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 1ow3_1_B DATA FIRST_RESID 3 DATA SEQUENCE AIRKKLVIVG DGACGKTCLL IVNSKDQFPE VYVPTVFENY VADIEVDGKQ DATA SEQUENCE VELALWDTAG QEDYDRLRPL SYPDTDVILM CFSIDSPDSL ENIPEKWTPE DATA SEQUENCE VKHFCPNVPI ILVGNKKDLR NDEHTRRELA KMKQEPVKPE EGRDMANRIG DATA SEQUENCE AFGYMECSAK TKDGVREVFE MATRAALQA 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.591 177.584 0.012 0.000 1.274 3 A CA 0.000 52.043 52.037 0.010 0.000 0.836 3 A CB 0.000 19.005 19.000 0.008 0.000 0.831 4 I N 2.388 122.966 120.570 0.013 0.000 2.322 4 I HA 0.321 4.488 4.170 -0.005 0.000 0.292 4 I C 0.048 176.177 176.117 0.020 0.000 1.060 4 I CA 0.010 61.319 61.300 0.014 0.000 1.309 4 I CB 0.716 38.724 38.000 0.013 0.000 1.415 4 I HN 0.218 nan 8.210 nan 0.000 0.492 5 R N 6.024 126.538 120.500 0.023 0.000 2.514 5 R HA 0.574 4.911 4.340 -0.005 0.000 0.301 5 R C -0.860 175.460 176.300 0.035 0.000 0.962 5 R CA -0.923 55.198 56.100 0.034 0.000 0.882 5 R CB 1.952 32.276 30.300 0.040 0.000 1.143 5 R HN 0.360 nan 8.270 nan 0.000 0.452 6 K N 1.967 122.395 120.400 0.046 0.000 2.426 6 K HA 0.309 4.626 4.320 -0.005 0.000 0.251 6 K C -1.094 175.548 176.600 0.070 0.000 0.941 6 K CA -0.863 55.447 56.287 0.039 0.000 0.808 6 K CB 2.587 35.102 32.500 0.026 0.000 1.265 6 K HN 0.395 nan 8.250 nan 0.000 0.432 7 K N 2.906 123.331 120.400 0.042 0.000 2.235 7 K HA 0.420 4.737 4.320 -0.005 0.000 0.266 7 K C -1.019 175.599 176.600 0.031 0.000 0.980 7 K CA -0.574 55.742 56.287 0.048 0.000 0.849 7 K CB 0.924 33.367 32.500 -0.097 0.000 1.098 7 K HN 0.579 nan 8.250 nan 0.000 0.445 8 L N 4.935 126.237 121.223 0.130 0.000 2.346 8 L HA 0.550 4.887 4.340 -0.005 0.000 0.276 8 L C -1.503 175.472 176.870 0.175 0.000 1.006 8 L CA -0.861 54.055 54.840 0.127 0.000 0.817 8 L CB 1.801 43.966 42.059 0.177 0.000 1.272 8 L HN 0.438 nan 8.230 nan 0.000 0.421 9 V N 6.046 126.033 119.914 0.121 0.000 2.540 9 V HA 0.453 4.570 4.120 -0.005 0.000 0.302 9 V C -0.269 175.915 176.094 0.150 0.000 1.035 9 V CA -0.515 61.890 62.300 0.175 0.000 0.873 9 V CB 1.903 33.822 31.823 0.160 0.000 0.992 9 V HN 0.672 nan 8.190 nan 0.000 0.428 10 I N 6.074 126.733 120.570 0.148 0.000 2.377 10 I HA 0.763 4.930 4.170 -0.005 0.000 0.293 10 I C -0.527 175.592 176.117 0.002 0.000 0.987 10 I CA -0.424 60.912 61.300 0.060 0.000 1.185 10 I CB 1.469 39.504 38.000 0.058 0.000 1.341 10 I HN 0.599 nan 8.210 nan 0.000 0.455 11 V N 3.911 123.755 119.914 -0.117 0.000 3.102 11 V HA 1.117 5.234 4.120 -0.005 0.000 0.312 11 V C -0.337 175.323 176.094 -0.723 0.000 1.135 11 V CA -0.036 62.043 62.300 -0.368 0.000 1.022 11 V CB 1.246 32.911 31.823 -0.262 0.000 1.056 11 V HN 1.109 nan 8.190 nan 0.000 0.436 12 G N 0.547 108.538 108.800 -1.348 0.000 2.350 12 G HA2 0.342 4.298 3.960 -0.005 0.000 0.304 12 G HA3 0.342 4.298 3.960 -0.005 0.000 0.304 12 G C -1.661 172.975 174.900 -0.440 0.000 1.421 12 G CA -0.618 43.783 45.100 -1.165 0.000 0.934 12 G HN 0.948 nan 8.290 nan 0.000 0.632 13 D N -0.147 120.316 120.400 0.105 0.000 2.406 13 D HA 0.421 5.058 4.640 -0.005 0.000 0.234 13 D C 1.393 177.791 176.300 0.164 0.000 1.196 13 D CA 1.335 55.545 54.000 0.350 0.000 0.881 13 D CB 0.504 41.499 40.800 0.325 0.000 1.205 13 D HN 0.798 nan 8.370 nan 0.000 0.453 14 G N -0.113 108.792 108.800 0.175 0.000 2.353 14 G HA2 0.327 4.284 3.960 -0.005 0.000 0.239 14 G HA3 0.327 4.284 3.960 -0.005 0.000 0.239 14 G C 0.726 175.656 174.900 0.049 0.000 1.295 14 G CA 0.192 45.343 45.100 0.085 0.000 0.884 14 G HN 0.933 nan 8.290 nan 0.000 0.537 15 A N 0.104 122.914 122.820 -0.017 0.000 2.847 15 A HA -0.282 4.035 4.320 -0.005 0.000 0.263 15 A C 1.900 179.493 177.584 0.015 0.000 1.391 15 A CA 1.837 53.855 52.037 -0.031 0.000 0.866 15 A CB -2.199 16.806 19.000 0.007 0.000 1.057 15 A HN 2.357 nan 8.150 nan 0.000 0.673 16 C N -2.427 116.879 119.300 0.010 0.000 2.576 16 C HA 0.550 5.007 4.460 -0.005 0.000 0.267 16 C C 2.007 176.989 174.990 -0.014 0.000 1.364 16 C CA 0.600 59.628 59.018 0.016 0.000 1.723 16 C CB -0.947 26.808 27.740 0.025 0.000 1.778 16 C HN 2.603 nan 8.230 nan 0.000 0.572 17 G N 0.919 109.705 108.800 -0.024 0.000 2.138 17 G HA2 -0.196 3.760 3.960 -0.005 0.000 0.193 17 G HA3 -0.196 3.760 3.960 -0.005 0.000 0.193 17 G C 0.725 175.603 174.900 -0.037 0.000 0.998 17 G CA 0.298 45.388 45.100 -0.016 0.000 0.668 17 G HN 0.566 nan 8.290 nan 0.000 0.516 18 K N -0.267 120.097 120.400 -0.060 0.000 2.002 18 K HA -0.062 4.254 4.320 -0.005 0.000 0.209 18 K C 2.535 179.114 176.600 -0.035 0.000 1.048 18 K CA 1.889 58.145 56.287 -0.052 0.000 0.930 18 K CB -0.361 32.097 32.500 -0.070 0.000 0.714 18 K HN 0.293 nan 8.250 nan 0.000 0.438 19 T N 1.090 115.605 114.554 -0.065 0.000 2.746 19 T HA -0.153 4.194 4.350 -0.005 0.000 0.267 19 T C 2.185 176.803 174.700 -0.138 0.000 1.039 19 T CA 1.201 63.248 62.100 -0.088 0.000 1.142 19 T CB -0.432 68.374 68.868 -0.103 0.000 0.866 19 T HN 0.297 nan 8.240 nan 0.000 0.444 20 C N 0.987 120.203 119.300 -0.140 0.000 2.413 20 C HA -0.003 4.453 4.460 -0.005 0.000 0.277 20 C C 2.614 177.585 174.990 -0.031 0.000 1.265 20 C CA 0.272 59.193 59.018 -0.161 0.000 1.752 20 C CB -1.343 26.317 27.740 -0.132 0.000 1.998 20 C HN 0.477 nan 8.230 nan 0.000 0.489 21 L N 0.559 121.793 121.223 0.019 0.000 2.017 21 L HA -0.075 4.262 4.340 -0.005 0.000 0.208 21 L C 2.319 179.262 176.870 0.122 0.000 1.073 21 L CA 1.862 56.760 54.840 0.097 0.000 0.745 21 L CB -0.710 41.400 42.059 0.084 0.000 0.894 21 L HN 0.298 nan 8.230 nan 0.000 0.432 22 L N -1.034 120.216 121.223 0.045 0.000 2.083 22 L HA -0.211 4.125 4.340 -0.005 0.000 0.209 22 L C 2.446 179.141 176.870 -0.292 0.000 1.083 22 L CA 0.775 55.579 54.840 -0.059 0.000 0.752 22 L CB -0.619 41.393 42.059 -0.078 0.000 0.899 22 L HN 0.291 nan 8.230 nan 0.000 0.433 23 I N -0.780 119.597 120.570 -0.321 0.000 2.286 23 I HA -0.161 4.006 4.170 -0.005 0.000 0.245 23 I C 2.596 178.585 176.117 -0.214 0.000 1.104 23 I CA 1.056 62.139 61.300 -0.360 0.000 1.397 23 I CB -0.991 36.803 38.000 -0.343 0.000 1.072 23 I HN 0.018 nan 8.210 nan 0.000 0.417 24 V N 1.666 121.511 119.914 -0.115 0.000 2.392 24 V HA -0.283 3.834 4.120 -0.005 0.000 0.249 24 V C 2.398 178.440 176.094 -0.087 0.000 1.059 24 V CA 2.070 64.348 62.300 -0.037 0.000 1.051 24 V CB -0.839 31.026 31.823 0.071 0.000 0.658 24 V HN 0.538 nan 8.190 nan 0.000 0.455 25 N N -0.838 117.768 118.700 -0.157 0.000 2.216 25 N HA -0.138 4.599 4.740 -0.005 0.000 0.183 25 N C 2.020 177.350 175.510 -0.301 0.000 1.017 25 N CA 1.568 54.445 53.050 -0.289 0.000 0.861 25 N CB 0.176 38.225 38.487 -0.730 0.000 0.986 25 N HN 0.412 nan 8.380 nan 0.000 0.428 26 S N -0.316 115.205 115.700 -0.297 0.000 2.421 26 S HA 0.122 4.589 4.470 -0.005 0.000 0.224 26 S C 1.400 175.903 174.600 -0.162 0.000 1.035 26 S CA 0.775 58.833 58.200 -0.237 0.000 0.953 26 S CB 0.207 63.252 63.200 -0.258 0.000 0.810 26 S HN 0.194 nan 8.310 nan 0.000 0.497 27 K N 0.777 121.082 120.400 -0.158 0.000 2.380 27 K HA 0.267 4.584 4.320 -0.005 0.000 0.198 27 K C -0.422 176.133 176.600 -0.075 0.000 1.070 27 K CA 0.352 56.575 56.287 -0.107 0.000 1.040 27 K CB 0.503 32.934 32.500 -0.114 0.000 0.903 27 K HN 0.046 nan 8.250 nan 0.000 0.549 28 D N 0.737 121.093 120.400 -0.074 0.000 2.870 28 D HA -0.190 4.446 4.640 -0.005 0.000 0.228 28 D C -0.570 175.721 176.300 -0.014 0.000 1.147 28 D CA 1.034 55.010 54.000 -0.040 0.000 0.757 28 D CB -1.168 39.610 40.800 -0.036 0.000 1.091 28 D HN 0.240 nan 8.370 nan 0.000 0.429 29 Q N -0.653 119.140 119.800 -0.012 0.000 2.284 29 Q HA 0.465 4.802 4.340 -0.005 0.000 0.269 29 Q C -1.583 174.446 176.000 0.049 0.000 1.026 29 Q CA -0.764 55.053 55.803 0.022 0.000 0.831 29 Q CB 1.199 29.933 28.738 -0.005 0.000 1.322 29 Q HN 0.054 nan 8.270 nan 0.000 0.419 30 F N 5.691 125.616 119.950 -0.043 0.000 2.502 30 F HA 0.444 4.968 4.527 -0.006 0.000 0.371 30 F C -1.933 173.845 175.800 -0.036 0.000 1.083 30 F CA -1.790 56.186 58.000 -0.040 0.000 1.174 30 F CB 0.584 39.569 39.000 -0.026 0.000 1.096 30 F HN 0.484 nan 8.300 nan 0.000 0.545 31 P HA -0.070 nan 4.420 nan 0.000 0.266 31 P C -0.323 176.699 177.300 -0.465 0.000 1.186 31 P CA 0.396 63.207 63.100 -0.481 0.000 0.767 31 P CB 0.419 31.820 31.700 -0.498 0.000 0.820 32 E N 1.531 121.611 120.200 -0.199 0.000 2.685 32 E HA 0.198 4.545 4.350 -0.005 0.000 0.208 32 E C -0.216 176.361 176.600 -0.039 0.000 0.996 32 E CA -0.356 56.001 56.400 -0.072 0.000 1.054 32 E CB -0.346 29.342 29.700 -0.021 0.000 1.075 32 E HN 0.234 nan 8.360 nan 0.000 0.460 33 V N -2.487 117.386 119.914 -0.068 0.000 3.130 33 V HA 0.556 4.673 4.120 -0.005 0.000 0.310 33 V C -1.376 174.740 176.094 0.037 0.000 1.158 33 V CA -1.353 60.943 62.300 -0.006 0.000 1.029 33 V CB 1.795 33.599 31.823 -0.032 0.000 1.057 33 V HN 0.093 nan 8.190 nan 0.000 0.436 34 Y N 1.610 121.884 120.300 -0.043 0.000 2.712 34 Y HA 0.795 5.340 4.550 -0.007 0.000 0.328 34 Y C -0.801 175.081 175.900 -0.029 0.000 0.995 34 Y CA -0.528 57.553 58.100 -0.032 0.000 1.283 34 Y CB 1.178 39.630 38.460 -0.013 0.000 1.092 34 Y HN 0.606 nan 8.280 nan 0.000 0.519 35 V N 6.763 126.556 119.914 -0.201 0.000 2.655 35 V HA 0.363 4.480 4.120 -0.005 0.000 0.301 35 V C -2.237 173.728 176.094 -0.215 0.000 1.082 35 V CA -1.531 60.682 62.300 -0.145 0.000 0.899 35 V CB 1.926 33.704 31.823 -0.076 0.000 1.014 35 V HN 0.614 nan 8.190 nan 0.000 0.429 36 P HA 0.297 nan 4.420 nan 0.000 0.276 36 P C -0.108 177.079 177.300 -0.188 0.000 1.230 36 P CA 0.004 62.990 63.100 -0.190 0.000 0.776 36 P CB 0.699 32.323 31.700 -0.126 0.000 0.888 37 T N 1.614 116.034 114.554 -0.222 0.000 2.913 37 T HA 0.160 4.507 4.350 -0.005 0.000 0.297 37 T C 1.491 175.914 174.700 -0.462 0.000 1.029 37 T CA -0.522 61.419 62.100 -0.265 0.000 1.104 37 T CB 1.160 69.893 68.868 -0.225 0.000 0.964 37 T HN 0.086 nan 8.240 nan 0.000 0.532 38 V N 1.074 120.686 119.914 -0.502 0.000 2.607 38 V HA 0.369 4.486 4.120 -0.005 0.000 0.228 38 V C -0.379 175.042 176.094 -1.121 0.000 1.106 38 V CA 0.769 62.547 62.300 -0.868 0.000 1.141 38 V CB -0.088 31.467 31.823 -0.447 0.000 0.808 38 V HN 0.738 nan 8.190 nan 0.000 0.501 39 F N -0.142 119.681 119.950 -0.211 0.000 2.588 39 F HA 0.679 5.203 4.527 -0.006 0.000 0.314 39 F C -0.351 175.336 175.800 -0.188 0.000 1.134 39 F CA -0.845 57.058 58.000 -0.161 0.000 0.961 39 F CB 1.895 40.826 39.000 -0.116 0.000 1.239 39 F HN 0.050 nan 8.300 nan 0.000 0.448 40 E N 1.826 122.002 120.200 -0.041 0.000 2.433 40 E HA 0.428 4.775 4.350 -0.005 0.000 0.278 40 E C -1.458 174.866 176.600 -0.460 0.000 0.976 40 E CA -1.033 55.200 56.400 -0.279 0.000 0.793 40 E CB 3.013 32.520 29.700 -0.323 0.000 1.311 40 E HN 0.514 nan 8.360 nan 0.000 0.460 41 N N 0.726 118.984 118.700 -0.737 0.000 2.238 41 N HA 0.495 5.232 4.740 -0.005 0.000 0.302 41 N C -1.240 173.726 175.510 -0.906 0.000 1.072 41 N CA -0.298 52.294 53.050 -0.764 0.000 0.792 41 N CB 1.718 39.747 38.487 -0.763 0.000 1.425 41 N HN 0.297 nan 8.380 nan 0.000 0.478 42 Y N -0.538 119.654 120.300 -0.180 0.000 2.669 42 Y HA 0.593 5.140 4.550 -0.005 0.000 0.335 42 Y C -0.181 175.662 175.900 -0.096 0.000 1.116 42 Y CA -0.824 57.203 58.100 -0.122 0.000 1.081 42 Y CB 1.461 39.863 38.460 -0.096 0.000 1.297 42 Y HN 0.070 nan 8.280 nan 0.000 0.484 43 V N 0.595 120.569 119.914 0.099 0.000 2.841 43 V HA 0.929 5.046 4.120 -0.005 0.000 0.310 43 V C -0.912 175.179 176.094 -0.004 0.000 1.090 43 V CA -0.979 61.342 62.300 0.034 0.000 0.930 43 V CB 1.620 33.448 31.823 0.008 0.000 1.014 43 V HN 0.888 nan 8.190 nan 0.000 0.425 44 A N 2.039 124.845 122.820 -0.024 0.000 2.449 44 A HA 0.794 5.111 4.320 -0.005 0.000 0.302 44 A C -1.392 176.167 177.584 -0.042 0.000 1.048 44 A CA -0.602 51.390 52.037 -0.075 0.000 0.708 44 A CB 1.452 20.347 19.000 -0.175 0.000 1.274 44 A HN 0.733 nan 8.150 nan 0.000 0.410 45 D N 1.431 121.805 120.400 -0.044 0.000 2.193 45 D HA 0.578 5.214 4.640 -0.005 0.000 0.244 45 D C -0.906 175.379 176.300 -0.024 0.000 1.064 45 D CA 0.339 54.326 54.000 -0.022 0.000 0.845 45 D CB 2.016 42.805 40.800 -0.018 0.000 1.148 45 D HN 0.525 nan 8.370 nan 0.000 0.464 46 I N 0.791 121.358 120.570 -0.005 0.000 2.894 46 I HA 0.283 4.449 4.170 -0.005 0.000 0.302 46 I C -1.391 174.734 176.117 0.013 0.000 1.188 46 I CA -0.736 60.566 61.300 0.005 0.000 1.014 46 I CB 2.690 40.704 38.000 0.023 0.000 1.242 46 I HN 0.200 nan 8.210 nan 0.000 0.430 47 E N 6.033 126.242 120.200 0.015 0.000 2.246 47 E HA 0.628 4.975 4.350 -0.005 0.000 0.266 47 E C -1.927 174.686 176.600 0.021 0.000 0.880 47 E CA -0.643 55.767 56.400 0.016 0.000 0.762 47 E CB 2.050 31.757 29.700 0.011 0.000 1.180 47 E HN 0.438 nan 8.360 nan 0.000 0.416 48 V N 0.807 120.734 119.914 0.023 0.000 2.841 48 V HA 0.445 4.562 4.120 -0.005 0.000 0.310 48 V C -0.427 175.681 176.094 0.024 0.000 1.090 48 V CA -0.969 61.346 62.300 0.026 0.000 0.930 48 V CB 1.841 33.683 31.823 0.031 0.000 1.014 48 V HN 0.823 nan 8.190 nan 0.000 0.425 49 D N 2.535 122.949 120.400 0.025 0.000 2.701 49 D HA -0.191 4.446 4.640 -0.005 0.000 0.235 49 D C 1.326 177.637 176.300 0.019 0.000 1.155 49 D CA 1.999 56.013 54.000 0.023 0.000 0.649 49 D CB -1.245 39.571 40.800 0.027 0.000 1.050 49 D HN 2.109 nan 8.370 nan 0.000 0.425 50 G N -0.740 108.070 108.800 0.016 0.000 2.160 50 G HA2 -0.374 3.583 3.960 -0.005 0.000 0.251 50 G HA3 -0.374 3.583 3.960 -0.005 0.000 0.251 50 G C 0.234 175.142 174.900 0.013 0.000 1.008 50 G CA 0.817 45.925 45.100 0.014 0.000 0.724 50 G HN 0.486 nan 8.290 nan 0.000 0.514 51 K N 0.247 120.656 120.400 0.014 0.000 2.292 51 K HA 0.556 4.873 4.320 -0.005 0.000 0.257 51 K C 0.119 176.727 176.600 0.013 0.000 0.940 51 K CA -0.411 55.884 56.287 0.013 0.000 0.811 51 K CB 1.063 33.571 32.500 0.014 0.000 1.120 51 K HN 0.243 nan 8.250 nan 0.000 0.428 52 Q N 2.347 122.154 119.800 0.011 0.000 2.303 52 Q HA 0.420 4.757 4.340 -0.005 0.000 0.257 52 Q C -0.991 175.017 176.000 0.012 0.000 0.941 52 Q CA -0.842 54.967 55.803 0.011 0.000 0.931 52 Q CB 1.780 30.522 28.738 0.008 0.000 1.215 52 Q HN 0.281 nan 8.270 nan 0.000 0.437 53 V N 2.375 122.298 119.914 0.015 0.000 2.604 53 V HA 0.259 4.376 4.120 -0.005 0.000 0.305 53 V C -0.373 175.733 176.094 0.020 0.000 1.043 53 V CA -0.827 61.484 62.300 0.019 0.000 0.888 53 V CB 1.919 33.755 31.823 0.023 0.000 0.995 53 V HN 0.727 nan 8.190 nan 0.000 0.429 54 E N 3.722 123.936 120.200 0.024 0.000 2.081 54 E HA 0.401 4.748 4.350 -0.005 0.000 0.281 54 E C -1.456 175.170 176.600 0.044 0.000 0.986 54 E CA -0.721 55.695 56.400 0.026 0.000 0.796 54 E CB 1.218 30.933 29.700 0.023 0.000 1.085 54 E HN 0.480 nan 8.360 nan 0.000 0.398 55 L N 4.359 125.611 121.223 0.048 0.000 2.257 55 L HA 0.403 4.739 4.340 -0.005 0.000 0.290 55 L C -0.455 176.478 176.870 0.106 0.000 1.044 55 L CA -0.198 54.691 54.840 0.082 0.000 0.810 55 L CB 1.044 43.154 42.059 0.085 0.000 1.193 55 L HN 0.637 nan 8.230 nan 0.000 0.425 56 A N 6.664 129.581 122.820 0.161 0.000 2.302 56 A HA 0.569 4.886 4.320 -0.005 0.000 0.295 56 A C -0.531 177.250 177.584 0.329 0.000 1.235 56 A CA -0.393 51.773 52.037 0.215 0.000 0.876 56 A CB -0.269 18.929 19.000 0.329 0.000 1.133 56 A HN 0.678 nan 8.150 nan 0.000 0.533 57 L N 2.611 123.975 121.223 0.234 0.000 2.265 57 L HA 0.346 4.682 4.340 -0.005 0.000 0.289 57 L C -1.108 175.917 176.870 0.258 0.000 1.033 57 L CA -0.348 54.673 54.840 0.302 0.000 0.814 57 L CB 0.769 42.984 42.059 0.259 0.000 1.203 57 L HN 0.726 nan 8.230 nan 0.000 0.423 58 W N 2.557 123.912 121.300 0.091 0.000 2.291 58 W HA 0.306 4.962 4.660 -0.006 0.000 0.312 58 W C 0.196 176.772 176.519 0.095 0.000 1.061 58 W CA -0.448 56.933 57.345 0.059 0.000 1.296 58 W CB 0.819 30.296 29.460 0.029 0.000 1.223 58 W HN 0.330 nan 8.180 nan 0.000 0.421 59 D N 1.924 122.461 120.400 0.229 0.000 2.210 59 D HA 0.450 5.087 4.640 -0.005 0.000 0.249 59 D C 0.101 176.507 176.300 0.177 0.000 1.062 59 D CA 0.228 54.337 54.000 0.181 0.000 0.891 59 D CB 1.315 42.219 40.800 0.174 0.000 1.186 59 D HN 0.322 nan 8.370 nan 0.000 0.432 60 T N -0.787 113.814 114.554 0.078 0.000 2.887 60 T HA 0.780 5.126 4.350 -0.005 0.000 0.292 60 T C -0.560 173.991 174.700 -0.248 0.000 1.087 60 T CA -1.029 61.057 62.100 -0.023 0.000 1.009 60 T CB 1.297 70.277 68.868 0.186 0.000 1.203 60 T HN 0.330 nan 8.240 nan 0.000 0.518 61 A N 0.144 122.673 122.820 -0.485 0.000 2.328 61 A HA 0.670 4.987 4.320 -0.005 0.000 0.284 61 A C 1.363 178.932 177.584 -0.024 0.000 1.160 61 A CA -0.233 51.581 52.037 -0.371 0.000 0.818 61 A CB 0.111 18.666 19.000 -0.743 0.000 1.087 61 A HN 1.263 nan 8.150 nan 0.000 0.504 62 G N 1.125 109.957 108.800 0.053 0.000 2.623 62 G HA2 0.174 4.131 3.960 -0.005 0.000 0.214 62 G HA3 0.174 4.131 3.960 -0.005 0.000 0.214 62 G C 0.555 175.677 174.900 0.369 0.000 1.138 62 G CA 0.156 45.420 45.100 0.273 0.000 0.794 62 G HN 0.714 nan 8.290 nan 0.000 0.535 63 Q N 0.500 120.446 119.800 0.243 0.000 2.364 63 Q HA 0.237 4.574 4.340 -0.005 0.000 0.267 63 Q C 1.075 177.205 176.000 0.217 0.000 0.999 63 Q CA 0.070 56.006 55.803 0.222 0.000 0.886 63 Q CB 1.012 29.879 28.738 0.215 0.000 1.243 63 Q HN 0.326 nan 8.270 nan 0.000 0.415 64 E N 1.528 121.803 120.200 0.125 0.000 2.401 64 E HA -0.184 4.163 4.350 -0.005 0.000 0.199 64 E C 0.288 176.915 176.600 0.044 0.000 1.023 64 E CA 0.587 57.028 56.400 0.067 0.000 0.859 64 E CB 0.223 29.932 29.700 0.015 0.000 0.780 64 E HN 0.605 nan 8.360 nan 0.000 0.523 65 D N 0.029 120.445 120.400 0.027 0.000 2.265 65 D HA -0.168 4.469 4.640 -0.005 0.000 0.208 65 D C 0.794 176.905 176.300 -0.315 0.000 0.977 65 D CA 1.156 55.074 54.000 -0.136 0.000 0.871 65 D CB -0.052 40.649 40.800 -0.165 0.000 0.925 65 D HN 0.369 nan 8.370 nan 0.000 0.485 66 Y N 0.601 120.932 120.300 0.051 0.000 2.555 66 Y HA 0.091 4.637 4.550 -0.006 0.000 0.259 66 Y C 1.314 177.290 175.900 0.127 0.000 1.179 66 Y CA -0.426 57.722 58.100 0.081 0.000 1.230 66 Y CB 0.517 38.985 38.460 0.013 0.000 1.146 66 Y HN -0.245 nan 8.280 nan 0.000 0.526 67 D N 0.419 120.919 120.400 0.166 0.000 2.149 67 D HA -0.154 4.483 4.640 -0.005 0.000 0.198 67 D C 1.865 178.243 176.300 0.130 0.000 0.990 67 D CA 1.343 55.431 54.000 0.146 0.000 0.839 67 D CB 0.079 40.928 40.800 0.082 0.000 0.948 67 D HN 0.359 nan 8.370 nan 0.000 0.460 68 R N -0.304 120.255 120.500 0.099 0.000 2.153 68 R HA 0.110 4.447 4.340 -0.005 0.000 0.218 68 R C 2.159 178.505 176.300 0.077 0.000 1.072 68 R CA 0.423 56.571 56.100 0.080 0.000 0.990 68 R CB 0.101 30.432 30.300 0.050 0.000 0.889 68 R HN 0.255 nan 8.270 nan 0.000 0.452 69 L N -0.471 120.845 121.223 0.155 0.000 2.298 69 L HA 0.105 4.442 4.340 -0.005 0.000 0.209 69 L C 2.580 179.487 176.870 0.062 0.000 1.084 69 L CA 0.328 55.266 54.840 0.164 0.000 0.816 69 L CB -0.377 41.935 42.059 0.423 0.000 0.967 69 L HN 0.091 nan 8.230 nan 0.000 0.460 70 R N 1.195 121.844 120.500 0.248 0.000 2.103 70 R HA -0.174 4.163 4.340 -0.005 0.000 0.242 70 R C -0.543 175.482 176.300 -0.458 0.000 1.142 70 R CA 1.839 58.010 56.100 0.118 0.000 0.960 70 R CB -1.025 29.416 30.300 0.236 0.000 0.858 70 R HN 0.217 nan 8.270 nan 0.000 0.439 71 P HA -0.117 nan 4.420 nan 0.000 0.223 71 P C 0.727 177.701 177.300 -0.544 0.000 1.144 71 P CA 1.081 63.717 63.100 -0.773 0.000 0.783 71 P CB -0.053 31.030 31.700 -1.028 0.000 0.771 72 L N -1.658 119.323 121.223 -0.404 0.000 2.456 72 L HA -0.076 4.261 4.340 -0.005 0.000 0.224 72 L C 1.886 178.557 176.870 -0.331 0.000 1.148 72 L CA 1.047 55.708 54.840 -0.298 0.000 0.825 72 L CB -0.735 41.175 42.059 -0.249 0.000 0.937 72 L HN -0.025 nan 8.230 nan 0.000 0.450 73 S N -1.629 113.787 115.700 -0.474 0.000 2.528 73 S HA 0.004 4.471 4.470 -0.005 0.000 0.219 73 S C 1.550 175.889 174.600 -0.434 0.000 0.985 73 S CA 0.115 58.068 58.200 -0.411 0.000 0.914 73 S CB -0.043 62.974 63.200 -0.306 0.000 0.776 73 S HN 0.342 nan 8.310 nan 0.000 0.526 74 Y N 1.519 121.659 120.300 -0.266 0.000 2.395 74 Y HA 0.182 4.728 4.550 -0.006 0.000 0.293 74 Y C -1.798 173.974 175.900 -0.215 0.000 1.123 74 Y CA -1.413 56.559 58.100 -0.213 0.000 1.227 74 Y CB -1.970 36.414 38.460 -0.127 0.000 1.012 74 Y HN 0.139 nan 8.280 nan 0.000 0.552 75 P HA -0.013 nan 4.420 nan 0.000 0.264 75 P C -0.022 177.188 177.300 -0.151 0.000 1.183 75 P CA 0.981 64.032 63.100 -0.082 0.000 0.763 75 P CB 0.269 31.917 31.700 -0.085 0.000 0.807 76 D N -0.687 119.654 120.400 -0.098 0.000 3.012 76 D HA -0.128 4.509 4.640 -0.005 0.000 0.222 76 D C -0.404 175.817 176.300 -0.131 0.000 1.167 76 D CA 1.089 55.028 54.000 -0.102 0.000 0.854 76 D CB -2.009 38.733 40.800 -0.097 0.000 1.107 76 D HN 0.336 nan 8.370 nan 0.000 0.421 77 T N 0.696 115.171 114.554 -0.130 0.000 2.919 77 T HA 0.119 4.466 4.350 -0.005 0.000 0.302 77 T C 1.205 175.860 174.700 -0.075 0.000 1.031 77 T CA -0.144 61.880 62.100 -0.127 0.000 1.127 77 T CB 1.273 70.093 68.868 -0.080 0.000 0.952 77 T HN -0.029 nan 8.240 nan 0.000 0.540 78 D N 0.856 121.218 120.400 -0.062 0.000 2.380 78 D HA 0.197 4.834 4.640 -0.005 0.000 0.212 78 D C 0.294 176.561 176.300 -0.054 0.000 1.021 78 D CA 0.430 54.401 54.000 -0.048 0.000 0.884 78 D CB 0.788 41.566 40.800 -0.036 0.000 1.001 78 D HN 0.277 nan 8.370 nan 0.000 0.506 79 V N 1.065 120.953 119.914 -0.043 0.000 3.000 79 V HA 0.307 4.424 4.120 -0.005 0.000 0.300 79 V C -1.941 174.144 176.094 -0.016 0.000 1.251 79 V CA -0.793 61.477 62.300 -0.050 0.000 0.972 79 V CB 2.748 34.523 31.823 -0.081 0.000 1.065 79 V HN -0.173 nan 8.190 nan 0.000 0.431 80 I N 6.216 126.780 120.570 -0.011 0.000 2.404 80 I HA 0.448 4.615 4.170 -0.005 0.000 0.293 80 I C -0.469 175.648 176.117 -0.000 0.000 0.992 80 I CA -0.537 60.774 61.300 0.019 0.000 1.149 80 I CB 1.822 39.840 38.000 0.030 0.000 1.315 80 I HN 0.486 nan 8.210 nan 0.000 0.446 81 L N 6.659 127.878 121.223 -0.008 0.000 2.262 81 L HA 0.460 4.796 4.340 -0.005 0.000 0.288 81 L C -0.030 176.814 176.870 -0.044 0.000 1.035 81 L CA -0.150 54.658 54.840 -0.053 0.000 0.820 81 L CB 1.225 43.220 42.059 -0.107 0.000 1.204 81 L HN 0.506 nan 8.230 nan 0.000 0.424 82 M N 4.149 123.738 119.600 -0.018 0.000 2.101 82 M HA 0.390 4.867 4.480 -0.005 0.000 0.340 82 M C -1.178 175.115 176.300 -0.011 0.000 1.057 82 M CA -0.221 55.064 55.300 -0.026 0.000 0.984 82 M CB 0.872 33.514 32.600 0.071 0.000 1.560 82 M HN 0.617 nan 8.290 nan 0.000 0.435 83 C N 5.468 124.703 119.300 -0.109 0.000 2.435 83 C HA 0.817 5.274 4.460 -0.005 0.000 0.333 83 C C -0.377 174.639 174.990 0.042 0.000 1.202 83 C CA -0.678 58.292 59.018 -0.080 0.000 1.830 83 C CB 0.796 28.443 27.740 -0.154 0.000 2.326 83 C HN 0.878 nan 8.230 nan 0.000 0.507 84 F N -0.118 119.830 119.950 -0.005 0.000 2.650 84 F HA 0.805 5.331 4.527 -0.003 0.000 0.320 84 F C -0.327 175.499 175.800 0.043 0.000 1.091 84 F CA -0.908 57.117 58.000 0.040 0.000 0.962 84 F CB 1.075 40.129 39.000 0.089 0.000 1.363 84 F HN 0.423 nan 8.300 nan 0.000 0.482 85 S N 0.992 116.791 115.700 0.165 0.000 2.451 85 S HA 0.483 4.950 4.470 -0.005 0.000 0.301 85 S C 0.734 175.443 174.600 0.182 0.000 1.116 85 S CA -0.738 57.485 58.200 0.038 0.000 1.093 85 S CB 0.657 63.904 63.200 0.077 0.000 1.017 85 S HN 0.738 nan 8.310 nan 0.000 0.482 86 I N 2.793 123.399 120.570 0.059 0.000 2.454 86 I HA -0.121 4.045 4.170 -0.005 0.000 0.254 86 I C 1.858 178.069 176.117 0.158 0.000 1.156 86 I CA 1.182 62.587 61.300 0.175 0.000 1.433 86 I CB -0.103 37.948 38.000 0.085 0.000 1.082 86 I HN 0.743 nan 8.210 nan 0.000 0.432 87 D N -0.476 119.993 120.400 0.114 0.000 2.336 87 D HA -0.058 4.579 4.640 -0.005 0.000 0.229 87 D C 0.627 176.996 176.300 0.115 0.000 1.061 87 D CA 0.281 54.342 54.000 0.101 0.000 0.875 87 D CB 0.234 41.082 40.800 0.080 0.000 0.904 87 D HN 0.085 nan 8.370 nan 0.000 0.525 88 S N 0.502 116.294 115.700 0.153 0.000 2.389 88 S HA 0.375 4.842 4.470 -0.005 0.000 0.201 88 S C -2.195 172.503 174.600 0.163 0.000 1.422 88 S CA -1.184 57.105 58.200 0.148 0.000 1.216 88 S CB 1.529 64.819 63.200 0.150 0.000 1.130 88 S HN -0.245 nan 8.310 nan 0.000 0.465 89 P HA -0.094 nan 4.420 nan 0.000 0.217 89 P C 0.785 178.119 177.300 0.058 0.000 1.148 89 P CA 1.090 64.231 63.100 0.069 0.000 0.828 89 P CB 0.160 31.888 31.700 0.046 0.000 0.783 90 D N -0.830 119.616 120.400 0.077 0.000 2.144 90 D HA -0.132 4.505 4.640 -0.005 0.000 0.199 90 D C 2.094 178.458 176.300 0.107 0.000 0.984 90 D CA 1.789 55.835 54.000 0.076 0.000 0.834 90 D CB -0.721 40.125 40.800 0.078 0.000 0.955 90 D HN 0.238 nan 8.370 nan 0.000 0.465 91 S N 0.063 115.854 115.700 0.153 0.000 2.423 91 S HA -0.118 4.349 4.470 -0.005 0.000 0.231 91 S C 1.944 176.667 174.600 0.205 0.000 1.014 91 S CA 0.397 58.730 58.200 0.220 0.000 0.965 91 S CB -0.385 62.974 63.200 0.266 0.000 0.785 91 S HN 0.182 nan 8.310 nan 0.000 0.495 92 L N 2.056 123.324 121.223 0.075 0.000 2.109 92 L HA 0.145 4.482 4.340 -0.005 0.000 0.207 92 L C 2.532 179.358 176.870 -0.073 0.000 1.086 92 L CA 2.060 56.793 54.840 -0.178 0.000 0.760 92 L CB -0.895 40.930 42.059 -0.389 0.000 0.910 92 L HN 0.465 nan 8.230 nan 0.000 0.437 93 E N -0.824 119.369 120.200 -0.013 0.000 2.153 93 E HA -0.229 4.118 4.350 -0.005 0.000 0.194 93 E C 1.429 178.052 176.600 0.037 0.000 0.988 93 E CA 1.003 57.403 56.400 0.000 0.000 0.811 93 E CB -0.008 29.695 29.700 0.005 0.000 0.746 93 E HN 0.525 nan 8.360 nan 0.000 0.466 94 N N 0.631 119.388 118.700 0.095 0.000 2.550 94 N HA -0.081 4.656 4.740 -0.005 0.000 0.186 94 N C 1.483 177.111 175.510 0.196 0.000 1.110 94 N CA 0.338 53.456 53.050 0.112 0.000 0.912 94 N CB 0.054 38.637 38.487 0.160 0.000 0.968 94 N HN 0.279 nan 8.380 nan 0.000 0.448 95 I N 1.894 122.598 120.570 0.223 0.000 2.113 95 I HA -0.166 4.001 4.170 -0.005 0.000 0.238 95 I C -0.595 175.618 176.117 0.160 0.000 1.070 95 I CA 1.557 63.015 61.300 0.264 0.000 1.332 95 I CB -2.187 35.899 38.000 0.144 0.000 1.044 95 I HN 0.051 nan 8.210 nan 0.000 0.402 96 P HA -0.082 nan 4.420 nan 0.000 0.227 96 P C 1.272 178.582 177.300 0.016 0.000 1.161 96 P CA 1.282 64.406 63.100 0.039 0.000 0.788 96 P CB -0.007 31.698 31.700 0.009 0.000 0.822 97 E N -0.622 119.578 120.200 -0.001 0.000 2.230 97 E HA -0.036 4.311 4.350 -0.005 0.000 0.192 97 E C 2.044 178.592 176.600 -0.087 0.000 0.987 97 E CA 0.591 56.969 56.400 -0.036 0.000 0.841 97 E CB 0.159 29.838 29.700 -0.035 0.000 0.783 97 E HN 0.112 nan 8.360 nan 0.000 0.481 98 K N -0.553 119.761 120.400 -0.142 0.000 2.509 98 K HA 0.037 4.354 4.320 -0.005 0.000 0.205 98 K C 1.453 177.865 176.600 -0.314 0.000 1.336 98 K CA 0.077 56.165 56.287 -0.332 0.000 0.912 98 K CB -0.236 31.890 32.500 -0.622 0.000 1.568 98 K HN 0.042 nan 8.250 nan 0.000 0.475 99 W N 1.824 123.182 121.300 0.096 0.000 2.381 99 W HA -0.082 4.571 4.660 -0.011 0.000 0.301 99 W C 2.194 178.769 176.519 0.094 0.000 1.205 99 W CA 1.323 58.737 57.345 0.116 0.000 1.285 99 W CB -0.553 28.981 29.460 0.124 0.000 1.133 99 W HN 0.118 nan 8.180 nan 0.000 0.521 100 T N 0.547 115.253 114.554 0.253 0.000 2.674 100 T HA -0.141 4.206 4.350 -0.005 0.000 0.265 100 T C -0.638 174.124 174.700 0.104 0.000 1.039 100 T CA 1.714 63.910 62.100 0.159 0.000 1.150 100 T CB -1.668 67.268 68.868 0.113 0.000 0.864 100 T HN -0.070 nan 8.240 nan 0.000 0.427 101 P HA -0.088 nan 4.420 nan 0.000 0.215 101 P C 1.424 178.764 177.300 0.066 0.000 1.153 101 P CA 1.149 64.269 63.100 0.033 0.000 0.853 101 P CB 0.001 31.694 31.700 -0.011 0.000 0.788 102 E N -0.387 119.885 120.200 0.121 0.000 2.028 102 E HA -0.138 4.209 4.350 -0.005 0.000 0.191 102 E C 1.811 178.563 176.600 0.254 0.000 0.988 102 E CA 1.212 57.765 56.400 0.255 0.000 0.799 102 E CB -0.415 29.491 29.700 0.343 0.000 0.755 102 E HN -0.082 nan 8.360 nan 0.000 0.447 103 V N 1.680 121.689 119.914 0.158 0.000 2.427 103 V HA -0.219 3.898 4.120 -0.005 0.000 0.248 103 V C 2.304 178.380 176.094 -0.030 0.000 1.051 103 V CA 1.708 63.994 62.300 -0.023 0.000 1.048 103 V CB -0.429 31.410 31.823 0.027 0.000 0.666 103 V HN 0.221 nan 8.190 nan 0.000 0.456 104 K N -0.385 120.029 120.400 0.024 0.000 2.148 104 K HA -0.194 4.123 4.320 -0.005 0.000 0.204 104 K C 2.092 178.676 176.600 -0.025 0.000 1.050 104 K CA 1.624 57.912 56.287 0.002 0.000 0.942 104 K CB -0.409 32.102 32.500 0.019 0.000 0.724 104 K HN 0.631 nan 8.250 nan 0.000 0.446 105 H N -0.092 118.895 119.070 -0.139 0.000 2.333 105 H HA -0.030 4.522 4.556 -0.006 0.000 0.302 105 H C 1.514 176.641 175.328 -0.336 0.000 1.075 105 H CA 1.639 57.516 56.048 -0.285 0.000 1.348 105 H CB -0.102 29.389 29.762 -0.452 0.000 1.393 105 H HN 0.032 nan 8.280 nan 0.000 0.509 106 F N -0.950 118.876 119.950 -0.207 0.000 2.569 106 F HA 0.164 4.687 4.527 -0.007 0.000 0.295 106 F C 1.045 176.702 175.800 -0.240 0.000 1.115 106 F CA 0.256 58.106 58.000 -0.249 0.000 1.450 106 F CB 0.337 39.283 39.000 -0.090 0.000 1.107 106 F HN 0.153 nan 8.300 nan 0.000 0.563 107 C N 2.166 121.407 119.300 -0.099 0.000 3.401 107 C HA 0.318 4.775 4.460 -0.005 0.000 0.204 107 C C -2.225 172.720 174.990 -0.074 0.000 1.522 107 C CA -1.652 57.307 59.018 -0.099 0.000 1.409 107 C CB -0.966 26.678 27.740 -0.158 0.000 1.967 107 C HN -0.017 nan 8.230 nan 0.000 0.496 108 P HA 0.104 nan 4.420 nan 0.000 0.268 108 P C 0.269 177.551 177.300 -0.030 0.000 1.204 108 P CA 1.078 64.149 63.100 -0.049 0.000 0.768 108 P CB 0.510 32.175 31.700 -0.058 0.000 0.842 109 N N -1.196 117.496 118.700 -0.013 0.000 2.936 109 N HA -0.122 4.615 4.740 -0.005 0.000 0.236 109 N C -0.254 175.256 175.510 -0.000 0.000 0.930 109 N CA 0.698 53.747 53.050 -0.000 0.000 0.966 109 N CB -1.905 36.580 38.487 -0.004 0.000 1.090 109 N HN 0.245 nan 8.380 nan 0.000 0.592 110 V N 2.883 122.789 119.914 -0.013 0.000 2.488 110 V HA 0.262 4.379 4.120 -0.005 0.000 0.277 110 V C -1.641 174.453 176.094 -0.001 0.000 1.046 110 V CA -0.991 61.298 62.300 -0.019 0.000 0.986 110 V CB 1.077 32.878 31.823 -0.037 0.000 0.989 110 V HN -0.038 nan 8.190 nan 0.000 0.475 111 P HA 0.280 nan 4.420 nan 0.000 0.268 111 P C -0.661 176.649 177.300 0.018 0.000 1.205 111 P CA 0.112 63.226 63.100 0.023 0.000 0.771 111 P CB 0.575 32.221 31.700 -0.091 0.000 0.858 112 I N 3.390 124.008 120.570 0.080 0.000 2.404 112 I HA 0.316 4.483 4.170 -0.005 0.000 0.293 112 I C 0.015 176.200 176.117 0.114 0.000 0.992 112 I CA -0.882 60.464 61.300 0.077 0.000 1.149 112 I CB 1.423 39.478 38.000 0.092 0.000 1.315 112 I HN 0.061 nan 8.210 nan 0.000 0.446 113 I N 6.630 127.240 120.570 0.065 0.000 2.321 113 I HA 0.254 4.421 4.170 -0.005 0.000 0.291 113 I C -0.261 175.907 176.117 0.085 0.000 0.998 113 I CA -0.731 60.617 61.300 0.080 0.000 1.227 113 I CB 1.285 39.279 38.000 -0.011 0.000 1.368 113 I HN 0.348 nan 8.210 nan 0.000 0.466 114 L N 8.715 130.041 121.223 0.171 0.000 2.281 114 L HA 0.413 4.750 4.340 -0.005 0.000 0.285 114 L C -0.428 176.553 176.870 0.185 0.000 1.074 114 L CA 0.096 55.088 54.840 0.253 0.000 0.817 114 L CB 1.038 43.334 42.059 0.396 0.000 1.168 114 L HN 0.306 nan 8.230 nan 0.000 0.434 115 V N 4.745 124.690 119.914 0.053 0.000 2.448 115 V HA 0.594 4.711 4.120 -0.005 0.000 0.295 115 V C 0.591 176.424 176.094 -0.435 0.000 1.025 115 V CA -0.524 61.659 62.300 -0.194 0.000 0.859 115 V CB 1.409 33.099 31.823 -0.222 0.000 0.988 115 V HN 0.890 nan 8.190 nan 0.000 0.431 116 G N 3.580 112.008 108.800 -0.621 0.000 2.393 116 G HA2 0.368 4.325 3.960 -0.005 0.000 0.311 116 G HA3 0.368 4.325 3.960 -0.005 0.000 0.311 116 G C -0.212 174.357 174.900 -0.551 0.000 1.067 116 G CA -0.378 44.105 45.100 -1.029 0.000 1.000 116 G HN 0.568 nan 8.290 nan 0.000 0.422 117 N N 1.085 119.493 118.700 -0.487 0.000 2.434 117 N HA 0.269 5.006 4.740 -0.005 0.000 0.266 117 N C 0.520 175.942 175.510 -0.147 0.000 1.223 117 N CA -0.344 52.563 53.050 -0.238 0.000 0.972 117 N CB 0.754 39.142 38.487 -0.163 0.000 1.207 117 N HN 0.561 nan 8.380 nan 0.000 0.525 118 K N -0.615 119.741 120.400 -0.073 0.000 3.096 118 K HA -0.238 4.079 4.320 -0.005 0.000 0.266 118 K C 0.652 177.232 176.600 -0.034 0.000 1.043 118 K CA 0.465 56.732 56.287 -0.033 0.000 0.758 118 K CB -0.902 31.599 32.500 0.001 0.000 1.260 118 K HN 0.562 nan 8.250 nan 0.000 0.481 119 K N 1.880 122.249 120.400 -0.052 0.000 2.211 119 K HA -0.196 4.121 4.320 -0.005 0.000 0.204 119 K C 1.547 178.136 176.600 -0.018 0.000 1.047 119 K CA 2.101 58.368 56.287 -0.033 0.000 0.935 119 K CB 0.031 32.503 32.500 -0.046 0.000 0.728 119 K HN 0.476 nan 8.250 nan 0.000 0.452 120 D N 0.431 120.813 120.400 -0.031 0.000 2.310 120 D HA -0.185 4.452 4.640 -0.005 0.000 0.212 120 D C 1.572 177.866 176.300 -0.011 0.000 0.965 120 D CA 0.729 54.711 54.000 -0.030 0.000 0.879 120 D CB -0.074 40.691 40.800 -0.058 0.000 0.921 120 D HN 0.345 nan 8.370 nan 0.000 0.510 121 L N -0.070 121.154 121.223 0.003 0.000 2.567 121 L HA 0.161 4.498 4.340 -0.005 0.000 0.225 121 L C 2.708 179.597 176.870 0.031 0.000 1.119 121 L CA -0.227 54.626 54.840 0.023 0.000 0.871 121 L CB -0.215 41.866 42.059 0.035 0.000 1.036 121 L HN -0.079 nan 8.230 nan 0.000 0.459 122 R N 1.094 121.611 120.500 0.028 0.000 2.091 122 R HA -0.132 4.205 4.340 -0.005 0.000 0.238 122 R C 0.961 177.279 176.300 0.029 0.000 1.136 122 R CA 1.572 57.695 56.100 0.038 0.000 0.959 122 R CB 0.111 30.434 30.300 0.040 0.000 0.856 122 R HN 0.376 nan 8.270 nan 0.000 0.437 123 N N 0.784 119.495 118.700 0.018 0.000 2.273 123 N HA -0.006 4.731 4.740 -0.005 0.000 0.231 123 N C -1.129 174.383 175.510 0.003 0.000 1.134 123 N CA -0.027 53.028 53.050 0.010 0.000 0.856 123 N CB 0.565 39.055 38.487 0.005 0.000 1.068 123 N HN 0.262 nan 8.380 nan 0.000 0.510 124 D N 0.678 121.085 120.400 0.012 0.000 2.312 124 D HA 0.075 4.712 4.640 -0.005 0.000 0.252 124 D C 1.103 177.402 176.300 -0.001 0.000 1.150 124 D CA -0.117 53.890 54.000 0.012 0.000 0.870 124 D CB 1.330 42.154 40.800 0.039 0.000 1.153 124 D HN 0.002 nan 8.370 nan 0.000 0.457 125 E N 1.774 121.941 120.200 -0.055 0.000 2.058 125 E HA -0.244 4.103 4.350 -0.005 0.000 0.194 125 E C 1.371 177.912 176.600 -0.097 0.000 0.997 125 E CA 1.031 57.364 56.400 -0.111 0.000 0.801 125 E CB 0.066 29.642 29.700 -0.205 0.000 0.746 125 E HN 0.612 nan 8.360 nan 0.000 0.450 126 H N -0.236 118.840 119.070 0.010 0.000 2.352 126 H HA -0.081 4.471 4.556 -0.006 0.000 0.299 126 H C 2.335 177.674 175.328 0.017 0.000 1.097 126 H CA 1.734 57.789 56.048 0.012 0.000 1.311 126 H CB -0.487 29.282 29.762 0.010 0.000 1.377 126 H HN 0.163 nan 8.280 nan 0.000 0.504 127 T N 1.106 115.744 114.554 0.140 0.000 2.684 127 T HA -0.135 4.212 4.350 -0.005 0.000 0.267 127 T C 2.194 176.934 174.700 0.067 0.000 1.036 127 T CA 1.234 63.389 62.100 0.092 0.000 1.148 127 T CB -0.034 68.878 68.868 0.074 0.000 0.863 127 T HN 0.377 nan 8.240 nan 0.000 0.436 128 R N 0.507 121.036 120.500 0.048 0.000 2.081 128 R HA 0.028 4.365 4.340 -0.005 0.000 0.235 128 R C 2.777 179.098 176.300 0.035 0.000 1.131 128 R CA 1.126 57.246 56.100 0.034 0.000 0.960 128 R CB -0.195 30.115 30.300 0.017 0.000 0.856 128 R HN 0.322 nan 8.270 nan 0.000 0.436 129 R N 0.479 121.002 120.500 0.038 0.000 2.073 129 R HA -0.129 4.208 4.340 -0.005 0.000 0.234 129 R C 2.279 178.610 176.300 0.052 0.000 1.134 129 R CA 1.304 57.429 56.100 0.042 0.000 0.952 129 R CB -0.155 30.177 30.300 0.054 0.000 0.850 129 R HN 0.290 nan 8.270 nan 0.000 0.433 130 E N 0.669 120.909 120.200 0.066 0.000 2.077 130 E HA -0.194 4.153 4.350 -0.005 0.000 0.193 130 E C 1.997 178.626 176.600 0.048 0.000 0.989 130 E CA 1.105 57.540 56.400 0.058 0.000 0.800 130 E CB 0.033 29.771 29.700 0.064 0.000 0.746 130 E HN 0.294 nan 8.360 nan 0.000 0.452 131 L N 0.097 121.350 121.223 0.050 0.000 2.093 131 L HA -0.112 4.225 4.340 -0.005 0.000 0.208 131 L C 2.626 179.518 176.870 0.037 0.000 1.085 131 L CA 0.788 55.655 54.840 0.045 0.000 0.755 131 L CB -0.420 41.668 42.059 0.049 0.000 0.904 131 L HN 0.138 nan 8.230 nan 0.000 0.435 132 A N 0.197 123.037 122.820 0.033 0.000 1.940 132 A HA -0.246 4.071 4.320 -0.005 0.000 0.219 132 A C 2.212 179.811 177.584 0.025 0.000 1.176 132 A CA 1.727 53.780 52.037 0.026 0.000 0.631 132 A CB -0.340 18.674 19.000 0.023 0.000 0.814 132 A HN 0.197 nan 8.150 nan 0.000 0.446 133 K N -0.620 119.796 120.400 0.028 0.000 2.211 133 K HA 0.003 4.320 4.320 -0.005 0.000 0.204 133 K C 1.418 178.032 176.600 0.024 0.000 1.047 133 K CA 1.410 57.712 56.287 0.025 0.000 0.935 133 K CB -0.241 32.275 32.500 0.027 0.000 0.728 133 K HN 0.596 nan 8.250 nan 0.000 0.452 134 M N 0.105 119.721 119.600 0.026 0.000 2.475 134 M HA 0.130 4.606 4.480 -0.005 0.000 0.261 134 M C -0.612 175.701 176.300 0.023 0.000 1.177 134 M CA -0.041 55.274 55.300 0.025 0.000 0.979 134 M CB 0.344 32.962 32.600 0.030 0.000 1.482 134 M HN -0.153 nan 8.290 nan 0.000 0.484 135 K N 0.723 121.136 120.400 0.021 0.000 3.071 135 K HA -0.173 4.144 4.320 -0.005 0.000 0.265 135 K C -0.614 175.998 176.600 0.020 0.000 1.060 135 K CA 0.788 57.086 56.287 0.018 0.000 0.767 135 K CB -1.985 30.524 32.500 0.015 0.000 1.241 135 K HN 0.531 nan 8.250 nan 0.000 0.486 136 Q N -0.321 119.495 119.800 0.025 0.000 2.552 136 Q HA 0.603 4.940 4.340 -0.005 0.000 0.289 136 Q C -0.537 175.482 176.000 0.032 0.000 1.097 136 Q CA -1.141 54.679 55.803 0.029 0.000 0.812 136 Q CB 2.511 31.270 28.738 0.035 0.000 1.460 136 Q HN 0.366 nan 8.270 nan 0.000 0.452 137 E N -0.794 119.427 120.200 0.036 0.000 2.449 137 E HA 0.566 4.913 4.350 -0.005 0.000 0.278 137 E C -2.823 173.808 176.600 0.053 0.000 0.992 137 E CA -2.256 54.168 56.400 0.040 0.000 0.807 137 E CB 1.693 31.412 29.700 0.032 0.000 1.350 137 E HN 0.156 nan 8.360 nan 0.000 0.462 138 P HA 0.016 nan 4.420 nan 0.000 0.269 138 P C -0.464 176.890 177.300 0.090 0.000 1.215 138 P CA -0.384 62.764 63.100 0.080 0.000 0.780 138 P CB 0.482 32.225 31.700 0.072 0.000 0.898 139 V N 3.210 123.204 119.914 0.133 0.000 2.599 139 V HA -0.039 4.078 4.120 -0.005 0.000 0.300 139 V C 0.908 177.085 176.094 0.138 0.000 1.034 139 V CA 0.447 62.834 62.300 0.146 0.000 1.115 139 V CB -0.472 31.515 31.823 0.273 0.000 0.934 139 V HN 0.466 nan 8.190 nan 0.000 0.485 140 K N 6.147 126.602 120.400 0.092 0.000 2.144 140 K HA 0.288 4.604 4.320 -0.005 0.000 0.270 140 K C -1.707 174.957 176.600 0.106 0.000 1.005 140 K CA -1.524 54.813 56.287 0.083 0.000 0.932 140 K CB 0.728 33.254 32.500 0.044 0.000 1.021 140 K HN 0.291 nan 8.250 nan 0.000 0.462 141 P HA -0.224 nan 4.420 nan 0.000 0.216 141 P C 0.881 178.221 177.300 0.067 0.000 1.153 141 P CA 1.266 64.470 63.100 0.174 0.000 0.858 141 P CB 0.246 32.036 31.700 0.150 0.000 0.789 142 E N -0.296 119.916 120.200 0.021 0.000 2.150 142 E HA -0.202 4.145 4.350 -0.005 0.000 0.193 142 E C 1.774 178.318 176.600 -0.094 0.000 0.985 142 E CA 0.992 57.371 56.400 -0.034 0.000 0.814 142 E CB -0.096 29.593 29.700 -0.018 0.000 0.752 142 E HN 0.379 nan 8.360 nan 0.000 0.466 143 E N -0.693 119.462 120.200 -0.074 0.000 2.106 143 E HA -0.113 4.234 4.350 -0.005 0.000 0.192 143 E C 1.989 178.457 176.600 -0.219 0.000 0.984 143 E CA 0.835 57.167 56.400 -0.113 0.000 0.806 143 E CB -0.127 29.531 29.700 -0.070 0.000 0.750 143 E HN 0.275 nan 8.360 nan 0.000 0.458 144 G N 1.154 109.799 108.800 -0.257 0.000 2.404 144 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.215 144 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.215 144 G C 1.565 175.848 174.900 -1.029 0.000 1.174 144 G CA 0.679 45.450 45.100 -0.548 0.000 0.780 144 G HN 0.093 nan 8.290 nan 0.000 0.537 145 R N 0.345 120.292 120.500 -0.922 0.000 2.081 145 R HA -0.089 4.248 4.340 -0.005 0.000 0.235 145 R C 2.054 178.180 176.300 -0.291 0.000 1.131 145 R CA 1.812 57.574 56.100 -0.564 0.000 0.960 145 R CB -0.254 29.912 30.300 -0.223 0.000 0.856 145 R HN 0.194 nan 8.270 nan 0.000 0.436 146 D N 0.101 120.364 120.400 -0.228 0.000 2.117 146 D HA -0.193 4.444 4.640 -0.005 0.000 0.197 146 D C 1.710 177.928 176.300 -0.137 0.000 0.987 146 D CA 1.307 55.221 54.000 -0.143 0.000 0.829 146 D CB -0.148 40.584 40.800 -0.114 0.000 0.961 146 D HN 0.217 nan 8.370 nan 0.000 0.460 147 M N 0.852 120.341 119.600 -0.186 0.000 2.175 147 M HA 0.003 4.480 4.480 -0.005 0.000 0.264 147 M C 1.893 178.146 176.300 -0.078 0.000 1.063 147 M CA 1.168 56.385 55.300 -0.139 0.000 1.119 147 M CB -0.367 32.116 32.600 -0.196 0.000 1.377 147 M HN -0.028 nan 8.290 nan 0.000 0.415 148 A N 0.205 122.969 122.820 -0.093 0.000 1.902 148 A HA -0.182 4.135 4.320 -0.005 0.000 0.217 148 A C 1.987 179.573 177.584 0.003 0.000 1.181 148 A CA 2.060 54.104 52.037 0.011 0.000 0.623 148 A CB -0.993 18.047 19.000 0.067 0.000 0.818 148 A HN 0.619 nan 8.150 nan 0.000 0.443 149 N N -0.461 118.218 118.700 -0.035 0.000 2.142 149 N HA -0.154 4.583 4.740 -0.005 0.000 0.186 149 N C 1.853 177.352 175.510 -0.019 0.000 1.023 149 N CA 1.421 54.456 53.050 -0.026 0.000 0.852 149 N CB -0.503 37.960 38.487 -0.040 0.000 0.998 149 N HN 0.658 nan 8.380 nan 0.000 0.424 150 R N 1.437 121.921 120.500 -0.028 0.000 2.083 150 R HA -0.075 4.262 4.340 -0.005 0.000 0.237 150 R C 2.013 178.312 176.300 -0.002 0.000 1.137 150 R CA 1.395 57.483 56.100 -0.020 0.000 0.951 150 R CB -0.295 29.987 30.300 -0.031 0.000 0.851 150 R HN 0.377 nan 8.270 nan 0.000 0.434 151 I N -2.498 118.079 120.570 0.011 0.000 3.684 151 I HA 0.310 4.477 4.170 -0.005 0.000 0.304 151 I C 0.672 176.812 176.117 0.038 0.000 1.278 151 I CA 0.656 61.975 61.300 0.031 0.000 1.272 151 I CB 0.189 38.221 38.000 0.054 0.000 1.029 151 I HN 0.344 nan 8.210 nan 0.000 0.458 152 G N 1.859 110.677 108.800 0.030 0.000 2.225 152 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.264 152 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.264 152 G C 0.350 175.287 174.900 0.062 0.000 1.060 152 G CA 0.089 45.209 45.100 0.034 0.000 0.833 152 G HN 0.961 nan 8.290 nan 0.000 0.498 153 A N -0.825 122.041 122.820 0.077 0.000 2.425 153 A HA 0.664 4.981 4.320 -0.005 0.000 0.242 153 A C 1.036 178.705 177.584 0.142 0.000 1.077 153 A CA 0.684 52.796 52.037 0.126 0.000 0.781 153 A CB 0.352 19.440 19.000 0.145 0.000 1.020 153 A HN 1.173 nan 8.150 nan 0.000 0.494 154 F N 1.262 121.236 119.950 0.040 0.000 2.186 154 F HA 0.283 4.806 4.527 -0.006 0.000 0.299 154 F C 1.153 176.979 175.800 0.043 0.000 1.090 154 F CA 1.752 59.772 58.000 0.032 0.000 1.307 154 F CB 0.007 39.020 39.000 0.022 0.000 1.019 154 F HN 0.749 nan 8.300 nan 0.000 0.489 155 G N -2.117 106.842 108.800 0.265 0.000 2.550 155 G HA2 0.365 4.322 3.960 -0.005 0.000 0.293 155 G HA3 0.365 4.322 3.960 -0.005 0.000 0.293 155 G C -2.497 172.546 174.900 0.238 0.000 1.402 155 G CA -0.565 44.648 45.100 0.189 0.000 0.784 155 G HN 0.023 nan 8.290 nan 0.000 0.482 156 Y N 0.726 121.068 120.300 0.070 0.000 2.391 156 Y HA 0.824 5.380 4.550 0.009 0.000 0.341 156 Y C -0.791 175.138 175.900 0.048 0.000 0.965 156 Y CA -1.401 56.742 58.100 0.071 0.000 1.067 156 Y CB 1.867 40.373 38.460 0.076 0.000 1.199 156 Y HN 0.476 nan 8.280 nan 0.000 0.450 157 M N 4.867 124.101 119.600 -0.610 0.000 2.433 157 M HA 0.372 4.848 4.480 -0.005 0.000 0.290 157 M C -1.280 174.599 176.300 -0.702 0.000 1.173 157 M CA -0.639 54.338 55.300 -0.539 0.000 0.905 157 M CB 2.482 34.923 32.600 -0.264 0.000 1.692 157 M HN 0.701 nan 8.290 nan 0.000 0.462 158 E N 1.400 121.306 120.200 -0.491 0.000 2.207 158 E HA 0.731 5.078 4.350 -0.005 0.000 0.270 158 E C -0.895 175.581 176.600 -0.208 0.000 0.927 158 E CA -0.653 55.541 56.400 -0.343 0.000 0.799 158 E CB 2.511 32.089 29.700 -0.204 0.000 1.172 158 E HN 0.879 nan 8.360 nan 0.000 0.404 159 C N -0.520 118.674 119.300 -0.176 0.000 3.321 159 C HA 0.776 5.233 4.460 -0.005 0.000 0.329 159 C C -0.755 174.183 174.990 -0.086 0.000 1.394 159 C CA -0.906 58.045 59.018 -0.112 0.000 1.291 159 C CB 1.344 29.023 27.740 -0.102 0.000 1.606 159 C HN 0.595 nan 8.230 nan 0.000 0.463 160 S N 0.099 115.765 115.700 -0.056 0.000 2.756 160 S HA 0.635 5.102 4.470 -0.005 0.000 0.303 160 S C 0.718 175.301 174.600 -0.029 0.000 1.135 160 S CA 0.326 58.494 58.200 -0.052 0.000 1.066 160 S CB 1.176 64.334 63.200 -0.070 0.000 1.008 160 S HN 1.957 nan 8.310 nan 0.000 0.482 161 A N 4.971 127.807 122.820 0.027 0.000 1.972 161 A HA -0.046 4.271 4.320 -0.005 0.000 0.219 161 A C 1.974 179.565 177.584 0.011 0.000 1.169 161 A CA 1.747 53.861 52.037 0.128 0.000 0.635 161 A CB -0.467 18.713 19.000 0.299 0.000 0.810 161 A HN 0.825 nan 8.150 nan 0.000 0.446 162 K N -0.368 119.848 120.400 -0.307 0.000 2.057 162 K HA -0.142 4.175 4.320 -0.005 0.000 0.207 162 K C 1.806 178.175 176.600 -0.385 0.000 1.049 162 K CA 1.975 57.789 56.287 -0.789 0.000 0.931 162 K CB -0.182 31.887 32.500 -0.719 0.000 0.714 162 K HN 0.596 nan 8.250 nan 0.000 0.440 163 T N -2.864 111.570 114.554 -0.200 0.000 3.023 163 T HA 0.245 4.592 4.350 -0.005 0.000 0.253 163 T C 0.419 175.080 174.700 -0.065 0.000 1.038 163 T CA -0.060 61.968 62.100 -0.120 0.000 0.962 163 T CB 0.201 69.014 68.868 -0.092 0.000 1.018 163 T HN 0.278 nan 8.240 nan 0.000 0.521 164 K N -0.045 120.328 120.400 -0.046 0.000 3.583 164 K HA -0.166 4.151 4.320 -0.005 0.000 0.287 164 K C -0.279 176.317 176.600 -0.007 0.000 1.269 164 K CA 1.114 57.397 56.287 -0.008 0.000 0.998 164 K CB -2.012 30.486 32.500 -0.003 0.000 1.284 164 K HN 0.547 nan 8.250 nan 0.000 0.472 165 D N 1.038 121.424 120.400 -0.024 0.000 2.520 165 D HA 0.206 4.843 4.640 -0.005 0.000 0.243 165 D C 1.320 177.605 176.300 -0.024 0.000 1.160 165 D CA 2.355 56.341 54.000 -0.024 0.000 0.877 165 D CB 0.234 41.015 40.800 -0.032 0.000 1.150 165 D HN 0.421 nan 8.370 nan 0.000 0.494 166 G N 2.235 111.024 108.800 -0.017 0.000 2.205 166 G HA2 -0.333 3.623 3.960 -0.005 0.000 0.261 166 G HA3 -0.333 3.623 3.960 -0.005 0.000 0.261 166 G C 1.278 176.172 174.900 -0.010 0.000 0.980 166 G CA 0.346 45.430 45.100 -0.027 0.000 0.632 166 G HN 0.525 nan 8.290 nan 0.000 0.533 167 V N 1.218 121.150 119.914 0.029 0.000 2.295 167 V HA -0.165 3.951 4.120 -0.005 0.000 0.246 167 V C 2.813 179.018 176.094 0.186 0.000 1.049 167 V CA 2.812 65.175 62.300 0.106 0.000 1.024 167 V CB -0.512 31.386 31.823 0.126 0.000 0.648 167 V HN 0.570 nan 8.190 nan 0.000 0.447 168 R N 0.108 120.681 120.500 0.122 0.000 2.091 168 R HA -0.238 4.099 4.340 -0.005 0.000 0.238 168 R C 2.242 178.611 176.300 0.116 0.000 1.136 168 R CA 2.114 58.290 56.100 0.127 0.000 0.959 168 R CB -0.151 30.186 30.300 0.062 0.000 0.856 168 R HN 0.543 nan 8.270 nan 0.000 0.437 169 E N -0.249 119.985 120.200 0.055 0.000 2.150 169 E HA -0.118 4.229 4.350 -0.005 0.000 0.193 169 E C 1.915 178.506 176.600 -0.015 0.000 0.985 169 E CA 1.099 57.512 56.400 0.021 0.000 0.814 169 E CB -0.018 29.680 29.700 -0.004 0.000 0.752 169 E HN 0.113 nan 8.360 nan 0.000 0.466 170 V N 0.157 120.031 119.914 -0.067 0.000 2.295 170 V HA -0.237 3.879 4.120 -0.005 0.000 0.246 170 V C 1.704 177.624 176.094 -0.290 0.000 1.049 170 V CA 1.698 63.857 62.300 -0.234 0.000 1.024 170 V CB -0.454 31.123 31.823 -0.409 0.000 0.648 170 V HN 0.237 nan 8.190 nan 0.000 0.447 171 F N 0.231 120.168 119.950 -0.021 0.000 2.325 171 F HA -0.043 4.483 4.527 -0.002 0.000 0.299 171 F C 2.389 178.181 175.800 -0.014 0.000 1.090 171 F CA 1.161 59.151 58.000 -0.016 0.000 1.392 171 F CB -0.375 38.617 39.000 -0.014 0.000 1.053 171 F HN 0.191 nan 8.300 nan 0.000 0.521 172 E N -0.019 120.256 120.200 0.126 0.000 2.047 172 E HA -0.245 4.102 4.350 -0.005 0.000 0.191 172 E C 2.221 178.845 176.600 0.040 0.000 0.987 172 E CA 1.282 57.728 56.400 0.076 0.000 0.799 172 E CB -0.258 29.481 29.700 0.064 0.000 0.752 172 E HN 0.398 nan 8.360 nan 0.000 0.449 173 M N 0.727 120.341 119.600 0.023 0.000 2.086 173 M HA -0.167 4.310 4.480 -0.005 0.000 0.261 173 M C 2.298 178.564 176.300 -0.057 0.000 1.067 173 M CA 1.748 57.068 55.300 0.033 0.000 1.116 173 M CB -0.061 32.573 32.600 0.056 0.000 1.348 173 M HN 0.122 nan 8.290 nan 0.000 0.407 174 A N -0.358 122.410 122.820 -0.086 0.000 1.940 174 A HA -0.159 4.158 4.320 -0.005 0.000 0.219 174 A C 2.050 179.569 177.584 -0.109 0.000 1.176 174 A CA 2.318 54.280 52.037 -0.125 0.000 0.631 174 A CB -1.257 17.676 19.000 -0.112 0.000 0.814 174 A HN 0.601 nan 8.150 nan 0.000 0.446 175 T N -0.427 114.107 114.554 -0.033 0.000 2.777 175 T HA -0.106 4.241 4.350 -0.005 0.000 0.266 175 T C 2.034 176.695 174.700 -0.066 0.000 1.040 175 T CA 1.366 63.454 62.100 -0.020 0.000 1.141 175 T CB -0.230 68.656 68.868 0.030 0.000 0.868 175 T HN 0.510 nan 8.240 nan 0.000 0.444 176 R N 0.997 121.458 120.500 -0.064 0.000 2.105 176 R HA -0.004 4.332 4.340 -0.005 0.000 0.239 176 R C 2.766 178.938 176.300 -0.213 0.000 1.135 176 R CA 1.275 57.341 56.100 -0.058 0.000 0.967 176 R CB -0.442 29.882 30.300 0.041 0.000 0.861 176 R HN 0.369 nan 8.270 nan 0.000 0.442 177 A N 1.301 123.816 122.820 -0.507 0.000 1.873 177 A HA -0.063 4.254 4.320 -0.005 0.000 0.215 177 A C 2.396 179.736 177.584 -0.407 0.000 1.186 177 A CA 1.493 52.966 52.037 -0.941 0.000 0.616 177 A CB -0.671 17.601 19.000 -1.215 0.000 0.823 177 A HN 0.369 nan 8.150 nan 0.000 0.442 178 A N -0.555 122.117 122.820 -0.247 0.000 1.978 178 A HA 0.038 4.355 4.320 -0.005 0.000 0.220 178 A C 1.215 178.748 177.584 -0.084 0.000 1.170 178 A CA 1.027 52.988 52.037 -0.127 0.000 0.636 178 A CB -0.548 18.410 19.000 -0.070 0.000 0.810 178 A HN 0.441 nan 8.150 nan 0.000 0.448 179 L N 1.065 122.240 121.223 -0.081 0.000 2.512 179 L HA 0.294 4.630 4.340 -0.005 0.000 0.247 179 L C -0.563 176.291 176.870 -0.026 0.000 1.204 179 L CA -0.290 54.528 54.840 -0.037 0.000 1.153 179 L CB 0.175 42.225 42.059 -0.016 0.000 1.415 179 L HN 0.286 nan 8.230 nan 0.000 0.406 180 Q N 1.005 120.791 119.800 -0.022 0.000 2.340 180 Q HA 0.573 4.910 4.340 -0.005 0.000 0.276 180 Q C -0.435 175.575 176.000 0.016 0.000 1.048 180 Q CA -0.483 55.333 55.803 0.022 0.000 0.832 180 Q CB 2.778 31.552 28.738 0.059 0.000 1.373 180 Q HN 0.466 nan 8.270 nan 0.000 0.409 181 A N 0.000 122.836 122.820 0.027 0.000 2.254 181 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 181 A CA 0.000 52.049 52.037 0.020 0.000 0.836 181 A CB 0.000 19.012 19.000 0.021 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486