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 3pve_1_B DATA FIRST_RESID 1454 DATA SEQUENCE SRPFLADFNG FSYLELKGLH TFXXXXXXKM ALEMVFLARG PSGLLLYNGQ DATA SEQUENCE KTDGKGDFVS LALHNRHLEF RYDLGKGAAI IRSKEPIALG TWVRVFLERN DATA SEQUENCE GRKGALQVGD GPRVLGESPV PHTMLNLKEP LYVGGAPDFS KLARGAAVAS DATA SEQUENCE GFDGAIQLVS LXXHQLLTQE HVLRAVDVAP 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 1454 S HA 0.000 nan 4.470 nan 0.000 0.327 1454 S C 0.000 174.611 174.600 0.018 0.000 1.055 1454 S CA 0.000 58.201 58.200 0.001 0.000 1.107 1454 S CB 0.000 63.207 63.200 0.012 0.000 0.593 1455 R N 0.407 120.933 120.500 0.043 0.000 2.489 1455 R HA 0.685 5.026 4.340 0.000 0.000 0.287 1455 R C -2.881 173.464 176.300 0.076 0.000 1.053 1455 R CA -1.144 54.986 56.100 0.050 0.000 1.036 1455 R CB -1.652 28.683 30.300 0.059 0.000 0.966 1455 R HN 0.604 nan 8.270 nan 0.000 0.432 1456 P HA 0.237 nan 4.420 nan 0.000 0.268 1456 P C -0.793 176.532 177.300 0.042 0.000 1.205 1456 P CA -0.028 63.047 63.100 -0.041 0.000 0.771 1456 P CB 0.287 31.945 31.700 -0.070 0.000 0.858 1457 F N 1.296 121.265 119.950 0.032 0.000 2.561 1457 F HA 0.683 5.210 4.527 0.000 0.000 0.321 1457 F C -0.972 174.865 175.800 0.062 0.000 1.065 1457 F CA -1.946 56.075 58.000 0.034 0.000 0.934 1457 F CB 0.534 39.552 39.000 0.029 0.000 1.215 1457 F HN 0.060 nan 8.300 nan 0.000 0.471 1458 L N 2.805 124.219 121.223 0.318 0.000 2.326 1458 L HA 0.778 5.118 4.340 0.000 0.000 0.278 1458 L C -0.490 176.618 176.870 0.395 0.000 1.092 1458 L CA -0.297 54.707 54.840 0.274 0.000 0.810 1458 L CB 0.925 43.100 42.059 0.194 0.000 1.153 1458 L HN 0.982 nan 8.230 nan 0.000 0.439 1459 A N 4.230 127.275 122.820 0.375 0.000 2.359 1459 A HA 0.495 4.815 4.320 0.000 0.000 0.303 1459 A C -1.336 176.309 177.584 0.103 0.000 1.066 1459 A CA -0.667 51.510 52.037 0.234 0.000 0.730 1459 A CB 0.864 20.074 19.000 0.351 0.000 1.211 1459 A HN 0.687 nan 8.150 nan 0.000 0.439 1460 D N 2.245 122.566 120.400 -0.131 0.000 2.217 1460 D HA 0.614 5.254 4.640 0.000 0.000 0.243 1460 D C -1.372 174.749 176.300 -0.298 0.000 1.054 1460 D CA 0.072 54.041 54.000 -0.052 0.000 0.838 1460 D CB 0.774 41.575 40.800 0.002 0.000 1.162 1460 D HN 0.271 nan 8.370 nan 0.000 0.472 1461 F N 2.427 122.422 119.950 0.074 0.000 2.508 1461 F HA 0.290 4.817 4.527 -0.000 0.000 0.325 1461 F C 1.303 177.071 175.800 -0.052 0.000 1.090 1461 F CA -0.878 57.161 58.000 0.065 0.000 0.945 1461 F CB 1.524 40.634 39.000 0.182 0.000 1.156 1461 F HN 0.235 nan 8.300 nan 0.000 0.463 1462 N N 0.375 119.158 118.700 0.137 0.000 2.184 1462 N HA 0.240 4.980 4.740 0.000 0.000 0.206 1462 N C 1.077 176.551 175.510 -0.060 0.000 1.151 1462 N CA 0.854 53.908 53.050 0.007 0.000 0.878 1462 N CB 1.062 39.553 38.487 0.006 0.000 1.014 1462 N HN 0.905 nan 8.380 nan 0.000 0.512 1463 G N -0.154 108.660 108.800 0.023 0.000 2.339 1463 G HA2 -0.223 3.737 3.960 0.000 0.000 0.209 1463 G HA3 -0.223 3.737 3.960 0.000 0.000 0.209 1463 G C 0.206 175.129 174.900 0.040 0.000 1.015 1463 G CA -0.130 44.922 45.100 -0.080 0.000 0.635 1463 G HN 0.216 nan 8.290 nan 0.000 0.499 1464 F N 2.992 123.047 119.950 0.174 0.000 2.735 1464 F HA 0.574 5.101 4.527 0.000 0.000 0.304 1464 F C 0.941 176.900 175.800 0.265 0.000 1.119 1464 F CA -0.669 57.459 58.000 0.213 0.000 1.280 1464 F CB 0.720 39.806 39.000 0.143 0.000 0.994 1464 F HN 0.072 nan 8.300 nan 0.000 0.520 1465 S N 0.270 116.247 115.700 0.463 0.000 2.651 1465 S HA 0.760 5.230 4.470 0.000 0.000 0.291 1465 S C -1.016 173.955 174.600 0.618 0.000 1.141 1465 S CA -0.430 58.014 58.200 0.406 0.000 1.027 1465 S CB 1.725 65.140 63.200 0.358 0.000 1.043 1465 S HN 0.303 nan 8.310 nan 0.000 0.530 1466 Y N -1.273 119.284 120.300 0.428 0.000 2.641 1466 Y HA 0.674 5.224 4.550 0.000 0.000 0.333 1466 Y C -2.085 174.085 175.900 0.450 0.000 1.174 1466 Y CA -1.403 56.985 58.100 0.481 0.000 1.057 1466 Y CB 0.504 39.155 38.460 0.318 0.000 1.322 1466 Y HN 0.440 nan 8.280 nan 0.000 0.457 1467 L N 2.667 124.298 121.223 0.681 0.000 2.317 1467 L HA 0.530 4.870 4.340 0.000 0.000 0.281 1467 L C -0.442 176.746 176.870 0.531 0.000 1.024 1467 L CA -0.720 54.418 54.840 0.496 0.000 0.810 1467 L CB 1.967 44.317 42.059 0.484 0.000 1.240 1467 L HN 0.805 nan 8.230 nan 0.000 0.427 1468 E N 3.558 124.008 120.200 0.418 0.000 2.129 1468 E HA 0.537 4.887 4.350 0.000 0.000 0.268 1468 E C -1.543 175.124 176.600 0.112 0.000 0.900 1468 E CA -0.641 55.883 56.400 0.206 0.000 0.755 1468 E CB 1.161 31.053 29.700 0.321 0.000 1.117 1468 E HN 0.354 nan 8.360 nan 0.000 0.410 1469 L N 3.077 124.316 121.223 0.027 0.000 2.303 1469 L HA 0.445 4.785 4.340 0.000 0.000 0.266 1469 L C 0.130 177.027 176.870 0.044 0.000 1.011 1469 L CA -0.830 54.072 54.840 0.104 0.000 0.818 1469 L CB 1.222 43.370 42.059 0.148 0.000 1.326 1469 L HN 0.412 nan 8.230 nan 0.000 0.435 1470 K N 0.318 120.774 120.400 0.093 0.000 2.469 1470 K HA 0.295 4.615 4.320 0.000 0.000 0.274 1470 K C 0.335 176.886 176.600 -0.081 0.000 0.983 1470 K CA 0.049 56.316 56.287 -0.033 0.000 0.974 1470 K CB 0.176 32.608 32.500 -0.113 0.000 0.913 1470 K HN 0.819 nan 8.250 nan 0.000 0.493 1471 G N 1.306 109.986 108.800 -0.200 0.000 2.606 1471 G HA2 0.055 4.016 3.960 0.000 0.000 0.252 1471 G HA3 0.055 4.016 3.960 0.000 0.000 0.252 1471 G C 1.016 175.745 174.900 -0.285 0.000 1.206 1471 G CA -0.568 44.461 45.100 -0.118 0.000 0.861 1471 G HN 0.603 nan 8.290 nan 0.000 0.561 1472 L N 0.654 121.878 121.223 0.002 0.000 2.127 1472 L HA -0.168 4.173 4.340 0.000 0.000 0.211 1472 L C 2.819 179.648 176.870 -0.069 0.000 1.089 1472 L CA 1.526 56.410 54.840 0.074 0.000 0.757 1472 L CB -0.445 41.656 42.059 0.070 0.000 0.899 1472 L HN 0.835 nan 8.230 nan 0.000 0.434 1473 H N -1.548 117.470 119.070 -0.086 0.000 2.489 1473 H HA -0.127 4.429 4.556 -0.000 0.000 0.295 1473 H C 1.701 176.889 175.328 -0.232 0.000 1.082 1473 H CA 1.625 57.600 56.048 -0.123 0.000 1.295 1473 H CB -1.009 28.691 29.762 -0.102 0.000 1.380 1473 H HN 0.258 nan 8.280 nan 0.000 0.548 1474 T N 0.572 114.486 114.554 -1.065 0.000 2.962 1474 T HA 0.022 4.372 4.350 0.000 0.000 0.270 1474 T C 0.251 174.383 174.700 -0.947 0.000 1.088 1474 T CA 0.772 62.229 62.100 -1.072 0.000 1.127 1474 T CB -0.181 67.748 68.868 -1.565 0.000 0.883 1474 T HN 0.128 nan 8.240 nan 0.000 0.493 1483 M N 0.092 119.645 119.600 -0.079 0.000 2.365 1483 M HA 0.941 5.421 4.480 0.000 0.000 0.287 1483 M C -0.870 175.349 176.300 -0.135 0.000 1.154 1483 M CA -0.382 54.865 55.300 -0.088 0.000 0.941 1483 M CB 0.760 33.302 32.600 -0.096 0.000 1.704 1483 M HN 2.469 nan 8.290 nan 0.000 0.479 1484 A N 2.653 125.400 122.820 -0.121 0.000 2.522 1484 A HA 0.810 5.130 4.320 0.000 0.000 0.285 1484 A C -1.359 176.160 177.584 -0.109 0.000 1.198 1484 A CA -0.467 51.451 52.037 -0.198 0.000 0.742 1484 A CB 0.688 19.729 19.000 0.068 0.000 1.176 1484 A HN 2.141 nan 8.150 nan 0.000 0.444 1485 L N 1.483 122.543 121.223 -0.272 0.000 2.365 1485 L HA 0.739 5.079 4.340 0.000 0.000 0.273 1485 L C -0.338 176.537 176.870 0.009 0.000 1.000 1485 L CA -0.288 54.488 54.840 -0.106 0.000 0.819 1485 L CB 1.796 43.759 42.059 -0.161 0.000 1.284 1485 L HN 0.775 nan 8.230 nan 0.000 0.418 1486 E N 5.082 125.359 120.200 0.129 0.000 2.238 1486 E HA 0.508 4.858 4.350 0.000 0.000 0.267 1486 E C -1.596 175.056 176.600 0.086 0.000 0.887 1486 E CA -0.772 55.740 56.400 0.186 0.000 0.769 1486 E CB 2.051 31.868 29.700 0.195 0.000 1.187 1486 E HN 0.663 nan 8.360 nan 0.000 0.416 1487 M N 3.913 123.580 119.600 0.111 0.000 2.501 1487 M HA 0.470 4.950 4.480 0.000 0.000 0.293 1487 M C -2.027 174.397 176.300 0.206 0.000 1.192 1487 M CA -0.810 54.569 55.300 0.132 0.000 0.886 1487 M CB 2.059 34.724 32.600 0.108 0.000 1.710 1487 M HN 0.341 nan 8.290 nan 0.000 0.457 1488 V N 5.229 125.276 119.914 0.222 0.000 2.531 1488 V HA 0.706 4.826 4.120 0.000 0.000 0.301 1488 V C -1.035 175.326 176.094 0.445 0.000 1.034 1488 V CA -0.457 61.986 62.300 0.238 0.000 0.865 1488 V CB 1.509 33.395 31.823 0.105 0.000 0.995 1488 V HN 0.827 nan 8.190 nan 0.000 0.424 1489 F N 3.434 123.608 119.950 0.374 0.000 2.685 1489 F HA 0.885 5.412 4.527 -0.000 0.000 0.315 1489 F C -1.598 174.344 175.800 0.237 0.000 1.126 1489 F CA -1.383 56.857 58.000 0.400 0.000 0.950 1489 F CB 2.060 41.149 39.000 0.148 0.000 1.360 1489 F HN 0.438 nan 8.300 nan 0.000 0.469 1490 L N 2.351 123.634 121.223 0.099 0.000 2.406 1490 L HA 0.902 5.242 4.340 0.000 0.000 0.272 1490 L C -1.243 175.710 176.870 0.137 0.000 0.980 1490 L CA -0.689 53.920 54.840 -0.386 0.000 0.831 1490 L CB 1.566 42.820 42.059 -1.340 0.000 1.253 1490 L HN 1.091 nan 8.230 nan 0.000 0.406 1491 A N 4.710 127.663 122.820 0.220 0.000 2.292 1491 A HA 0.593 4.913 4.320 0.000 0.000 0.319 1491 A C 0.429 178.013 177.584 -0.001 0.000 1.206 1491 A CA -0.568 51.634 52.037 0.276 0.000 0.835 1491 A CB 0.974 20.257 19.000 0.471 0.000 1.164 1491 A HN 0.967 nan 8.150 nan 0.000 0.505 1492 R N 2.074 122.502 120.500 -0.121 0.000 2.206 1492 R HA 0.135 4.476 4.340 0.000 0.000 0.198 1492 R C 0.976 177.227 176.300 -0.082 0.000 0.986 1492 R CA 0.722 56.755 56.100 -0.111 0.000 1.029 1492 R CB 0.533 30.746 30.300 -0.144 0.000 0.966 1492 R HN 0.717 nan 8.270 nan 0.000 0.487 1493 G N 0.889 109.637 108.800 -0.086 0.000 2.420 1493 G HA2 0.293 4.253 3.960 0.000 0.000 0.331 1493 G HA3 0.293 4.253 3.960 0.000 0.000 0.331 1493 G C -2.106 172.808 174.900 0.024 0.000 1.168 1493 G CA -1.274 43.798 45.100 -0.046 0.000 0.936 1493 G HN -0.148 nan 8.290 nan 0.000 0.479 1494 P HA 0.068 nan 4.420 nan 0.000 0.231 1494 P C 0.314 177.640 177.300 0.044 0.000 1.168 1494 P CA 0.390 63.512 63.100 0.036 0.000 0.779 1494 P CB 0.599 32.298 31.700 -0.001 0.000 0.844 1495 S N -1.260 114.458 115.700 0.029 0.000 2.569 1495 S HA 0.750 5.220 4.470 0.000 0.000 0.280 1495 S C -0.069 174.573 174.600 0.070 0.000 1.111 1495 S CA -0.148 58.071 58.200 0.031 0.000 0.887 1495 S CB 2.336 65.509 63.200 -0.044 0.000 1.095 1495 S HN 0.380 nan 8.310 nan 0.000 0.476 1496 G N 0.332 109.183 108.800 0.085 0.000 2.353 1496 G HA2 0.324 4.284 3.960 0.000 0.000 0.308 1496 G HA3 0.324 4.284 3.960 0.000 0.000 0.308 1496 G C -2.171 172.789 174.900 0.099 0.000 1.418 1496 G CA -1.038 44.125 45.100 0.106 0.000 0.966 1496 G HN 0.703 nan 8.290 nan 0.000 0.638 1497 L N 0.482 121.794 121.223 0.148 0.000 2.331 1497 L HA 0.676 5.016 4.340 0.000 0.000 0.278 1497 L C 0.887 177.735 176.870 -0.036 0.000 1.106 1497 L CA -0.162 54.751 54.840 0.121 0.000 0.824 1497 L CB 0.764 42.980 42.059 0.263 0.000 1.142 1497 L HN 0.586 nan 8.230 nan 0.000 0.443 1498 L N 4.638 125.766 121.223 -0.157 0.000 2.362 1498 L HA 0.342 4.682 4.340 0.000 0.000 0.204 1498 L C -0.008 176.756 176.870 -0.177 0.000 1.060 1498 L CA 0.135 54.755 54.840 -0.367 0.000 0.827 1498 L CB 0.263 41.986 42.059 -0.561 0.000 1.027 1498 L HN 0.537 nan 8.230 nan 0.000 0.474 1499 L N -0.921 120.285 121.223 -0.028 0.000 2.482 1499 L HA 0.456 4.796 4.340 0.000 0.000 0.263 1499 L C -1.990 175.007 176.870 0.211 0.000 0.957 1499 L CA -0.640 54.240 54.840 0.067 0.000 0.836 1499 L CB 2.530 44.596 42.059 0.012 0.000 1.324 1499 L HN -0.104 nan 8.230 nan 0.000 0.406 1500 Y N 4.130 124.506 120.300 0.126 0.000 2.479 1500 Y HA 0.525 5.075 4.550 0.001 0.000 0.338 1500 Y C -1.454 174.570 175.900 0.206 0.000 1.055 1500 Y CA -0.583 57.620 58.100 0.171 0.000 1.023 1500 Y CB 1.970 40.499 38.460 0.114 0.000 1.287 1500 Y HN 0.707 nan 8.280 nan 0.000 0.447 1501 N N 3.243 121.710 118.700 -0.388 0.000 2.336 1501 N HA 0.710 5.450 4.740 0.000 0.000 0.290 1501 N C -1.146 174.117 175.510 -0.412 0.000 1.058 1501 N CA -0.583 52.338 53.050 -0.214 0.000 0.865 1501 N CB 1.841 40.308 38.487 -0.033 0.000 1.581 1501 N HN 0.908 nan 8.380 nan 0.000 0.480 1502 G N 0.370 109.092 108.800 -0.131 0.000 2.816 1502 G HA2 0.169 4.129 3.960 0.000 0.000 0.288 1502 G HA3 0.169 4.129 3.960 0.000 0.000 0.288 1502 G C -0.149 174.803 174.900 0.086 0.000 1.334 1502 G CA -0.177 44.939 45.100 0.026 0.000 0.978 1502 G HN 0.565 nan 8.290 nan 0.000 0.493 1503 Q N -0.941 118.920 119.800 0.102 0.000 2.226 1503 Q HA 0.182 4.522 4.340 0.000 0.000 0.199 1503 Q C 0.646 176.688 176.000 0.069 0.000 0.945 1503 Q CA 0.949 56.789 55.803 0.063 0.000 0.861 1503 Q CB 0.028 28.802 28.738 0.061 0.000 0.953 1503 Q HN 0.598 nan 8.270 nan 0.000 0.490 1504 K N -1.955 118.504 120.400 0.099 0.000 2.556 1504 K HA 0.308 4.629 4.320 0.000 0.000 0.289 1504 K C -0.413 176.238 176.600 0.085 0.000 1.040 1504 K CA -0.183 56.150 56.287 0.077 0.000 0.894 1504 K CB 0.862 33.393 32.500 0.052 0.000 1.547 1504 K HN -0.114 nan 8.250 nan 0.000 0.417 1505 T N -2.756 111.828 114.554 0.049 0.000 3.228 1505 T HA 0.090 4.440 4.350 0.000 0.000 0.278 1505 T C 0.083 174.782 174.700 -0.002 0.000 1.014 1505 T CA -0.034 62.079 62.100 0.021 0.000 0.904 1505 T CB -0.435 68.439 68.868 0.010 0.000 1.110 1505 T HN 0.652 nan 8.240 nan 0.000 0.541 1506 D N 0.601 121.007 120.400 0.010 0.000 2.363 1506 D HA 0.248 4.888 4.640 0.000 0.000 0.214 1506 D C 1.617 177.914 176.300 -0.005 0.000 1.093 1506 D CA 0.370 54.371 54.000 0.001 0.000 0.837 1506 D CB -0.323 40.483 40.800 0.009 0.000 0.948 1506 D HN 0.533 nan 8.370 nan 0.000 0.507 1507 G N -0.858 107.936 108.800 -0.010 0.000 2.213 1507 G HA2 -0.156 3.804 3.960 0.000 0.000 0.236 1507 G HA3 -0.156 3.804 3.960 0.000 0.000 0.236 1507 G C 0.569 175.469 174.900 0.001 0.000 0.991 1507 G CA 0.529 45.615 45.100 -0.022 0.000 0.629 1507 G HN 0.852 nan 8.290 nan 0.000 0.517 1508 K N -0.208 120.211 120.400 0.031 0.000 2.208 1508 K HA 1.104 5.424 4.320 0.000 0.000 0.240 1508 K C 1.575 178.236 176.600 0.102 0.000 1.088 1508 K CA 0.833 57.156 56.287 0.060 0.000 0.902 1508 K CB 0.388 32.913 32.500 0.041 0.000 1.355 1508 K HN 2.244 nan 8.250 nan 0.000 0.526 1509 G N 0.234 109.099 108.800 0.108 0.000 2.746 1509 G HA2 0.012 3.972 3.960 0.000 0.000 0.685 1509 G HA3 0.012 3.972 3.960 0.000 0.000 0.685 1509 G C -1.031 173.979 174.900 0.184 0.000 1.350 1509 G CA -0.138 45.032 45.100 0.117 0.000 0.837 1509 G HN 0.889 nan 8.290 nan 0.000 0.564 1510 D N -0.253 120.221 120.400 0.123 0.000 2.382 1510 D HA 0.628 5.268 4.640 0.000 0.000 0.240 1510 D C 0.565 176.967 176.300 0.170 0.000 1.146 1510 D CA 1.521 55.571 54.000 0.083 0.000 0.897 1510 D CB 0.559 41.371 40.800 0.020 0.000 1.197 1510 D HN 0.979 nan 8.370 nan 0.000 0.432 1511 F N -1.342 118.588 119.950 -0.033 0.000 2.770 1511 F HA 0.567 5.094 4.527 0.000 0.000 0.313 1511 F C -1.979 173.770 175.800 -0.085 0.000 1.154 1511 F CA -1.204 56.712 58.000 -0.139 0.000 0.923 1511 F CB 0.979 39.875 39.000 -0.174 0.000 1.301 1511 F HN 0.171 nan 8.300 nan 0.000 0.449 1512 V N 2.133 122.000 119.914 -0.079 0.000 2.760 1512 V HA 0.883 5.004 4.120 0.000 0.000 0.309 1512 V C -1.256 174.962 176.094 0.205 0.000 1.077 1512 V CA 0.345 62.656 62.300 0.018 0.000 0.910 1512 V CB 1.936 33.792 31.823 0.055 0.000 1.008 1512 V HN 1.556 nan 8.190 nan 0.000 0.424 1513 S N 6.210 122.126 115.700 0.361 0.000 2.579 1513 S HA 0.872 5.342 4.470 0.000 0.000 0.272 1513 S C -1.569 173.241 174.600 0.351 0.000 1.141 1513 S CA -0.789 57.635 58.200 0.373 0.000 0.843 1513 S CB 1.906 65.415 63.200 0.514 0.000 1.122 1513 S HN 1.267 nan 8.310 nan 0.000 0.468 1514 L N 1.327 122.685 121.223 0.224 0.000 2.436 1514 L HA 0.950 5.290 4.340 0.000 0.000 0.268 1514 L C -0.657 176.245 176.870 0.052 0.000 0.974 1514 L CA -0.117 54.803 54.840 0.133 0.000 0.826 1514 L CB 1.458 43.521 42.059 0.006 0.000 1.291 1514 L HN 1.343 nan 8.230 nan 0.000 0.406 1515 A N 4.603 127.453 122.820 0.050 0.000 2.587 1515 A HA 0.797 5.117 4.320 0.000 0.000 0.293 1515 A C -1.831 175.763 177.584 0.017 0.000 1.087 1515 A CA -0.630 51.419 52.037 0.020 0.000 0.692 1515 A CB 1.344 20.404 19.000 0.099 0.000 1.291 1515 A HN 0.656 nan 8.150 nan 0.000 0.407 1516 L N 2.083 123.310 121.223 0.006 0.000 2.307 1516 L HA 0.484 4.824 4.340 0.000 0.000 0.282 1516 L C -0.192 176.773 176.870 0.159 0.000 1.051 1516 L CA -0.445 54.440 54.840 0.075 0.000 0.804 1516 L CB 1.218 43.311 42.059 0.056 0.000 1.197 1516 L HN 0.831 nan 8.230 nan 0.000 0.431 1517 H N 5.265 124.391 119.070 0.093 0.000 3.172 1517 H HA 0.163 4.719 4.556 0.000 0.000 0.322 1517 H C -0.651 174.748 175.328 0.119 0.000 1.003 1517 H CA -0.514 55.584 56.048 0.082 0.000 1.466 1517 H CB 0.914 30.714 29.762 0.065 0.000 1.673 1517 H HN 0.694 nan 8.280 nan 0.000 0.512 1518 N N 4.376 122.967 118.700 -0.181 0.000 2.725 1518 N HA -0.239 4.502 4.740 0.000 0.000 0.251 1518 N C 0.420 176.001 175.510 0.119 0.000 1.031 1518 N CA 1.299 54.310 53.050 -0.064 0.000 0.720 1518 N CB -0.893 37.536 38.487 -0.096 0.000 0.930 1518 N HN 0.920 nan 8.380 nan 0.000 0.543 1519 R N -3.110 117.451 120.500 0.102 0.000 3.840 1519 R HA -0.209 4.131 4.340 0.000 0.000 0.464 1519 R C -0.358 175.964 176.300 0.036 0.000 0.986 1519 R CA 1.382 57.530 56.100 0.079 0.000 1.305 1519 R CB -1.358 28.959 30.300 0.028 0.000 1.950 1519 R HN 0.592 nan 8.270 nan 0.000 0.526 1520 H N 0.757 119.899 119.070 0.120 0.000 2.502 1520 H HA 0.270 4.826 4.556 0.000 0.000 0.327 1520 H C 0.412 175.821 175.328 0.134 0.000 1.099 1520 H CA -0.438 55.688 56.048 0.131 0.000 1.323 1520 H CB 0.924 30.768 29.762 0.136 0.000 1.450 1520 H HN -0.033 nan 8.280 nan 0.000 0.502 1521 L N 2.499 123.845 121.223 0.206 0.000 2.380 1521 L HA 0.158 4.499 4.340 0.000 0.000 0.273 1521 L C 0.518 177.499 176.870 0.186 0.000 1.138 1521 L CA 0.334 55.273 54.840 0.165 0.000 0.832 1521 L CB 0.578 42.728 42.059 0.152 0.000 1.124 1521 L HN 0.572 nan 8.230 nan 0.000 0.454 1522 E N 2.701 122.997 120.200 0.160 0.000 2.241 1522 E HA 0.291 4.641 4.350 0.000 0.000 0.263 1522 E C -1.677 175.059 176.600 0.226 0.000 0.882 1522 E CA -0.702 55.797 56.400 0.165 0.000 0.769 1522 E CB 1.442 31.210 29.700 0.112 0.000 1.185 1522 E HN 0.316 nan 8.360 nan 0.000 0.415 1523 F N 4.957 124.938 119.950 0.051 0.000 2.411 1523 F HA 0.539 5.066 4.527 -0.000 0.000 0.352 1523 F C -0.905 174.916 175.800 0.035 0.000 1.123 1523 F CA -0.822 57.216 58.000 0.062 0.000 1.044 1523 F CB 0.607 39.648 39.000 0.067 0.000 1.135 1523 F HN 0.424 nan 8.300 nan 0.000 0.461 1524 R N 5.718 126.215 120.500 -0.004 0.000 2.750 1524 R HA 0.584 4.924 4.340 0.000 0.000 0.281 1524 R C -1.791 174.300 176.300 -0.348 0.000 0.972 1524 R CA -0.955 55.002 56.100 -0.237 0.000 0.912 1524 R CB 2.637 33.004 30.300 0.111 0.000 1.187 1524 R HN 0.711 nan 8.270 nan 0.000 0.464 1525 Y N -1.761 118.188 120.300 -0.585 0.000 2.552 1525 Y HA 0.512 5.062 4.550 0.001 0.000 0.337 1525 Y C -1.517 173.927 175.900 -0.760 0.000 1.094 1525 Y CA -1.407 56.214 58.100 -0.799 0.000 1.028 1525 Y CB 1.783 39.918 38.460 -0.541 0.000 1.321 1525 Y HN 0.359 nan 8.280 nan 0.000 0.456 1526 D N 2.698 122.638 120.400 -0.767 0.000 2.593 1526 D HA 0.391 5.031 4.640 0.000 0.000 0.251 1526 D C -0.442 175.745 176.300 -0.188 0.000 1.140 1526 D CA -0.505 53.259 54.000 -0.393 0.000 0.855 1526 D CB 1.941 42.571 40.800 -0.283 0.000 1.267 1526 D HN 0.816 nan 8.370 nan 0.000 0.532 1527 L N 2.479 123.657 121.223 -0.076 0.000 2.728 1527 L HA 0.399 4.739 4.340 0.000 0.000 0.238 1527 L C 1.461 178.338 176.870 0.012 0.000 1.143 1527 L CA 0.170 55.008 54.840 -0.003 0.000 0.937 1527 L CB 0.438 42.532 42.059 0.058 0.000 1.225 1527 L HN 0.703 nan 8.230 nan 0.000 0.507 1528 G N 0.566 109.298 108.800 -0.114 0.000 2.260 1528 G HA2 -0.224 3.736 3.960 0.000 0.000 0.179 1528 G HA3 -0.224 3.736 3.960 0.000 0.000 0.179 1528 G C 0.581 175.155 174.900 -0.543 0.000 1.002 1528 G CA -0.060 44.894 45.100 -0.245 0.000 0.677 1528 G HN 0.159 nan 8.290 nan 0.000 0.486 1529 K N 0.631 120.751 120.400 -0.468 0.000 2.469 1529 K HA 0.560 4.880 4.320 0.000 0.000 0.204 1529 K C 0.764 177.259 176.600 -0.176 0.000 1.047 1529 K CA 1.102 57.170 56.287 -0.365 0.000 1.072 1529 K CB 0.599 32.888 32.500 -0.351 0.000 0.863 1529 K HN 1.734 nan 8.250 nan 0.000 0.530 1530 G N -0.325 108.392 108.800 -0.139 0.000 2.515 1530 G HA2 0.214 4.174 3.960 0.000 0.000 0.686 1530 G HA3 0.214 4.174 3.960 0.000 0.000 0.686 1530 G C -1.097 173.724 174.900 -0.132 0.000 1.274 1530 G CA -0.646 44.398 45.100 -0.094 0.000 0.874 1530 G HN 0.320 nan 8.290 nan 0.000 0.631 1531 A N 0.059 122.810 122.820 -0.115 0.000 2.331 1531 A HA 0.963 5.284 4.320 0.000 0.000 0.283 1531 A C 0.900 178.295 177.584 -0.315 0.000 1.142 1531 A CA 0.919 52.825 52.037 -0.217 0.000 0.812 1531 A CB 0.812 19.786 19.000 -0.044 0.000 1.074 1531 A HN 2.546 nan 8.150 nan 0.000 0.497 1532 A N 2.057 124.521 122.820 -0.593 0.000 2.388 1532 A HA 0.612 4.932 4.320 0.000 0.000 0.257 1532 A C -0.229 177.033 177.584 -0.538 0.000 1.095 1532 A CA -0.113 51.530 52.037 -0.655 0.000 0.791 1532 A CB -0.113 18.175 19.000 -1.186 0.000 1.029 1532 A HN 0.758 nan 8.150 nan 0.000 0.489 1533 I N 2.992 123.365 120.570 -0.329 0.000 2.448 1533 I HA 0.305 4.475 4.170 0.000 0.000 0.281 1533 I C -0.957 175.076 176.117 -0.139 0.000 1.027 1533 I CA 0.134 61.313 61.300 -0.201 0.000 1.111 1533 I CB 1.270 39.194 38.000 -0.126 0.000 1.236 1533 I HN 0.461 nan 8.210 nan 0.000 0.452 1534 I N 6.151 126.667 120.570 -0.090 0.000 2.382 1534 I HA 0.454 4.624 4.170 0.000 0.000 0.285 1534 I C -0.088 176.089 176.117 0.101 0.000 1.007 1534 I CA -0.515 60.797 61.300 0.021 0.000 1.142 1534 I CB 1.509 39.561 38.000 0.088 0.000 1.289 1534 I HN 0.531 nan 8.210 nan 0.000 0.453 1535 R N 4.489 125.039 120.500 0.084 0.000 2.460 1535 R HA 0.465 4.805 4.340 0.000 0.000 0.303 1535 R C 0.065 176.469 176.300 0.174 0.000 0.968 1535 R CA -0.448 55.724 56.100 0.121 0.000 0.889 1535 R CB 1.628 31.958 30.300 0.051 0.000 1.123 1535 R HN 0.781 nan 8.270 nan 0.000 0.455 1536 S N 2.381 118.223 115.700 0.236 0.000 2.563 1536 S HA 0.071 4.541 4.470 0.000 0.000 0.284 1536 S C 1.482 176.256 174.600 0.289 0.000 1.331 1536 S CA 0.119 58.451 58.200 0.219 0.000 1.047 1536 S CB 1.442 64.738 63.200 0.160 0.000 0.859 1536 S HN 0.833 nan 8.310 nan 0.000 0.514 1537 K N 2.438 122.948 120.400 0.183 0.000 2.002 1537 K HA -0.029 4.291 4.320 0.000 0.000 0.209 1537 K C 0.939 177.672 176.600 0.222 0.000 1.048 1537 K CA 1.678 58.069 56.287 0.173 0.000 0.930 1537 K CB -1.050 31.513 32.500 0.105 0.000 0.714 1537 K HN 0.900 nan 8.250 nan 0.000 0.438 1538 E N 0.380 120.628 120.200 0.080 0.000 2.222 1538 E HA 0.283 4.633 4.350 0.000 0.000 0.272 1538 E C -2.594 173.764 176.600 -0.403 0.000 0.982 1538 E CA -2.635 53.739 56.400 -0.043 0.000 0.842 1538 E CB 1.814 31.501 29.700 -0.023 0.000 1.144 1538 E HN 0.258 nan 8.360 nan 0.000 0.397 1539 P HA 0.074 nan 4.420 nan 0.000 0.275 1539 P C -0.204 176.981 177.300 -0.192 0.000 1.228 1539 P CA -0.136 62.662 63.100 -0.502 0.000 0.786 1539 P CB 0.480 32.047 31.700 -0.221 0.000 0.927 1540 I N -0.638 119.864 120.570 -0.113 0.000 2.823 1540 I HA 0.552 4.722 4.170 0.000 0.000 0.290 1540 I C 0.132 176.233 176.117 -0.027 0.000 1.091 1540 I CA -1.094 60.185 61.300 -0.035 0.000 1.365 1540 I CB 0.692 38.716 38.000 0.039 0.000 1.427 1540 I HN 0.238 nan 8.210 nan 0.000 0.583 1541 A N 6.546 129.346 122.820 -0.033 0.000 2.347 1541 A HA 0.496 4.816 4.320 0.000 0.000 0.287 1541 A C 0.094 177.656 177.584 -0.036 0.000 1.199 1541 A CA -0.596 51.422 52.037 -0.032 0.000 0.851 1541 A CB -0.162 18.816 19.000 -0.037 0.000 1.118 1541 A HN 0.733 nan 8.150 nan 0.000 0.525 1542 L N 2.035 123.245 121.223 -0.022 0.000 2.506 1542 L HA 0.305 4.645 4.340 0.000 0.000 0.281 1542 L C 1.540 178.367 176.870 -0.073 0.000 1.228 1542 L CA 1.099 55.923 54.840 -0.028 0.000 0.850 1542 L CB 0.147 42.194 42.059 -0.019 0.000 1.110 1542 L HN 1.170 nan 8.230 nan 0.000 0.496 1543 G N 1.065 109.796 108.800 -0.116 0.000 2.143 1543 G HA2 -0.249 3.711 3.960 0.000 0.000 0.248 1543 G HA3 -0.249 3.711 3.960 0.000 0.000 0.248 1543 G C 0.168 174.937 174.900 -0.219 0.000 0.991 1543 G CA 0.311 45.312 45.100 -0.165 0.000 0.689 1543 G HN 0.910 nan 8.290 nan 0.000 0.522 1544 T N -3.207 111.197 114.554 -0.250 0.000 2.916 1544 T HA 0.605 4.955 4.350 0.000 0.000 0.292 1544 T C -0.296 174.183 174.700 -0.368 0.000 1.055 1544 T CA -0.960 60.998 62.100 -0.237 0.000 1.009 1544 T CB 1.659 70.463 68.868 -0.106 0.000 1.118 1544 T HN 0.425 nan 8.240 nan 0.000 0.497 1545 W N 1.452 122.696 121.300 -0.093 0.000 2.311 1545 W HA 0.569 5.229 4.660 0.000 0.000 0.310 1545 W C -0.609 175.772 176.519 -0.231 0.000 1.274 1545 W CA -0.524 56.733 57.345 -0.147 0.000 1.215 1545 W CB 1.024 30.436 29.460 -0.080 0.000 1.227 1545 W HN 0.482 nan 8.180 nan 0.000 0.523 1546 V N 5.083 124.867 119.914 -0.217 0.000 2.656 1546 V HA 0.483 4.603 4.120 0.000 0.000 0.307 1546 V C -0.040 175.898 176.094 -0.260 0.000 1.051 1546 V CA -1.400 60.697 62.300 -0.339 0.000 0.893 1546 V CB 1.644 33.043 31.823 -0.707 0.000 0.999 1546 V HN 0.408 nan 8.190 nan 0.000 0.426 1547 R N 3.074 123.530 120.500 -0.073 0.000 2.346 1547 R HA 0.762 5.102 4.340 0.000 0.000 0.311 1547 R C -1.740 174.610 176.300 0.083 0.000 0.983 1547 R CA -0.250 55.864 56.100 0.023 0.000 0.880 1547 R CB 1.763 32.072 30.300 0.015 0.000 1.100 1547 R HN 0.555 nan 8.270 nan 0.000 0.453 1548 V N 6.133 126.143 119.914 0.161 0.000 2.789 1548 V HA 0.594 4.714 4.120 0.000 0.000 0.311 1548 V C -1.790 174.421 176.094 0.196 0.000 1.073 1548 V CA -0.818 61.587 62.300 0.176 0.000 0.921 1548 V CB 1.898 33.852 31.823 0.219 0.000 1.009 1548 V HN 0.687 nan 8.190 nan 0.000 0.426 1549 F N 6.714 126.645 119.950 -0.030 0.000 2.518 1549 F HA 0.750 5.277 4.527 -0.000 0.000 0.323 1549 F C -1.097 174.617 175.800 -0.143 0.000 1.129 1549 F CA -1.068 56.888 58.000 -0.073 0.000 0.920 1549 F CB 1.689 40.665 39.000 -0.040 0.000 1.160 1549 F HN 0.415 nan 8.300 nan 0.000 0.440 1550 L N 5.256 126.057 121.223 -0.703 0.000 2.341 1550 L HA 0.842 5.182 4.340 0.000 0.000 0.278 1550 L C -0.265 176.065 176.870 -0.901 0.000 1.005 1550 L CA -0.659 53.652 54.840 -0.882 0.000 0.818 1550 L CB 1.417 42.780 42.059 -1.160 0.000 1.259 1550 L HN 0.709 nan 8.230 nan 0.000 0.418 1551 E N 2.878 122.754 120.200 -0.539 0.000 2.293 1551 E HA 0.766 5.116 4.350 0.000 0.000 0.270 1551 E C -1.302 175.280 176.600 -0.031 0.000 0.879 1551 E CA -0.960 55.238 56.400 -0.337 0.000 0.756 1551 E CB 2.905 32.434 29.700 -0.285 0.000 1.208 1551 E HN 0.657 nan 8.360 nan 0.000 0.428 1552 R N 0.008 120.463 120.500 -0.075 0.000 2.564 1552 R HA 0.674 5.014 4.340 0.000 0.000 0.284 1552 R C -1.029 175.206 176.300 -0.109 0.000 1.031 1552 R CA 0.278 56.311 56.100 -0.112 0.000 0.904 1552 R CB 1.520 31.656 30.300 -0.274 0.000 1.199 1552 R HN 0.806 nan 8.270 nan 0.000 0.443 1553 N N 2.047 120.695 118.700 -0.086 0.000 2.576 1553 N HA 0.494 5.234 4.740 0.000 0.000 0.269 1553 N C 0.514 175.987 175.510 -0.062 0.000 1.058 1553 N CA -0.158 52.856 53.050 -0.060 0.000 0.860 1553 N CB 1.438 39.910 38.487 -0.024 0.000 1.249 1553 N HN 1.036 nan 8.380 nan 0.000 0.525 1554 G N 1.094 109.847 108.800 -0.079 0.000 2.596 1554 G HA2 -0.353 3.607 3.960 0.000 0.000 0.304 1554 G HA3 -0.353 3.607 3.960 0.000 0.000 0.304 1554 G C 1.152 176.008 174.900 -0.074 0.000 1.189 1554 G CA 0.966 46.028 45.100 -0.064 0.000 0.986 1554 G HN 0.837 nan 8.290 nan 0.000 0.548 1555 R N 0.768 121.264 120.500 -0.006 0.000 2.236 1555 R HA 0.058 4.398 4.340 0.000 0.000 0.208 1555 R C 0.355 176.719 176.300 0.106 0.000 1.036 1555 R CA 0.803 56.942 56.100 0.066 0.000 1.001 1555 R CB -0.089 30.247 30.300 0.061 0.000 0.896 1555 R HN 0.235 nan 8.270 nan 0.000 0.464 1556 K N 1.218 121.643 120.400 0.041 0.000 2.227 1556 K HA 0.323 4.643 4.320 0.000 0.000 0.280 1556 K C 0.146 176.791 176.600 0.076 0.000 1.041 1556 K CA -0.157 56.170 56.287 0.065 0.000 0.905 1556 K CB 1.882 34.404 32.500 0.037 0.000 1.068 1556 K HN 0.064 nan 8.250 nan 0.000 0.470 1557 G N 0.240 109.135 108.800 0.159 0.000 2.537 1557 G HA2 0.765 4.725 3.960 0.000 0.000 0.308 1557 G HA3 0.765 4.725 3.960 0.000 0.000 0.308 1557 G C -1.432 173.595 174.900 0.211 0.000 1.237 1557 G CA -0.706 44.528 45.100 0.224 0.000 0.968 1557 G HN 0.597 nan 8.290 nan 0.000 0.481 1558 A N -0.208 122.771 122.820 0.265 0.000 2.549 1558 A HA 0.752 5.072 4.320 0.000 0.000 0.297 1558 A C -1.840 175.855 177.584 0.185 0.000 1.061 1558 A CA -0.542 51.607 52.037 0.186 0.000 0.690 1558 A CB 2.101 21.164 19.000 0.104 0.000 1.287 1558 A HN 1.430 nan 8.150 nan 0.000 0.402 1559 L N 0.816 122.139 121.223 0.166 0.000 2.385 1559 L HA 0.716 5.056 4.340 0.000 0.000 0.273 1559 L C -0.526 176.412 176.870 0.113 0.000 0.990 1559 L CA -0.007 54.900 54.840 0.110 0.000 0.821 1559 L CB 1.993 44.163 42.059 0.185 0.000 1.279 1559 L HN 0.827 nan 8.230 nan 0.000 0.412 1560 Q N 3.617 123.488 119.800 0.118 0.000 2.321 1560 Q HA 0.681 5.021 4.340 0.000 0.000 0.270 1560 Q C -1.938 174.138 176.000 0.127 0.000 1.032 1560 Q CA -0.760 55.126 55.803 0.138 0.000 0.784 1560 Q CB 2.223 31.074 28.738 0.188 0.000 1.264 1560 Q HN 0.593 nan 8.270 nan 0.000 0.448 1561 V N 4.235 124.209 119.914 0.100 0.000 2.398 1561 V HA 0.614 4.734 4.120 0.000 0.000 0.286 1561 V C 1.028 177.155 176.094 0.054 0.000 1.026 1561 V CA 0.464 62.814 62.300 0.083 0.000 0.868 1561 V CB 0.439 32.307 31.823 0.074 0.000 0.982 1561 V HN 1.111 nan 8.190 nan 0.000 0.443 1562 G N 4.849 113.673 108.800 0.039 0.000 2.622 1562 G HA2 -0.317 3.643 3.960 0.000 0.000 0.307 1562 G HA3 -0.317 3.643 3.960 0.000 0.000 0.307 1562 G C 0.477 175.387 174.900 0.016 0.000 1.226 1562 G CA 0.644 45.754 45.100 0.017 0.000 0.997 1562 G HN 1.022 nan 8.290 nan 0.000 0.551 1563 D N 1.707 122.114 120.400 0.011 0.000 2.462 1563 D HA 0.396 5.036 4.640 0.000 0.000 0.221 1563 D C 1.107 177.420 176.300 0.021 0.000 1.173 1563 D CA 0.928 54.933 54.000 0.008 0.000 0.831 1563 D CB -0.445 40.353 40.800 -0.004 0.000 1.001 1563 D HN 0.866 nan 8.370 nan 0.000 0.499 1564 G N 1.167 109.986 108.800 0.032 0.000 2.667 1564 G HA2 0.350 4.310 3.960 0.000 0.000 0.250 1564 G HA3 0.350 4.310 3.960 0.000 0.000 0.250 1564 G C -2.440 172.488 174.900 0.047 0.000 1.212 1564 G CA -0.875 44.247 45.100 0.037 0.000 0.874 1564 G HN 0.034 nan 8.290 nan 0.000 0.561 1565 P HA 0.102 nan 4.420 nan 0.000 0.266 1565 P C 0.117 177.457 177.300 0.067 0.000 1.195 1565 P CA 0.051 63.183 63.100 0.052 0.000 0.768 1565 P CB 0.463 32.191 31.700 0.046 0.000 0.838 1566 R N 1.413 121.958 120.500 0.075 0.000 2.570 1566 R HA 0.179 4.519 4.340 0.000 0.000 0.277 1566 R C -0.379 175.971 176.300 0.084 0.000 1.039 1566 R CA -0.354 55.800 56.100 0.090 0.000 1.065 1566 R CB 0.090 30.448 30.300 0.096 0.000 0.964 1566 R HN 0.279 nan 8.270 nan 0.000 0.428 1567 V N 5.699 125.671 119.914 0.097 0.000 2.407 1567 V HA 0.270 4.390 4.120 0.000 0.000 0.278 1567 V C 0.466 176.620 176.094 0.100 0.000 1.037 1567 V CA -0.435 61.921 62.300 0.093 0.000 0.900 1567 V CB 1.122 33.007 31.823 0.104 0.000 0.983 1567 V HN 0.516 nan 8.190 nan 0.000 0.459 1568 L N 4.154 125.424 121.223 0.078 0.000 2.334 1568 L HA 0.992 5.332 4.340 0.000 0.000 0.272 1568 L C 0.609 177.510 176.870 0.052 0.000 1.020 1568 L CA -0.230 54.655 54.840 0.075 0.000 0.812 1568 L CB 1.900 43.994 42.059 0.059 0.000 1.264 1568 L HN 0.811 nan 8.230 nan 0.000 0.439 1569 G N 0.775 109.603 108.800 0.047 0.000 2.550 1569 G HA2 0.608 4.568 3.960 0.000 0.000 0.293 1569 G HA3 0.608 4.568 3.960 0.000 0.000 0.293 1569 G C -2.081 172.823 174.900 0.007 0.000 1.402 1569 G CA -0.420 44.679 45.100 -0.002 0.000 0.784 1569 G HN 0.672 nan 8.290 nan 0.000 0.482 1570 E N -1.167 119.007 120.200 -0.043 0.000 2.390 1570 E HA 0.590 4.940 4.350 0.000 0.000 0.280 1570 E C -0.576 175.964 176.600 -0.101 0.000 0.992 1570 E CA -0.818 55.573 56.400 -0.014 0.000 0.790 1570 E CB 1.588 31.297 29.700 0.016 0.000 1.248 1570 E HN 0.791 nan 8.360 nan 0.000 0.447 1571 S N 1.093 116.756 115.700 -0.061 0.000 2.652 1571 S HA 0.589 5.059 4.470 0.000 0.000 0.270 1571 S C -2.363 172.214 174.600 -0.038 0.000 1.243 1571 S CA -1.114 57.023 58.200 -0.106 0.000 0.999 1571 S CB 0.693 63.848 63.200 -0.076 0.000 0.973 1571 S HN 0.396 nan 8.310 nan 0.000 0.544 1572 P HA 0.258 nan 4.420 nan 0.000 0.274 1572 P C -0.785 176.522 177.300 0.012 0.000 1.237 1572 P CA -0.701 62.383 63.100 -0.027 0.000 0.793 1572 P CB 0.392 32.065 31.700 -0.045 0.000 0.977 1573 V N 5.114 125.042 119.914 0.023 0.000 2.450 1573 V HA 0.078 4.198 4.120 0.000 0.000 0.281 1573 V C -1.165 174.985 176.094 0.093 0.000 1.019 1573 V CA 0.433 62.763 62.300 0.049 0.000 1.062 1573 V CB 0.350 32.191 31.823 0.029 0.000 0.979 1573 V HN 0.782 nan 8.190 nan 0.000 0.477 1574 P HA 0.156 nan 4.420 nan 0.000 0.524 1574 P C -0.184 177.177 177.300 0.100 0.000 1.093 1574 P CA -0.247 62.910 63.100 0.095 0.000 2.373 1574 P CB 0.715 32.442 31.700 0.046 0.000 1.201 1575 H N 1.406 120.470 119.070 -0.010 0.000 2.964 1575 H HA 0.314 4.871 4.556 0.000 0.000 0.328 1575 H C 1.492 176.812 175.328 -0.013 0.000 1.030 1575 H CA 1.673 57.713 56.048 -0.013 0.000 1.445 1575 H CB 0.470 30.224 29.762 -0.013 0.000 1.449 1575 H HN 0.051 nan 8.280 nan 0.000 0.581 1576 T N -0.657 113.936 114.554 0.065 0.000 3.058 1576 T HA 0.316 4.667 4.350 0.000 0.000 0.278 1576 T C 0.360 175.053 174.700 -0.011 0.000 0.974 1576 T CA -0.301 61.810 62.100 0.019 0.000 0.893 1576 T CB 0.319 69.183 68.868 -0.007 0.000 1.138 1576 T HN 0.341 nan 8.240 nan 0.000 0.529 1577 M N 1.598 121.198 119.600 0.001 0.000 2.464 1577 M HA 0.620 5.100 4.480 0.000 0.000 0.308 1577 M C -1.694 174.597 176.300 -0.015 0.000 1.127 1577 M CA -1.068 54.219 55.300 -0.023 0.000 0.913 1577 M CB 2.913 35.498 32.600 -0.025 0.000 1.689 1577 M HN 0.013 nan 8.290 nan 0.000 0.445 1578 L N 3.078 124.276 121.223 -0.041 0.000 2.282 1578 L HA 0.472 4.812 4.340 0.000 0.000 0.288 1578 L C -0.615 176.238 176.870 -0.028 0.000 1.033 1578 L CA 0.015 54.829 54.840 -0.044 0.000 0.807 1578 L CB 0.825 42.836 42.059 -0.080 0.000 1.209 1578 L HN 0.649 nan 8.230 nan 0.000 0.423 1579 N N 5.720 124.411 118.700 -0.016 0.000 2.609 1579 N HA 0.352 5.092 4.740 0.000 0.000 0.234 1579 N C -1.571 173.926 175.510 -0.022 0.000 1.001 1579 N CA -0.234 52.805 53.050 -0.019 0.000 0.926 1579 N CB 0.172 38.655 38.487 -0.006 0.000 1.130 1579 N HN 0.602 nan 8.380 nan 0.000 0.510 1580 L N 2.122 123.324 121.223 -0.034 0.000 2.309 1580 L HA 0.574 4.914 4.340 0.000 0.000 0.282 1580 L C 1.295 178.090 176.870 -0.125 0.000 1.036 1580 L CA -0.435 54.386 54.840 -0.031 0.000 0.806 1580 L CB 1.470 43.542 42.059 0.022 0.000 1.220 1580 L HN 0.559 nan 8.230 nan 0.000 0.429 1581 K N 1.883 122.221 120.400 -0.103 0.000 2.544 1581 K HA 0.235 4.556 4.320 0.000 0.000 0.213 1581 K C 0.609 177.163 176.600 -0.077 0.000 1.392 1581 K CA 0.026 56.202 56.287 -0.186 0.000 0.980 1581 K CB 0.418 32.856 32.500 -0.103 0.000 1.177 1581 K HN 0.572 nan 8.250 nan 0.000 0.570 1582 E N 0.714 120.933 120.200 0.032 0.000 2.292 1582 E HA 0.353 4.703 4.350 0.000 0.000 0.258 1582 E C -2.450 174.202 176.600 0.087 0.000 1.115 1582 E CA -2.167 54.288 56.400 0.091 0.000 0.929 1582 E CB 1.135 30.938 29.700 0.173 0.000 1.161 1582 E HN 0.105 nan 8.360 nan 0.000 0.453 1583 P HA 0.062 nan 4.420 nan 0.000 0.272 1583 P C -0.418 176.737 177.300 -0.242 0.000 1.240 1583 P CA -0.438 62.575 63.100 -0.146 0.000 0.791 1583 P CB 0.358 31.866 31.700 -0.320 0.000 0.978 1584 L N 2.424 123.529 121.223 -0.196 0.000 2.290 1584 L HA 0.321 4.661 4.340 0.000 0.000 0.284 1584 L C -1.189 175.539 176.870 -0.237 0.000 1.078 1584 L CA -0.166 54.607 54.840 -0.111 0.000 0.815 1584 L CB -0.597 41.469 42.059 0.011 0.000 1.162 1584 L HN 0.188 nan 8.230 nan 0.000 0.435 1585 Y N 4.060 124.457 120.300 0.162 0.000 2.360 1585 Y HA 0.630 5.180 4.550 0.000 0.000 0.337 1585 Y C -0.132 175.849 175.900 0.134 0.000 1.039 1585 Y CA -0.675 57.517 58.100 0.153 0.000 1.109 1585 Y CB 1.859 40.366 38.460 0.077 0.000 1.201 1585 Y HN 0.318 nan 8.280 nan 0.000 0.458 1586 V N 1.947 122.038 119.914 0.296 0.000 2.531 1586 V HA 0.590 4.711 4.120 0.000 0.000 0.301 1586 V C 0.571 176.686 176.094 0.036 0.000 1.034 1586 V CA -0.291 62.093 62.300 0.139 0.000 0.865 1586 V CB 1.170 33.089 31.823 0.160 0.000 0.995 1586 V HN 1.015 nan 8.190 nan 0.000 0.424 1587 G N 3.139 111.780 108.800 -0.265 0.000 2.179 1587 G HA2 0.109 4.069 3.960 0.000 0.000 0.260 1587 G HA3 0.109 4.069 3.960 0.000 0.000 0.260 1587 G C 0.642 175.560 174.900 0.030 0.000 0.977 1587 G CA 0.161 44.919 45.100 -0.570 0.000 0.641 1587 G HN 2.061 nan 8.290 nan 0.000 0.533 1588 G N -1.814 107.098 108.800 0.187 0.000 2.333 1588 G HA2 0.762 4.722 3.960 0.000 0.000 0.288 1588 G HA3 0.762 4.722 3.960 0.000 0.000 0.288 1588 G C -0.813 174.092 174.900 0.008 0.000 1.286 1588 G CA 1.083 46.355 45.100 0.287 0.000 0.865 1588 G HN 2.186 nan 8.290 nan 0.000 0.506 1589 A N -0.690 121.911 122.820 -0.364 0.000 2.604 1589 A HA 0.897 5.218 4.320 0.000 0.000 0.295 1589 A C -2.150 174.818 177.584 -1.027 0.000 1.067 1589 A CA -0.330 51.091 52.037 -1.028 0.000 0.683 1589 A CB 1.700 19.848 19.000 -1.420 0.000 1.281 1589 A HN 0.551 nan 8.150 nan 0.000 0.407 1590 P HA 0.018 nan 4.420 nan 0.000 0.219 1590 P C -0.218 176.865 177.300 -0.362 0.000 1.150 1590 P CA 1.461 64.141 63.100 -0.700 0.000 0.814 1590 P CB 0.263 31.635 31.700 -0.547 0.000 0.787 1591 D N -1.690 118.412 120.400 -0.496 0.000 2.375 1591 D HA 0.159 4.799 4.640 0.000 0.000 0.241 1591 D C 0.186 176.258 176.300 -0.379 0.000 1.361 1591 D CA -0.707 53.121 54.000 -0.287 0.000 0.995 1591 D CB 0.184 40.860 40.800 -0.207 0.000 1.312 1591 D HN -0.262 nan 8.370 nan 0.000 0.576 1592 F N 1.394 121.211 119.950 -0.222 0.000 2.365 1592 F HA -0.111 4.416 4.527 0.000 0.000 0.300 1592 F C 2.626 178.301 175.800 -0.207 0.000 1.090 1592 F CA 1.123 58.985 58.000 -0.230 0.000 1.408 1592 F CB 0.072 38.978 39.000 -0.156 0.000 1.060 1592 F HN 0.379 nan 8.300 nan 0.000 0.534 1593 S N -0.312 115.374 115.700 -0.024 0.000 2.515 1593 S HA -0.104 4.366 4.470 0.000 0.000 0.231 1593 S C 1.564 176.102 174.600 -0.103 0.000 0.987 1593 S CA 0.629 58.798 58.200 -0.053 0.000 0.936 1593 S CB -0.374 62.805 63.200 -0.035 0.000 0.766 1593 S HN 0.391 nan 8.310 nan 0.000 0.528 1594 K N 0.476 120.775 120.400 -0.169 0.000 2.374 1594 K HA 0.340 4.660 4.320 0.000 0.000 0.196 1594 K C -0.067 176.399 176.600 -0.223 0.000 1.023 1594 K CA -0.096 56.092 56.287 -0.166 0.000 1.103 1594 K CB 0.092 32.491 32.500 -0.169 0.000 0.848 1594 K HN 0.427 nan 8.250 nan 0.000 0.528 1595 L N 1.063 122.087 121.223 -0.332 0.000 2.399 1595 L HA 0.304 4.644 4.340 0.000 0.000 0.266 1595 L C 0.414 177.128 176.870 -0.260 0.000 1.114 1595 L CA -0.872 53.675 54.840 -0.489 0.000 0.804 1595 L CB 0.890 42.474 42.059 -0.792 0.000 1.146 1595 L HN 0.000 nan 8.230 nan 0.000 0.451 1596 A N 1.407 124.122 122.820 -0.176 0.000 2.546 1596 A HA 0.267 4.587 4.320 0.000 0.000 0.243 1596 A C 1.401 178.818 177.584 -0.278 0.000 1.063 1596 A CA 0.606 52.521 52.037 -0.204 0.000 0.757 1596 A CB 0.237 19.016 19.000 -0.369 0.000 0.991 1596 A HN 0.954 nan 8.150 nan 0.000 0.503 1597 R N 2.659 123.072 120.500 -0.145 0.000 2.127 1597 R HA -0.087 4.253 4.340 0.000 0.000 0.238 1597 R C 2.243 178.475 176.300 -0.114 0.000 1.134 1597 R CA 2.361 58.397 56.100 -0.107 0.000 0.975 1597 R CB -1.674 28.595 30.300 -0.050 0.000 0.865 1597 R HN 1.443 nan 8.270 nan 0.000 0.447 1598 G N -0.276 108.461 108.800 -0.105 0.000 2.498 1598 G HA2 0.085 4.045 3.960 0.000 0.000 0.219 1598 G HA3 0.085 4.045 3.960 0.000 0.000 0.219 1598 G C 1.782 176.677 174.900 -0.008 0.000 1.119 1598 G CA 0.875 45.993 45.100 0.030 0.000 0.766 1598 G HN 0.814 nan 8.290 nan 0.000 0.552 1599 A N 0.217 122.798 122.820 -0.397 0.000 2.066 1599 A HA 0.488 4.808 4.320 0.000 0.000 0.218 1599 A C 2.073 179.645 177.584 -0.020 0.000 1.157 1599 A CA 1.425 53.336 52.037 -0.210 0.000 0.670 1599 A CB -0.406 18.416 19.000 -0.297 0.000 0.804 1599 A HN 1.667 nan 8.150 nan 0.000 0.453 1600 A N -1.657 121.135 122.820 -0.048 0.000 2.791 1600 A HA -0.037 4.283 4.320 0.000 0.000 0.292 1600 A C 0.159 177.757 177.584 0.022 0.000 1.487 1600 A CA 0.848 52.878 52.037 -0.013 0.000 0.760 1600 A CB -2.418 16.572 19.000 -0.016 0.000 1.031 1600 A HN 0.990 nan 8.150 nan 0.000 0.503 1601 V N -2.061 117.871 119.914 0.031 0.000 2.769 1601 V HA 0.821 4.941 4.120 0.000 0.000 0.312 1601 V C 0.881 177.003 176.094 0.047 0.000 1.061 1601 V CA 0.033 62.379 62.300 0.076 0.000 0.931 1601 V CB 1.901 33.820 31.823 0.159 0.000 1.010 1601 V HN 1.340 nan 8.190 nan 0.000 0.433 1602 A N 2.353 125.084 122.820 -0.149 0.000 2.606 1602 A HA 0.640 4.960 4.320 0.000 0.000 0.230 1602 A C 0.477 177.383 177.584 -1.130 0.000 1.279 1602 A CA 0.625 52.399 52.037 -0.439 0.000 1.010 1602 A CB 0.391 19.262 19.000 -0.215 0.000 1.271 1602 A HN 1.080 nan 8.150 nan 0.000 0.584 1603 S N -1.556 113.533 115.700 -1.018 0.000 2.596 1603 S HA 0.705 5.176 4.470 0.000 0.000 0.270 1603 S C 0.167 174.642 174.600 -0.208 0.000 1.155 1603 S CA -0.168 57.530 58.200 -0.836 0.000 0.827 1603 S CB 0.847 63.858 63.200 -0.315 0.000 1.130 1603 S HN 1.034 nan 8.310 nan 0.000 0.467 1604 G N 0.026 108.917 108.800 0.152 0.000 2.562 1604 G HA2 0.504 4.464 3.960 0.000 0.000 0.275 1604 G HA3 0.504 4.464 3.960 0.000 0.000 0.275 1604 G C -0.810 174.227 174.900 0.229 0.000 1.196 1604 G CA -0.662 44.649 45.100 0.351 0.000 0.908 1604 G HN 0.640 nan 8.290 nan 0.000 0.524 1605 F N 0.522 120.501 119.950 0.048 0.000 2.484 1605 F HA 0.342 4.870 4.527 0.000 0.000 0.360 1605 F C -0.058 175.777 175.800 0.058 0.000 1.101 1605 F CA -1.290 56.702 58.000 -0.014 0.000 1.251 1605 F CB 1.458 40.367 39.000 -0.152 0.000 1.132 1605 F HN 0.284 nan 8.300 nan 0.000 0.570 1606 D N 3.894 124.038 120.400 -0.427 0.000 2.460 1606 D HA 0.571 5.211 4.640 0.000 0.000 0.232 1606 D C -0.136 175.594 176.300 -0.950 0.000 1.079 1606 D CA 0.218 53.926 54.000 -0.486 0.000 0.864 1606 D CB 0.514 41.165 40.800 -0.248 0.000 1.048 1606 D HN 0.895 nan 8.370 nan 0.000 0.523 1607 G N 1.128 109.321 108.800 -1.012 0.000 2.323 1607 G HA2 0.556 4.516 3.960 0.000 0.000 0.291 1607 G HA3 0.556 4.516 3.960 0.000 0.000 0.291 1607 G C -1.644 173.182 174.900 -0.123 0.000 1.278 1607 G CA -0.177 44.468 45.100 -0.760 0.000 0.860 1607 G HN 0.580 nan 8.290 nan 0.000 0.504 1608 A N -0.693 122.277 122.820 0.249 0.000 2.355 1608 A HA 0.879 5.199 4.320 0.000 0.000 0.324 1608 A C -0.600 177.448 177.584 0.774 0.000 1.117 1608 A CA -0.642 51.708 52.037 0.522 0.000 0.785 1608 A CB 1.004 20.237 19.000 0.389 0.000 1.254 1608 A HN 0.888 nan 8.150 nan 0.000 0.453 1609 I N 1.568 122.598 120.570 0.766 0.000 2.418 1609 I HA 0.254 4.424 4.170 0.000 0.000 0.287 1609 I C 1.002 177.402 176.117 0.472 0.000 1.008 1609 I CA -0.190 61.483 61.300 0.621 0.000 1.104 1609 I CB 2.029 40.320 38.000 0.485 0.000 1.264 1609 I HN 1.030 nan 8.210 nan 0.000 0.438 1610 Q N 6.591 126.633 119.800 0.403 0.000 2.163 1610 Q HA 0.087 4.427 4.340 0.000 0.000 0.198 1610 Q C -0.396 175.633 176.000 0.049 0.000 0.954 1610 Q CA 0.928 56.813 55.803 0.138 0.000 0.851 1610 Q CB 0.530 29.210 28.738 -0.096 0.000 0.928 1610 Q HN 0.669 nan 8.270 nan 0.000 0.459 1611 L N -3.346 117.920 121.223 0.072 0.000 2.653 1611 L HA 0.648 4.988 4.340 0.000 0.000 0.257 1611 L C -1.570 175.311 176.870 0.018 0.000 0.969 1611 L CA -1.081 53.757 54.840 -0.003 0.000 0.869 1611 L CB 1.938 43.979 42.059 -0.029 0.000 1.439 1611 L HN -0.286 nan 8.230 nan 0.000 0.414 1612 V N 1.092 120.984 119.914 -0.036 0.000 2.623 1612 V HA 0.892 5.012 4.120 0.000 0.000 0.304 1612 V C -0.297 175.751 176.094 -0.076 0.000 1.054 1612 V CA 0.203 62.478 62.300 -0.041 0.000 0.882 1612 V CB 1.746 33.534 31.823 -0.057 0.000 1.002 1612 V HN 1.110 nan 8.190 nan 0.000 0.424 1613 S N 4.975 120.646 115.700 -0.049 0.000 2.548 1613 S HA 0.949 5.419 4.470 0.000 0.000 0.286 1613 S C -1.205 173.375 174.600 -0.034 0.000 1.098 1613 S CA -0.628 57.542 58.200 -0.050 0.000 0.930 1613 S CB 2.445 65.637 63.200 -0.014 0.000 1.070 1613 S HN 0.740 nan 8.310 nan 0.000 0.480 1618 Q N 3.719 123.534 119.800 0.025 0.000 2.307 1618 Q HA 0.149 4.489 4.340 0.000 0.000 0.261 1618 Q C 0.844 176.820 176.000 -0.039 0.000 1.051 1618 Q CA -0.032 55.752 55.803 -0.032 0.000 0.911 1618 Q CB 1.233 29.953 28.738 -0.030 0.000 1.227 1618 Q HN 0.690 nan 8.270 nan 0.000 0.418 1619 L N 1.660 122.779 121.223 -0.173 0.000 2.270 1619 L HA -0.044 4.296 4.340 0.000 0.000 0.210 1619 L C 0.596 177.430 176.870 -0.059 0.000 1.104 1619 L CA 0.298 54.995 54.840 -0.237 0.000 0.804 1619 L CB 0.029 41.858 42.059 -0.384 0.000 0.937 1619 L HN 0.403 nan 8.230 nan 0.000 0.450 1620 L N 1.845 122.939 121.223 -0.216 0.000 2.384 1620 L HA 0.151 4.491 4.340 0.000 0.000 0.258 1620 L C 0.445 176.915 176.870 -0.666 0.000 1.266 1620 L CA 0.469 54.950 54.840 -0.597 0.000 1.162 1620 L CB -0.747 40.798 42.059 -0.858 0.000 1.375 1620 L HN 0.142 nan 8.230 nan 0.000 0.420 1621 T N -3.503 110.999 114.554 -0.087 0.000 2.903 1621 T HA 0.527 4.878 4.350 0.000 0.000 0.299 1621 T C 0.780 175.670 174.700 0.315 0.000 1.093 1621 T CA -0.018 62.165 62.100 0.139 0.000 1.002 1621 T CB 1.653 70.497 68.868 -0.039 0.000 1.127 1621 T HN 0.179 nan 8.240 nan 0.000 0.488 1622 Q N 0.515 120.489 119.800 0.289 0.000 2.170 1622 Q HA 0.030 4.370 4.340 0.000 0.000 0.203 1622 Q C 2.421 178.467 176.000 0.076 0.000 0.976 1622 Q CA 2.778 58.681 55.803 0.166 0.000 0.858 1622 Q CB -1.828 26.945 28.738 0.059 0.000 0.907 1622 Q HN 1.179 nan 8.270 nan 0.000 0.433 1623 E N 0.495 120.676 120.200 -0.033 0.000 2.118 1623 E HA -0.244 4.106 4.350 0.000 0.000 0.195 1623 E C 1.676 178.277 176.600 0.001 0.000 0.992 1623 E CA 1.561 57.906 56.400 -0.091 0.000 0.804 1623 E CB -0.866 28.692 29.700 -0.237 0.000 0.741 1623 E HN 1.014 nan 8.360 nan 0.000 0.458 1624 H N -1.662 117.513 119.070 0.175 0.000 2.563 1624 H HA 0.322 4.878 4.556 -0.000 0.000 0.264 1624 H C 0.294 175.727 175.328 0.175 0.000 0.957 1624 H CA -0.158 56.010 56.048 0.201 0.000 1.173 1624 H CB 1.053 30.958 29.762 0.240 0.000 1.420 1624 H HN 0.245 nan 8.280 nan 0.000 0.551 1625 V N 2.650 122.724 119.914 0.267 0.000 2.439 1625 V HA -0.047 4.073 4.120 0.000 0.000 0.271 1625 V C 1.030 177.215 176.094 0.151 0.000 1.040 1625 V CA 0.286 62.719 62.300 0.222 0.000 1.002 1625 V CB 0.888 32.839 31.823 0.214 0.000 1.000 1625 V HN 0.415 nan 8.190 nan 0.000 0.477 1626 L N 4.410 125.718 121.223 0.142 0.000 2.145 1626 L HA 0.253 4.593 4.340 0.000 0.000 0.201 1626 L C 1.070 178.004 176.870 0.108 0.000 1.075 1626 L CA 0.982 55.888 54.840 0.110 0.000 0.773 1626 L CB -0.013 42.105 42.059 0.099 0.000 0.936 1626 L HN 0.517 nan 8.230 nan 0.000 0.451 1627 R N -0.716 119.865 120.500 0.135 0.000 2.626 1627 R HA 0.640 4.980 4.340 0.000 0.000 0.274 1627 R C -1.476 174.870 176.300 0.078 0.000 1.031 1627 R CA -0.424 55.741 56.100 0.107 0.000 0.898 1627 R CB 2.170 32.568 30.300 0.164 0.000 1.222 1627 R HN -0.004 nan 8.270 nan 0.000 0.455 1628 A N 2.480 125.288 122.820 -0.019 0.000 2.340 1628 A HA 0.556 4.876 4.320 0.000 0.000 0.297 1628 A C -0.945 176.525 177.584 -0.191 0.000 1.195 1628 A CA -0.570 51.419 52.037 -0.080 0.000 0.769 1628 A CB 1.303 20.262 19.000 -0.067 0.000 1.163 1628 A HN 0.343 nan 8.150 nan 0.000 0.472 1629 V N 3.080 122.770 119.914 -0.373 0.000 2.357 1629 V HA 0.356 4.476 4.120 0.000 0.000 0.284 1629 V C 0.253 176.230 176.094 -0.195 0.000 1.018 1629 V CA -0.055 62.029 62.300 -0.360 0.000 0.841 1629 V CB 1.059 32.468 31.823 -0.691 0.000 0.991 1629 V HN 1.034 nan 8.190 nan 0.000 0.437 1630 D N 3.395 123.732 120.400 -0.105 0.000 2.723 1630 D HA -0.158 4.482 4.640 0.000 0.000 0.236 1630 D C -0.359 175.888 176.300 -0.089 0.000 1.138 1630 D CA 0.716 54.687 54.000 -0.049 0.000 0.676 1630 D CB -0.389 40.431 40.800 0.033 0.000 1.069 1630 D HN 0.303 nan 8.370 nan 0.000 0.430 1631 V N 0.386 120.205 119.914 -0.157 0.000 2.370 1631 V HA 0.782 4.902 4.120 0.000 0.000 0.283 1631 V C 0.775 176.745 176.094 -0.207 0.000 1.023 1631 V CA -0.201 61.934 62.300 -0.275 0.000 0.857 1631 V CB 1.596 33.226 31.823 -0.323 0.000 0.985 1631 V HN 0.367 nan 8.190 nan 0.000 0.443 1632 A N 7.909 130.616 122.820 -0.189 0.000 2.320 1632 A HA 0.977 5.297 4.320 0.000 0.000 0.334 1632 A C -2.424 175.109 177.584 -0.085 0.000 1.147 1632 A CA -1.759 50.209 52.037 -0.114 0.000 0.820 1632 A CB 1.159 20.117 19.000 -0.070 0.000 1.218 1632 A HN 0.625 nan 8.150 nan 0.000 0.482 1633 P HA 0.000 nan 4.420 nan 0.000 0.216 1633 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1633 P CB 0.000 31.690 31.700 -0.017 0.000 0.726