 0.545 nan 8.310 nan 0.000 0.465 1514 L N 1.169 122.411 121.223 0.031 0.000 2.044 1514 L HA 0.098 4.438 4.340 -0.000 0.000 0.205 1514 L C 0.818 177.734 176.870 0.076 0.000 1.075 1514 L CA 0.213 55.080 54.840 0.045 0.000 0.747 1514 L CB -0.613 41.470 42.059 0.041 0.000 0.903 1514 L HN 0.169 nan 8.230 nan 0.000 0.435 1515 V N 2.628 122.609 119.914 0.113 0.000 2.555 1515 V HA -0.175 3.945 4.120 -0.000 0.000 0.299 1515 V C 1.232 177.422 176.094 0.159 0.000 1.012 1515 V CA 0.349 62.757 62.300 0.180 0.000 1.180 1515 V CB -0.256 31.702 31.823 0.225 0.000 0.887 1515 V HN 0.421 nan 8.190 nan 0.000 0.476 1516 K N 5.737 126.217 120.400 0.134 0.000 2.051 1516 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 1516 K C 0.504 177.151 176.600 0.079 0.000 0.966 1516 K CA 0.588 56.914 56.287 0.065 0.000 1.004 1516 K CB -0.226 32.273 32.500 -0.001 0.000 1.081 1516 K HN 0.527 nan 8.250 nan 0.000 0.574 1517 N N 1.759 120.464 118.700 0.008 0.000 2.394 1517 N HA -0.030 4.710 4.740 -0.000 0.000 0.288 1517 N C 0.537 176.147 175.510 0.167 0.000 1.272 1517 N CA 0.122 53.180 53.050 0.012 0.000 1.004 1517 N CB 0.731 39.152 38.487 -0.110 0.000 1.393 1517 N HN 0.363 nan 8.380 nan 0.000 0.488 1518 L N 3.671 125.009 121.223 0.190 0.000 2.202 1518 L HA -0.099 4.241 4.340 -0.000 0.000 0.205 1518 L C 2.492 179.468 176.870 0.177 0.000 1.083 1518 L CA 1.245 56.215 54.840 0.218 0.000 0.790 1518 L CB -0.366 41.784 42.059 0.152 0.000 0.942 1518 L HN 0.434 nan 8.230 nan 0.000 0.452 1519 Q N -0.325 119.577 119.800 0.171 0.000 2.197 1519 Q HA -0.311 4.029 4.340 -0.000 0.000 0.211 1519 Q C 1.351 177.574 176.000 0.371 0.000 0.993 1519 Q CA 2.154 58.128 55.803 0.286 0.000 0.883 1519 Q CB -1.572 27.342 28.738 0.294 0.000 0.916 1519 Q HN 0.563 nan 8.270 nan 0.000 0.418 1520 N N 0.529 119.346 118.700 0.194 0.000 2.586 1520 N HA -0.072 4.668 4.740 -0.000 0.000 0.191 1520 N C 1.453 177.119 175.510 0.260 0.000 1.085 1520 N CA 0.980 54.121 53.050 0.151 0.000 0.921 1520 N CB -0.007 38.556 38.487 0.127 0.000 0.954 1520 N HN 0.361 nan 8.380 nan 0.000 0.448 1521 I N -0.815 119.875 120.570 0.199 0.000 2.927 1521 I HA -0.105 4.065 4.170 -0.000 0.000 0.268 1521 I C 2.008 178.279 176.117 0.256 0.000 1.153 1521 I CA 0.158 61.486 61.300 0.048 0.000 1.459 1521 I CB -1.108 36.599 38.000 -0.487 0.000 1.149 1521 I HN 0.014 nan 8.210 nan 0.000 0.443 1522 Y N 2.834 123.224 120.300 0.150 0.000 1.956 1522 Y HA -0.349 4.201 4.550 -0.000 0.000 0.258 1522 Y C 2.500 178.634 175.900 0.391 0.000 1.152 1522 Y CA 1.809 60.096 58.100 0.312 0.000 1.093 1522 Y CB -1.202 37.447 38.460 0.315 0.000 0.945 1522 Y HN 0.039 nan 8.280 nan 0.000 0.488 1523 F N 0.126 120.123 119.950 0.078 0.000 2.176 1523 F HA -0.324 4.203 4.527 -0.000 0.000 0.301 1523 F C 2.417 178.221 175.800 0.007 0.000 1.071 1523 F CA 1.723 59.695 58.000 -0.045 0.000 1.289 1523 F CB -1.196 37.850 39.000 0.075 0.000 1.028 1523 F HN 0.151 nan 8.300 nan 0.000 0.494 1524 L N -2.144 119.246 121.223 0.279 0.000 2.056 1524 L HA -0.213 4.127 4.340 -0.000 0.000 0.207 1524 L C 1.871 178.717 176.870 -0.040 0.000 1.078 1524 L CA 1.382 56.260 54.840 0.063 0.000 0.749 1524 L CB -0.703 41.372 42.059 0.027 0.000 0.901 1524 L HN 0.137 nan 8.230 nan 0.000 0.433 1525 Y N -1.227 119.226 120.300 0.256 0.000 2.462 1525 Y HA -0.008 4.542 4.550 -0.000 0.000 0.261 1525 Y C 2.304 178.324 175.900 0.200 0.000 1.146 1525 Y CA 0.095 58.395 58.100 0.333 0.000 1.283 1525 Y CB 0.141 38.788 38.460 0.310 0.000 1.090 1525 Y HN 0.107 nan 8.280 nan 0.000 0.526 1526 E N 0.753 121.015 120.200 0.103 0.000 2.127 1526 E HA 0.115 4.465 4.350 -0.000 0.000 0.191 1526 E C 1.349 177.914 176.600 -0.058 0.000 0.964 1526 E CA 0.551 56.871 56.400 -0.133 0.000 0.832 1526 E CB -0.249 29.016 29.700 -0.726 0.000 0.790 1526 E HN 0.205 nan 8.360 nan 0.000 0.465 1527 G N 0.863 109.633 108.800 -0.050 0.000 2.467 1527 G HA2 0.113 4.073 3.960 -0.000 0.000 0.257 1527 G HA3 0.113 4.073 3.960 -0.000 0.000 0.257 1527 G C -0.476 174.443 174.900 0.032 0.000 1.227 1527 G CA -0.484 44.610 45.100 -0.011 0.000 0.835 1527 G HN 0.083 nan 8.290 nan 0.000 0.556 1528 D N 1.861 122.274 120.400 0.022 0.000 2.548 1528 D HA 0.031 4.671 4.640 -0.000 0.000 0.231 1528 D C -1.285 174.913 176.300 -0.170 0.000 1.142 1528 D CA 0.113 54.103 54.000 -0.016 0.000 0.866 1528 D CB 1.210 42.005 40.800 -0.008 0.000 1.190 1528 D HN 0.194 nan 8.370 nan 0.000 0.469 1529 P HA 0.129 nan 4.420 nan 0.000 0.289 1529 P C -0.599 176.452 177.300 -0.415 0.000 1.299 1529 P CA -0.496 62.224 63.100 -0.633 0.000 0.766 1529 P CB 0.782 31.828 31.700 -1.090 0.000 1.226 1530 V N 0.384 120.019 119.914 -0.466 0.000 2.334 1530 V HA 0.345 4.465 4.120 -0.000 0.000 0.281 1530 V C 0.610 176.431 176.094 -0.456 0.000 1.016 1530 V CA -0.243 61.860 62.300 -0.328 0.000 0.832 1530 V CB 0.618 32.306 31.823 -0.226 0.000 0.999 1530 V HN 0.776 nan 8.190 nan 0.000 0.439 1531 T N 1.081 115.343 114.554 -0.487 0.000 2.912 1531 T HA 0.759 5.109 4.350 -0.000 0.000 0.288 1531 T C -0.851 173.468 174.700 -0.636 0.000 1.030 1531 T CA -0.706 61.167 62.100 -0.378 0.000 1.020 1531 T CB 2.049 70.828 68.868 -0.149 0.000 1.056 1531 T HN 0.620 nan 8.240 nan 0.000 0.480 1532 H N 0.869 119.958 119.070 0.031 0.000 3.188 1532 H HA 0.283 4.839 4.556 -0.000 0.000 0.325 1532 H C -1.126 174.236 175.328 0.056 0.000 1.033 1532 H CA -0.572 55.499 56.048 0.038 0.000 1.443 1532 H CB 1.603 31.369 29.762 0.007 0.000 1.968 1532 H HN 0.682 nan 8.280 nan 0.000 0.449 1533 E N 2.076 122.398 120.200 0.204 0.000 2.200 1533 E HA 0.094 4.444 4.350 -0.000 0.000 0.283 1533 E C 0.100 176.829 176.600 0.216 0.000 1.015 1533 E CA -0.556 55.968 56.400 0.207 0.000 0.819 1533 E CB 1.468 31.283 29.700 0.192 0.000 1.081 1533 E HN 0.615 nan 8.360 nan 0.000 0.397 1534 N N 1.481 120.352 118.700 0.285 0.000 2.424 1534 N HA -0.211 4.529 4.740 -0.000 0.000 0.295 1534 N C -1.217 174.327 175.510 0.057 0.000 1.468 1534 N CA 0.970 54.066 53.050 0.077 0.000 0.651 1534 N CB -0.521 37.826 38.487 -0.232 0.000 0.969 1534 N HN 0.369 nan 8.380 nan 0.000 0.482 1535 V N -0.895 119.074 119.914 0.092 0.000 3.230 1535 V HA 0.868 4.988 4.120 -0.000 0.000 0.302 1535 V C -0.590 175.644 176.094 0.233 0.000 1.421 1535 V CA -0.813 61.569 62.300 0.137 0.000 1.065 1535 V CB 1.960 33.873 31.823 0.152 0.000 1.097 1535 V HN 0.701 nan 8.190 nan 0.000 0.460 1536 K N 0.596 121.165 120.400 0.281 0.000 2.527 1536 K HA 0.710 5.030 4.320 -0.000 0.000 0.260 1536 K C -0.026 176.534 176.600 -0.066 0.000 0.937 1536 K CA 0.252 56.672 56.287 0.221 0.000 0.826 1536 K CB 2.357 34.900 32.500 0.072 0.000 1.359 1536 K HN 1.455 nan 8.250 nan 0.000 0.434 1537 S N 0.899 116.322 115.700 -0.461 0.000 2.611 1537 S HA 0.143 4.613 4.470 -0.000 0.000 0.252 1537 S C 0.877 175.232 174.600 -0.408 0.000 1.369 1537 S CA 0.352 57.986 58.200 -0.943 0.000 0.975 1537 S CB 0.785 63.604 63.200 -0.634 0.000 0.937 1537 S HN 0.750 nan 8.310 nan 0.000 0.584 1538 V N -3.166 116.543 119.914 -0.342 0.000 4.138 1538 V HA 0.443 4.563 4.120 -0.000 0.000 0.171 1538 V C 0.217 176.230 176.094 -0.136 0.000 1.315 1538 V CA 0.280 62.473 62.300 -0.179 0.000 1.238 1538 V CB -0.696 31.048 31.823 -0.132 0.000 1.358 1538 V HN 0.820 nan 8.190 nan 0.000 0.587 1539 D N 0.406 120.725 120.400 -0.135 0.000 2.506 1539 D HA 0.620 5.260 4.640 -0.000 0.000 0.254 1539 D C -1.151 175.082 176.300 -0.112 0.000 1.089 1539 D CA -0.063 53.881 54.000 -0.094 0.000 1.050 1539 D CB 2.252 43.012 40.800 -0.067 0.000 1.221 1539 D HN 0.752 nan 8.370 nan 0.000 0.589 1540 Q N 0.781 120.532 119.800 -0.082 0.000 2.313 1540 Q HA 0.261 4.601 4.340 -0.000 0.000 0.260 1540 Q C -0.807 175.155 176.000 -0.063 0.000 0.972 1540 Q CA -0.684 55.068 55.803 -0.085 0.000 0.886 1540 Q CB 1.684 30.373 28.738 -0.081 0.000 1.373 1540 Q HN 0.293 nan 8.270 nan 0.000 0.416 1541 L N 3.287 124.469 121.223 -0.069 0.000 1.909 1541 L HA 0.254 4.594 4.340 -0.000 0.000 0.216 1541 L C 0.004 176.857 176.870 -0.030 0.000 1.097 1541 L CA 1.315 56.127 54.840 -0.046 0.000 0.777 1541 L CB -0.208 41.822 42.059 -0.047 0.000 0.887 1541 L HN 0.786 nan 8.230 nan 0.000 0.432 1542 L N -0.175 121.034 121.223 -0.024 0.000 2.399 1542 L HA 0.209 4.549 4.340 -0.000 0.000 0.266 1542 L C 1.793 178.712 176.870 0.081 0.000 1.114 1542 L CA -0.211 54.671 54.840 0.071 0.000 0.804 1542 L CB 1.036 43.233 42.059 0.229 0.000 1.146 1542 L HN 0.229 nan 8.230 nan 0.000 0.451 1543 S N -0.186 115.579 115.700 0.108 0.000 2.461 1543 S HA -0.208 4.262 4.470 -0.000 0.000 0.249 1543 S C 1.371 176.038 174.600 0.111 0.000 1.012 1543 S CA 1.638 59.887 58.200 0.081 0.000 0.982 1543 S CB -0.568 62.669 63.200 0.062 0.000 0.764 1543 S HN 0.795 nan 8.310 nan 0.000 0.506 1544 H N 0.762 119.811 119.070 -0.035 0.000 2.652 1544 H HA 0.341 4.897 4.556 -0.000 0.000 0.274 1544 H C -0.551 174.745 175.328 -0.054 0.000 1.021 1544 H CA -0.032 55.992 56.048 -0.041 0.000 1.187 1544 H CB -0.357 29.379 29.762 -0.044 0.000 1.505 1544 H HN 0.485 nan 8.280 nan 0.000 0.530 1545 D N 0.556 120.687 120.400 -0.449 0.000 2.433 1545 D HA 0.521 5.161 4.640 -0.000 0.000 0.236 1545 D C -0.538 175.651 176.300 -0.185 0.000 1.026 1545 D CA -0.803 52.957 54.000 -0.400 0.000 0.884 1545 D CB 2.066 42.557 40.800 -0.516 0.000 1.384 1545 D HN 0.092 nan 8.370 nan 0.000 0.477 1546 L N 0.356 121.513 121.223 -0.111 0.000 2.341 1546 L HA 0.617 4.957 4.340 -0.000 0.000 0.267 1546 L C -0.500 176.351 176.870 -0.030 0.000 1.009 1546 L CA -1.212 53.589 54.840 -0.065 0.000 0.819 1546 L CB 1.775 43.849 42.059 0.025 0.000 1.323 1546 L HN 0.395 nan 8.230 nan 0.000 0.425 1547 I N 0.774 121.254 120.570 -0.151 0.000 2.608 1547 I HA 0.423 4.593 4.170 -0.000 0.000 0.295 1547 I C -1.379 174.588 176.117 -0.251 0.000 1.049 1547 I CA -0.641 60.614 61.300 -0.075 0.000 1.063 1547 I CB 2.161 40.117 38.000 -0.075 0.000 1.248 1547 I HN 0.339 nan 8.210 nan 0.000 0.424 1548 Y N 2.495 122.769 120.300 -0.044 0.000 2.485 1548 Y HA 0.296 4.846 4.550 -0.000 0.000 0.345 1548 Y C 0.160 176.034 175.900 -0.045 0.000 0.998 1548 Y CA -1.118 56.957 58.100 -0.042 0.000 1.059 1548 Y CB 1.408 39.839 38.460 -0.050 0.000 1.234 1548 Y HN 0.453 nan 8.280 nan 0.000 0.461 1549 N N 2.317 121.069 118.700 0.086 0.000 2.968 1549 N HA 0.352 5.092 4.740 -0.000 0.000 0.271 1549 N C -1.612 173.910 175.510 0.019 0.000 1.174 1549 N CA -0.239 52.837 53.050 0.042 0.000 1.096 1549 N CB -0.058 38.436 38.487 0.011 0.000 1.403 1549 N HN 0.463 nan 8.380 nan 0.000 0.522 1550 V N -0.413 119.510 119.914 0.015 0.000 2.656 1550 V HA 0.721 4.841 4.120 -0.000 0.000 0.307 1550 V C -0.034 176.127 176.094 0.111 0.000 1.051 1550 V CA -0.831 61.404 62.300 -0.108 0.000 0.893 1550 V CB 1.598 33.062 31.823 -0.598 0.000 0.999 1550 V HN 0.258 nan 8.190 nan 0.000 0.426 1551 S N 2.241 117.954 115.700 0.023 0.000 2.549 1551 S HA 0.962 5.432 4.470 -0.000 0.000 0.297 1551 S C 0.281 174.688 174.600 -0.322 0.000 1.115 1551 S CA 0.095 58.227 58.200 -0.113 0.000 1.059 1551 S CB 1.642 64.787 63.200 -0.092 0.000 1.046 1551 S HN 1.504 nan 8.310 nan 0.000 0.506 1552 G N 1.090 109.332 108.800 -0.930 0.000 2.921 1552 G HA2 0.579 4.539 3.960 -0.000 0.000 0.291 1552 G HA3 0.579 4.539 3.960 -0.000 0.000 0.291 1552 G C -2.281 172.282 174.900 -0.562 0.000 1.370 1552 G CA -1.051 43.515 45.100 -0.889 0.000 0.847 1552 G HN 0.445 nan 8.290 nan 0.000 0.532 1553 P HA -0.075 nan 4.420 nan 0.000 0.216 1553 P C 0.359 177.560 177.300 -0.165 0.000 1.150 1553 P CA 1.037 64.036 63.100 -0.168 0.000 0.837 1553 P CB 0.351 32.006 31.700 -0.076 0.000 0.786 1554 N N -1.361 117.242 118.700 -0.161 0.000 2.291 1554 N HA 0.127 4.867 4.740 -0.000 0.000 0.244 1554 N C -0.448 175.036 175.510 -0.044 0.000 1.216 1554 N CA -0.148 52.820 53.050 -0.137 0.000 0.879 1554 N CB 0.590 38.939 38.487 -0.230 0.000 1.167 1554 N HN 0.362 nan 8.380 nan 0.000 0.515 1555 Y N -1.483 118.793 120.300 -0.041 0.000 2.558 1555 Y HA 0.396 4.946 4.550 -0.000 0.000 0.333 1555 Y C -0.782 175.121 175.900 0.005 0.000 1.125 1555 Y CA -1.304 56.788 58.100 -0.013 0.000 1.039 1555 Y CB 0.586 39.076 38.460 0.050 0.000 1.331 1555 Y HN -0.213 nan 8.280 nan 0.000 0.456 1556 D N -0.379 120.129 120.400 0.179 0.000 2.500 1556 D HA 0.258 4.898 4.640 -0.000 0.000 0.217 1556 D C -0.245 176.151 176.300 0.161 0.000 1.159 1556 D CA 0.018 54.080 54.000 0.103 0.000 0.828 1556 D CB 0.649 41.465 40.800 0.026 0.000 1.039 1556 D HN 0.300 nan 8.370 nan 0.000 0.512 1557 K N 0.012 120.549 120.400 0.229 0.000 2.495 1557 K HA 0.703 5.023 4.320 -0.000 0.000 0.268 1557 K C -1.613 175.038 176.600 0.084 0.000 1.008 1557 K CA -0.902 55.464 56.287 0.131 0.000 0.882 1557 K CB 2.656 35.193 32.500 0.061 0.000 1.443 1557 K HN 0.067 nan 8.250 nan 0.000 0.447 1558 L N 0.400 121.638 121.223 0.024 0.000 2.641 1558 L HA 0.414 4.754 4.340 -0.000 0.000 0.261 1558 L C -1.432 175.439 176.870 0.001 0.000 0.926 1558 L CA -0.287 54.518 54.840 -0.059 0.000 0.917 1558 L CB 1.837 43.830 42.059 -0.110 0.000 1.361 1558 L HN 0.600 nan 8.230 nan 0.000 0.417 1559 K N 1.996 122.367 120.400 -0.048 0.000 2.267 1559 K HA 0.795 5.115 4.320 -0.000 0.000 0.246 1559 K C -1.374 175.189 176.600 -0.062 0.000 0.954 1559 K CA -0.460 55.804 56.287 -0.038 0.000 0.824 1559 K CB 2.037 34.497 32.500 -0.067 0.000 1.167 1559 K HN 0.621 nan 8.250 nan 0.000 0.431 1560 T N 2.549 117.060 114.554 -0.071 0.000 3.078 1560 T HA 0.189 4.539 4.350 -0.000 0.000 0.328 1560 T C -1.366 173.208 174.700 -0.209 0.000 0.987 1560 T CA -0.598 61.433 62.100 -0.115 0.000 1.049 1560 T CB 0.524 69.356 68.868 -0.061 0.000 1.011 1560 T HN 0.614 nan 8.240 nan 0.000 0.463 1561 E N 4.861 124.849 120.200 -0.354 0.000 2.265 1561 E HA 0.260 4.610 4.350 -0.000 0.000 0.272 1561 E C 0.301 176.769 176.600 -0.219 0.000 1.067 1561 E CA -0.088 56.069 56.400 -0.404 0.000 0.900 1561 E CB 0.924 30.314 29.700 -0.517 0.000 1.017 1561 E HN 0.577 nan 8.360 nan 0.000 0.431 1562 L N 2.495 123.628 121.223 -0.149 0.000 2.770 1562 L HA 0.211 4.551 4.340 -0.000 0.000 0.229 1562 L C 1.947 178.834 176.870 0.028 0.000 1.173 1562 L CA -0.577 54.219 54.840 -0.073 0.000 0.871 1562 L CB 0.086 42.071 42.059 -0.123 0.000 1.682 1562 L HN 0.489 nan 8.230 nan 0.000 0.523 1563 K N -0.081 120.321 120.400 0.004 0.000 2.057 1563 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 1563 K C -0.178 176.448 176.600 0.043 0.000 1.050 1563 K CA 1.470 57.770 56.287 0.021 0.000 0.935 1563 K CB 0.170 32.666 32.500 -0.006 0.000 0.715 1563 K HN 0.823 nan 8.250 nan 0.000 0.439 1564 N N -2.627 116.105 118.700 0.052 0.000 3.227 1564 N HA -0.089 4.651 4.740 -0.000 0.000 0.241 1564 N C -0.085 175.474 175.510 0.081 0.000 1.480 1564 N CA -0.705 52.381 53.050 0.060 0.000 0.886 1564 N CB 0.597 39.095 38.487 0.018 0.000 1.406 1564 N HN -0.074 nan 8.380 nan 0.000 0.514 1565 Q N -0.003 119.843 119.800 0.077 0.000 2.012 1565 Q HA -0.337 4.003 4.340 -0.000 0.000 0.211 1565 Q C 0.479 176.513 176.000 0.057 0.000 1.009 1565 Q CA 2.812 58.657 55.803 0.071 0.000 0.866 1565 Q CB -0.267 28.496 28.738 0.042 0.000 0.945 1565 Q HN 0.657 nan 8.270 nan 0.000 0.414 1566 E N 0.680 120.908 120.200 0.047 0.000 2.063 1566 E HA -0.291 4.059 4.350 -0.000 0.000 0.221 1566 E C 1.881 178.527 176.600 0.076 0.000 1.052 1566 E CA 2.161 58.593 56.400 0.054 0.000 0.891 1566 E CB -0.560 29.167 29.700 0.046 0.000 0.792 1566 E HN 0.530 nan 8.360 nan 0.000 0.482 1567 M N 0.267 119.908 119.600 0.067 0.000 2.226 1567 M HA -0.347 4.133 4.480 -0.000 0.000 0.257 1567 M C 2.100 178.451 176.300 0.085 0.000 1.070 1567 M CA 2.599 57.944 55.300 0.075 0.000 1.087 1567 M CB -0.330 32.265 32.600 -0.009 0.000 1.278 1567 M HN 0.194 nan 8.290 nan 0.000 0.426 1568 A N 0.470 123.303 122.820 0.023 0.000 1.859 1568 A HA -0.321 3.999 4.320 -0.000 0.000 0.218 1568 A C 2.230 179.878 177.584 0.107 0.000 1.242 1568 A CA 3.850 55.900 52.037 0.023 0.000 0.661 1568 A CB -1.985 17.015 19.000 0.000 0.000 0.842 1568 A HN 0.787 nan 8.150 nan 0.000 0.455 1569 T N -1.280 113.324 114.554 0.083 0.000 2.751 1569 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 1569 T C 1.785 176.559 174.700 0.125 0.000 1.045 1569 T CA 1.729 63.879 62.100 0.082 0.000 1.142 1569 T CB -0.778 68.124 68.868 0.057 0.000 0.851 1569 T HN 0.411 nan 8.240 nan 0.000 0.474 1570 L N -1.018 120.315 121.223 0.184 0.000 2.042 1570 L HA 0.008 4.348 4.340 -0.000 0.000 0.210 1570 L C 2.112 179.121 176.870 0.232 0.000 1.076 1570 L CA 1.741 56.705 54.840 0.206 0.000 0.749 1570 L CB -0.311 41.916 42.059 0.280 0.000 0.893 1570 L HN 0.206 nan 8.230 nan 0.000 0.432 1571 F N -0.079 119.897 119.950 0.043 0.000 2.743 1571 F HA 0.012 4.539 4.527 -0.000 0.000 0.297 1571 F C 2.206 178.042 175.800 0.059 0.000 1.131 1571 F CA 0.293 58.332 58.000 0.065 0.000 1.426 1571 F CB -0.537 38.520 39.000 0.095 0.000 1.116 1571 F HN 0.028 nan 8.300 nan 0.000 0.583 1572 K N 0.682 121.204 120.400 0.203 0.000 2.005 1572 K HA -0.260 4.060 4.320 -0.000 0.000 0.229 1572 K C 0.562 177.192 176.600 0.050 0.000 1.050 1572 K CA 2.382 58.717 56.287 0.080 0.000 0.994 1572 K CB -0.324 32.199 32.500 0.039 0.000 0.736 1572 K HN 0.024 nan 8.250 nan 0.000 0.448 1573 D N 0.981 121.403 120.400 0.036 0.000 2.504 1573 D HA 0.066 4.706 4.640 -0.000 0.000 0.243 1573 D C -0.664 175.647 176.300 0.018 0.000 1.203 1573 D CA 0.547 54.556 54.000 0.015 0.000 0.847 1573 D CB 0.249 41.051 40.800 0.002 0.000 0.973 1573 D HN 0.068 nan 8.370 nan 0.000 0.490 1574 K N 0.479 120.907 120.400 0.047 0.000 2.316 1574 K HA 0.313 4.633 4.320 -0.000 0.000 0.251 1574 K C -0.148 176.506 176.600 0.089 0.000 0.934 1574 K CA -0.732 55.567 56.287 0.021 0.000 0.802 1574 K CB 1.294 33.739 32.500 -0.091 0.000 1.171 1574 K HN -0.187 nan 8.250 nan 0.000 0.426 1575 N N 1.707 120.441 118.700 0.057 0.000 2.470 1575 N HA 0.187 4.927 4.740 -0.000 0.000 0.268 1575 N C -0.350 175.237 175.510 0.129 0.000 1.136 1575 N CA -0.117 52.979 53.050 0.078 0.000 0.961 1575 N CB 0.881 39.362 38.487 -0.009 0.000 1.067 1575 N HN 0.407 nan 8.380 nan 0.000 0.468 1576 V N -0.812 119.209 119.914 0.178 0.000 3.156 1576 V HA 0.607 4.727 4.120 -0.000 0.000 0.311 1576 V C -0.978 175.216 176.094 0.168 0.000 1.208 1576 V CA -1.015 61.400 62.300 0.192 0.000 1.063 1576 V CB 2.664 34.632 31.823 0.242 0.000 1.098 1576 V HN 0.329 nan 8.190 nan 0.000 0.452 1577 D N 1.252 121.734 120.400 0.138 0.000 2.502 1577 D HA 0.605 5.245 4.640 -0.000 0.000 0.249 1577 D C -0.784 175.550 176.300 0.057 0.000 1.092 1577 D CA 0.058 54.120 54.000 0.104 0.000 0.839 1577 D CB 2.400 43.236 40.800 0.060 0.000 1.264 1577 D HN 0.581 nan 8.370 nan 0.000 0.511 1578 I N 2.078 122.669 120.570 0.035 0.000 2.359 1578 I HA 0.290 4.460 4.170 -0.000 0.000 0.294 1578 I C -0.998 175.144 176.117 0.043 0.000 0.987 1578 I CA -0.834 60.462 61.300 -0.007 0.000 1.225 1578 I CB 1.203 39.150 38.000 -0.088 0.000 1.366 1578 I HN 0.274 nan 8.210 nan 0.000 0.466 1579 Y N 5.008 125.249 120.300 -0.099 0.000 2.307 1579 Y HA 0.662 5.212 4.550 -0.000 0.000 0.323 1579 Y C -0.314 175.497 175.900 -0.147 0.000 1.100 1579 Y CA -0.431 57.597 58.100 -0.121 0.000 1.140 1579 Y CB 1.683 40.087 38.460 -0.093 0.000 1.159 1579 Y HN 0.613 nan 8.280 nan 0.000 0.436 1580 G N 2.563 111.092 108.800 -0.452 0.000 2.547 1580 G HA2 0.461 4.421 3.960 -0.000 0.000 0.291 1580 G HA3 0.461 4.421 3.960 -0.000 0.000 0.291 1580 G C -2.127 172.550 174.900 -0.372 0.000 1.471 1580 G CA -0.817 44.089 45.100 -0.323 0.000 0.798 1580 G HN 0.426 nan 8.290 nan 0.000 0.504 1581 V N 1.841 121.590 119.914 -0.274 0.000 2.530 1581 V HA 0.442 4.562 4.120 -0.000 0.000 0.282 1581 V C 0.244 176.259 176.094 -0.131 0.000 1.048 1581 V CA -0.465 61.675 62.300 -0.268 0.000 0.997 1581 V CB 1.155 32.842 31.823 -0.227 0.000 0.987 1581 V HN 0.857 nan 8.190 nan 0.000 0.477 1582 E N 5.567 125.658 120.200 -0.181 0.000 2.212 1582 E HA 0.486 4.836 4.350 -0.000 0.000 0.270 1582 E C -1.343 175.135 176.600 -0.203 0.000 0.956 1582 E CA -0.705 55.602 56.400 -0.154 0.000 0.825 1582 E CB 2.231 31.759 29.700 -0.285 0.000 1.167 1582 E HN 0.602 nan 8.360 nan 0.000 0.400 1583 Y N -0.516 119.527 120.300 -0.428 0.000 2.576 1583 Y HA 0.560 5.110 4.550 -0.000 0.000 0.346 1583 Y C -0.678 174.940 175.900 -0.469 0.000 1.018 1583 Y CA -1.278 56.555 58.100 -0.445 0.000 1.050 1583 Y CB 0.569 38.960 38.460 -0.114 0.000 1.280 1583 Y HN 0.347 nan 8.280 nan 0.000 0.474 1584 Y N -0.834 119.449 120.300 -0.029 0.000 2.576 1584 Y HA 0.168 4.718 4.550 -0.000 0.000 0.282 1584 Y C 0.786 176.635 175.900 -0.086 0.000 1.139 1584 Y CA 0.145 58.164 58.100 -0.134 0.000 1.265 1584 Y CB -0.784 37.664 38.460 -0.021 0.000 1.376 1584 Y HN 0.805 nan 8.280 nan 0.000 0.511 1585 H N 2.836 121.981 119.070 0.126 0.000 3.276 1585 H HA 0.229 4.785 4.556 -0.000 0.000 0.247 1585 H C -0.292 175.098 175.328 0.103 0.000 0.991 1585 H CA 0.197 56.295 56.048 0.084 0.000 1.431 1585 H CB -0.918 28.900 29.762 0.093 0.000 1.548 1585 H HN 0.318 nan 8.280 nan 0.000 0.513 1586 L N 3.185 124.230 121.223 -0.297 0.000 3.146 1586 L HA -0.222 4.118 4.340 -0.000 0.000 0.581 1586 L C -0.778 176.006 176.870 -0.144 0.000 1.325 1586 L CA 0.141 54.825 54.840 -0.260 0.000 1.015 1586 L CB -2.043 39.975 42.059 -0.069 0.000 1.847 1586 L HN 0.681 nan 8.230 nan 0.000 0.806 1587 c N 1.259 119.602 118.600 -0.428 0.000 2.364 1587 c HA 0.803 5.373 4.570 -0.000 0.000 0.324 1587 c C -0.075 173.804 174.090 -0.352 0.000 1.234 1587 c CA -0.368 55.766 56.329 -0.324 0.000 1.417 1587 c CB 0.771 42.992 42.510 -0.483 0.000 2.101 1587 c HN 0.318 nan 8.230 nan 0.000 0.466 1588 Y N 4.691 124.944 120.300 -0.078 0.000 2.549 1588 Y HA 0.787 5.337 4.550 -0.000 0.000 0.339 1588 Y C 0.391 176.255 175.900 -0.060 0.000 1.053 1588 Y CA -0.953 57.114 58.100 -0.055 0.000 1.105 1588 Y CB 1.006 39.446 38.460 -0.034 0.000 1.258 1588 Y HN 0.597 nan 8.280 nan 0.000 0.478 1589 L N -0.675 120.616 121.223 0.114 0.000 3.647 1589 L HA 0.345 4.685 4.340 -0.000 0.000 0.218 1589 L C -0.454 176.436 176.870 0.034 0.000 1.339 1589 L CA -0.330 54.536 54.840 0.044 0.000 1.749 1589 L CB 0.630 42.694 42.059 0.008 0.000 1.942 1589 L HN 0.629 nan 8.230 nan 0.000 0.740 1590 C N 1.169 120.480 119.300 0.019 0.000 2.398 1590 C HA 0.180 4.640 4.460 -0.000 0.000 0.364 1590 C C 1.647 176.650 174.990 0.021 0.000 1.219 1590 C CA -0.228 58.797 59.018 0.012 0.000 2.312 1590 C CB 0.861 28.601 27.740 0.002 0.000 2.428 1590 C HN 0.753 nan 8.230 nan 0.000 0.564 1591 E N 1.783 121.994 120.200 0.018 0.000 2.472 1591 E HA -0.117 4.233 4.350 -0.000 0.000 0.200 1591 E C 0.259 176.867 176.600 0.013 0.000 1.046 1591 E CA 1.022 57.435 56.400 0.022 0.000 0.871 1591 E CB -0.121 29.589 29.700 0.016 0.000 0.806 1591 E HN 0.632 nan 8.360 nan 0.000 0.533 1592 N N 0.612 119.317 118.700 0.007 0.000 2.291 1592 N HA 0.219 4.959 4.740 -0.000 0.000 0.244 1592 N C -1.010 174.499 175.510 -0.002 0.000 1.216 1592 N CA 0.114 53.165 53.050 0.001 0.000 0.879 1592 N CB 1.712 40.199 38.487 -0.001 0.000 1.167 1592 N HN 0.132 nan 8.380 nan 0.000 0.515 1593 A N 0.932 123.751 122.820 -0.002 0.000 2.285 1593 A HA 0.463 4.783 4.320 -0.000 0.000 0.310 1593 A C -0.033 177.542 177.584 -0.015 0.000 1.266 1593 A CA -0.522 51.512 52.037 -0.005 0.000 0.832 1593 A CB 1.193 20.194 19.000 0.001 0.000 1.163 1593 A HN 0.078 nan 8.150 nan 0.000 0.499 1594 E N 1.251 121.441 120.200 -0.017 0.000 2.250 1594 E HA 0.619 4.969 4.350 -0.000 0.000 0.269 1594 E C -0.528 176.059 176.600 -0.023 0.000 1.018 1594 E CA -0.989 55.394 56.400 -0.029 0.000 0.873 1594 E CB 1.053 30.736 29.700 -0.028 0.000 1.134 1594 E HN 0.603 nan 8.360 nan 0.000 0.403 1595 R N -0.011 120.469 120.500 -0.034 0.000 3.390 1595 R HA -0.088 4.252 4.340 -0.000 0.000 0.280 1595 R C -0.609 175.710 176.300 0.031 0.000 1.126 1595 R CA -0.015 56.072 56.100 -0.021 0.000 0.757 1595 R CB -2.310 27.981 30.300 -0.015 0.000 1.296 1595 R HN 0.440 nan 8.270 nan 0.000 0.431 1596 S N 0.013 115.717 115.700 0.008 0.000 2.686 1596 S HA 0.836 5.306 4.470 -0.000 0.000 0.270 1596 S C 0.184 174.815 174.600 0.052 0.000 1.194 1596 S CA -0.138 58.072 58.200 0.017 0.000 0.990 1596 S CB 1.839 65.013 63.200 -0.043 0.000 1.029 1596 S HN 0.529 nan 8.310 nan 0.000 0.560 1597 A N 0.334 123.131 122.820 -0.038 0.000 2.518 1597 A HA 0.561 4.881 4.320 -0.000 0.000 0.295 1597 A C -0.849 176.590 177.584 -0.241 0.000 1.052 1597 A CA -0.645 51.328 52.037 -0.106 0.000 0.824 1597 A CB 0.153 18.992 19.000 -0.268 0.000 1.325 1597 A HN 0.753 nan 8.150 nan 0.000 0.394 1598 c N 2.020 120.401 118.600 -0.364 0.000 2.486 1598 c HA 0.964 5.534 4.570 -0.000 0.000 0.348 1598 c C 0.028 174.139 174.090 0.034 0.000 1.203 1598 c CA -0.305 55.886 56.329 -0.230 0.000 1.911 1598 c CB 0.917 43.252 42.510 -0.292 0.000 2.340 1598 c HN 0.981 nan 8.230 nan 0.000 0.511 1599 I N -1.356 119.294 120.570 0.135 0.000 3.066 1599 I HA 0.562 4.732 4.170 -0.000 0.000 0.307 1599 I C -2.136 174.054 176.117 0.121 0.000 1.366 1599 I CA -0.768 60.658 61.300 0.210 0.000 0.972 1599 I CB 1.608 39.627 38.000 0.033 0.000 1.307 1599 I HN 0.476 nan 8.210 nan 0.000 0.470 1600 Y N 2.583 122.896 120.300 0.022 0.000 2.352 1600 Y HA 0.717 5.266 4.550 -0.000 0.000 0.339 1600 Y C 1.115 177.000 175.900 -0.025 0.000 0.992 1600 Y CA 0.555 58.649 58.100 -0.010 0.000 1.100 1600 Y CB 1.415 39.851 38.460 -0.039 0.000 1.192 1600 Y HN 1.103 nan 8.280 nan 0.000 0.458 1601 G N 2.118 110.944 108.800 0.044 0.000 2.611 1601 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.301 1601 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.301 1601 G C 0.993 175.860 174.900 -0.055 0.000 1.233 1601 G CA 0.434 45.515 45.100 -0.032 0.000 0.993 1601 G HN 1.917 nan 8.290 nan 0.000 0.553 1602 G N -2.671 106.095 108.800 -0.056 0.000 2.198 1602 G HA2 0.119 4.079 3.960 -0.000 0.000 0.260 1602 G HA3 0.119 4.079 3.960 -0.000 0.000 0.260 1602 G C 0.222 175.104 174.900 -0.030 0.000 1.025 1602 G CA 1.077 46.151 45.100 -0.042 0.000 0.769 1602 G HN 1.876 nan 8.290 nan 0.000 0.507 1603 V N 1.017 120.900 119.914 -0.053 0.000 2.409 1603 V HA 0.839 4.959 4.120 -0.000 0.000 0.291 1603 V C 0.375 176.567 176.094 0.164 0.000 1.020 1603 V CA 0.122 62.418 62.300 -0.007 0.000 0.848 1603 V CB 1.751 33.482 31.823 -0.153 0.000 0.990 1603 V HN 0.892 nan 8.190 nan 0.000 0.430 1604 T N 0.897 115.595 114.554 0.239 0.000 2.933 1604 T HA 0.468 4.818 4.350 -0.000 0.000 0.305 1604 T C -0.401 174.422 174.700 0.204 0.000 1.092 1604 T CA -0.944 61.313 62.100 0.261 0.000 1.008 1604 T CB 1.441 70.380 68.868 0.118 0.000 1.102 1604 T HN 0.428 nan 8.240 nan 0.000 0.469 1605 N N 1.601 120.376 118.700 0.126 0.000 2.265 1605 N HA -0.044 4.696 4.740 -0.000 0.000 0.231 1605 N C 0.687 176.250 175.510 0.088 0.000 1.266 1605 N CA -0.009 53.062 53.050 0.035 0.000 0.862 1605 N CB 0.468 38.931 38.487 -0.041 0.000 1.100 1605 N HN 0.767 nan 8.380 nan 0.000 0.439 1606 H N 0.752 119.834 119.070 0.020 0.000 2.320 1606 H HA -0.009 4.547 4.556 -0.000 0.000 0.318 1606 H C -0.049 175.309 175.328 0.050 0.000 1.098 1606 H CA 0.401 56.475 56.048 0.044 0.000 1.569 1606 H CB 0.077 29.871 29.762 0.054 0.000 1.506 1606 H HN 0.669 nan 8.280 nan 0.000 0.632 1607 E N 1.925 122.356 120.200 0.386 0.000 2.493 1607 E HA 0.106 4.456 4.350 -0.000 0.000 0.255 1607 E C 0.254 176.915 176.600 0.101 0.000 0.999 1607 E CA 0.670 57.222 56.400 0.253 0.000 0.934 1607 E CB -0.350 29.445 29.700 0.158 0.000 0.940 1607 E HN 0.698 nan 8.360 nan 0.000 0.473 1608 G N 3.828 112.669 108.800 0.069 0.000 2.417 1608 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.291 1608 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.291 1608 G C 0.197 175.111 174.900 0.023 0.000 1.094 1608 G CA 0.471 45.592 45.100 0.035 0.000 1.146 1608 G HN 0.810 nan 8.290 nan 0.000 0.519 1609 N N -1.179 117.533 118.700 0.020 0.000 1.861 1609 N HA -0.056 4.684 4.740 -0.000 0.000 0.237 1609 N C -0.114 175.413 175.510 0.029 0.000 1.457 1609 N CA 0.439 53.496 53.050 0.012 0.000 0.707 1609 N CB -0.078 38.407 38.487 -0.002 0.000 1.074 1609 N HN 0.758 nan 8.380 nan 0.000 0.595 1610 H N 1.526 120.533 119.070 -0.105 0.000 2.488 1610 H HA 0.424 4.980 4.556 -0.000 0.000 0.322 1610 H C -0.061 175.227 175.328 -0.066 0.000 1.078 1610 H CA -0.621 55.358 56.048 -0.114 0.000 1.260 1610 H CB 0.839 30.488 29.762 -0.190 0.000 1.425 1610 H HN 0.009 nan 8.280 nan 0.000 0.471 1611 L N 3.297 124.662 121.223 0.235 0.000 2.543 1611 L HA 0.064 4.404 4.340 -0.000 0.000 0.231 1611 L C 1.436 178.297 176.870 -0.017 0.000 1.194 1611 L CA -0.541 54.342 54.840 0.072 0.000 0.823 1611 L CB 0.703 42.797 42.059 0.059 0.000 1.374 1611 L HN 0.762 nan 8.230 nan 0.000 0.507 1612 E N 0.254 120.438 120.200 -0.027 0.000 2.035 1612 E HA 0.124 4.474 4.350 -0.000 0.000 0.191 1612 E C -0.188 176.403 176.600 -0.014 0.000 0.966 1612 E CA 0.851 57.223 56.400 -0.047 0.000 0.823 1612 E CB 0.147 29.826 29.700 -0.034 0.000 0.791 1612 E HN 0.232 nan 8.360 nan 0.000 0.459 1613 I N 1.998 122.567 120.570 -0.001 0.000 2.377 1613 I HA 0.206 4.376 4.170 -0.000 0.000 0.293 1613 I C -2.354 173.770 176.117 0.012 0.000 0.987 1613 I CA -2.688 58.616 61.300 0.006 0.000 1.185 1613 I CB 1.118 39.117 38.000 -0.002 0.000 1.341 1613 I HN -0.187 nan 8.210 nan 0.000 0.455 1614 P HA 0.002 nan 4.420 nan 0.000 0.260 1614 P C -0.752 176.542 177.300 -0.010 0.000 1.207 1614 P CA -0.266 62.837 63.100 0.005 0.000 0.780 1614 P CB 0.164 31.867 31.700 0.004 0.000 0.789 1615 K N 4.658 125.048 120.400 -0.016 0.000 2.315 1615 K HA 0.099 4.419 4.320 -0.000 0.000 0.291 1615 K C -0.125 176.451 176.600 -0.041 0.000 1.074 1615 K CA 0.091 56.363 56.287 -0.026 0.000 0.936 1615 K CB -0.031 32.456 32.500 -0.023 0.000 1.049 1615 K HN 0.227 nan 8.250 nan 0.000 0.471 1616 K N 4.298 124.669 120.400 -0.047 0.000 2.237 1616 K HA 0.293 4.613 4.320 -0.000 0.000 0.270 1616 K C -0.090 176.456 176.600 -0.090 0.000 1.015 1616 K CA -0.292 55.955 56.287 -0.068 0.000 0.949 1616 K CB 0.801 33.262 32.500 -0.065 0.000 0.976 1616 K HN 0.531 nan 8.250 nan 0.000 0.472 1617 I N 1.936 122.430 120.570 -0.126 0.000 2.509 1617 I HA 0.177 4.347 4.170 -0.000 0.000 0.293 1617 I C -0.446 175.532 176.117 -0.232 0.000 1.020 1617 I CA -1.270 59.939 61.300 -0.153 0.000 1.088 1617 I CB 2.137 40.052 38.000 -0.142 0.000 1.267 1617 I HN 0.208 nan 8.210 nan 0.000 0.430 1618 V N 6.593 126.377 119.914 -0.218 0.000 2.498 1618 V HA 0.240 4.360 4.120 -0.000 0.000 0.279 1618 V C 0.031 175.916 176.094 -0.348 0.000 1.048 1618 V CA -0.513 61.624 62.300 -0.273 0.000 0.967 1618 V CB 1.468 33.182 31.823 -0.181 0.000 0.988 1618 V HN 0.383 nan 8.190 nan 0.000 0.473 1619 V N 5.648 125.238 119.914 -0.540 0.000 2.350 1619 V HA 0.324 4.444 4.120 -0.000 0.000 0.285 1619 V C 0.154 176.041 176.094 -0.345 0.000 1.014 1619 V CA -0.956 61.013 62.300 -0.551 0.000 0.831 1619 V CB 1.284 32.522 31.823 -0.975 0.000 1.000 1619 V HN 0.812 nan 8.190 nan 0.000 0.433 1620 K N 4.056 124.323 120.400 -0.221 0.000 2.310 1620 K HA 0.484 4.804 4.320 -0.000 0.000 0.290 1620 K C -0.402 176.092 176.600 -0.176 0.000 1.077 1620 K CA -0.259 55.931 56.287 -0.161 0.000 0.922 1620 K CB 1.388 33.792 32.500 -0.161 0.000 1.057 1620 K HN 0.456 nan 8.250 nan 0.000 0.479 1621 V N 1.773 121.632 119.914 -0.091 0.000 2.997 1621 V HA 0.281 4.401 4.120 -0.000 0.000 0.311 1621 V C 0.071 176.020 176.094 -0.242 0.000 1.066 1621 V CA -0.527 61.706 62.300 -0.112 0.000 1.039 1621 V CB 1.791 33.642 31.823 0.048 0.000 1.081 1621 V HN 0.731 nan 8.190 nan 0.000 0.467 1622 S N 2.577 118.095 115.700 -0.304 0.000 2.680 1622 S HA 0.529 4.999 4.470 -0.000 0.000 0.262 1622 S C -0.771 173.752 174.600 -0.129 0.000 1.138 1622 S CA -0.327 57.694 58.200 -0.300 0.000 1.072 1622 S CB 0.766 63.584 63.200 -0.638 0.000 1.097 1622 S HN 0.503 nan 8.310 nan 0.000 0.468 1623 I N 2.866 123.419 120.570 -0.029 0.000 2.337 1623 I HA 0.307 4.477 4.170 -0.000 0.000 0.285 1623 I C -0.684 175.455 176.117 0.036 0.000 1.041 1623 I CA -0.314 61.019 61.300 0.055 0.000 1.199 1623 I CB 0.625 38.686 38.000 0.101 0.000 1.370 1623 I HN 0.543 nan 8.210 nan 0.000 0.470 1624 D N 5.521 125.950 120.400 0.048 0.000 2.800 1624 D HA -0.141 4.499 4.640 -0.000 0.000 0.248 1624 D C 1.036 177.352 176.300 0.027 0.000 1.091 1624 D CA 1.450 55.472 54.000 0.037 0.000 0.746 1624 D CB -1.020 39.792 40.800 0.020 0.000 1.062 1624 D HN 1.033 nan 8.370 nan 0.000 0.431 1625 G N -0.554 108.270 108.800 0.040 0.000 2.609 1625 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.235 1625 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.235 1625 G C 0.625 175.527 174.900 0.003 0.000 1.177 1625 G CA 0.502 45.623 45.100 0.036 0.000 0.707 1625 G HN 0.890 nan 8.290 nan 0.000 0.513 1626 I N -0.803 119.761 120.570 -0.010 0.000 2.532 1626 I HA 0.580 4.750 4.170 -0.000 0.000 0.292 1626 I C 0.593 176.677 176.117 -0.054 0.000 1.014 1626 I CA -0.549 60.736 61.300 -0.025 0.000 1.340 1626 I CB 1.425 39.416 38.000 -0.014 0.000 1.422 1626 I HN 0.152 nan 8.210 nan 0.000 0.528 1627 Q N 3.860 123.623 119.800 -0.063 0.000 3.150 1627 Q HA 0.177 4.517 4.340 -0.000 0.000 0.297 1627 Q C 0.542 176.517 176.000 -0.042 0.000 1.382 1627 Q CA -0.266 55.487 55.803 -0.083 0.000 1.059 1627 Q CB 0.481 29.163 28.738 -0.093 0.000 1.559 1627 Q HN 0.962 nan 8.270 nan 0.000 0.548 1628 S N 0.913 116.598 115.700 -0.025 0.000 2.381 1628 S HA -0.185 4.285 4.470 -0.000 0.000 0.230 1628 S C 0.676 175.281 174.600 0.008 0.000 1.052 1628 S CA 1.821 60.019 58.200 -0.004 0.000 1.068 1628 S CB -0.247 62.959 63.200 0.009 0.000 0.918 1628 S HN 0.644 nan 8.310 nan 0.000 0.448 1629 L N -3.830 117.405 121.223 0.019 0.000 2.503 1629 L HA 0.897 5.237 4.340 -0.000 0.000 0.248 1629 L C -0.818 176.100 176.870 0.079 0.000 1.126 1629 L CA -0.794 54.076 54.840 0.051 0.000 0.929 1629 L CB 1.602 43.706 42.059 0.074 0.000 1.544 1629 L HN -0.164 nan 8.230 nan 0.000 0.404 1630 S N -0.728 115.052 115.700 0.133 0.000 2.588 1630 S HA 0.918 5.388 4.470 -0.000 0.000 0.269 1630 S C -1.350 173.407 174.600 0.262 0.000 1.157 1630 S CA -0.293 57.996 58.200 0.148 0.000 0.824 1630 S CB 1.794 64.991 63.200 -0.005 0.000 1.126 1630 S HN 1.064 nan 8.310 nan 0.000 0.464 1631 F N -0.846 119.038 119.950 -0.110 0.000 3.016 1631 F HA 0.871 5.398 4.527 -0.000 0.000 0.324 1631 F C -1.803 173.861 175.800 -0.228 0.000 1.196 1631 F CA -1.082 56.804 58.000 -0.189 0.000 0.929 1631 F CB 0.196 38.979 39.000 -0.361 0.000 1.440 1631 F HN 0.373 nan 8.300 nan 0.000 0.505 1632 D N 0.857 121.107 120.400 -0.250 0.000 2.419 1632 D HA 0.754 5.394 4.640 -0.000 0.000 0.234 1632 D C -0.764 175.396 176.300 -0.234 0.000 1.014 1632 D CA -0.114 53.712 54.000 -0.290 0.000 0.919 1632 D CB 2.509 43.224 40.800 -0.141 0.000 1.366 1632 D HN 0.860 nan 8.370 nan 0.000 0.490 1633 I N -3.086 117.362 120.570 -0.205 0.000 2.827 1633 I HA 0.544 4.714 4.170 -0.000 0.000 0.298 1633 I C -0.784 175.282 176.117 -0.086 0.000 1.235 1633 I CA -0.924 60.307 61.300 -0.115 0.000 1.021 1633 I CB 2.586 40.520 38.000 -0.111 0.000 1.259 1633 I HN 0.099 nan 8.210 nan 0.000 0.427 1634 E N 1.799 121.970 120.200 -0.049 0.000 2.285 1634 E HA 0.773 5.123 4.350 -0.000 0.000 0.254 1634 E C -0.717 175.846 176.600 -0.061 0.000 1.011 1634 E CA -0.888 55.485 56.400 -0.045 0.000 0.873 1634 E CB 2.237 31.924 29.700 -0.023 0.000 1.229 1634 E HN 0.731 nan 8.360 nan 0.000 0.422 1635 T N -1.088 113.428 114.554 -0.064 0.000 2.700 1635 T HA 0.206 4.556 4.350 -0.000 0.000 0.307 1635 T C -0.983 173.674 174.700 -0.072 0.000 1.580 1635 T CA -0.559 61.479 62.100 -0.103 0.000 0.992 1635 T CB 0.872 69.673 68.868 -0.111 0.000 1.577 1635 T HN 0.491 nan 8.240 nan 0.000 0.496 1636 N N -0.056 118.576 118.700 -0.112 0.000 2.419 1636 N HA 0.164 4.904 4.740 -0.000 0.000 0.216 1636 N C -0.434 175.051 175.510 -0.042 0.000 1.118 1636 N CA -0.010 53.007 53.050 -0.055 0.000 0.850 1636 N CB 0.472 38.804 38.487 -0.257 0.000 1.292 1636 N HN 0.501 nan 8.380 nan 0.000 0.467 1637 K N 2.018 122.342 120.400 -0.126 0.000 2.379 1637 K HA 0.187 4.507 4.320 -0.000 0.000 0.284 1637 K C 0.746 177.327 176.600 -0.031 0.000 1.044 1637 K CA 0.047 56.283 56.287 -0.086 0.000 0.974 1637 K CB 1.433 33.866 32.500 -0.111 0.000 0.962 1637 K HN 0.024 nan 8.250 nan 0.000 0.474 1638 K N 1.525 121.922 120.400 -0.005 0.000 2.147 1638 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 1638 K C 0.438 177.042 176.600 0.007 0.000 1.049 1638 K CA 1.028 57.317 56.287 0.005 0.000 0.936 1638 K CB 0.109 32.616 32.500 0.011 0.000 0.722 1638 K HN 0.468 nan 8.250 nan 0.000 0.446 1639 M N 1.681 121.286 119.600 0.008 0.000 2.078 1639 M HA 0.200 4.680 4.480 -0.000 0.000 0.320 1639 M C -0.495 175.814 176.300 0.016 0.000 0.969 1639 M CA -0.820 54.494 55.300 0.024 0.000 0.929 1639 M CB 1.271 33.893 32.600 0.037 0.000 1.504 1639 M HN -0.180 nan 8.290 nan 0.000 0.419 1640 V N 1.095 121.022 119.914 0.022 0.000 2.975 1640 V HA 0.852 4.972 4.120 -0.000 0.000 0.318 1640 V C 0.379 176.496 176.094 0.039 0.000 1.077 1640 V CA -0.705 61.599 62.300 0.007 0.000 1.000 1640 V CB 1.453 33.270 31.823 -0.010 0.000 1.066 1640 V HN 0.900 nan 8.190 nan 0.000 0.452 1641 T N 0.588 115.157 114.554 0.024 0.000 2.907 1641 T HA 0.552 4.902 4.350 -0.000 0.000 0.298 1641 T C 1.281 176.007 174.700 0.044 0.000 1.017 1641 T CA 0.172 62.288 62.100 0.026 0.000 1.118 1641 T CB 1.243 70.118 68.868 0.010 0.000 0.948 1641 T HN 1.598 nan 8.240 nan 0.000 0.531 1642 A N 1.989 124.824 122.820 0.024 0.000 1.940 1642 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 1642 A C 2.398 180.026 177.584 0.074 0.000 1.176 1642 A CA 2.002 54.039 52.037 0.000 0.000 0.631 1642 A CB -1.138 17.781 19.000 -0.135 0.000 0.814 1642 A HN 1.012 nan 8.150 nan 0.000 0.446 1643 Q N -0.360 119.379 119.800 -0.101 0.000 1.998 1643 Q HA -0.301 4.039 4.340 -0.000 0.000 0.209 1643 Q C 2.009 178.009 176.000 -0.001 0.000 1.002 1643 Q CA 2.343 57.915 55.803 -0.385 0.000 0.858 1643 Q CB -0.278 28.071 28.738 -0.649 0.000 0.932 1643 Q HN 0.790 nan 8.270 nan 0.000 0.416 1644 E N -0.188 120.088 120.200 0.126 0.000 2.094 1644 E HA -0.306 4.044 4.350 -0.000 0.000 0.232 1644 E C 1.964 178.745 176.600 0.303 0.000 1.055 1644 E CA 2.390 58.960 56.400 0.284 0.000 0.923 1644 E CB -0.503 29.155 29.700 -0.069 0.000 0.815 1644 E HN 0.418 nan 8.360 nan 0.000 0.502 1645 L N 0.580 121.936 121.223 0.222 0.000 2.017 1645 L HA -0.353 3.987 4.340 -0.000 0.000 0.234 1645 L C 2.630 179.715 176.870 0.358 0.000 1.097 1645 L CA 1.928 56.925 54.840 0.262 0.000 0.816 1645 L CB -1.049 41.221 42.059 0.351 0.000 0.914 1645 L HN 0.436 nan 8.230 nan 0.000 0.444 1646 D N -1.178 119.546 120.400 0.540 0.000 2.242 1646 D HA -0.311 4.329 4.640 -0.000 0.000 0.190 1646 D C 1.881 178.474 176.300 0.490 0.000 1.012 1646 D CA 2.079 56.451 54.000 0.620 0.000 0.875 1646 D CB -0.245 41.026 40.800 0.786 0.000 0.922 1646 D HN 0.426 nan 8.370 nan 0.000 0.448 1647 Y N 1.241 121.757 120.300 0.360 0.000 2.062 1647 Y HA -0.190 4.360 4.550 -0.000 0.000 0.272 1647 Y C 2.417 178.490 175.900 0.289 0.000 1.117 1647 Y CA 2.376 60.690 58.100 0.356 0.000 1.095 1647 Y CB -0.696 37.901 38.460 0.228 0.000 0.985 1647 Y HN -0.116 nan 8.280 nan 0.000 0.479 1648 K N -0.251 120.201 120.400 0.088 0.000 2.066 1648 K HA -0.303 4.017 4.320 -0.000 0.000 0.221 1648 K C 1.953 178.540 176.600 -0.021 0.000 1.056 1648 K CA 2.741 59.002 56.287 -0.044 0.000 0.950 1648 K CB -1.030 31.561 32.500 0.151 0.000 0.726 1648 K HN 0.311 nan 8.250 nan 0.000 0.456 1649 V N 1.259 121.239 119.914 0.110 0.000 2.231 1649 V HA -0.335 3.785 4.120 -0.000 0.000 0.250 1649 V C 2.385 178.539 176.094 0.100 0.000 1.058 1649 V CA 2.082 64.505 62.300 0.205 0.000 1.022 1649 V CB -0.584 31.358 31.823 0.199 0.000 0.640 1649 V HN 0.341 nan 8.190 nan 0.000 0.445 1650 R N -0.083 120.377 120.500 -0.068 0.000 2.070 1650 R HA -0.216 4.124 4.340 -0.000 0.000 0.232 1650 R C 2.358 178.478 176.300 -0.299 0.000 1.138 1650 R CA 1.734 57.631 56.100 -0.339 0.000 0.936 1650 R CB -0.554 29.443 30.300 -0.505 0.000 0.839 1650 R HN 0.376 nan 8.270 nan 0.000 0.429 1651 K N 0.771 120.980 120.400 -0.318 0.000 2.023 1651 K HA -0.306 4.014 4.320 -0.000 0.000 0.227 1651 K C 1.825 178.319 176.600 -0.176 0.000 1.054 1651 K CA 2.140 58.237 56.287 -0.317 0.000 0.977 1651 K CB -1.153 30.998 32.500 -0.582 0.000 0.733 1651 K HN 0.156 nan 8.250 nan 0.000 0.451 1652 Y N 1.427 121.579 120.300 -0.248 0.000 1.911 1652 Y HA -0.384 4.166 4.550 -0.000 0.000 0.244 1652 Y C 2.497 178.199 175.900 -0.329 0.000 1.139 1652 Y CA 3.848 61.788 58.100 -0.267 0.000 1.070 1652 Y CB -1.430 36.842 38.460 -0.315 0.000 0.919 1652 Y HN 0.516 nan 8.280 nan 0.000 0.497 1653 T N -1.171 113.184 114.554 -0.331 0.000 2.792 1653 T HA -0.287 4.063 4.350 -0.000 0.000 0.268 1653 T C 1.879 176.361 174.700 -0.364 0.000 1.059 1653 T CA 2.151 64.007 62.100 -0.407 0.000 1.136 1653 T CB -1.124 67.558 68.868 -0.311 0.000 0.846 1653 T HN 0.523 nan 8.240 nan 0.000 0.489 1654 I N 0.992 121.365 120.570 -0.327 0.000 2.500 1654 I HA -0.038 4.132 4.170 -0.000 0.000 0.252 1654 I C 2.261 178.299 176.117 -0.133 0.000 1.142 1654 I CA 1.198 62.369 61.300 -0.216 0.000 1.451 1654 I CB -0.240 37.658 38.000 -0.171 0.000 1.093 1654 I HN 0.190 nan 8.210 nan 0.000 0.430 1655 D N 0.350 120.628 120.400 -0.203 0.000 2.301 1655 D HA -0.012 4.628 4.640 -0.000 0.000 0.206 1655 D C 1.557 177.713 176.300 -0.240 0.000 0.979 1655 D CA 0.746 54.644 54.000 -0.170 0.000 0.874 1655 D CB 0.063 40.771 40.800 -0.155 0.000 0.968 1655 D HN 0.341 nan 8.370 nan 0.000 0.510 1656 N N 0.052 118.504 118.700 -0.414 0.000 2.348 1656 N HA 0.010 4.750 4.740 -0.000 0.000 0.183 1656 N C 0.626 175.966 175.510 -0.284 0.000 1.094 1656 N CA 0.291 53.091 53.050 -0.417 0.000 0.885 1656 N CB 0.962 39.006 38.487 -0.738 0.000 1.065 1656 N HN -0.072 nan 8.380 nan 0.000 0.472 1657 K N 1.405 121.650 120.400 -0.257 0.000 2.972 1657 K HA 0.167 4.487 4.320 -0.000 0.000 0.209 1657 K C -0.457 176.156 176.600 0.021 0.000 1.128 1657 K CA -0.261 55.969 56.287 -0.094 0.000 1.024 1657 K CB 0.738 33.182 32.500 -0.093 0.000 0.754 1657 K HN -0.093 nan 8.250 nan 0.000 0.454 1658 Q N 0.416 120.212 119.800 -0.007 0.000 2.368 1658 Q HA -0.224 4.116 4.340 -0.000 0.000 0.352 1658 Q C 0.995 177.072 176.000 0.129 0.000 1.301 1658 Q CA 0.230 56.071 55.803 0.064 0.000 1.059 1658 Q CB -1.742 27.051 28.738 0.092 0.000 1.281 1658 Q HN 0.346 nan 8.270 nan 0.000 0.406 1659 L N -0.526 120.659 121.223 -0.064 0.000 1.955 1659 L HA -0.087 4.252 4.340 -0.000 0.000 0.213 1659 L C 0.399 177.322 176.870 0.087 0.000 1.072 1659 L CA 1.933 56.642 54.840 -0.218 0.000 0.755 1659 L CB -0.026 41.642 42.059 -0.652 0.000 0.888 1659 L HN 0.496 nan 8.230 nan 0.000 0.432 1660 Y N -1.257 119.061 120.300 0.031 0.000 2.487 1660 Y HA 0.530 5.080 4.550 -0.000 0.000 0.337 1660 Y C 0.378 176.312 175.900 0.058 0.000 1.076 1660 Y CA -0.785 57.369 58.100 0.090 0.000 1.115 1660 Y CB 1.587 40.134 38.460 0.145 0.000 1.235 1660 Y HN 0.190 nan 8.280 nan 0.000 0.468 1661 T N -2.354 112.192 114.554 -0.014 0.000 2.754 1661 T HA 0.177 4.527 4.350 -0.000 0.000 0.296 1661 T C -0.627 173.540 174.700 -0.888 0.000 1.205 1661 T CA -1.148 60.610 62.100 -0.571 0.000 1.009 1661 T CB 1.401 70.134 68.868 -0.225 0.000 1.368 1661 T HN 0.554 nan 8.240 nan 0.000 0.509 1662 N N 0.822 118.967 118.700 -0.925 0.000 3.210 1662 N HA 0.395 5.135 4.740 -0.000 0.000 0.314 1662 N C 0.504 175.952 175.510 -0.104 0.000 1.291 1662 N CA 1.073 53.898 53.050 -0.375 0.000 1.202 1662 N CB -0.940 37.466 38.487 -0.134 0.000 1.475 1662 N HN 1.065 nan 8.380 nan 0.000 0.554 1663 G N 0.934 109.691 108.800 -0.071 0.000 2.439 1663 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.186 1663 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.186 1663 G C -3.044 171.877 174.900 0.035 0.000 1.260 1663 G CA -0.804 44.299 45.100 0.005 0.000 1.020 1663 G HN 0.236 nan 8.290 nan 0.000 0.470 1664 P HA 0.385 nan 4.420 nan 0.000 0.265 1664 P C -0.334 177.029 177.300 0.105 0.000 1.193 1664 P CA 0.363 63.506 63.100 0.071 0.000 0.765 1664 P CB 1.278 33.004 31.700 0.043 0.000 0.823 1665 S N 2.108 117.912 115.700 0.174 0.000 2.508 1665 S HA 0.162 4.632 4.470 -0.000 0.000 0.284 1665 S C 1.284 176.008 174.600 0.207 0.000 1.192 1665 S CA -0.676 57.689 58.200 0.275 0.000 1.070 1665 S CB 0.425 63.935 63.200 0.517 0.000 1.004 1665 S HN 0.394 nan 8.310 nan 0.000 0.493 1666 K N 3.054 123.582 120.400 0.214 0.000 2.074 1666 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 1666 K C -0.205 176.322 176.600 -0.121 0.000 1.048 1666 K CA 1.543 57.834 56.287 0.006 0.000 0.926 1666 K CB -0.148 32.323 32.500 -0.049 0.000 0.713 1666 K HN 0.678 nan 8.250 nan 0.000 0.444 1667 Y N -0.482 119.884 120.300 0.110 0.000 2.356 1667 Y HA 0.131 4.681 4.550 -0.000 0.000 0.341 1667 Y C 1.458 177.330 175.900 -0.047 0.000 1.343 1667 Y CA -0.495 57.651 58.100 0.076 0.000 1.570 1667 Y CB 0.601 39.174 38.460 0.188 0.000 1.558 1667 Y HN -0.012 nan 8.280 nan 0.000 0.557 1668 E N -0.555 119.651 120.200 0.011 0.000 2.489 1668 E HA 0.109 4.459 4.350 -0.000 0.000 0.208 1668 E C -0.749 175.617 176.600 -0.389 0.000 0.814 1668 E CA 0.613 56.891 56.400 -0.204 0.000 1.348 1668 E CB 0.607 30.254 29.700 -0.089 0.000 1.334 1668 E HN 0.608 nan 8.360 nan 0.000 0.672 1669 T N -1.610 112.849 114.554 -0.158 0.000 3.071 1669 T HA 0.788 5.138 4.350 -0.000 0.000 0.311 1669 T C -0.146 174.672 174.700 0.195 0.000 1.042 1669 T CA -0.371 61.705 62.100 -0.039 0.000 1.028 1669 T CB 1.391 70.284 68.868 0.042 0.000 1.068 1669 T HN 0.188 nan 8.240 nan 0.000 0.451 1670 G N 2.002 111.040 108.800 0.397 0.000 2.718 1670 G HA2 0.723 4.683 3.960 -0.000 0.000 0.295 1670 G HA3 0.723 4.683 3.960 -0.000 0.000 0.295 1670 G C -1.835 173.042 174.900 -0.038 0.000 1.421 1670 G CA -1.026 44.212 45.100 0.230 0.000 0.902 1670 G HN 1.340 nan 8.290 nan 0.000 0.501 1671 Y N -0.468 119.490 120.300 -0.571 0.000 2.521 1671 Y HA 0.719 5.269 4.550 -0.000 0.000 0.332 1671 Y C -1.303 174.203 175.900 -0.657 0.000 1.121 1671 Y CA -1.672 56.018 58.100 -0.683 0.000 1.037 1671 Y CB 1.364 39.725 38.460 -0.165 0.000 1.330 1671 Y HN 0.665 nan 8.280 nan 0.000 0.452 1672 I N 4.280 124.657 120.570 -0.323 0.000 2.331 1672 I HA 0.429 4.599 4.170 -0.000 0.000 0.292 1672 I C -0.827 175.468 176.117 0.296 0.000 0.998 1672 I CA -0.654 60.688 61.300 0.070 0.000 1.267 1672 I CB 0.849 39.161 38.000 0.520 0.000 1.386 1672 I HN 0.834 nan 8.210 nan 0.000 0.476 1673 K N 7.191 127.679 120.400 0.146 0.000 2.244 1673 K HA 0.432 4.752 4.320 -0.000 0.000 0.260 1673 K C -1.726 174.828 176.600 -0.077 0.000 0.951 1673 K CA -0.533 55.874 56.287 0.200 0.000 0.826 1673 K CB 1.087 33.701 32.500 0.189 0.000 1.108 1673 K HN 0.414 nan 8.250 nan 0.000 0.433 1674 F N 4.277 124.139 119.950 -0.148 0.000 2.422 1674 F HA 0.474 5.001 4.527 -0.000 0.000 0.333 1674 F C 0.206 175.765 175.800 -0.401 0.000 1.095 1674 F CA -0.766 57.037 58.000 -0.328 0.000 1.038 1674 F CB 1.298 39.952 39.000 -0.576 0.000 1.156 1674 F HN 0.268 nan 8.300 nan 0.000 0.483 1675 I N 4.481 124.968 120.570 -0.137 0.000 2.563 1675 I HA 0.271 4.441 4.170 -0.000 0.000 0.276 1675 I C -2.712 173.350 176.117 -0.091 0.000 1.074 1675 I CA -1.907 59.317 61.300 -0.127 0.000 1.124 1675 I CB 1.537 39.486 38.000 -0.085 0.000 1.225 1675 I HN 0.258 nan 8.210 nan 0.000 0.482 1676 P HA 0.088 nan 4.420 nan 0.000 0.276 1676 P C 0.655 177.936 177.300 -0.031 0.000 1.230 1676 P CA -0.554 62.518 63.100 -0.046 0.000 0.776 1676 P CB 0.924 32.598 31.700 -0.043 0.000 0.888 1677 K N 3.304 123.694 120.400 -0.016 0.000 2.362 1677 K HA -0.197 4.123 4.320 -0.000 0.000 0.202 1677 K C 0.297 176.892 176.600 -0.007 0.000 1.045 1677 K CA 2.347 58.627 56.287 -0.012 0.000 0.936 1677 K CB -0.211 32.285 32.500 -0.007 0.000 0.747 1677 K HN 0.608 nan 8.250 nan 0.000 0.467 1678 N N -1.746 116.953 118.700 -0.002 0.000 2.160 1678 N HA 0.005 4.745 4.740 -0.000 0.000 0.242 1678 N C 0.459 175.974 175.510 0.009 0.000 1.204 1678 N CA -0.449 52.603 53.050 0.004 0.000 0.813 1678 N CB -0.074 38.419 38.487 0.010 0.000 1.384 1678 N HN -0.165 nan 8.380 nan 0.000 0.476 1679 K N 1.164 121.572 120.400 0.013 0.000 2.462 1679 K HA 0.211 4.531 4.320 -0.000 0.000 0.257 1679 K C -0.286 176.323 176.600 0.013 0.000 1.062 1679 K CA -0.052 56.251 56.287 0.027 0.000 0.923 1679 K CB 0.169 32.699 32.500 0.050 0.000 1.210 1679 K HN 0.245 nan 8.250 nan 0.000 0.502 1680 E N -0.127 120.095 120.200 0.036 0.000 2.318 1680 E HA 0.221 4.571 4.350 -0.000 0.000 0.265 1680 E C -0.594 175.990 176.600 -0.027 0.000 1.069 1680 E CA -0.668 55.751 56.400 0.032 0.000 0.893 1680 E CB 1.099 30.847 29.700 0.079 0.000 1.076 1680 E HN 0.622 nan 8.360 nan 0.000 0.414 1681 S N 1.094 116.774 115.700 -0.035 0.000 2.632 1681 S HA 0.620 5.090 4.470 -0.000 0.000 0.271 1681 S C -0.437 174.164 174.600 0.002 0.000 1.260 1681 S CA -0.741 57.383 58.200 -0.127 0.000 1.010 1681 S CB 0.304 63.479 63.200 -0.042 0.000 0.965 1681 S HN 0.469 nan 8.310 nan 0.000 0.534 1682 F N -2.203 117.819 119.950 0.120 0.000 2.711 1682 F HA 0.883 5.410 4.527 -0.000 0.000 0.313 1682 F C -1.378 174.486 175.800 0.106 0.000 1.141 1682 F CA -1.768 56.262 58.000 0.051 0.000 0.941 1682 F CB 0.573 39.499 39.000 -0.123 0.000 1.349 1682 F HN 0.847 nan 8.300 nan 0.000 0.464 1683 W N -0.367 121.068 121.300 0.226 0.000 3.018 1683 W HA 0.806 5.466 4.660 -0.000 0.000 0.352 1683 W C -2.659 173.894 176.519 0.056 0.000 1.230 1683 W CA -2.241 55.150 57.345 0.076 0.000 1.162 1683 W CB 1.007 30.522 29.460 0.092 0.000 1.483 1683 W HN 0.648 nan 8.180 nan 0.000 0.584 1684 F N 0.961 121.218 119.950 0.512 0.000 2.578 1684 F HA 0.186 4.713 4.527 -0.000 0.000 0.311 1684 F C 0.078 176.175 175.800 0.495 0.000 1.094 1684 F CA -1.049 57.125 58.000 0.291 0.000 0.923 1684 F CB 2.280 41.485 39.000 0.341 0.000 1.230 1684 F HN 0.077 nan 8.300 nan 0.000 0.450 1685 D N 2.751 123.498 120.400 0.578 0.000 2.277 1685 D HA 0.150 4.790 4.640 -0.000 0.000 0.249 1685 D C 0.652 177.282 176.300 0.550 0.000 1.134 1685 D CA -0.011 54.277 54.000 0.481 0.000 0.863 1685 D CB 0.805 41.682 40.800 0.128 0.000 1.143 1685 D HN 0.530 nan 8.370 nan 0.000 0.458 1686 F N 2.410 122.568 119.950 0.346 0.000 2.583 1686 F HA -0.075 4.452 4.527 -0.000 0.000 0.297 1686 F C 0.407 175.910 175.800 -0.494 0.000 1.131 1686 F CA 0.265 58.278 58.000 0.020 0.000 1.467 1686 F CB 0.203 39.160 39.000 -0.071 0.000 1.097 1686 F HN 0.200 nan 8.300 nan 0.000 0.586 1687 F N 0.300 120.345 119.950 0.158 0.000 2.529 1687 F HA 0.378 4.905 4.527 -0.000 0.000 0.320 1687 F C -2.103 173.582 175.800 -0.192 0.000 1.118 1687 F CA -3.361 54.580 58.000 -0.097 0.000 0.915 1687 F CB 0.874 39.905 39.000 0.052 0.000 1.161 1687 F HN -0.345 nan 8.300 nan 0.000 0.445 1688 P HA 0.081 nan 4.420 nan 0.000 0.282 1688 P C -0.525 176.902 177.300 0.210 0.000 1.286 1688 P CA -0.252 62.649 63.100 -0.331 0.000 0.777 1688 P CB 0.954 31.908 31.700 -1.243 0.000 1.184 1689 E N 0.139 120.449 120.200 0.183 0.000 2.392 1689 E HA 0.032 4.382 4.350 -0.000 0.000 0.256 1689 E C -1.546 175.160 176.600 0.177 0.000 1.145 1689 E CA -1.321 55.116 56.400 0.061 0.000 0.929 1689 E CB -0.434 29.290 29.700 0.040 0.000 0.998 1689 E HN 0.333 nan 8.360 nan 0.000 0.442 1690 P HA -0.197 nan 4.420 nan 0.000 0.216 1690 P C -0.614 176.806 177.300 0.200 0.000 1.157 1690 P CA 1.547 64.730 63.100 0.138 0.000 0.880 1690 P CB 0.250 31.988 31.700 0.063 0.000 0.791 1691 E N -1.011 119.281 120.200 0.153 0.000 2.155 1691 E HA 0.453 4.803 4.350 -0.000 0.000 0.264 1691 E C -0.546 176.133 176.600 0.132 0.000 0.886 1691 E CA -0.670 55.772 56.400 0.070 0.000 0.752 1691 E CB 0.977 30.681 29.700 0.008 0.000 1.133 1691 E HN 0.096 nan 8.360 nan 0.000 0.414 1692 F N -0.496 119.462 119.950 0.012 0.000 2.869 1692 F HA 0.748 5.275 4.527 -0.000 0.000 0.325 1692 F C -0.873 174.947 175.800 0.033 0.000 1.184 1692 F CA -0.938 57.075 58.000 0.022 0.000 0.951 1692 F CB 1.360 40.367 39.000 0.010 0.000 1.421 1692 F HN 0.190 nan 8.300 nan 0.000 0.501 1693 T N -2.308 112.392 114.554 0.243 0.000 2.916 1693 T HA 0.318 4.668 4.350 -0.000 0.000 0.305 1693 T C -0.044 174.880 174.700 0.373 0.000 1.119 1693 T CA -0.636 61.566 62.100 0.170 0.000 1.008 1693 T CB 1.994 70.947 68.868 0.142 0.000 1.129 1693 T HN 0.836 nan 8.240 nan 0.000 0.480 1694 Q N 1.364 121.354 119.800 0.317 0.000 1.998 1694 Q HA -0.200 4.140 4.340 -0.000 0.000 0.209 1694 Q C 2.546 178.497 176.000 -0.082 0.000 1.002 1694 Q CA 2.490 58.411 55.803 0.198 0.000 0.858 1694 Q CB -0.551 28.307 28.738 0.200 0.000 0.932 1694 Q HN 0.991 nan 8.270 nan 0.000 0.416 1695 S N 0.839 116.443 115.700 -0.161 0.000 2.413 1695 S HA -0.273 4.197 4.470 -0.000 0.000 0.237 1695 S C 1.832 176.284 174.600 -0.246 0.000 1.044 1695 S CA 1.714 59.670 58.200 -0.406 0.000 1.024 1695 S CB -0.291 62.978 63.200 0.115 0.000 0.829 1695 S HN 0.234 nan 8.310 nan 0.000 0.475 1696 K N 0.345 120.701 120.400 -0.073 0.000 2.098 1696 K HA -0.058 4.262 4.320 -0.000 0.000 0.203 1696 K C 2.028 178.545 176.600 -0.138 0.000 1.051 1696 K CA 1.111 57.364 56.287 -0.056 0.000 0.957 1696 K CB -0.783 31.760 32.500 0.073 0.000 0.738 1696 K HN 0.484 nan 8.250 nan 0.000 0.447 1697 Y N 2.278 122.454 120.300 -0.207 0.000 2.114 1697 Y HA -0.086 4.464 4.550 -0.000 0.000 0.284 1697 Y C 2.003 177.593 175.900 -0.517 0.000 1.143 1697 Y CA 1.569 59.497 58.100 -0.286 0.000 1.135 1697 Y CB -0.569 37.737 38.460 -0.256 0.000 0.980 1697 Y HN -0.019 nan 8.280 nan 0.000 0.499 1698 L N 0.184 120.953 121.223 -0.756 0.000 2.450 1698 L HA -0.286 4.054 4.340 -0.000 0.000 0.225 1698 L C 2.269 178.316 176.870 -1.372 0.000 1.145 1698 L CA 1.119 55.285 54.840 -1.123 0.000 0.801 1698 L CB -0.688 40.878 42.059 -0.821 0.000 0.924 1698 L HN 0.392 nan 8.230 nan 0.000 0.447 1699 M N 0.069 118.915 119.600 -1.257 0.000 2.530 1699 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 1699 M C 2.119 178.018 176.300 -0.669 0.000 1.067 1699 M CA 1.467 56.165 55.300 -1.004 0.000 1.071 1699 M CB -0.537 31.771 32.600 -0.487 0.000 1.405 1699 M HN 0.402 nan 8.290 nan 0.000 0.478 1700 I N -2.980 117.056 120.570 -0.889 0.000 2.850 1700 I HA -0.223 3.947 4.170 -0.000 0.000 0.266 1700 I C 1.071 176.759 176.117 -0.715 0.000 1.257 1700 I CA 1.427 62.196 61.300 -0.885 0.000 1.465 1700 I CB -0.757 36.482 38.000 -1.268 0.000 1.091 1700 I HN 0.278 nan 8.210 nan 0.000 0.467 1701 Y N 0.845 120.820 120.300 -0.542 0.000 2.467 1701 Y HA 0.202 4.752 4.550 -0.000 0.000 0.250 1701 Y C 2.389 178.197 175.900 -0.153 0.000 1.155 1701 Y CA -0.546 57.347 58.100 -0.344 0.000 1.249 1701 Y CB 0.215 38.519 38.460 -0.260 0.000 1.146 1701 Y HN 0.086 nan 8.280 nan 0.000 0.524 1702 K N 1.535 121.951 120.400 0.028 0.000 2.009 1702 K HA -0.229 4.091 4.320 -0.000 0.000 0.210 1702 K C 1.459 178.068 176.600 0.015 0.000 1.049 1702 K CA 2.266 58.619 56.287 0.111 0.000 0.929 1702 K CB -0.232 32.355 32.500 0.144 0.000 0.714 1702 K HN 0.367 nan 8.250 nan 0.000 0.440 1703 D N 0.373 120.749 120.400 -0.040 0.000 2.393 1703 D HA -0.245 4.395 4.640 -0.000 0.000 0.220 1703 D C 0.438 176.707 176.300 -0.052 0.000 0.974 1703 D CA 1.154 55.121 54.000 -0.056 0.000 0.931 1703 D CB -0.948 39.794 40.800 -0.096 0.000 0.889 1703 D HN 0.418 nan 8.370 nan 0.000 0.512 1704 N N -0.276 118.397 118.700 -0.044 0.000 2.678 1704 N HA -0.300 4.440 4.740 -0.000 0.000 0.249 1704 N C -0.802 174.686 175.510 -0.038 0.000 1.119 1704 N CA 1.035 54.054 53.050 -0.051 0.000 0.718 1704 N CB -1.135 37.293 38.487 -0.099 0.000 1.060 1704 N HN 0.452 nan 8.380 nan 0.000 0.552 1705 E N -0.270 119.897 120.200 -0.054 0.000 2.653 1705 E HA 0.029 4.379 4.350 -0.000 0.000 0.264 1705 E C -0.462 176.149 176.600 0.019 0.000 0.949 1705 E CA 1.060 57.436 56.400 -0.039 0.000 0.953 1705 E CB 0.362 29.966 29.700 -0.161 0.000 0.925 1705 E HN 0.284 nan 8.360 nan 0.000 0.475 1706 T N 4.015 118.608 114.554 0.065 0.000 2.906 1706 T HA 0.705 5.055 4.350 -0.000 0.000 0.295 1706 T C -1.242 173.524 174.700 0.110 0.000 1.061 1706 T CA -0.717 61.433 62.100 0.084 0.000 1.000 1706 T CB 0.758 69.677 68.868 0.085 0.000 1.103 1706 T HN 0.467 nan 8.240 nan 0.000 0.486 1707 L N -0.606 120.679 121.223 0.104 0.000 2.653 1707 L HA 0.715 5.055 4.340 -0.000 0.000 0.257 1707 L C -1.161 175.753 176.870 0.073 0.000 0.969 1707 L CA -1.040 53.860 54.840 0.100 0.000 0.869 1707 L CB 0.990 43.128 42.059 0.133 0.000 1.439 1707 L HN 0.498 nan 8.230 nan 0.000 0.414 1708 D N 1.558 121.990 120.400 0.054 0.000 2.401 1708 D HA 0.149 4.789 4.640 -0.000 0.000 0.254 1708 D C 1.169 177.487 176.300 0.029 0.000 1.192 1708 D CA 0.422 54.443 54.000 0.035 0.000 0.885 1708 D CB 0.932 41.747 40.800 0.025 0.000 1.147 1708 D HN 0.750 nan 8.370 nan 0.000 0.478 1709 N N 4.491 123.203 118.700 0.019 0.000 2.028 1709 N HA -0.287 4.453 4.740 -0.000 0.000 0.194 1709 N C 1.472 176.978 175.510 -0.006 0.000 1.050 1709 N CA 1.011 54.065 53.050 0.007 0.000 0.848 1709 N CB -0.446 38.037 38.487 -0.007 0.000 1.038 1709 N HN 0.331 nan 8.380 nan 0.000 0.423 1710 K N 0.731 121.127 120.400 -0.007 0.000 2.184 1710 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 1710 K C 1.911 178.502 176.600 -0.015 0.000 1.048 1710 K CA 2.616 58.896 56.287 -0.012 0.000 0.931 1710 K CB -0.723 31.773 32.500 -0.006 0.000 0.718 1710 K HN 0.701 nan 8.250 nan 0.000 0.465 1711 T N -4.433 110.116 114.554 -0.009 0.000 3.000 1711 T HA 0.259 4.609 4.350 -0.000 0.000 0.248 1711 T C 0.778 175.467 174.700 -0.018 0.000 1.034 1711 T CA -0.200 61.893 62.100 -0.012 0.000 1.060 1711 T CB 0.036 68.901 68.868 -0.005 0.000 0.983 1711 T HN -0.015 nan 8.240 nan 0.000 0.482 1712 S N 1.847 117.540 115.700 -0.011 0.000 2.593 1712 S HA 0.431 4.901 4.470 -0.000 0.000 0.269 1712 S C -0.244 174.327 174.600 -0.048 0.000 1.334 1712 S CA -0.579 57.611 58.200 -0.016 0.000 1.015 1712 S CB 0.817 64.032 63.200 0.025 0.000 0.912 1712 S HN 0.518 nan 8.310 nan 0.000 0.541 1713 Q N 0.371 120.127 119.800 -0.072 0.000 2.451 1713 Q HA 0.626 4.966 4.340 -0.000 0.000 0.281 1713 Q C -1.179 174.713 176.000 -0.180 0.000 1.099 1713 Q CA -0.598 55.137 55.803 -0.114 0.000 0.806 1713 Q CB 2.124 30.805 28.738 -0.095 0.000 1.419 1713 Q HN 0.544 nan 8.270 nan 0.000 0.427 1714 I N 0.854 121.286 120.570 -0.231 0.000 2.608 1714 I HA 0.418 4.588 4.170 -0.000 0.000 0.295 1714 I C -0.741 175.240 176.117 -0.226 0.000 1.049 1714 I CA -0.596 60.505 61.300 -0.332 0.000 1.063 1714 I CB 2.153 39.903 38.000 -0.417 0.000 1.248 1714 I HN 0.476 nan 8.210 nan 0.000 0.424 1715 E N 4.792 124.894 120.200 -0.163 0.000 2.275 1715 E HA 0.558 4.908 4.350 -0.000 0.000 0.270 1715 E C -1.545 175.058 176.600 0.005 0.000 0.882 1715 E CA -0.673 55.697 56.400 -0.050 0.000 0.758 1715 E CB 3.345 33.147 29.700 0.170 0.000 1.195 1715 E HN 0.197 nan 8.360 nan 0.000 0.419 1716 V N 2.977 122.817 119.914 -0.124 0.000 2.628 1716 V HA 0.463 4.583 4.120 -0.000 0.000 0.306 1716 V C -1.250 174.654 176.094 -0.316 0.000 1.045 1716 V CA -0.766 61.470 62.300 -0.108 0.000 0.905 1716 V CB 1.011 32.847 31.823 0.021 0.000 0.997 1716 V HN 0.557 nan 8.190 nan 0.000 0.436 1717 Y N 4.108 124.059 120.300 -0.583 0.000 2.425 1717 Y HA 0.818 5.368 4.550 -0.000 0.000 0.344 1717 Y C -0.204 175.479 175.900 -0.361 0.000 0.969 1717 Y CA -0.967 56.833 58.100 -0.500 0.000 1.052 1717 Y CB 1.830 39.843 38.460 -0.745 0.000 1.215 1717 Y HN 0.396 nan 8.280 nan 0.000 0.451 1718 L N 1.545 122.773 121.223 0.009 0.000 2.409 1718 L HA 0.793 5.133 4.340 -0.000 0.000 0.255 1718 L C -0.804 176.183 176.870 0.196 0.000 1.027 1718 L CA -1.152 53.776 54.840 0.147 0.000 0.834 1718 L CB 2.938 45.127 42.059 0.218 0.000 1.426 1718 L HN 0.667 nan 8.230 nan 0.000 0.411 1719 T N -4.054 110.644 114.554 0.241 0.000 2.847 1719 T HA 0.244 4.594 4.350 -0.000 0.000 0.291 1719 T C 0.381 175.130 174.700 0.083 0.000 0.998 1719 T CA -0.558 61.623 62.100 0.135 0.000 0.967 1719 T CB 1.413 70.331 68.868 0.083 0.000 0.954 1719 T HN 0.543 nan 8.240 nan 0.000 0.441 1720 T N 1.531 116.078 114.554 -0.013 0.000 3.051 1720 T HA 0.006 4.356 4.350 -0.000 0.000 0.269 1720 T C 1.185 175.822 174.700 -0.104 0.000 1.127 1720 T CA 0.472 62.480 62.100 -0.153 0.000 1.107 1720 T CB -0.304 68.481 68.868 -0.139 0.000 0.898 1720 T HN 0.645 nan 8.240 nan 0.000 0.517 1721 K N 0.000 120.373 120.400 -0.044 0.000 2.780 1721 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1721 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 1721 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 1721 K HN 0.000 nan 8.250 nan 0.000 0.543