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 3hkz_1_S DATA FIRST_RESID 5 DATA SEQUENCE VAQEIILScE INSIERGSLK NLSMVNMScN GFNVSFDIID SINIFSQKEK DATA SEQUENCE VKVIISKNRP SYSHDDFCGH GYIVTELKDS SLNNGNKYTT IISLYGLLVK DATA SEQUENCE IISNKESFLR TSQ 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.087 176.094 -0.011 0.000 1.182 5 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 5 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 6 A N 3.354 126.165 122.820 -0.015 0.000 2.984 6 A HA 0.674 4.994 4.320 -0.000 0.000 0.320 6 A C -0.262 177.308 177.584 -0.023 0.000 1.142 6 A CA -0.310 51.715 52.037 -0.020 0.000 0.772 6 A CB 0.909 19.894 19.000 -0.026 0.000 1.195 6 A HN 1.094 nan 8.150 nan 0.000 0.459 7 Q N 0.731 120.519 119.800 -0.020 0.000 2.272 7 Q HA 0.540 4.880 4.340 -0.000 0.000 0.192 7 Q C -0.410 175.573 176.000 -0.028 0.000 1.059 7 Q CA -0.102 55.688 55.803 -0.022 0.000 1.084 7 Q CB 0.953 29.680 28.738 -0.018 0.000 1.139 7 Q HN 0.740 nan 8.270 nan 0.000 0.593 8 E N 0.069 120.250 120.200 -0.031 0.000 2.412 8 E HA 0.363 4.713 4.350 -0.000 0.000 0.279 8 E C -1.670 174.904 176.600 -0.043 0.000 0.984 8 E CA -0.631 55.746 56.400 -0.039 0.000 0.788 8 E CB 1.419 31.093 29.700 -0.044 0.000 1.277 8 E HN 0.456 nan 8.360 nan 0.000 0.455 9 I N 4.134 124.671 120.570 -0.055 0.000 2.517 9 I HA 0.308 4.478 4.170 -0.000 0.000 0.280 9 I C -0.846 175.218 176.117 -0.087 0.000 1.061 9 I CA -0.465 60.792 61.300 -0.072 0.000 1.091 9 I CB 0.588 38.540 38.000 -0.080 0.000 1.205 9 I HN 0.396 nan 8.210 nan 0.000 0.459 10 I N 6.364 126.886 120.570 -0.080 0.000 2.525 10 I HA 0.623 4.793 4.170 -0.000 0.000 0.301 10 I C -0.362 175.700 176.117 -0.092 0.000 0.992 10 I CA -0.757 60.496 61.300 -0.078 0.000 1.162 10 I CB 1.638 39.605 38.000 -0.055 0.000 1.332 10 I HN 0.202 nan 8.210 nan 0.000 0.458 11 L N 3.074 124.245 121.223 -0.087 0.000 2.409 11 L HA 0.629 4.969 4.340 -0.000 0.000 0.262 11 L C -0.353 176.496 176.870 -0.035 0.000 0.992 11 L CA -0.152 54.637 54.840 -0.085 0.000 0.817 11 L CB 2.469 44.438 42.059 -0.151 0.000 1.350 11 L HN 0.727 nan 8.230 nan 0.000 0.411 12 S N 0.664 116.357 115.700 -0.012 0.000 2.457 12 S HA 0.502 4.972 4.470 -0.000 0.000 0.216 12 S C -0.196 174.417 174.600 0.022 0.000 1.392 12 S CA -0.730 57.473 58.200 0.005 0.000 1.102 12 S CB -0.069 63.136 63.200 0.008 0.000 1.114 12 S HN 0.531 nan 8.310 nan 0.000 0.484 13 c N 2.044 120.659 118.600 0.024 0.000 2.365 13 c HA 0.754 5.324 4.570 -0.000 0.000 0.374 13 c C 0.526 174.631 174.090 0.026 0.000 1.318 13 c CA -0.658 55.691 56.329 0.033 0.000 2.239 13 c CB 0.375 42.907 42.510 0.035 0.000 2.144 13 c HN 0.855 nan 8.230 nan 0.000 0.581 14 E N -0.342 119.874 120.200 0.026 0.000 2.308 14 E HA 0.487 4.837 4.350 -0.000 0.000 0.275 14 E C -1.451 175.166 176.600 0.027 0.000 0.890 14 E CA -0.399 56.016 56.400 0.024 0.000 0.754 14 E CB 1.339 31.052 29.700 0.022 0.000 1.207 14 E HN 0.390 nan 8.360 nan 0.000 0.426 15 I N 2.806 123.397 120.570 0.036 0.000 2.588 15 I HA 0.030 4.200 4.170 -0.000 0.000 0.283 15 I C 0.899 177.044 176.117 0.045 0.000 1.119 15 I CA 0.438 61.770 61.300 0.052 0.000 1.419 15 I CB 0.422 38.477 38.000 0.091 0.000 1.394 15 I HN 0.509 nan 8.210 nan 0.000 0.562 16 N N 2.052 120.775 118.700 0.038 0.000 2.436 16 N HA 0.081 4.821 4.740 -0.000 0.000 0.178 16 N C -0.588 174.944 175.510 0.037 0.000 1.026 16 N CA 0.323 53.391 53.050 0.031 0.000 0.880 16 N CB 0.300 38.797 38.487 0.018 0.000 1.061 16 N HN 0.689 nan 8.380 nan 0.000 0.434 17 S N -0.600 115.127 115.700 0.046 0.000 2.537 17 S HA 0.573 5.043 4.470 -0.000 0.000 0.270 17 S C -1.151 173.489 174.600 0.067 0.000 1.142 17 S CA -0.814 57.414 58.200 0.046 0.000 0.870 17 S CB 1.659 64.876 63.200 0.028 0.000 1.112 17 S HN -0.032 nan 8.310 nan 0.000 0.466 18 I N 2.014 122.621 120.570 0.060 0.000 2.557 18 I HA 0.347 4.517 4.170 -0.000 0.000 0.277 18 I C -0.120 176.014 176.117 0.029 0.000 1.106 18 I CA 0.182 61.517 61.300 0.058 0.000 1.180 18 I CB 0.613 38.646 38.000 0.056 0.000 1.392 18 I HN 0.637 nan 8.210 nan 0.000 0.506 19 E N 4.457 124.672 120.200 0.025 0.000 2.221 19 E HA 0.484 4.834 4.350 -0.000 0.000 0.268 19 E C -0.289 176.314 176.600 0.005 0.000 0.933 19 E CA -1.170 55.237 56.400 0.012 0.000 0.809 19 E CB 1.802 31.509 29.700 0.011 0.000 1.190 19 E HN 0.256 nan 8.360 nan 0.000 0.406 20 R N 0.936 121.436 120.500 -0.001 0.000 2.504 20 R HA 0.055 4.395 4.340 -0.000 0.000 0.291 20 R C 0.393 176.690 176.300 -0.005 0.000 0.974 20 R CA 0.191 56.288 56.100 -0.006 0.000 1.077 20 R CB 0.111 30.406 30.300 -0.007 0.000 0.926 20 R HN 0.532 nan 8.270 nan 0.000 0.407 21 G N 0.431 109.227 108.800 -0.008 0.000 2.504 21 G HA2 0.069 4.029 3.960 -0.000 0.000 0.288 21 G HA3 0.069 4.029 3.960 -0.000 0.000 0.288 21 G C 0.500 175.394 174.900 -0.011 0.000 1.182 21 G CA -0.694 44.401 45.100 -0.008 0.000 0.894 21 G HN 0.602 nan 8.290 nan 0.000 0.521 22 S N -0.445 115.248 115.700 -0.011 0.000 3.009 22 S HA 0.283 4.753 4.470 -0.000 0.000 0.243 22 S C 0.305 174.898 174.600 -0.012 0.000 1.012 22 S CA -0.049 58.144 58.200 -0.011 0.000 1.113 22 S CB -0.696 62.498 63.200 -0.010 0.000 0.827 22 S HN 0.286 nan 8.310 nan 0.000 0.495 23 L N -0.342 120.873 121.223 -0.013 0.000 2.332 23 L HA 0.506 4.846 4.340 -0.000 0.000 0.242 23 L C -0.364 176.497 176.870 -0.015 0.000 1.127 23 L CA -0.866 53.965 54.840 -0.014 0.000 0.948 23 L CB 1.113 43.162 42.059 -0.016 0.000 1.553 23 L HN -0.086 nan 8.230 nan 0.000 0.419 24 K N 2.123 122.514 120.400 -0.015 0.000 2.339 24 K HA 0.241 4.561 4.320 -0.000 0.000 0.286 24 K C -0.782 175.805 176.600 -0.021 0.000 1.050 24 K CA -0.177 56.100 56.287 -0.017 0.000 0.956 24 K CB 0.095 32.586 32.500 -0.015 0.000 0.990 24 K HN 0.612 nan 8.250 nan 0.000 0.475 25 N N 2.360 121.045 118.700 -0.024 0.000 2.573 25 N HA -0.230 4.510 4.740 -0.000 0.000 0.280 25 N C -1.049 174.439 175.510 -0.036 0.000 1.187 25 N CA 0.617 53.648 53.050 -0.032 0.000 0.717 25 N CB -0.786 37.680 38.487 -0.034 0.000 0.899 25 N HN 0.439 nan 8.380 nan 0.000 0.546 26 L N 0.106 121.308 121.223 -0.034 0.000 2.582 26 L HA 0.498 4.838 4.340 -0.000 0.000 0.257 26 L C -1.005 175.850 176.870 -0.025 0.000 0.974 26 L CA -0.313 54.508 54.840 -0.032 0.000 0.851 26 L CB 2.484 44.529 42.059 -0.024 0.000 1.424 26 L HN 0.302 nan 8.230 nan 0.000 0.412 27 S N 4.341 120.030 115.700 -0.018 0.000 2.776 27 S HA 0.470 4.940 4.470 -0.000 0.000 0.284 27 S C -0.360 174.261 174.600 0.035 0.000 1.160 27 S CA -0.642 57.560 58.200 0.003 0.000 1.051 27 S CB 1.642 64.839 63.200 -0.005 0.000 1.037 27 S HN 0.543 nan 8.310 nan 0.000 0.485 28 M N 3.289 122.905 119.600 0.026 0.000 2.618 28 M HA 0.131 4.611 4.480 -0.000 0.000 0.322 28 M C -0.476 175.849 176.300 0.042 0.000 1.471 28 M CA -0.009 55.308 55.300 0.029 0.000 1.450 28 M CB -0.065 32.537 32.600 0.004 0.000 1.444 28 M HN 0.439 nan 8.290 nan 0.000 0.471 29 V N 5.154 125.126 119.914 0.097 0.000 2.341 29 V HA 0.024 4.144 4.120 -0.000 0.000 0.248 29 V C 0.338 176.423 176.094 -0.016 0.000 1.107 29 V CA -0.471 61.903 62.300 0.124 0.000 1.069 29 V CB -0.831 31.208 31.823 0.359 0.000 1.177 29 V HN 0.624 nan 8.190 nan 0.000 0.492 30 N N 4.981 123.673 118.700 -0.014 0.000 2.508 30 N HA 0.567 5.307 4.740 -0.000 0.000 0.264 30 N C -0.385 175.097 175.510 -0.046 0.000 1.216 30 N CA 0.173 53.193 53.050 -0.050 0.000 0.943 30 N CB 0.932 39.406 38.487 -0.021 0.000 1.113 30 N HN 0.531 nan 8.380 nan 0.000 0.447 31 M N 0.101 119.660 119.600 -0.067 0.000 2.531 31 M HA 0.343 4.823 4.480 -0.000 0.000 0.286 31 M C -1.072 175.221 176.300 -0.012 0.000 1.232 31 M CA -0.744 54.531 55.300 -0.042 0.000 0.877 31 M CB 2.223 34.775 32.600 -0.081 0.000 1.726 31 M HN 0.514 nan 8.290 nan 0.000 0.463 32 S N -0.078 115.628 115.700 0.010 0.000 2.500 32 S HA 0.691 5.161 4.470 -0.000 0.000 0.301 32 S C -0.612 174.017 174.600 0.047 0.000 1.092 32 S CA -0.833 57.385 58.200 0.029 0.000 1.030 32 S CB 2.139 65.352 63.200 0.021 0.000 1.031 32 S HN 0.869 nan 8.310 nan 0.000 0.483 33 c N 1.232 119.881 118.600 0.082 0.000 3.070 33 c HA 0.456 5.026 4.570 -0.000 0.000 0.076 33 c C -0.317 173.842 174.090 0.115 0.000 2.295 33 c CA -0.432 55.959 56.329 0.102 0.000 1.731 33 c CB -0.063 42.535 42.510 0.146 0.000 2.780 33 c HN 0.976 nan 8.230 nan 0.000 0.381 34 N N 0.651 119.467 118.700 0.192 0.000 3.170 34 N HA 0.336 5.076 4.740 -0.000 0.000 0.305 34 N C 0.521 176.151 175.510 0.201 0.000 1.499 34 N CA 0.800 53.961 53.050 0.185 0.000 1.110 34 N CB 0.327 38.927 38.487 0.189 0.000 1.390 34 N HN 1.070 nan 8.380 nan 0.000 0.508 35 G N 0.095 108.945 108.800 0.083 0.000 2.284 35 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.247 35 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.247 35 G C -0.253 174.569 174.900 -0.130 0.000 1.012 35 G CA -0.353 44.714 45.100 -0.056 0.000 0.618 35 G HN 0.390 nan 8.290 nan 0.000 0.521 36 F N 2.541 122.493 119.950 0.004 0.000 2.444 36 F HA 0.437 4.964 4.527 -0.000 0.000 0.360 36 F C 0.646 176.441 175.800 -0.009 0.000 1.106 36 F CA -0.903 57.098 58.000 0.002 0.000 1.170 36 F CB 0.717 39.720 39.000 0.005 0.000 1.113 36 F HN -0.091 nan 8.300 nan 0.000 0.521 37 N N 3.243 122.010 118.700 0.112 0.000 2.442 37 N HA 0.261 5.001 4.740 -0.000 0.000 0.265 37 N C -0.672 174.872 175.510 0.057 0.000 1.138 37 N CA 0.037 53.122 53.050 0.057 0.000 0.956 37 N CB 1.492 39.987 38.487 0.014 0.000 1.067 37 N HN 0.219 nan 8.380 nan 0.000 0.474 38 V N 1.329 121.244 119.914 0.001 0.000 2.680 38 V HA 0.668 4.788 4.120 -0.000 0.000 0.309 38 V C -0.491 175.482 176.094 -0.203 0.000 1.052 38 V CA -0.603 61.652 62.300 -0.074 0.000 0.908 38 V CB 1.944 33.721 31.823 -0.077 0.000 1.001 38 V HN 0.823 nan 8.190 nan 0.000 0.431 39 S N 3.095 118.621 115.700 -0.291 0.000 2.570 39 S HA 0.683 5.153 4.470 -0.000 0.000 0.286 39 S C -1.202 173.211 174.600 -0.311 0.000 1.143 39 S CA -0.811 57.144 58.200 -0.408 0.000 0.921 39 S CB 0.765 63.866 63.200 -0.166 0.000 1.108 39 S HN 0.396 nan 8.310 nan 0.000 0.456 40 F N 0.605 120.677 119.950 0.203 0.000 2.425 40 F HA 0.577 5.104 4.527 -0.000 0.000 0.331 40 F C 0.585 176.392 175.800 0.012 0.000 1.085 40 F CA -1.022 57.080 58.000 0.171 0.000 1.028 40 F CB 0.527 39.800 39.000 0.456 0.000 1.177 40 F HN 0.406 nan 8.300 nan 0.000 0.487 41 D N 1.952 122.374 120.400 0.038 0.000 2.372 41 D HA 0.393 5.033 4.640 -0.000 0.000 0.243 41 D C -0.299 176.044 176.300 0.071 0.000 1.121 41 D CA 0.531 54.536 54.000 0.008 0.000 0.898 41 D CB 1.437 42.184 40.800 -0.087 0.000 1.202 41 D HN 0.201 nan 8.370 nan 0.000 0.428 42 I N 1.656 122.241 120.570 0.024 0.000 2.908 42 I HA 0.291 4.461 4.170 -0.000 0.000 0.300 42 I C -0.478 175.587 176.117 -0.086 0.000 1.385 42 I CA -0.544 60.727 61.300 -0.049 0.000 1.004 42 I CB 2.066 40.008 38.000 -0.098 0.000 1.309 42 I HN 0.265 nan 8.210 nan 0.000 0.449 43 I N 3.797 124.291 120.570 -0.127 0.000 2.566 43 I HA 0.250 4.420 4.170 -0.000 0.000 0.303 43 I C 0.734 176.764 176.117 -0.145 0.000 0.983 43 I CA -0.424 60.813 61.300 -0.106 0.000 1.235 43 I CB 1.149 39.104 38.000 -0.074 0.000 1.386 43 I HN 0.473 nan 8.210 nan 0.000 0.494 44 D N 1.221 121.556 120.400 -0.109 0.000 2.137 44 D HA -0.142 4.498 4.640 -0.000 0.000 0.202 44 D C 2.160 178.393 176.300 -0.113 0.000 0.970 44 D CA 1.530 55.461 54.000 -0.115 0.000 0.837 44 D CB -0.054 40.698 40.800 -0.080 0.000 0.981 44 D HN 0.611 nan 8.370 nan 0.000 0.475 45 S N 0.453 116.102 115.700 -0.085 0.000 2.400 45 S HA -0.139 4.331 4.470 -0.000 0.000 0.232 45 S C 1.988 176.537 174.600 -0.086 0.000 1.025 45 S CA 0.444 58.601 58.200 -0.071 0.000 0.993 45 S CB -0.565 62.607 63.200 -0.047 0.000 0.808 45 S HN 0.286 nan 8.310 nan 0.000 0.478 46 I N 1.436 121.939 120.570 -0.112 0.000 3.241 46 I HA -0.012 4.158 4.170 -0.000 0.000 0.280 46 I C -0.478 175.521 176.117 -0.196 0.000 1.320 46 I CA 0.215 61.438 61.300 -0.129 0.000 1.413 46 I CB -1.055 36.860 38.000 -0.141 0.000 1.060 46 I HN 0.420 nan 8.210 nan 0.000 0.500 47 N N 0.101 118.671 118.700 -0.217 0.000 4.102 47 N HA -0.174 4.566 4.740 -0.000 0.000 0.315 47 N C -0.480 174.683 175.510 -0.578 0.000 2.203 47 N CA 0.511 53.392 53.050 -0.282 0.000 2.949 47 N CB -0.079 38.306 38.487 -0.169 0.000 0.308 47 N HN 0.165 nan 8.380 nan 0.000 0.727 48 I N 0.565 120.746 120.570 -0.649 0.000 4.883 48 I HA 0.687 4.857 4.170 -0.000 0.000 0.180 48 I C 0.166 175.516 176.117 -1.279 0.000 1.223 48 I CA -0.459 60.141 61.300 -1.167 0.000 1.616 48 I CB 0.374 38.036 38.000 -0.563 0.000 1.401 48 I HN 0.354 nan 8.210 nan 0.000 0.487 49 F N -1.637 118.308 119.950 -0.009 0.000 2.923 49 F HA 0.472 4.999 4.527 0.000 0.000 0.323 49 F C -0.047 175.767 175.800 0.024 0.000 1.189 49 F CA -0.932 57.079 58.000 0.019 0.000 0.930 49 F CB 1.020 40.048 39.000 0.047 0.000 1.414 49 F HN 0.156 nan 8.300 nan 0.000 0.496 50 S N -0.023 115.820 115.700 0.239 0.000 2.672 50 S HA 0.188 4.658 4.470 -0.000 0.000 0.276 50 S C 0.816 175.491 174.600 0.126 0.000 1.207 50 S CA -0.598 57.682 58.200 0.134 0.000 1.002 50 S CB 1.040 64.299 63.200 0.098 0.000 0.998 50 S HN 0.587 nan 8.310 nan 0.000 0.542 51 Q N 1.332 121.182 119.800 0.084 0.000 2.173 51 Q HA -0.122 4.218 4.340 -0.000 0.000 0.208 51 Q C 0.369 176.409 176.000 0.067 0.000 0.989 51 Q CA 1.516 57.360 55.803 0.069 0.000 0.872 51 Q CB -0.331 28.435 28.738 0.047 0.000 0.909 51 Q HN 0.590 nan 8.270 nan 0.000 0.420 52 K N 0.361 120.798 120.400 0.063 0.000 2.723 52 K HA 0.275 4.595 4.320 -0.000 0.000 0.229 52 K C -1.391 175.240 176.600 0.052 0.000 1.022 52 K CA -0.001 56.318 56.287 0.053 0.000 1.045 52 K CB 1.183 33.706 32.500 0.038 0.000 1.227 52 K HN -0.054 nan 8.250 nan 0.000 0.516 53 E N 2.060 122.294 120.200 0.057 0.000 2.259 53 E HA 0.383 4.733 4.350 -0.000 0.000 0.257 53 E C -1.005 175.605 176.600 0.015 0.000 0.998 53 E CA -0.808 55.616 56.400 0.041 0.000 0.866 53 E CB 1.251 30.982 29.700 0.052 0.000 1.220 53 E HN 0.241 nan 8.360 nan 0.000 0.415 54 K N 0.971 121.373 120.400 0.003 0.000 2.274 54 K HA 0.515 4.835 4.320 -0.000 0.000 0.262 54 K C -1.582 175.005 176.600 -0.021 0.000 0.961 54 K CA -0.715 55.570 56.287 -0.002 0.000 0.833 54 K CB 2.124 34.628 32.500 0.006 0.000 1.102 54 K HN 0.218 nan 8.250 nan 0.000 0.436 55 V N 2.969 122.872 119.914 -0.019 0.000 2.851 55 V HA 0.335 4.455 4.120 -0.000 0.000 0.307 55 V C -1.470 174.617 176.094 -0.012 0.000 1.129 55 V CA -0.843 61.437 62.300 -0.033 0.000 0.932 55 V CB 2.270 34.064 31.823 -0.048 0.000 1.024 55 V HN 0.674 nan 8.190 nan 0.000 0.426 56 K N 3.445 123.833 120.400 -0.020 0.000 2.110 56 K HA 0.803 5.123 4.320 -0.000 0.000 0.263 56 K C -1.312 175.277 176.600 -0.019 0.000 0.975 56 K CA -0.515 55.761 56.287 -0.018 0.000 0.895 56 K CB 2.045 34.531 32.500 -0.023 0.000 1.060 56 K HN 0.501 nan 8.250 nan 0.000 0.448 57 V N 3.251 123.153 119.914 -0.020 0.000 2.409 57 V HA 0.401 4.521 4.120 -0.000 0.000 0.290 57 V C 0.196 176.251 176.094 -0.064 0.000 1.017 57 V CA -0.967 61.317 62.300 -0.027 0.000 0.841 57 V CB 1.054 32.893 31.823 0.027 0.000 1.003 57 V HN 0.739 nan 8.190 nan 0.000 0.426 58 I N 4.798 125.314 120.570 -0.090 0.000 2.474 58 I HA 0.657 4.827 4.170 -0.000 0.000 0.287 58 I C 0.281 176.336 176.117 -0.104 0.000 1.048 58 I CA -0.011 61.234 61.300 -0.092 0.000 1.383 58 I CB 0.559 38.501 38.000 -0.096 0.000 1.412 58 I HN 0.735 nan 8.210 nan 0.000 0.531 59 I N 5.864 126.380 120.570 -0.089 0.000 2.956 59 I HA 0.219 4.389 4.170 -0.000 0.000 0.311 59 I C 0.511 176.596 176.117 -0.053 0.000 1.436 59 I CA -0.180 61.068 61.300 -0.086 0.000 0.872 59 I CB 0.428 38.370 38.000 -0.097 0.000 2.099 59 I HN 0.804 nan 8.210 nan 0.000 0.624 60 S N 1.511 117.197 115.700 -0.023 0.000 2.681 60 S HA 0.465 4.935 4.470 -0.000 0.000 0.299 60 S C 0.727 175.387 174.600 0.099 0.000 1.113 60 S CA -0.701 57.499 58.200 0.001 0.000 1.013 60 S CB 2.277 65.452 63.200 -0.041 0.000 1.076 60 S HN 0.385 nan 8.310 nan 0.000 0.534 61 K N 0.617 121.065 120.400 0.079 0.000 2.400 61 K HA 0.151 4.471 4.320 -0.000 0.000 0.194 61 K C 0.869 177.548 176.600 0.132 0.000 1.033 61 K CA 0.248 56.632 56.287 0.162 0.000 1.021 61 K CB -0.194 32.342 32.500 0.061 0.000 0.808 61 K HN 0.585 nan 8.250 nan 0.000 0.505 62 N N 1.759 120.434 118.700 -0.042 0.000 2.322 62 N HA -0.001 4.739 4.740 -0.000 0.000 0.216 62 N C -0.648 174.626 175.510 -0.394 0.000 1.144 62 N CA -0.154 52.798 53.050 -0.164 0.000 0.830 62 N CB 0.185 38.610 38.487 -0.103 0.000 1.034 62 N HN 0.077 nan 8.380 nan 0.000 0.484 63 R N 0.822 120.791 120.500 -0.884 0.000 3.022 63 R HA -0.103 4.237 4.340 -0.000 0.000 0.248 63 R C -2.618 173.389 176.300 -0.487 0.000 0.874 63 R CA -0.254 55.079 56.100 -1.278 0.000 0.626 63 R CB -0.800 28.716 30.300 -1.307 0.000 1.255 63 R HN 0.055 nan 8.270 nan 0.000 0.496 64 P HA -0.013 nan 4.420 nan 0.000 0.257 64 P C -0.099 177.195 177.300 -0.010 0.000 1.359 64 P CA 0.518 63.536 63.100 -0.137 0.000 1.239 64 P CB 0.455 32.087 31.700 -0.113 0.000 1.549 65 S N 3.333 119.061 115.700 0.046 0.000 2.691 65 S HA 0.007 4.477 4.470 -0.000 0.000 0.320 65 S C 0.161 174.906 174.600 0.243 0.000 1.241 65 S CA 0.307 58.610 58.200 0.172 0.000 1.028 65 S CB -0.714 62.496 63.200 0.016 0.000 0.726 65 S HN 0.553 nan 8.310 nan 0.000 0.488 66 Y N -1.793 118.491 120.300 -0.027 0.000 2.871 66 Y HA 0.816 5.366 4.550 -0.000 0.000 0.331 66 Y C -0.469 175.460 175.900 0.048 0.000 1.378 66 Y CA -0.784 57.318 58.100 0.003 0.000 1.079 66 Y CB 0.583 39.042 38.460 -0.001 0.000 1.441 66 Y HN 1.141 nan 8.280 nan 0.000 0.446 67 S N -2.041 113.734 115.700 0.125 0.000 2.752 67 S HA 0.395 4.865 4.470 -0.000 0.000 0.284 67 S C -0.152 174.679 174.600 0.384 0.000 1.189 67 S CA -0.263 58.038 58.200 0.168 0.000 0.835 67 S CB 0.671 63.936 63.200 0.108 0.000 1.192 67 S HN 0.881 nan 8.310 nan 0.000 0.506 68 H N 1.417 120.544 119.070 0.094 0.000 2.304 68 H HA -0.131 4.425 4.556 0.000 0.000 0.287 68 H C 1.097 176.509 175.328 0.140 0.000 1.112 68 H CA 2.588 58.707 56.048 0.118 0.000 1.200 68 H CB -1.386 28.418 29.762 0.071 0.000 1.349 68 H HN 0.736 nan 8.280 nan 0.000 0.477 69 D N 1.109 121.657 120.400 0.247 0.000 2.384 69 D HA -0.047 4.593 4.640 -0.000 0.000 0.222 69 D C -0.170 176.248 176.300 0.197 0.000 0.976 69 D CA 0.874 54.983 54.000 0.181 0.000 0.915 69 D CB -0.137 40.727 40.800 0.106 0.000 0.896 69 D HN 0.527 nan 8.370 nan 0.000 0.523 70 D N 0.308 120.842 120.400 0.223 0.000 2.193 70 D HA 0.120 4.760 4.640 -0.000 0.000 0.244 70 D C -0.539 175.903 176.300 0.238 0.000 1.064 70 D CA -0.649 53.468 54.000 0.195 0.000 0.845 70 D CB 1.541 42.443 40.800 0.170 0.000 1.148 70 D HN -0.048 nan 8.370 nan 0.000 0.464 71 F N 3.087 123.070 119.950 0.057 0.000 2.375 71 F HA 0.339 4.866 4.527 -0.000 0.000 0.362 71 F C -1.054 174.688 175.800 -0.096 0.000 1.129 71 F CA -1.118 56.895 58.000 0.022 0.000 1.154 71 F CB 0.179 39.255 39.000 0.126 0.000 1.205 71 F HN 0.213 nan 8.300 nan 0.000 0.513 72 C N 4.307 123.367 119.300 -0.399 0.000 2.547 72 C HA 0.972 5.432 4.460 -0.000 0.000 0.313 72 C C 0.466 175.209 174.990 -0.413 0.000 1.191 72 C CA -0.503 58.195 59.018 -0.533 0.000 1.474 72 C CB 0.936 28.324 27.740 -0.587 0.000 2.081 72 C HN 1.123 nan 8.230 nan 0.000 0.476 73 G N 0.494 109.054 108.800 -0.399 0.000 2.827 73 G HA2 0.843 4.803 3.960 -0.000 0.000 0.296 73 G HA3 0.843 4.803 3.960 -0.000 0.000 0.296 73 G C -1.700 173.075 174.900 -0.208 0.000 1.362 73 G CA -0.485 44.458 45.100 -0.262 0.000 0.809 73 G HN 0.988 nan 8.290 nan 0.000 0.522 74 H N -2.783 116.147 119.070 -0.233 0.000 3.012 74 H HA 0.859 5.415 4.556 -0.000 0.000 0.367 74 H C -0.016 175.125 175.328 -0.311 0.000 1.211 74 H CA -0.542 55.244 56.048 -0.436 0.000 1.139 74 H CB 1.746 30.970 29.762 -0.896 0.000 1.838 74 H HN 1.341 nan 8.280 nan 0.000 0.550 75 G N -0.137 108.530 108.800 -0.221 0.000 2.494 75 G HA2 0.386 4.346 3.960 -0.000 0.000 0.308 75 G HA3 0.386 4.346 3.960 -0.000 0.000 0.308 75 G C -1.982 172.719 174.900 -0.332 0.000 1.263 75 G CA -0.951 44.098 45.100 -0.085 0.000 0.840 75 G HN 0.529 nan 8.290 nan 0.000 0.479 76 Y N -1.261 119.045 120.300 0.010 0.000 2.833 76 Y HA 0.781 5.331 4.550 0.000 0.000 0.319 76 Y C 0.209 176.128 175.900 0.031 0.000 1.254 76 Y CA -1.325 56.779 58.100 0.007 0.000 1.138 76 Y CB 1.704 40.168 38.460 0.007 0.000 1.352 76 Y HN 0.313 nan 8.280 nan 0.000 0.546 77 I N 1.498 122.191 120.570 0.204 0.000 2.689 77 I HA 0.605 4.775 4.170 -0.000 0.000 0.299 77 I C -1.197 174.983 176.117 0.105 0.000 1.059 77 I CA -1.080 60.296 61.300 0.126 0.000 1.055 77 I CB 1.479 39.529 38.000 0.084 0.000 1.243 77 I HN 0.268 nan 8.210 nan 0.000 0.425 78 V N 2.986 122.953 119.914 0.089 0.000 2.711 78 V HA 0.647 4.767 4.120 -0.000 0.000 0.304 78 V C -0.322 175.808 176.094 0.059 0.000 1.097 78 V CA -0.388 61.953 62.300 0.068 0.000 0.906 78 V CB 2.018 33.880 31.823 0.063 0.000 1.015 78 V HN 0.954 nan 8.190 nan 0.000 0.427 79 T N 2.384 116.966 114.554 0.047 0.000 2.906 79 T HA 0.868 5.218 4.350 -0.000 0.000 0.295 79 T C -0.120 174.600 174.700 0.032 0.000 1.075 79 T CA -0.310 61.816 62.100 0.043 0.000 1.005 79 T CB 3.040 71.934 68.868 0.044 0.000 1.136 79 T HN 0.971 nan 8.240 nan 0.000 0.498 80 E N 0.270 120.488 120.200 0.030 0.000 3.284 80 E HA 0.109 4.459 4.350 -0.000 0.000 0.250 80 E C -0.056 176.552 176.600 0.013 0.000 1.167 80 E CA -0.398 56.013 56.400 0.019 0.000 1.689 80 E CB -0.132 29.577 29.700 0.014 0.000 2.504 80 E HN 0.301 nan 8.360 nan 0.000 1.028 81 L N 1.357 122.584 121.223 0.008 0.000 2.609 81 L HA 0.330 4.670 4.340 -0.000 0.000 0.230 81 L C 0.671 177.542 176.870 0.002 0.000 1.064 81 L CA 0.583 55.421 54.840 -0.003 0.000 0.873 81 L CB 0.457 42.507 42.059 -0.015 0.000 1.139 81 L HN 0.322 nan 8.230 nan 0.000 0.490 82 K N -1.988 118.420 120.400 0.013 0.000 2.280 82 K HA 0.438 4.758 4.320 -0.000 0.000 0.234 82 K C -0.995 175.631 176.600 0.044 0.000 1.028 82 K CA -0.854 55.448 56.287 0.026 0.000 0.882 82 K CB 1.475 33.987 32.500 0.020 0.000 1.194 82 K HN -0.316 nan 8.250 nan 0.000 0.458 83 D N 1.194 121.632 120.400 0.063 0.000 2.549 83 D HA 0.163 4.803 4.640 -0.000 0.000 0.251 83 D C -1.389 174.965 176.300 0.091 0.000 1.153 83 D CA -0.253 53.794 54.000 0.078 0.000 0.861 83 D CB 1.779 42.637 40.800 0.096 0.000 1.207 83 D HN 0.641 nan 8.370 nan 0.000 0.543 84 S N 1.620 117.374 115.700 0.090 0.000 2.498 84 S HA 0.493 4.963 4.470 -0.000 0.000 0.317 84 S C 0.075 174.762 174.600 0.145 0.000 1.090 84 S CA -0.760 57.507 58.200 0.111 0.000 1.089 84 S CB 1.775 65.022 63.200 0.077 0.000 0.997 84 S HN 0.208 nan 8.310 nan 0.000 0.470 85 S N 2.636 118.472 115.700 0.227 0.000 2.669 85 S HA 0.764 5.234 4.470 -0.000 0.000 0.270 85 S C -0.674 174.141 174.600 0.358 0.000 1.225 85 S CA -0.711 57.657 58.200 0.280 0.000 0.991 85 S CB 0.749 64.117 63.200 0.280 0.000 0.987 85 S HN 0.935 nan 8.310 nan 0.000 0.552 86 L N 2.513 123.940 121.223 0.340 0.000 2.526 86 L HA 0.547 4.887 4.340 -0.000 0.000 0.263 86 L C -1.662 175.413 176.870 0.340 0.000 0.943 86 L CA -0.390 54.638 54.840 0.314 0.000 0.859 86 L CB 1.929 44.087 42.059 0.166 0.000 1.313 86 L HN 0.606 nan 8.230 nan 0.000 0.406 87 N N 4.519 123.465 118.700 0.411 0.000 3.228 87 N HA 0.288 5.028 4.740 -0.000 0.000 0.289 87 N C -0.015 175.565 175.510 0.115 0.000 1.419 87 N CA -0.181 53.004 53.050 0.226 0.000 1.088 87 N CB 0.053 38.674 38.487 0.223 0.000 1.357 87 N HN 0.597 nan 8.380 nan 0.000 0.504 88 N N -0.909 117.872 118.700 0.135 0.000 2.707 88 N HA -0.242 4.498 4.740 -0.000 0.000 0.245 88 N C 0.820 176.359 175.510 0.049 0.000 1.103 88 N CA 1.897 54.995 53.050 0.081 0.000 0.882 88 N CB -0.665 37.859 38.487 0.061 0.000 1.160 88 N HN 0.604 nan 8.380 nan 0.000 0.587 89 G N -0.314 108.520 108.800 0.057 0.000 3.038 89 G HA2 0.181 4.141 3.960 -0.000 0.000 0.168 89 G HA3 0.181 4.141 3.960 -0.000 0.000 0.168 89 G C -0.377 174.515 174.900 -0.014 0.000 1.559 89 G CA 0.113 45.227 45.100 0.024 0.000 0.990 89 G HN 0.300 nan 8.290 nan 0.000 0.765 90 N N 1.385 120.063 118.700 -0.037 0.000 2.344 90 N HA 0.413 5.153 4.740 -0.000 0.000 0.236 90 N C -0.400 174.847 175.510 -0.438 0.000 1.279 90 N CA 0.381 53.323 53.050 -0.181 0.000 0.882 90 N CB 0.616 39.020 38.487 -0.137 0.000 1.110 90 N HN 0.379 nan 8.380 nan 0.000 0.436 91 K N 0.060 120.142 120.400 -0.531 0.000 2.295 91 K HA 0.554 4.874 4.320 -0.000 0.000 0.239 91 K C -1.227 174.940 176.600 -0.722 0.000 0.991 91 K CA -0.662 55.326 56.287 -0.499 0.000 0.845 91 K CB 1.305 33.713 32.500 -0.153 0.000 1.197 91 K HN 0.515 nan 8.250 nan 0.000 0.441 92 Y N -0.408 119.967 120.300 0.125 0.000 2.362 92 Y HA 0.296 4.846 4.550 -0.000 0.000 0.326 92 Y C -0.533 175.410 175.900 0.071 0.000 1.083 92 Y CA -1.105 57.076 58.100 0.134 0.000 1.073 92 Y CB 2.055 40.633 38.460 0.197 0.000 1.211 92 Y HN 0.571 nan 8.280 nan 0.000 0.433 93 T N -1.005 113.641 114.554 0.154 0.000 2.907 93 T HA 0.894 5.244 4.350 -0.000 0.000 0.292 93 T C -0.610 174.139 174.700 0.082 0.000 1.043 93 T CA -0.911 61.247 62.100 0.096 0.000 1.003 93 T CB 2.243 71.141 68.868 0.050 0.000 1.084 93 T HN 0.455 nan 8.240 nan 0.000 0.483 94 T N 1.835 116.444 114.554 0.092 0.000 2.912 94 T HA 0.688 5.038 4.350 -0.000 0.000 0.299 94 T C -0.734 174.020 174.700 0.090 0.000 1.052 94 T CA -0.767 61.406 62.100 0.121 0.000 0.996 94 T CB 0.949 69.929 68.868 0.186 0.000 1.070 94 T HN 0.758 nan 8.240 nan 0.000 0.465 95 I N 2.535 123.146 120.570 0.069 0.000 2.607 95 I HA 0.541 4.711 4.170 -0.000 0.000 0.290 95 I C -1.214 174.870 176.117 -0.055 0.000 1.129 95 I CA -1.171 60.136 61.300 0.011 0.000 1.042 95 I CB 1.928 39.924 38.000 -0.007 0.000 1.242 95 I HN 0.342 nan 8.210 nan 0.000 0.421 96 I N 2.833 123.343 120.570 -0.101 0.000 2.693 96 I HA 0.367 4.537 4.170 -0.000 0.000 0.303 96 I C 1.393 177.424 176.117 -0.144 0.000 1.025 96 I CA -0.251 60.923 61.300 -0.209 0.000 1.086 96 I CB 2.073 39.881 38.000 -0.320 0.000 1.268 96 I HN 0.689 nan 8.210 nan 0.000 0.440 97 S N 3.198 118.810 115.700 -0.147 0.000 2.452 97 S HA -0.175 4.295 4.470 -0.000 0.000 0.253 97 S C 0.439 174.975 174.600 -0.107 0.000 1.061 97 S CA 1.622 59.761 58.200 -0.101 0.000 1.273 97 S CB -0.238 62.914 63.200 -0.079 0.000 1.191 97 S HN 0.505 nan 8.310 nan 0.000 0.430 98 L N -1.508 119.650 121.223 -0.108 0.000 2.469 98 L HA 0.491 4.831 4.340 -0.000 0.000 0.256 98 L C -1.934 174.854 176.870 -0.137 0.000 1.006 98 L CA -0.770 53.931 54.840 -0.232 0.000 0.832 98 L CB 1.266 43.087 42.059 -0.396 0.000 1.421 98 L HN 0.445 nan 8.230 nan 0.000 0.410 99 Y N 0.277 120.560 120.300 -0.028 0.000 2.758 99 Y HA 0.139 4.689 4.550 -0.000 0.000 0.065 99 Y C 0.335 176.224 175.900 -0.018 0.000 1.918 99 Y CA 0.790 58.882 58.100 -0.014 0.000 1.209 99 Y CB -1.576 36.878 38.460 -0.009 0.000 1.864 99 Y HN 0.661 nan 8.280 nan 0.000 0.294 100 G N 2.137 110.998 108.800 0.101 0.000 2.524 100 G HA2 0.678 4.638 3.960 -0.000 0.000 0.310 100 G HA3 0.678 4.638 3.960 -0.000 0.000 0.310 100 G C 0.082 175.070 174.900 0.146 0.000 1.279 100 G CA -0.469 44.686 45.100 0.092 0.000 0.974 100 G HN 0.627 nan 8.290 nan 0.000 0.484 101 L N 0.036 121.397 121.223 0.229 0.000 5.036 101 L HA -0.211 4.129 4.340 -0.000 0.000 0.395 101 L C 2.080 179.024 176.870 0.123 0.000 0.792 101 L CA 1.478 56.436 54.840 0.197 0.000 2.205 101 L CB -1.488 40.670 42.059 0.166 0.000 1.065 101 L HN 0.613 nan 8.230 nan 0.000 0.632 102 L N 0.223 121.510 121.223 0.107 0.000 2.786 102 L HA -0.017 4.323 4.340 -0.000 0.000 0.250 102 L C 1.479 178.397 176.870 0.080 0.000 1.151 102 L CA 0.148 55.037 54.840 0.082 0.000 0.910 102 L CB -0.007 42.098 42.059 0.076 0.000 1.082 102 L HN 0.166 nan 8.230 nan 0.000 0.433 103 V N 1.141 121.116 119.914 0.101 0.000 3.095 103 V HA 0.138 4.258 4.120 -0.000 0.000 0.388 103 V C 0.222 176.354 176.094 0.065 0.000 1.286 103 V CA 0.062 62.417 62.300 0.092 0.000 1.406 103 V CB -1.032 30.873 31.823 0.137 0.000 1.363 103 V HN 0.489 nan 8.190 nan 0.000 0.532 104 K N -0.621 119.806 120.400 0.045 0.000 2.755 104 K HA 0.332 4.652 4.320 -0.000 0.000 0.294 104 K C -0.628 175.983 176.600 0.019 0.000 1.060 104 K CA -1.046 55.254 56.287 0.021 0.000 0.845 104 K CB 0.758 33.258 32.500 0.001 0.000 1.539 104 K HN -0.037 nan 8.250 nan 0.000 0.379 105 I N 1.944 122.519 120.570 0.008 0.000 2.933 105 I HA 0.026 4.196 4.170 -0.000 0.000 0.308 105 I C 0.406 176.530 176.117 0.012 0.000 1.122 105 I CA 0.119 61.425 61.300 0.009 0.000 2.449 105 I CB -0.985 37.017 38.000 0.003 0.000 1.646 105 I HN 0.360 nan 8.210 nan 0.000 1.133 106 I N 3.559 124.141 120.570 0.021 0.000 2.260 106 I HA 0.104 4.274 4.170 -0.000 0.000 0.297 106 I C -0.094 176.040 176.117 0.028 0.000 1.143 106 I CA 0.673 61.988 61.300 0.026 0.000 1.271 106 I CB 0.006 38.029 38.000 0.039 0.000 1.461 106 I HN 0.241 nan 8.210 nan 0.000 0.530 107 S N 5.679 121.394 115.700 0.025 0.000 2.756 107 S HA 0.310 4.780 4.470 -0.000 0.000 0.303 107 S C 0.075 174.699 174.600 0.039 0.000 1.135 107 S CA -0.761 57.456 58.200 0.030 0.000 1.066 107 S CB 0.856 64.070 63.200 0.023 0.000 1.008 107 S HN 0.562 nan 8.310 nan 0.000 0.482 108 N N 3.176 121.909 118.700 0.054 0.000 2.947 108 N HA 0.000 4.740 4.740 -0.000 0.000 0.289 108 N C 0.004 175.589 175.510 0.125 0.000 1.364 108 N CA 0.653 53.752 53.050 0.082 0.000 1.062 108 N CB -0.397 38.133 38.487 0.072 0.000 1.388 108 N HN 0.578 nan 8.380 nan 0.000 0.560 109 K N -0.503 119.958 120.400 0.102 0.000 2.208 109 K HA 0.322 4.642 4.320 -0.000 0.000 0.241 109 K C 0.076 176.641 176.600 -0.058 0.000 1.087 109 K CA -0.854 55.509 56.287 0.125 0.000 0.883 109 K CB 1.586 34.132 32.500 0.077 0.000 1.360 109 K HN -0.033 nan 8.250 nan 0.000 0.496 110 E N 1.224 121.277 120.200 -0.244 0.000 2.383 110 E HA 0.140 4.490 4.350 -0.000 0.000 0.264 110 E C -1.079 175.291 176.600 -0.382 0.000 1.050 110 E CA 0.123 56.143 56.400 -0.634 0.000 0.896 110 E CB 0.814 30.073 29.700 -0.736 0.000 0.982 110 E HN 0.581 nan 8.360 nan 0.000 0.424 111 S N 2.055 117.490 115.700 -0.442 0.000 2.537 111 S HA 0.478 4.948 4.470 -0.000 0.000 0.271 111 S C -1.009 173.417 174.600 -0.291 0.000 1.148 111 S CA -0.934 57.126 58.200 -0.232 0.000 0.868 111 S CB 0.478 63.602 63.200 -0.126 0.000 1.115 111 S HN 0.296 nan 8.310 nan 0.000 0.461 112 F N 1.507 121.358 119.950 -0.166 0.000 2.408 112 F HA 0.633 5.160 4.527 0.000 0.000 0.344 112 F C 0.002 175.654 175.800 -0.248 0.000 1.112 112 F CA -0.996 56.900 58.000 -0.173 0.000 1.096 112 F CB 1.265 40.169 39.000 -0.160 0.000 1.129 112 F HN 0.618 nan 8.300 nan 0.000 0.486 113 L N 5.206 126.306 121.223 -0.204 0.000 2.298 113 L HA 0.600 4.940 4.340 -0.000 0.000 0.284 113 L C -0.606 176.000 176.870 -0.441 0.000 1.013 113 L CA -0.343 54.291 54.840 -0.344 0.000 0.824 113 L CB 0.582 42.313 42.059 -0.546 0.000 1.221 113 L HN 0.643 nan 8.230 nan 0.000 0.418 114 R N 3.437 123.733 120.500 -0.341 0.000 2.653 114 R HA 0.203 4.543 4.340 -0.000 0.000 0.269 114 R C -0.408 175.744 176.300 -0.247 0.000 1.603 114 R CA -0.424 55.472 56.100 -0.339 0.000 1.671 114 R CB 0.724 30.878 30.300 -0.243 0.000 1.300 114 R HN 0.731 nan 8.270 nan 0.000 0.668 115 T N -0.793 113.582 114.554 -0.298 0.000 2.919 115 T HA 0.365 4.715 4.350 -0.000 0.000 0.302 115 T C 0.436 175.097 174.700 -0.065 0.000 1.031 115 T CA -0.146 61.874 62.100 -0.133 0.000 1.127 115 T CB 1.185 70.007 68.868 -0.078 0.000 0.952 115 T HN 0.347 nan 8.240 nan 0.000 0.540 116 S N 2.226 117.895 115.700 -0.051 0.000 2.656 116 S HA 0.549 5.019 4.470 -0.000 0.000 0.273 116 S C -0.995 173.583 174.600 -0.036 0.000 1.168 116 S CA -1.274 56.913 58.200 -0.022 0.000 0.817 116 S CB 1.558 64.766 63.200 0.013 0.000 1.146 116 S HN 0.865 nan 8.310 nan 0.000 0.475 117 Q N 0.000 119.791 119.800 -0.014 0.000 2.315 117 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 117 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 117 Q CB 0.000 28.739 28.738 0.003 0.000 1.108 117 Q HN 0.000 nan 8.270 nan 0.000 0.481