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 3bzb_1_A DATA FIRST_RESID 29 DATA SEQUENCE RVERYQSPAG APXQCSVQVQ TTXXXXXXXX XXXSGARALA DTLCWQPELI DATA SEQUENCE AGKTVCELGA GAGLVSIVAF LAGADQVVAT DYPDPEILNS LESNIREHTA DATA SEQUENCE XXXXXXXXXX ASPKVVPYRW GDSPDSLQRC TGLQRFQVVL LADLLSFHQA DATA SEQUENCE HDALLRSVKX LLALPANDPT AVALVTFTHX XXXXXXXDLA FFRLVNADGA DATA SEQUENCE LIAEPWLSPL XXXXXXXXXX XXXXXXXXVH RWRLRWR 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 29 R HA 0.000 nan 4.340 nan 0.000 0.208 29 R C 0.000 176.315 176.300 0.025 0.000 0.893 29 R CA 0.000 56.111 56.100 0.019 0.000 0.921 29 R CB 0.000 30.310 30.300 0.016 0.000 0.687 30 V N 3.751 123.683 119.914 0.030 0.000 2.389 30 V HA 0.170 4.290 4.120 0.000 0.000 0.264 30 V C 0.659 176.778 176.094 0.043 0.000 1.049 30 V CA -0.214 62.109 62.300 0.039 0.000 0.932 30 V CB 1.120 32.969 31.823 0.043 0.000 1.011 30 V HN 0.333 nan 8.190 nan 0.000 0.475 31 E N 5.523 125.752 120.200 0.047 0.000 2.200 31 E HA 0.382 4.732 4.350 0.000 0.000 0.283 31 E C -0.253 176.393 176.600 0.075 0.000 1.015 31 E CA -0.415 56.018 56.400 0.056 0.000 0.819 31 E CB 1.537 31.268 29.700 0.052 0.000 1.081 31 E HN 0.567 nan 8.360 nan 0.000 0.397 32 R N 2.385 122.934 120.500 0.083 0.000 2.474 32 R HA 0.463 4.803 4.340 0.000 0.000 0.295 32 R C -0.586 175.804 176.300 0.150 0.000 0.980 32 R CA -0.786 55.373 56.100 0.099 0.000 0.934 32 R CB 1.259 31.598 30.300 0.065 0.000 1.101 32 R HN 0.494 nan 8.270 nan 0.000 0.469 33 Y N 1.735 122.042 120.300 0.011 0.000 2.457 33 Y HA 0.233 4.784 4.550 0.000 0.000 0.343 33 Y C -1.500 174.407 175.900 0.013 0.000 0.994 33 Y CA -0.664 57.442 58.100 0.010 0.000 1.031 33 Y CB 2.019 40.481 38.460 0.002 0.000 1.246 33 Y HN 0.630 nan 8.280 nan 0.000 0.449 34 Q N 3.304 122.634 119.800 -0.784 0.000 2.389 34 Q HA 0.575 4.915 4.340 0.000 0.000 0.277 34 Q C -1.058 174.373 176.000 -0.948 0.000 1.082 34 Q CA -1.164 54.203 55.803 -0.726 0.000 0.810 34 Q CB 2.188 30.763 28.738 -0.271 0.000 1.374 34 Q HN 0.729 nan 8.270 nan 0.000 0.422 35 S N 1.375 116.746 115.700 -0.549 0.000 2.569 35 S HA 0.268 4.738 4.470 0.000 0.000 0.274 35 S C -2.076 172.448 174.600 -0.127 0.000 1.353 35 S CA -0.658 57.414 58.200 -0.213 0.000 1.023 35 S CB -0.620 62.573 63.200 -0.012 0.000 0.876 35 S HN 0.529 nan 8.310 nan 0.000 0.540 36 P HA 0.414 nan 4.420 nan 0.000 0.274 36 P C -0.510 176.800 177.300 0.016 0.000 1.256 36 P CA -0.590 62.552 63.100 0.070 0.000 0.795 36 P CB 0.145 32.009 31.700 0.274 0.000 1.038 37 A N 0.744 123.581 122.820 0.028 0.000 2.520 37 A HA 0.423 4.744 4.320 0.000 0.000 0.235 37 A C 1.210 178.751 177.584 -0.072 0.000 1.065 37 A CA 0.529 52.556 52.037 -0.016 0.000 0.764 37 A CB -1.481 17.526 19.000 0.012 0.000 1.002 37 A HN 0.931 nan 8.150 nan 0.000 0.502 38 G N -0.051 108.652 108.800 -0.161 0.000 2.314 38 G HA2 0.253 4.213 3.960 0.000 0.000 0.292 38 G HA3 0.253 4.213 3.960 0.000 0.000 0.292 38 G C 0.198 174.698 174.900 -0.667 0.000 1.059 38 G CA 0.538 45.455 45.100 -0.305 0.000 0.982 38 G HN 2.237 nan 8.290 nan 0.000 0.505 39 A N 0.194 122.699 122.820 -0.526 0.000 2.355 39 A HA 0.939 5.259 4.320 0.000 0.000 0.317 39 A C -1.539 175.849 177.584 -0.327 0.000 1.094 39 A CA -1.377 50.286 52.037 -0.624 0.000 0.764 39 A CB 1.771 20.482 19.000 -0.482 0.000 1.230 39 A HN 0.208 nan 8.150 nan 0.000 0.448 43 C N -0.897 118.418 119.300 0.026 0.000 3.239 43 C HA 0.955 5.416 4.460 0.000 0.000 0.329 43 C C 0.029 175.044 174.990 0.043 0.000 1.252 43 C CA -0.776 58.272 59.018 0.051 0.000 1.323 43 C CB 1.811 29.607 27.740 0.093 0.000 1.663 43 C HN 0.582 nan 8.230 nan 0.000 0.487 44 S N 1.130 116.861 115.700 0.052 0.000 2.489 44 S HA 0.830 5.300 4.470 0.000 0.000 0.291 44 S C -0.778 173.889 174.600 0.111 0.000 1.151 44 S CA -0.543 57.687 58.200 0.050 0.000 1.082 44 S CB 1.334 64.548 63.200 0.024 0.000 1.019 44 S HN 1.206 nan 8.310 nan 0.000 0.492 45 V N 3.406 123.393 119.914 0.121 0.000 2.540 45 V HA 0.484 4.604 4.120 0.000 0.000 0.302 45 V C -0.570 175.574 176.094 0.083 0.000 1.035 45 V CA -0.751 61.557 62.300 0.013 0.000 0.873 45 V CB 1.646 33.411 31.823 -0.096 0.000 0.992 45 V HN 1.018 nan 8.190 nan 0.000 0.428 46 Q N 4.080 123.978 119.800 0.164 0.000 2.333 46 Q HA 0.821 5.161 4.340 0.000 0.000 0.268 46 Q C -1.058 175.049 176.000 0.178 0.000 1.007 46 Q CA -0.787 55.114 55.803 0.164 0.000 0.810 46 Q CB 2.267 31.104 28.738 0.164 0.000 1.264 46 Q HN 0.599 nan 8.270 nan 0.000 0.452 47 V N -0.752 119.223 119.914 0.102 0.000 2.789 47 V HA 0.428 4.548 4.120 0.000 0.000 0.311 47 V C -0.474 175.658 176.094 0.062 0.000 1.073 47 V CA -1.112 61.241 62.300 0.087 0.000 0.921 47 V CB 1.953 33.800 31.823 0.040 0.000 1.009 47 V HN 0.758 nan 8.190 nan 0.000 0.426 48 Q N 2.450 122.284 119.800 0.056 0.000 2.352 48 Q HA 0.433 4.773 4.340 0.000 0.000 0.260 48 Q C 0.267 176.284 176.000 0.029 0.000 0.976 48 Q CA 0.257 56.083 55.803 0.038 0.000 0.881 48 Q CB 1.661 30.419 28.738 0.032 0.000 1.235 48 Q HN 1.100 nan 8.270 nan 0.000 0.419 49 T N -0.815 113.753 114.554 0.023 0.000 2.863 49 T HA 0.695 5.046 4.350 0.000 0.000 0.285 49 T C -0.043 174.663 174.700 0.010 0.000 1.009 49 T CA -0.614 61.496 62.100 0.017 0.000 0.989 49 T CB 1.811 70.689 68.868 0.017 0.000 1.004 49 T HN 0.371 nan 8.240 nan 0.000 0.455 63 G N 1.437 110.266 108.800 0.048 0.000 2.572 63 G HA2 0.358 4.318 3.960 0.000 0.000 0.216 63 G HA3 0.358 4.318 3.960 0.000 0.000 0.216 63 G C 1.494 176.424 174.900 0.049 0.000 1.133 63 G CA 1.124 46.256 45.100 0.054 0.000 0.791 63 G HN 0.837 nan 8.290 nan 0.000 0.538 64 A N 1.166 124.003 122.820 0.029 0.000 1.877 64 A HA 0.004 4.324 4.320 0.000 0.000 0.216 64 A C 2.369 179.918 177.584 -0.058 0.000 1.186 64 A CA 1.475 53.506 52.037 -0.010 0.000 0.620 64 A CB -0.399 18.586 19.000 -0.025 0.000 0.822 64 A HN 0.314 nan 8.150 nan 0.000 0.443 65 R N -0.695 119.780 120.500 -0.042 0.000 2.105 65 R HA -0.117 4.223 4.340 0.000 0.000 0.239 65 R C 2.447 178.782 176.300 0.058 0.000 1.135 65 R CA 1.224 57.315 56.100 -0.014 0.000 0.967 65 R CB -0.390 29.972 30.300 0.103 0.000 0.861 65 R HN 0.544 nan 8.270 nan 0.000 0.442 66 A N 0.864 123.711 122.820 0.046 0.000 1.873 66 A HA -0.143 4.177 4.320 0.000 0.000 0.215 66 A C 2.005 179.626 177.584 0.062 0.000 1.186 66 A CA 0.912 52.974 52.037 0.042 0.000 0.616 66 A CB -0.502 18.505 19.000 0.011 0.000 0.823 66 A HN 0.228 nan 8.150 nan 0.000 0.442 67 L N -0.083 121.186 121.223 0.078 0.000 2.046 67 L HA -0.084 4.256 4.340 0.000 0.000 0.208 67 L C 2.677 179.610 176.870 0.105 0.000 1.077 67 L CA 2.082 56.996 54.840 0.123 0.000 0.747 67 L CB -0.954 41.178 42.059 0.121 0.000 0.896 67 L HN 0.380 nan 8.230 nan 0.000 0.432 68 A N -0.642 122.200 122.820 0.037 0.000 1.851 68 A HA -0.267 4.053 4.320 0.000 0.000 0.216 68 A C 2.033 179.716 177.584 0.166 0.000 1.195 68 A CA 1.968 54.020 52.037 0.024 0.000 0.622 68 A CB -1.097 17.758 19.000 -0.241 0.000 0.831 68 A HN 0.500 nan 8.150 nan 0.000 0.444 69 D N -0.519 120.009 120.400 0.213 0.000 2.154 69 D HA -0.159 4.481 4.640 0.000 0.000 0.190 69 D C 2.077 178.531 176.300 0.257 0.000 1.003 69 D CA 2.148 56.309 54.000 0.267 0.000 0.849 69 D CB -0.877 40.031 40.800 0.180 0.000 0.942 69 D HN 0.467 nan 8.370 nan 0.000 0.446 70 T N 1.036 115.680 114.554 0.150 0.000 2.684 70 T HA -0.113 4.238 4.350 0.000 0.000 0.267 70 T C 2.147 176.979 174.700 0.221 0.000 1.036 70 T CA 0.632 62.809 62.100 0.128 0.000 1.148 70 T CB -0.322 68.592 68.868 0.076 0.000 0.863 70 T HN 0.168 nan 8.240 nan 0.000 0.436 71 L N 0.512 121.861 121.223 0.210 0.000 2.131 71 L HA -0.113 4.227 4.340 0.000 0.000 0.210 71 L C 2.764 179.740 176.870 0.177 0.000 1.092 71 L CA 0.948 55.901 54.840 0.189 0.000 0.759 71 L CB -0.811 41.338 42.059 0.150 0.000 0.903 71 L HN 0.452 nan 8.230 nan 0.000 0.435 72 C N -1.656 117.767 119.300 0.205 0.000 2.466 72 C HA -0.121 4.339 4.460 0.000 0.000 0.278 72 C C 2.449 177.506 174.990 0.112 0.000 1.288 72 C CA -0.245 58.862 59.018 0.148 0.000 1.722 72 C CB -1.062 26.771 27.740 0.156 0.000 2.017 72 C HN 0.616 nan 8.230 nan 0.000 0.488 73 W N 0.986 122.311 121.300 0.041 0.000 2.381 73 W HA -0.031 4.629 4.660 0.000 0.000 0.301 73 W C 1.618 178.153 176.519 0.027 0.000 1.205 73 W CA 0.906 58.263 57.345 0.021 0.000 1.285 73 W CB -0.175 29.284 29.460 -0.000 0.000 1.133 73 W HN 0.371 nan 8.180 nan 0.000 0.521 74 Q N -0.460 119.503 119.800 0.271 0.000 2.849 74 Q HA 0.133 4.473 4.340 0.000 0.000 0.289 74 Q C -2.008 174.085 176.000 0.155 0.000 1.012 74 Q CA -1.430 54.488 55.803 0.192 0.000 0.899 74 Q CB 1.337 30.197 28.738 0.203 0.000 1.235 74 Q HN -0.054 nan 8.270 nan 0.000 0.457 75 P HA -0.211 nan 4.420 nan 0.000 0.221 75 P C 1.173 178.518 177.300 0.076 0.000 1.150 75 P CA 1.002 64.152 63.100 0.083 0.000 0.800 75 P CB 0.260 31.988 31.700 0.047 0.000 0.787 76 E N 0.638 120.883 120.200 0.075 0.000 2.463 76 E HA -0.142 4.208 4.350 0.000 0.000 0.201 76 E C 1.635 178.284 176.600 0.081 0.000 1.045 76 E CA 0.736 57.176 56.400 0.067 0.000 0.872 76 E CB -1.210 28.527 29.700 0.061 0.000 0.797 76 E HN 0.294 nan 8.360 nan 0.000 0.538 77 L N 0.580 121.870 121.223 0.110 0.000 2.083 77 L HA -0.096 4.244 4.340 0.000 0.000 0.209 77 L C 2.458 179.377 176.870 0.081 0.000 1.083 77 L CA 1.704 56.614 54.840 0.117 0.000 0.752 77 L CB -0.303 41.863 42.059 0.179 0.000 0.899 77 L HN 0.268 nan 8.230 nan 0.000 0.433 78 I N -4.834 115.782 120.570 0.076 0.000 4.439 78 I HA 0.361 4.531 4.170 0.000 0.000 0.331 78 I C 0.959 177.105 176.117 0.048 0.000 1.345 78 I CA -0.534 60.803 61.300 0.063 0.000 1.193 78 I CB 0.082 38.123 38.000 0.069 0.000 1.221 78 I HN -0.120 nan 8.210 nan 0.000 0.429 79 A N 2.192 125.035 122.820 0.040 0.000 2.553 79 A HA 0.394 4.714 4.320 0.000 0.000 0.258 79 A C 1.629 179.225 177.584 0.021 0.000 1.069 79 A CA 0.869 52.919 52.037 0.020 0.000 0.767 79 A CB -1.087 17.923 19.000 0.017 0.000 0.997 79 A HN 1.302 nan 8.150 nan 0.000 0.512 80 G N 2.108 110.916 108.800 0.013 0.000 2.168 80 G HA2 -0.238 3.722 3.960 0.000 0.000 0.263 80 G HA3 -0.238 3.722 3.960 0.000 0.000 0.263 80 G C 0.311 175.230 174.900 0.032 0.000 0.977 80 G CA 0.807 45.917 45.100 0.017 0.000 0.659 80 G HN 0.784 nan 8.290 nan 0.000 0.533 81 K N 0.746 121.173 120.400 0.045 0.000 2.090 81 K HA 0.535 4.855 4.320 0.000 0.000 0.249 81 K C 0.639 177.294 176.600 0.092 0.000 0.995 81 K CA 0.165 56.490 56.287 0.063 0.000 0.914 81 K CB 0.978 33.517 32.500 0.065 0.000 1.057 81 K HN 0.343 nan 8.250 nan 0.000 0.462 82 T N -1.548 113.079 114.554 0.121 0.000 2.806 82 T HA 0.413 4.763 4.350 0.000 0.000 0.290 82 T C 0.046 174.928 174.700 0.304 0.000 0.966 82 T CA -0.802 61.424 62.100 0.210 0.000 1.060 82 T CB 0.769 69.734 68.868 0.162 0.000 0.927 82 T HN 0.146 nan 8.240 nan 0.000 0.485 83 V N 2.697 122.777 119.914 0.277 0.000 2.588 83 V HA 0.585 4.705 4.120 0.000 0.000 0.304 83 V C -0.308 175.683 176.094 -0.173 0.000 1.042 83 V CA -0.955 61.398 62.300 0.089 0.000 0.877 83 V CB 1.805 33.664 31.823 0.060 0.000 0.996 83 V HN 1.241 nan 8.190 nan 0.000 0.425 84 C N 4.835 123.873 119.300 -0.436 0.000 2.364 84 C HA 0.599 5.059 4.460 0.000 0.000 0.324 84 C C -0.360 174.430 174.990 -0.332 0.000 1.234 84 C CA -0.389 58.207 59.018 -0.704 0.000 1.417 84 C CB 0.628 27.471 27.740 -1.496 0.000 2.101 84 C HN 1.006 nan 8.230 nan 0.000 0.466 85 E N 4.834 124.910 120.200 -0.205 0.000 2.134 85 E HA 0.441 4.791 4.350 0.000 0.000 0.278 85 E C -1.027 175.551 176.600 -0.036 0.000 0.959 85 E CA -0.312 56.033 56.400 -0.092 0.000 0.783 85 E CB 1.124 30.803 29.700 -0.034 0.000 1.095 85 E HN 0.736 nan 8.360 nan 0.000 0.399 86 L N 2.466 123.676 121.223 -0.022 0.000 2.312 86 L HA 0.333 4.673 4.340 0.000 0.000 0.281 86 L C 0.980 177.966 176.870 0.194 0.000 1.070 86 L CA -0.238 54.650 54.840 0.080 0.000 0.805 86 L CB 1.239 43.214 42.059 -0.139 0.000 1.174 86 L HN 0.879 nan 8.230 nan 0.000 0.434 87 G N 2.778 111.837 108.800 0.431 0.000 2.372 87 G HA2 -0.280 3.680 3.960 0.000 0.000 0.290 87 G HA3 -0.280 3.680 3.960 0.000 0.000 0.290 87 G C 0.960 175.973 174.900 0.189 0.000 0.965 87 G CA 0.355 45.683 45.100 0.381 0.000 1.263 87 G HN 0.966 nan 8.290 nan 0.000 0.498 88 A N -0.025 122.874 122.820 0.131 0.000 2.178 88 A HA 0.408 4.728 4.320 0.000 0.000 0.218 88 A C 2.913 180.529 177.584 0.055 0.000 1.157 88 A CA 1.839 53.919 52.037 0.071 0.000 0.689 88 A CB -0.550 18.479 19.000 0.049 0.000 0.787 88 A HN 2.720 nan 8.150 nan 0.000 0.465 89 G N -0.826 108.014 108.800 0.067 0.000 2.660 89 G HA2 -0.193 3.767 3.960 0.000 0.000 0.321 89 G HA3 -0.193 3.767 3.960 0.000 0.000 0.321 89 G C 1.466 176.383 174.900 0.028 0.000 1.246 89 G CA 1.670 46.797 45.100 0.045 0.000 1.000 89 G HN 1.526 nan 8.290 nan 0.000 0.550 90 A N -0.426 122.404 122.820 0.017 0.000 2.066 90 A HA 0.462 4.782 4.320 0.000 0.000 0.218 90 A C 2.763 180.350 177.584 0.005 0.000 1.157 90 A CA 2.559 54.603 52.037 0.011 0.000 0.670 90 A CB -0.644 18.360 19.000 0.007 0.000 0.804 90 A HN 2.939 nan 8.150 nan 0.000 0.453 91 G N -2.188 106.610 108.800 -0.003 0.000 2.154 91 G HA2 -0.179 3.781 3.960 0.000 0.000 0.186 91 G HA3 -0.179 3.781 3.960 0.000 0.000 0.186 91 G C 0.669 175.545 174.900 -0.039 0.000 1.000 91 G CA 0.486 45.581 45.100 -0.009 0.000 0.664 91 G HN 0.653 nan 8.290 nan 0.000 0.513 92 L N 1.227 122.408 121.223 -0.070 0.000 1.971 92 L HA -0.030 4.310 4.340 0.000 0.000 0.215 92 L C 2.959 179.757 176.870 -0.119 0.000 1.072 92 L CA 3.119 57.877 54.840 -0.138 0.000 0.758 92 L CB -0.744 41.188 42.059 -0.212 0.000 0.889 92 L HN 0.391 nan 8.230 nan 0.000 0.433 93 V N -1.292 118.569 119.914 -0.087 0.000 2.407 93 V HA -0.256 3.864 4.120 0.000 0.000 0.248 93 V C 2.515 178.610 176.094 0.001 0.000 1.055 93 V CA 1.819 64.091 62.300 -0.046 0.000 1.049 93 V CB -1.156 30.657 31.823 -0.016 0.000 0.662 93 V HN 0.485 nan 8.190 nan 0.000 0.455 94 S N 0.142 115.846 115.700 0.007 0.000 2.368 94 S HA -0.080 4.390 4.470 0.000 0.000 0.225 94 S C 1.907 176.554 174.600 0.078 0.000 1.030 94 S CA 1.661 59.883 58.200 0.037 0.000 0.999 94 S CB -0.362 62.850 63.200 0.020 0.000 0.844 94 S HN 0.528 nan 8.310 nan 0.000 0.459 95 I N 1.085 121.680 120.570 0.043 0.000 2.179 95 I HA -0.164 4.006 4.170 0.000 0.000 0.242 95 I C 2.213 178.419 176.117 0.147 0.000 1.088 95 I CA 0.944 62.291 61.300 0.078 0.000 1.357 95 I CB -0.529 37.456 38.000 -0.026 0.000 1.051 95 I HN 0.137 nan 8.210 nan 0.000 0.409 96 V N 1.071 121.031 119.914 0.075 0.000 2.287 96 V HA -0.333 3.787 4.120 0.000 0.000 0.248 96 V C 2.763 178.925 176.094 0.114 0.000 1.053 96 V CA 2.040 64.397 62.300 0.095 0.000 1.027 96 V CB -1.159 30.698 31.823 0.056 0.000 0.646 96 V HN 0.519 nan 8.190 nan 0.000 0.447 97 A N -0.206 122.678 122.820 0.107 0.000 1.903 97 A HA -0.317 4.003 4.320 0.000 0.000 0.219 97 A C 2.122 179.785 177.584 0.131 0.000 1.191 97 A CA 2.476 54.578 52.037 0.107 0.000 0.638 97 A CB -0.848 18.209 19.000 0.096 0.000 0.823 97 A HN 0.554 nan 8.150 nan 0.000 0.451 98 F N 0.551 120.524 119.950 0.038 0.000 2.046 98 F HA -0.183 4.344 4.527 0.000 0.000 0.297 98 F C 1.890 177.719 175.800 0.047 0.000 1.123 98 F CA 2.106 60.132 58.000 0.044 0.000 1.199 98 F CB -0.532 38.496 39.000 0.047 0.000 0.972 98 F HN 0.135 nan 8.300 nan 0.000 0.474 99 L N 0.162 121.441 121.223 0.094 0.000 2.351 99 L HA -0.207 4.133 4.340 0.000 0.000 0.220 99 L C 2.400 179.225 176.870 -0.074 0.000 1.127 99 L CA 0.997 55.829 54.840 -0.014 0.000 0.786 99 L CB -1.014 41.122 42.059 0.129 0.000 0.914 99 L HN 0.338 nan 8.230 nan 0.000 0.443 100 A N -0.526 122.268 122.820 -0.043 0.000 2.251 100 A HA 0.369 4.689 4.320 0.000 0.000 0.209 100 A C 1.606 179.151 177.584 -0.066 0.000 1.187 100 A CA 0.610 52.632 52.037 -0.026 0.000 0.823 100 A CB -0.239 18.778 19.000 0.028 0.000 0.846 100 A HN 0.468 nan 8.150 nan 0.000 0.486 101 G N -1.257 107.452 108.800 -0.152 0.000 2.203 101 G HA2 0.169 4.129 3.960 0.000 0.000 0.231 101 G HA3 0.169 4.129 3.960 0.000 0.000 0.231 101 G C 0.307 175.158 174.900 -0.082 0.000 1.058 101 G CA 0.201 45.207 45.100 -0.157 0.000 0.781 101 G HN 1.482 nan 8.290 nan 0.000 0.496 102 A N 0.199 122.987 122.820 -0.052 0.000 2.425 102 A HA 0.529 4.849 4.320 0.000 0.000 0.242 102 A C 1.498 179.095 177.584 0.022 0.000 1.077 102 A CA 0.795 52.843 52.037 0.018 0.000 0.781 102 A CB 0.344 19.386 19.000 0.070 0.000 1.020 102 A HN 0.844 nan 8.150 nan 0.000 0.494 103 D N -0.384 120.046 120.400 0.049 0.000 2.333 103 D HA 0.057 4.697 4.640 0.000 0.000 0.208 103 D C 0.287 176.644 176.300 0.096 0.000 0.984 103 D CA 0.602 54.634 54.000 0.054 0.000 0.873 103 D CB 0.279 41.102 40.800 0.039 0.000 0.935 103 D HN 0.413 nan 8.370 nan 0.000 0.521 104 Q N 0.124 120.001 119.800 0.127 0.000 2.327 104 Q HA 0.415 4.755 4.340 0.000 0.000 0.265 104 Q C -2.143 173.970 176.000 0.189 0.000 0.993 104 Q CA -0.626 55.276 55.803 0.166 0.000 0.885 104 Q CB 2.324 31.158 28.738 0.160 0.000 1.379 104 Q HN -0.089 nan 8.270 nan 0.000 0.408 105 V N 3.861 123.885 119.914 0.184 0.000 2.384 105 V HA 0.612 4.732 4.120 0.000 0.000 0.287 105 V C -0.660 175.490 176.094 0.095 0.000 1.020 105 V CA -0.738 61.643 62.300 0.134 0.000 0.850 105 V CB 1.846 33.759 31.823 0.150 0.000 0.987 105 V HN 0.635 nan 8.190 nan 0.000 0.436 106 V N 4.757 124.688 119.914 0.029 0.000 2.293 106 V HA 0.620 4.740 4.120 0.000 0.000 0.275 106 V C 0.542 176.590 176.094 -0.077 0.000 1.021 106 V CA -0.519 61.777 62.300 -0.006 0.000 0.815 106 V CB 1.314 33.143 31.823 0.010 0.000 1.025 106 V HN 0.948 nan 8.190 nan 0.000 0.448 107 A N 4.119 126.927 122.820 -0.020 0.000 2.328 107 A HA 0.786 5.106 4.320 0.000 0.000 0.284 107 A C 0.481 178.075 177.584 0.016 0.000 1.160 107 A CA -0.126 51.904 52.037 -0.010 0.000 0.818 107 A CB 0.594 19.599 19.000 0.007 0.000 1.087 107 A HN 0.874 nan 8.150 nan 0.000 0.504 108 T N -0.388 114.191 114.554 0.043 0.000 2.907 108 T HA 0.757 5.107 4.350 0.000 0.000 0.292 108 T C -0.963 173.830 174.700 0.155 0.000 1.043 108 T CA -0.636 61.528 62.100 0.106 0.000 1.003 108 T CB 2.143 71.106 68.868 0.159 0.000 1.084 108 T HN 0.586 nan 8.240 nan 0.000 0.483 109 D N -0.645 119.843 120.400 0.146 0.000 2.759 109 D HA 0.253 4.893 4.640 0.000 0.000 0.321 109 D C -1.475 174.882 176.300 0.095 0.000 1.267 109 D CA -0.624 53.465 54.000 0.148 0.000 0.933 109 D CB 1.846 42.708 40.800 0.104 0.000 1.431 109 D HN 0.648 nan 8.370 nan 0.000 0.504 110 Y N 1.603 121.855 120.300 -0.080 0.000 2.497 110 Y HA 0.187 4.737 4.550 0.000 0.000 0.334 110 Y C -1.552 174.298 175.900 -0.084 0.000 1.199 110 Y CA -0.778 57.233 58.100 -0.149 0.000 1.425 110 Y CB 0.732 39.047 38.460 -0.243 0.000 1.291 110 Y HN -0.028 nan 8.280 nan 0.000 0.562 111 P HA -0.025 nan 4.420 nan 0.000 0.258 111 P C -1.209 176.029 177.300 -0.103 0.000 1.563 111 P CA 0.613 63.535 63.100 -0.297 0.000 1.241 111 P CB 0.005 31.472 31.700 -0.388 0.000 1.811 112 D N 4.046 124.458 120.400 0.020 0.000 2.575 112 D HA 0.203 4.843 4.640 0.000 0.000 0.250 112 D C -1.996 174.318 176.300 0.024 0.000 1.279 112 D CA -2.303 51.733 54.000 0.060 0.000 0.925 112 D CB 2.204 43.072 40.800 0.113 0.000 1.261 112 D HN -0.123 nan 8.370 nan 0.000 0.567 113 P HA -0.182 nan 4.420 nan 0.000 0.216 113 P C 1.058 178.362 177.300 0.007 0.000 1.157 113 P CA 1.334 64.436 63.100 0.005 0.000 0.880 113 P CB 0.505 32.206 31.700 0.002 0.000 0.791 114 E N -0.713 119.491 120.200 0.007 0.000 2.049 114 E HA -0.205 4.145 4.350 0.000 0.000 0.198 114 E C 2.024 178.629 176.600 0.008 0.000 1.007 114 E CA 1.556 57.958 56.400 0.005 0.000 0.809 114 E CB -0.597 29.102 29.700 -0.000 0.000 0.749 114 E HN 0.367 nan 8.360 nan 0.000 0.450 115 I N -1.619 118.959 120.570 0.013 0.000 2.333 115 I HA -0.151 4.019 4.170 0.000 0.000 0.246 115 I C 2.145 178.275 176.117 0.020 0.000 1.106 115 I CA 0.960 62.269 61.300 0.016 0.000 1.411 115 I CB -0.273 37.739 38.000 0.019 0.000 1.082 115 I HN 0.017 nan 8.210 nan 0.000 0.420 116 L N 1.336 122.571 121.223 0.021 0.000 2.017 116 L HA -0.167 4.173 4.340 0.000 0.000 0.208 116 L C 2.556 179.435 176.870 0.014 0.000 1.073 116 L CA 1.470 56.321 54.840 0.019 0.000 0.745 116 L CB -0.991 41.076 42.059 0.014 0.000 0.894 116 L HN 0.349 nan 8.230 nan 0.000 0.432 117 N N -0.045 118.661 118.700 0.010 0.000 2.069 117 N HA -0.185 4.555 4.740 0.000 0.000 0.191 117 N C 2.090 177.606 175.510 0.010 0.000 1.031 117 N CA 1.923 54.978 53.050 0.008 0.000 0.852 117 N CB -0.349 38.141 38.487 0.005 0.000 1.018 117 N HN 0.399 nan 8.380 nan 0.000 0.423 118 S N 0.355 116.062 115.700 0.012 0.000 2.414 118 S HA -0.006 4.464 4.470 0.000 0.000 0.227 118 S C 2.003 176.615 174.600 0.021 0.000 1.022 118 S CA 0.218 58.427 58.200 0.016 0.000 0.958 118 S CB -0.518 62.691 63.200 0.016 0.000 0.797 118 S HN 0.168 nan 8.310 nan 0.000 0.493 119 L N 2.470 123.705 121.223 0.020 0.000 1.997 119 L HA -0.123 4.218 4.340 0.000 0.000 0.216 119 L C 2.569 179.449 176.870 0.017 0.000 1.074 119 L CA 2.606 57.459 54.840 0.021 0.000 0.763 119 L CB -1.194 40.879 42.059 0.024 0.000 0.890 119 L HN 0.576 nan 8.230 nan 0.000 0.434 120 E N -1.541 118.666 120.200 0.012 0.000 2.072 120 E HA -0.208 4.142 4.350 0.000 0.000 0.191 120 E C 2.309 178.911 176.600 0.003 0.000 0.985 120 E CA 1.197 57.599 56.400 0.003 0.000 0.801 120 E CB -0.282 29.419 29.700 0.001 0.000 0.750 120 E HN 0.540 nan 8.360 nan 0.000 0.452 121 S N 0.081 115.787 115.700 0.009 0.000 2.370 121 S HA -0.190 4.280 4.470 0.000 0.000 0.226 121 S C 1.773 176.390 174.600 0.027 0.000 1.033 121 S CA 1.667 59.873 58.200 0.010 0.000 1.011 121 S CB -0.441 62.766 63.200 0.011 0.000 0.852 121 S HN 0.343 nan 8.310 nan 0.000 0.457 122 N N 1.265 119.995 118.700 0.051 0.000 2.142 122 N HA 0.064 4.804 4.740 0.000 0.000 0.186 122 N C 1.787 177.389 175.510 0.153 0.000 1.023 122 N CA 1.391 54.508 53.050 0.111 0.000 0.852 122 N CB -0.537 37.999 38.487 0.082 0.000 0.998 122 N HN 0.462 nan 8.380 nan 0.000 0.424 123 I N 0.743 121.350 120.570 0.062 0.000 2.252 123 I HA -0.192 3.979 4.170 0.000 0.000 0.245 123 I C 2.616 178.721 176.117 -0.020 0.000 1.102 123 I CA 0.753 62.064 61.300 0.018 0.000 1.385 123 I CB -0.095 37.888 38.000 -0.029 0.000 1.064 123 I HN 0.111 nan 8.210 nan 0.000 0.414 124 R N 1.081 121.563 120.500 -0.029 0.000 2.075 124 R HA -0.167 4.173 4.340 0.000 0.000 0.232 124 R C 1.888 178.148 176.300 -0.067 0.000 1.126 124 R CA 1.322 57.385 56.100 -0.062 0.000 0.963 124 R CB -0.107 30.165 30.300 -0.046 0.000 0.858 124 R HN 0.341 nan 8.270 nan 0.000 0.435 125 E N -0.537 119.626 120.200 -0.062 0.000 2.510 125 E HA -0.156 4.194 4.350 0.000 0.000 0.202 125 E C -0.201 176.133 176.600 -0.443 0.000 1.072 125 E CA 0.753 57.029 56.400 -0.207 0.000 0.883 125 E CB 0.080 29.647 29.700 -0.222 0.000 0.818 125 E HN 0.529 nan 8.360 nan 0.000 0.548 126 H N -1.719 117.333 119.070 -0.030 0.000 2.767 126 H HA 0.217 4.774 4.556 0.000 0.000 0.235 126 H C -1.110 174.197 175.328 -0.035 0.000 1.256 126 H CA -0.137 55.911 56.048 0.001 0.000 0.957 126 H CB 1.024 30.805 29.762 0.031 0.000 2.117 126 H HN -0.160 nan 8.280 nan 0.000 0.602 127 T N 0.737 115.271 114.554 -0.033 0.000 3.187 127 T HA 0.697 5.047 4.350 0.000 0.000 0.328 127 T C -0.302 174.380 174.700 -0.030 0.000 0.951 127 T CA -0.594 61.415 62.100 -0.152 0.000 1.049 127 T CB 1.119 69.706 68.868 -0.468 0.000 1.015 127 T HN 0.396 nan 8.240 nan 0.000 0.461 140 S N 2.054 117.830 115.700 0.126 0.000 2.579 140 S HA 0.630 5.100 4.470 0.000 0.000 0.275 140 S C -1.885 172.726 174.600 0.019 0.000 1.345 140 S CA -0.840 57.369 58.200 0.016 0.000 1.031 140 S CB 0.083 63.243 63.200 -0.068 0.000 0.892 140 S HN 0.574 nan 8.310 nan 0.000 0.529 141 P HA 0.217 nan 4.420 nan 0.000 0.270 141 P C -0.819 176.480 177.300 -0.001 0.000 1.223 141 P CA -0.347 62.758 63.100 0.008 0.000 0.785 141 P CB 0.466 32.140 31.700 -0.043 0.000 0.923 142 K N 0.676 121.096 120.400 0.032 0.000 2.207 142 K HA 0.502 4.822 4.320 0.000 0.000 0.255 142 K C -0.825 175.790 176.600 0.024 0.000 0.941 142 K CA -1.050 55.255 56.287 0.029 0.000 0.825 142 K CB 1.930 34.462 32.500 0.053 0.000 1.119 142 K HN 0.175 nan 8.250 nan 0.000 0.430 143 V N 3.116 123.041 119.914 0.019 0.000 2.384 143 V HA 0.323 4.443 4.120 0.000 0.000 0.287 143 V C -0.457 175.656 176.094 0.031 0.000 1.020 143 V CA -0.773 61.540 62.300 0.022 0.000 0.850 143 V CB 1.576 33.408 31.823 0.015 0.000 0.987 143 V HN 0.450 nan 8.190 nan 0.000 0.436 144 V N 7.630 127.569 119.914 0.043 0.000 2.709 144 V HA 0.539 4.660 4.120 0.000 0.000 0.308 144 V C -2.315 173.823 176.094 0.072 0.000 1.062 144 V CA -1.850 60.482 62.300 0.054 0.000 0.901 144 V CB 3.198 35.059 31.823 0.063 0.000 1.003 144 V HN 0.722 nan 8.190 nan 0.000 0.425 145 P HA 0.295 nan 4.420 nan 0.000 0.275 145 P C -1.717 175.664 177.300 0.134 0.000 1.228 145 P CA -0.153 62.971 63.100 0.040 0.000 0.786 145 P CB 0.771 32.450 31.700 -0.035 0.000 0.927 146 Y N 1.251 121.528 120.300 -0.038 0.000 2.333 146 Y HA 0.309 4.859 4.550 0.000 0.000 0.319 146 Y C -0.896 175.016 175.900 0.019 0.000 1.200 146 Y CA -0.958 57.150 58.100 0.014 0.000 1.084 146 Y CB 1.546 40.062 38.460 0.094 0.000 1.268 146 Y HN 0.352 nan 8.280 nan 0.000 0.422 147 R N 5.565 125.661 120.500 -0.674 0.000 2.297 147 R HA 0.280 4.620 4.340 0.000 0.000 0.308 147 R C -0.997 174.860 176.300 -0.738 0.000 1.029 147 R CA -0.429 55.331 56.100 -0.566 0.000 0.929 147 R CB 0.503 30.576 30.300 -0.378 0.000 1.046 147 R HN 0.641 nan 8.270 nan 0.000 0.461 148 W N 4.135 125.168 121.300 -0.444 0.000 2.295 148 W HA 0.165 4.825 4.660 0.000 0.000 0.335 148 W C 1.278 177.702 176.519 -0.158 0.000 1.351 148 W CA 0.901 58.095 57.345 -0.253 0.000 1.273 148 W CB -0.347 29.099 29.460 -0.022 0.000 1.214 148 W HN 1.003 nan 8.180 nan 0.000 0.563 149 G N 1.677 110.584 108.800 0.178 0.000 2.258 149 G HA2 -0.271 3.689 3.960 0.000 0.000 0.233 149 G HA3 -0.271 3.689 3.960 0.000 0.000 0.233 149 G C 0.060 175.039 174.900 0.131 0.000 1.006 149 G CA -0.062 45.134 45.100 0.160 0.000 0.620 149 G HN 0.433 nan 8.290 nan 0.000 0.511 150 D N 1.503 121.931 120.400 0.046 0.000 2.414 150 D HA 0.471 5.111 4.640 0.000 0.000 0.242 150 D C 1.140 177.605 176.300 0.275 0.000 1.129 150 D CA 0.774 54.834 54.000 0.101 0.000 0.885 150 D CB 1.312 42.108 40.800 -0.007 0.000 1.198 150 D HN 0.609 nan 8.370 nan 0.000 0.437 151 S N 2.324 118.139 115.700 0.191 0.000 2.546 151 S HA 0.098 4.568 4.470 0.000 0.000 0.290 151 S C -1.920 172.816 174.600 0.226 0.000 1.290 151 S CA -0.924 57.386 58.200 0.183 0.000 1.069 151 S CB 0.922 64.191 63.200 0.116 0.000 0.846 151 S HN 0.204 nan 8.310 nan 0.000 0.495 152 P HA 0.235 nan 4.420 nan 0.000 0.255 152 P C 0.047 177.402 177.300 0.092 0.000 1.357 152 P CA -0.049 63.129 63.100 0.129 0.000 0.839 152 P CB -0.040 31.669 31.700 0.014 0.000 1.356 153 D N 0.315 120.770 120.400 0.092 0.000 2.133 153 D HA -0.209 4.431 4.640 0.000 0.000 0.192 153 D C 2.115 178.450 176.300 0.058 0.000 1.001 153 D CA 2.232 56.269 54.000 0.062 0.000 0.844 153 D CB -0.542 40.291 40.800 0.056 0.000 0.944 153 D HN 0.226 nan 8.370 nan 0.000 0.447 154 S N -0.110 115.633 115.700 0.072 0.000 2.383 154 S HA -0.109 4.361 4.470 0.000 0.000 0.227 154 S C 2.043 176.683 174.600 0.066 0.000 1.026 154 S CA 0.458 58.696 58.200 0.063 0.000 0.981 154 S CB -0.591 62.648 63.200 0.066 0.000 0.818 154 S HN 0.343 nan 8.310 nan 0.000 0.472 155 L N 0.919 122.190 121.223 0.080 0.000 2.093 155 L HA -0.077 4.263 4.340 0.000 0.000 0.208 155 L C 2.687 179.601 176.870 0.072 0.000 1.085 155 L CA 1.511 56.394 54.840 0.072 0.000 0.755 155 L CB -0.365 41.709 42.059 0.025 0.000 0.904 155 L HN 0.353 nan 8.230 nan 0.000 0.435 156 Q N -0.930 118.902 119.800 0.053 0.000 2.230 156 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 156 Q C 2.184 178.195 176.000 0.018 0.000 0.963 156 Q CA 0.811 56.629 55.803 0.025 0.000 0.866 156 Q CB -0.090 28.651 28.738 0.006 0.000 0.931 156 Q HN 0.413 nan 8.270 nan 0.000 0.452 157 R N 0.091 120.608 120.500 0.028 0.000 2.075 157 R HA -0.089 4.251 4.340 0.000 0.000 0.232 157 R C 1.832 178.148 176.300 0.027 0.000 1.126 157 R CA 1.246 57.360 56.100 0.024 0.000 0.963 157 R CB -0.246 30.070 30.300 0.026 0.000 0.858 157 R HN 0.297 nan 8.270 nan 0.000 0.435 158 C N -0.319 119.004 119.300 0.038 0.000 2.464 158 C HA 0.020 4.480 4.460 0.000 0.000 0.278 158 C C 2.458 177.476 174.990 0.046 0.000 1.375 158 C CA 1.402 60.444 59.018 0.041 0.000 1.761 158 C CB -0.385 27.384 27.740 0.049 0.000 1.944 158 C HN 0.720 nan 8.230 nan 0.000 0.509 159 T N -4.661 109.926 114.554 0.055 0.000 2.964 159 T HA 0.376 4.726 4.350 0.000 0.000 0.249 159 T C 1.560 176.279 174.700 0.032 0.000 1.000 159 T CA 1.274 63.414 62.100 0.068 0.000 0.992 159 T CB 0.276 69.224 68.868 0.133 0.000 1.087 159 T HN 0.680 nan 8.240 nan 0.000 0.489 160 G N 1.522 110.327 108.800 0.008 0.000 2.217 160 G HA2 -0.190 3.770 3.960 0.000 0.000 0.246 160 G HA3 -0.190 3.770 3.960 0.000 0.000 0.246 160 G C -0.113 174.747 174.900 -0.068 0.000 0.990 160 G CA 0.097 45.185 45.100 -0.020 0.000 0.627 160 G HN 0.626 nan 8.290 nan 0.000 0.522 161 L N 0.914 122.068 121.223 -0.115 0.000 2.292 161 L HA 0.445 4.785 4.340 0.000 0.000 0.284 161 L C 1.651 178.353 176.870 -0.279 0.000 1.065 161 L CA -1.008 53.663 54.840 -0.283 0.000 0.806 161 L CB 1.377 43.089 42.059 -0.578 0.000 1.175 161 L HN -0.021 nan 8.230 nan 0.000 0.431 162 Q N 2.397 122.048 119.800 -0.248 0.000 2.008 162 Q HA 0.136 4.477 4.340 0.000 0.000 0.196 162 Q C 0.494 176.370 176.000 -0.208 0.000 0.973 162 Q CA 1.371 57.075 55.803 -0.165 0.000 0.826 162 Q CB 0.194 28.869 28.738 -0.104 0.000 0.894 162 Q HN 0.564 nan 8.270 nan 0.000 0.439 163 R N -1.470 118.849 120.500 -0.302 0.000 2.950 163 R HA 0.610 4.950 4.340 0.000 0.000 0.253 163 R C -1.010 175.008 176.300 -0.470 0.000 1.168 163 R CA -0.637 55.336 56.100 -0.211 0.000 1.014 163 R CB 1.307 31.597 30.300 -0.016 0.000 1.228 163 R HN -0.058 nan 8.270 nan 0.000 0.487 164 F N 0.102 120.074 119.950 0.035 0.000 2.578 164 F HA 0.267 4.794 4.527 -0.000 0.000 0.311 164 F C 1.160 176.983 175.800 0.039 0.000 1.094 164 F CA -0.662 57.353 58.000 0.027 0.000 0.923 164 F CB 2.297 41.304 39.000 0.011 0.000 1.230 164 F HN 0.418 nan 8.300 nan 0.000 0.450 165 Q N 0.553 120.474 119.800 0.202 0.000 2.046 165 Q HA 0.028 4.368 4.340 0.000 0.000 0.200 165 Q C -0.213 175.854 176.000 0.112 0.000 0.975 165 Q CA 0.995 56.875 55.803 0.128 0.000 0.836 165 Q CB 0.196 28.987 28.738 0.089 0.000 0.896 165 Q HN 0.356 nan 8.270 nan 0.000 0.428 166 V N 0.864 120.848 119.914 0.118 0.000 2.555 166 V HA 0.369 4.489 4.120 0.000 0.000 0.302 166 V C -0.568 175.543 176.094 0.029 0.000 1.038 166 V CA -0.749 61.581 62.300 0.050 0.000 0.887 166 V CB 2.064 33.906 31.823 0.033 0.000 0.991 166 V HN -0.120 nan 8.190 nan 0.000 0.434 167 V N 5.809 125.710 119.914 -0.023 0.000 2.483 167 V HA 0.498 4.618 4.120 0.000 0.000 0.297 167 V C -0.463 175.587 176.094 -0.073 0.000 1.027 167 V CA -0.457 61.799 62.300 -0.073 0.000 0.855 167 V CB 1.801 33.588 31.823 -0.060 0.000 0.995 167 V HN 0.657 nan 8.190 nan 0.000 0.424 168 L N 6.107 127.284 121.223 -0.078 0.000 2.296 168 L HA 0.596 4.937 4.340 0.000 0.000 0.286 168 L C -0.581 176.262 176.870 -0.045 0.000 1.023 168 L CA -0.432 54.385 54.840 -0.039 0.000 0.812 168 L CB 1.372 43.422 42.059 -0.015 0.000 1.223 168 L HN 0.480 nan 8.230 nan 0.000 0.421 169 L N 3.919 125.129 121.223 -0.021 0.000 2.495 169 L HA 0.522 4.862 4.340 0.000 0.000 0.248 169 L C 0.184 177.065 176.870 0.018 0.000 1.229 169 L CA -0.450 54.358 54.840 -0.052 0.000 0.942 169 L CB 1.127 43.106 42.059 -0.133 0.000 1.242 169 L HN 0.619 nan 8.230 nan 0.000 0.484 170 A N 0.944 123.787 122.820 0.038 0.000 2.404 170 A HA 0.282 4.602 4.320 0.000 0.000 0.273 170 A C 0.696 178.325 177.584 0.075 0.000 1.144 170 A CA -0.005 52.075 52.037 0.073 0.000 0.806 170 A CB 0.041 19.075 19.000 0.056 0.000 1.080 170 A HN 0.776 nan 8.150 nan 0.000 0.509 171 D N 0.990 121.456 120.400 0.111 0.000 2.811 171 D HA -0.151 4.489 4.640 0.000 0.000 0.231 171 D C 0.402 176.760 176.300 0.097 0.000 1.157 171 D CA 1.138 55.210 54.000 0.120 0.000 0.716 171 D CB -0.929 39.934 40.800 0.105 0.000 1.077 171 D HN 0.654 nan 8.370 nan 0.000 0.428 172 L N -0.416 120.823 121.223 0.028 0.000 2.629 172 L HA 0.139 4.480 4.340 0.000 0.000 0.230 172 L C 2.148 179.016 176.870 -0.004 0.000 1.151 172 L CA -0.079 54.780 54.840 0.031 0.000 0.924 172 L CB 0.069 42.009 42.059 -0.199 0.000 1.137 172 L HN 0.080 nan 8.230 nan 0.000 0.457 173 L N -1.608 119.602 121.223 -0.021 0.000 2.554 173 L HA 0.091 4.431 4.340 0.000 0.000 0.225 173 L C 2.265 179.258 176.870 0.204 0.000 1.104 173 L CA 0.101 54.921 54.840 -0.034 0.000 0.866 173 L CB 0.056 41.920 42.059 -0.326 0.000 1.047 173 L HN 0.174 nan 8.230 nan 0.000 0.468 174 S N 0.307 116.110 115.700 0.171 0.000 2.370 174 S HA -0.162 4.308 4.470 0.000 0.000 0.226 174 S C 0.710 175.418 174.600 0.181 0.000 1.033 174 S CA 1.196 59.494 58.200 0.163 0.000 1.011 174 S CB -0.208 63.073 63.200 0.134 0.000 0.852 174 S HN 0.258 nan 8.310 nan 0.000 0.457 175 F N 2.156 122.127 119.950 0.034 0.000 2.375 175 F HA 0.242 4.769 4.527 0.000 0.000 0.362 175 F C 1.176 176.888 175.800 -0.148 0.000 1.129 175 F CA -0.655 57.323 58.000 -0.037 0.000 1.154 175 F CB 0.522 39.504 39.000 -0.030 0.000 1.205 175 F HN 0.052 nan 8.300 nan 0.000 0.513 176 H N 1.895 120.488 119.070 -0.795 0.000 2.387 176 H HA -0.116 4.440 4.556 0.000 0.000 0.299 176 H C 1.796 176.703 175.328 -0.700 0.000 1.090 176 H CA 1.375 56.785 56.048 -1.064 0.000 1.332 176 H CB 0.136 29.502 29.762 -0.659 0.000 1.386 176 H HN 0.584 nan 8.280 nan 0.000 0.516 177 Q N -0.328 119.162 119.800 -0.518 0.000 2.561 177 Q HA 0.054 4.395 4.340 0.000 0.000 0.217 177 Q C 1.407 177.423 176.000 0.026 0.000 0.980 177 Q CA 0.826 56.493 55.803 -0.227 0.000 0.927 177 Q CB 0.140 28.742 28.738 -0.227 0.000 0.980 177 Q HN 0.467 nan 8.270 nan 0.000 0.525 178 A N -1.761 121.113 122.820 0.091 0.000 2.431 178 A HA 0.069 4.389 4.320 0.000 0.000 0.239 178 A C 1.210 178.968 177.584 0.290 0.000 1.230 178 A CA -0.195 52.016 52.037 0.289 0.000 0.928 178 A CB -0.177 19.122 19.000 0.499 0.000 1.006 178 A HN 0.368 nan 8.150 nan 0.000 0.520 179 H N -0.090 119.034 119.070 0.089 0.000 2.387 179 H HA -0.160 4.396 4.556 0.000 0.000 0.299 179 H C 1.927 177.351 175.328 0.159 0.000 1.090 179 H CA 1.175 57.277 56.048 0.090 0.000 1.332 179 H CB 0.265 30.055 29.762 0.045 0.000 1.386 179 H HN 0.633 nan 8.280 nan 0.000 0.516 180 D N 0.940 121.473 120.400 0.222 0.000 2.078 180 D HA -0.152 4.488 4.640 0.000 0.000 0.193 180 D C 2.356 178.751 176.300 0.158 0.000 0.990 180 D CA 1.244 55.330 54.000 0.143 0.000 0.827 180 D CB -0.043 40.812 40.800 0.092 0.000 0.975 180 D HN 0.356 nan 8.370 nan 0.000 0.451 181 A N 1.036 123.969 122.820 0.188 0.000 1.978 181 A HA -0.122 4.198 4.320 0.000 0.000 0.220 181 A C 2.595 180.305 177.584 0.211 0.000 1.170 181 A CA 0.883 53.049 52.037 0.215 0.000 0.636 181 A CB -0.805 18.355 19.000 0.267 0.000 0.810 181 A HN 0.414 nan 8.150 nan 0.000 0.448 182 L N -1.124 120.194 121.223 0.159 0.000 2.005 182 L HA -0.154 4.186 4.340 0.000 0.000 0.207 182 L C 2.536 179.440 176.870 0.056 0.000 1.072 182 L CA 1.464 56.259 54.840 -0.074 0.000 0.744 182 L CB -0.344 41.530 42.059 -0.308 0.000 0.895 182 L HN 0.530 nan 8.230 nan 0.000 0.433 183 L N 0.051 121.391 121.223 0.196 0.000 1.971 183 L HA -0.279 4.061 4.340 0.000 0.000 0.215 183 L C 2.622 179.521 176.870 0.048 0.000 1.072 183 L CA 1.899 56.802 54.840 0.104 0.000 0.758 183 L CB -0.668 41.397 42.059 0.010 0.000 0.889 183 L HN 0.125 nan 8.230 nan 0.000 0.433 184 R N -0.747 119.802 120.500 0.082 0.000 2.105 184 R HA -0.140 4.200 4.340 0.000 0.000 0.239 184 R C 2.327 178.704 176.300 0.130 0.000 1.135 184 R CA 1.483 57.642 56.100 0.099 0.000 0.967 184 R CB -0.546 29.824 30.300 0.116 0.000 0.861 184 R HN 0.471 nan 8.270 nan 0.000 0.442 185 S N 0.244 116.036 115.700 0.154 0.000 2.359 185 S HA -0.127 4.343 4.470 0.000 0.000 0.224 185 S C 2.086 176.745 174.600 0.099 0.000 1.035 185 S CA 1.447 59.768 58.200 0.201 0.000 1.018 185 S CB -0.155 63.184 63.200 0.232 0.000 0.876 185 S HN 0.098 nan 8.310 nan 0.000 0.448 186 V N 1.715 121.645 119.914 0.027 0.000 2.295 186 V HA -0.111 4.009 4.120 0.000 0.000 0.246 186 V C 1.402 177.477 176.094 -0.032 0.000 1.049 186 V CA 1.268 63.551 62.300 -0.027 0.000 1.024 186 V CB -0.528 31.252 31.823 -0.072 0.000 0.648 186 V HN 0.379 nan 8.190 nan 0.000 0.447 190 L N 2.486 123.865 121.223 0.260 0.000 2.380 190 L HA 0.604 4.944 4.340 0.000 0.000 0.273 190 L C 0.824 177.951 176.870 0.428 0.000 1.138 190 L CA 0.247 55.269 54.840 0.304 0.000 0.832 190 L CB 1.124 43.288 42.059 0.174 0.000 1.124 190 L HN 0.146 nan 8.230 nan 0.000 0.454 191 A N 5.950 128.953 122.820 0.304 0.000 2.546 191 A HA 0.264 4.584 4.320 0.000 0.000 0.243 191 A C -0.047 177.641 177.584 0.173 0.000 1.063 191 A CA -0.237 51.910 52.037 0.183 0.000 0.757 191 A CB -0.511 18.552 19.000 0.104 0.000 0.991 191 A HN 0.751 nan 8.150 nan 0.000 0.503 192 L N 4.941 126.118 121.223 -0.077 0.000 2.453 192 L HA 0.149 4.489 4.340 0.000 0.000 0.272 192 L C -0.889 175.834 176.870 -0.247 0.000 1.182 192 L CA -1.339 53.259 54.840 -0.404 0.000 0.858 192 L CB 0.531 42.355 42.059 -0.392 0.000 1.120 192 L HN 0.595 nan 8.230 nan 0.000 0.474 193 P HA -0.290 nan 4.420 nan 0.000 0.217 193 P C 1.324 178.569 177.300 -0.092 0.000 1.151 193 P CA 1.790 64.826 63.100 -0.108 0.000 0.849 193 P CB 0.099 31.742 31.700 -0.095 0.000 0.787 194 A N 0.421 123.162 122.820 -0.132 0.000 1.903 194 A HA -0.273 4.047 4.320 0.000 0.000 0.219 194 A C 2.212 179.756 177.584 -0.067 0.000 1.191 194 A CA 2.378 54.358 52.037 -0.095 0.000 0.638 194 A CB -1.227 17.707 19.000 -0.110 0.000 0.823 194 A HN 0.221 nan 8.150 nan 0.000 0.451 195 N N -0.804 117.854 118.700 -0.070 0.000 2.245 195 N HA -0.010 4.730 4.740 0.000 0.000 0.185 195 N C -0.056 175.438 175.510 -0.026 0.000 1.036 195 N CA 0.800 53.822 53.050 -0.046 0.000 0.857 195 N CB -0.076 38.381 38.487 -0.050 0.000 1.015 195 N HN 0.435 nan 8.380 nan 0.000 0.436 196 D N 1.161 121.551 120.400 -0.016 0.000 2.461 196 D HA 0.192 4.832 4.640 0.000 0.000 0.240 196 D C -1.826 174.492 176.300 0.030 0.000 1.094 196 D CA -1.781 52.226 54.000 0.012 0.000 0.868 196 D CB 2.270 43.087 40.800 0.028 0.000 1.062 196 D HN 0.015 nan 8.370 nan 0.000 0.530 197 P HA -0.051 nan 4.420 nan 0.000 0.225 197 P C 1.090 178.418 177.300 0.048 0.000 1.156 197 P CA 0.607 63.726 63.100 0.033 0.000 0.787 197 P CB 0.381 32.091 31.700 0.018 0.000 0.802 198 T N -1.422 113.157 114.554 0.042 0.000 3.163 198 T HA 0.429 4.779 4.350 0.000 0.000 0.252 198 T C 0.628 175.353 174.700 0.041 0.000 1.056 198 T CA -0.413 61.709 62.100 0.036 0.000 0.947 198 T CB -0.889 67.996 68.868 0.029 0.000 1.016 198 T HN 0.015 nan 8.240 nan 0.000 0.554 199 A N 0.847 123.710 122.820 0.073 0.000 2.511 199 A HA 0.569 4.889 4.320 0.000 0.000 0.242 199 A C -0.061 177.557 177.584 0.058 0.000 1.069 199 A CA -0.178 51.916 52.037 0.095 0.000 0.763 199 A CB 0.340 19.445 19.000 0.175 0.000 1.001 199 A HN 0.535 nan 8.150 nan 0.000 0.498 200 V N 1.277 121.196 119.914 0.009 0.000 3.048 200 V HA 0.702 4.822 4.120 0.000 0.000 0.303 200 V C -0.464 175.573 176.094 -0.096 0.000 1.214 200 V CA 0.081 62.333 62.300 -0.081 0.000 0.984 200 V CB 2.136 33.864 31.823 -0.158 0.000 1.054 200 V HN 1.699 nan 8.190 nan 0.000 0.430 201 A N 6.529 129.270 122.820 -0.132 0.000 2.287 201 A HA 0.836 5.156 4.320 0.000 0.000 0.317 201 A C -1.015 176.484 177.584 -0.142 0.000 1.220 201 A CA -0.531 51.441 52.037 -0.108 0.000 0.835 201 A CB 0.784 19.738 19.000 -0.077 0.000 1.180 201 A HN 0.860 nan 8.150 nan 0.000 0.500 202 L N 3.596 124.730 121.223 -0.149 0.000 2.255 202 L HA 0.442 4.782 4.340 0.000 0.000 0.289 202 L C -0.790 176.117 176.870 0.062 0.000 1.046 202 L CA -0.680 54.051 54.840 -0.182 0.000 0.816 202 L CB 1.227 43.132 42.059 -0.256 0.000 1.197 202 L HN 0.416 nan 8.230 nan 0.000 0.427 203 V N 2.109 122.155 119.914 0.220 0.000 2.384 203 V HA 0.452 4.572 4.120 0.000 0.000 0.287 203 V C 0.160 176.555 176.094 0.501 0.000 1.020 203 V CA -0.359 62.149 62.300 0.347 0.000 0.850 203 V CB 1.575 33.700 31.823 0.503 0.000 0.987 203 V HN 0.731 nan 8.190 nan 0.000 0.436 204 T N 5.614 120.405 114.554 0.394 0.000 2.887 204 T HA 0.885 5.235 4.350 0.000 0.000 0.288 204 T C -1.080 173.858 174.700 0.396 0.000 1.021 204 T CA -0.369 61.950 62.100 0.364 0.000 1.000 204 T CB 1.058 70.068 68.868 0.237 0.000 1.034 204 T HN 0.655 nan 8.240 nan 0.000 0.467 205 F N -0.000 120.060 119.950 0.184 0.000 2.693 205 F HA 0.677 5.204 4.527 0.000 0.000 0.309 205 F C -0.739 175.156 175.800 0.159 0.000 1.129 205 F CA -1.067 57.016 58.000 0.138 0.000 0.948 205 F CB 1.420 40.485 39.000 0.108 0.000 1.315 205 F HN 0.450 nan 8.300 nan 0.000 0.447 206 T N 0.771 115.483 114.554 0.264 0.000 2.771 206 T HA 0.356 4.706 4.350 0.000 0.000 0.281 206 T C -0.674 174.183 174.700 0.262 0.000 0.982 206 T CA -0.085 62.111 62.100 0.160 0.000 0.978 206 T CB 0.073 69.006 68.868 0.109 0.000 0.930 206 T HN 0.871 nan 8.240 nan 0.000 0.447 217 L N 1.884 123.023 121.223 -0.139 0.000 2.622 217 L HA 0.163 4.503 4.340 0.000 0.000 0.233 217 L C 2.334 179.048 176.870 -0.261 0.000 1.156 217 L CA 0.917 55.618 54.840 -0.232 0.000 0.866 217 L CB -0.297 41.710 42.059 -0.085 0.000 0.980 217 L HN 0.315 nan 8.230 nan 0.000 0.448 218 A N 0.451 123.135 122.820 -0.225 0.000 1.986 218 A HA -0.299 4.022 4.320 0.000 0.000 0.220 218 A C 2.150 179.519 177.584 -0.360 0.000 1.171 218 A CA 1.684 53.591 52.037 -0.217 0.000 0.640 218 A CB -0.816 18.088 19.000 -0.160 0.000 0.811 218 A HN 0.533 nan 8.150 nan 0.000 0.451 219 F N -0.283 119.161 119.950 -0.843 0.000 2.095 219 F HA -0.235 4.292 4.527 0.000 0.000 0.298 219 F C 1.870 177.215 175.800 -0.759 0.000 1.104 219 F CA 2.105 59.424 58.000 -1.135 0.000 1.232 219 F CB -0.252 37.674 39.000 -1.790 0.000 0.987 219 F HN 0.256 nan 8.300 nan 0.000 0.475 220 F N 0.253 119.849 119.950 -0.590 0.000 2.206 220 F HA -0.028 4.499 4.527 0.000 0.000 0.298 220 F C 2.438 178.042 175.800 -0.327 0.000 1.090 220 F CA 0.829 58.524 58.000 -0.508 0.000 1.323 220 F CB -0.623 38.149 39.000 -0.381 0.000 1.028 220 F HN -0.237 nan 8.300 nan 0.000 0.492 221 R N 0.245 120.684 120.500 -0.103 0.000 2.096 221 R HA -0.210 4.130 4.340 0.000 0.000 0.240 221 R C 2.133 178.347 176.300 -0.144 0.000 1.139 221 R CA 1.628 57.678 56.100 -0.084 0.000 0.952 221 R CB -0.943 29.314 30.300 -0.072 0.000 0.854 221 R HN 0.262 nan 8.270 nan 0.000 0.436 222 L N 0.758 121.835 121.223 -0.245 0.000 2.083 222 L HA -0.126 4.214 4.340 0.000 0.000 0.209 222 L C 2.075 178.788 176.870 -0.261 0.000 1.083 222 L CA 1.438 56.139 54.840 -0.232 0.000 0.752 222 L CB -0.121 41.794 42.059 -0.240 0.000 0.899 222 L HN -0.080 nan 8.230 nan 0.000 0.433 223 V N 0.175 119.854 119.914 -0.392 0.000 2.307 223 V HA -0.242 3.878 4.120 0.000 0.000 0.245 223 V C 2.305 178.300 176.094 -0.165 0.000 1.045 223 V CA 1.936 64.036 62.300 -0.332 0.000 1.024 223 V CB -0.861 30.714 31.823 -0.413 0.000 0.651 223 V HN 0.521 nan 8.190 nan 0.000 0.449 224 N N 0.705 119.340 118.700 -0.109 0.000 2.188 224 N HA -0.089 4.651 4.740 0.000 0.000 0.184 224 N C 1.922 177.407 175.510 -0.042 0.000 1.018 224 N CA 1.536 54.557 53.050 -0.049 0.000 0.858 224 N CB -0.436 38.046 38.487 -0.008 0.000 0.989 224 N HN 0.485 nan 8.380 nan 0.000 0.426 225 A N 1.147 123.935 122.820 -0.053 0.000 1.883 225 A HA -0.150 4.170 4.320 0.000 0.000 0.217 225 A C 1.163 178.728 177.584 -0.032 0.000 1.186 225 A CA 1.005 53.020 52.037 -0.038 0.000 0.624 225 A CB -0.529 18.445 19.000 -0.043 0.000 0.822 225 A HN 0.235 nan 8.150 nan 0.000 0.444 226 D N 0.584 120.955 120.400 -0.048 0.000 2.359 226 D HA 0.228 4.868 4.640 0.000 0.000 0.250 226 D C 0.914 177.199 176.300 -0.026 0.000 1.264 226 D CA 0.497 54.477 54.000 -0.033 0.000 0.911 226 D CB 0.563 41.333 40.800 -0.050 0.000 1.056 226 D HN 0.152 nan 8.370 nan 0.000 0.499 227 G N 2.949 111.749 108.800 -0.000 0.000 3.155 227 G HA2 0.120 4.080 3.960 0.000 0.000 0.213 227 G HA3 0.120 4.080 3.960 0.000 0.000 0.213 227 G C 1.182 176.106 174.900 0.040 0.000 1.196 227 G CA 0.457 45.564 45.100 0.012 0.000 0.846 227 G HN 0.550 nan 8.290 nan 0.000 0.516 228 A N 0.192 123.041 122.820 0.048 0.000 1.843 228 A HA 0.395 4.715 4.320 0.000 0.000 0.213 228 A C 1.294 178.941 177.584 0.104 0.000 1.202 228 A CA 0.423 52.542 52.037 0.137 0.000 0.607 228 A CB -0.194 18.916 19.000 0.184 0.000 0.847 228 A HN 0.333 nan 8.150 nan 0.000 0.445 229 L N -1.269 119.891 121.223 -0.105 0.000 2.469 229 L HA 0.590 4.931 4.340 0.000 0.000 0.253 229 L C -0.213 176.593 176.870 -0.107 0.000 1.143 229 L CA -0.441 54.261 54.840 -0.229 0.000 0.804 229 L CB 1.096 42.908 42.059 -0.411 0.000 1.214 229 L HN 0.435 nan 8.230 nan 0.000 0.476 230 I N 0.367 120.877 120.570 -0.100 0.000 2.534 230 I HA 0.556 4.726 4.170 0.000 0.000 0.288 230 I C -0.886 175.210 176.117 -0.036 0.000 1.077 230 I CA -0.287 60.984 61.300 -0.048 0.000 1.051 230 I CB 1.687 39.676 38.000 -0.018 0.000 1.234 230 I HN 0.590 nan 8.210 nan 0.000 0.425 231 A N 6.290 129.120 122.820 0.016 0.000 2.256 231 A HA 0.760 5.080 4.320 0.000 0.000 0.317 231 A C -0.844 176.775 177.584 0.057 0.000 1.318 231 A CA -0.342 51.761 52.037 0.110 0.000 0.894 231 A CB 0.389 19.552 19.000 0.272 0.000 1.165 231 A HN 0.747 nan 8.150 nan 0.000 0.525 232 E N 3.142 123.274 120.200 -0.113 0.000 2.277 232 E HA 0.531 4.881 4.350 0.000 0.000 0.266 232 E C -2.800 173.248 176.600 -0.921 0.000 0.901 232 E CA -2.057 54.087 56.400 -0.427 0.000 0.782 232 E CB 1.566 31.112 29.700 -0.257 0.000 1.228 232 E HN 0.366 nan 8.360 nan 0.000 0.424 233 P HA -0.075 nan 4.420 nan 0.000 0.270 233 P C -0.642 176.360 177.300 -0.496 0.000 1.227 233 P CA 0.092 62.273 63.100 -1.531 0.000 0.788 233 P CB 0.451 31.502 31.700 -1.082 0.000 0.926 234 W N 2.660 123.680 121.300 -0.467 0.000 4.634 234 W HA 0.348 5.008 4.660 0.000 0.000 0.188 234 W C -1.363 175.070 176.519 -0.143 0.000 1.087 234 W CA 0.621 57.833 57.345 -0.222 0.000 1.788 234 W CB 0.172 29.565 29.460 -0.112 0.000 0.651 234 W HN 0.090 nan 8.180 nan 0.000 0.982 235 L N 1.678 122.683 121.223 -0.362 0.000 2.469 235 L HA 0.368 4.708 4.340 0.000 0.000 0.256 235 L C 0.571 177.278 176.870 -0.271 0.000 1.006 235 L CA -1.034 53.507 54.840 -0.499 0.000 0.832 235 L CB 1.928 43.446 42.059 -0.902 0.000 1.421 235 L HN -0.060 nan 8.230 nan 0.000 0.410 236 S N 0.508 116.061 115.700 -0.244 0.000 2.566 236 S HA 0.325 4.795 4.470 0.000 0.000 0.280 236 S C -2.500 172.007 174.600 -0.154 0.000 1.343 236 S CA -0.817 57.286 58.200 -0.162 0.000 1.036 236 S CB 0.075 63.175 63.200 -0.167 0.000 0.866 236 S HN 0.320 nan 8.310 nan 0.000 0.526 237 P HA 0.410 nan 4.420 nan 0.000 0.275 237 P C -0.578 176.601 177.300 -0.203 0.000 1.228 237 P CA -0.550 62.438 63.100 -0.186 0.000 0.786 237 P CB 0.443 31.992 31.700 -0.252 0.000 0.927 258 H N 4.904 123.720 119.070 -0.424 0.000 2.559 258 H HA 0.853 5.409 4.556 0.000 0.000 0.343 258 H C -0.151 175.029 175.328 -0.247 0.000 1.209 258 H CA -0.697 55.100 56.048 -0.418 0.000 1.287 258 H CB 1.485 30.820 29.762 -0.712 0.000 1.650 258 H HN 0.641 nan 8.280 nan 0.000 0.567 259 R N 1.323 121.957 120.500 0.223 0.000 2.514 259 R HA 0.195 4.535 4.340 0.000 0.000 0.296 259 R C -1.444 175.259 176.300 0.672 0.000 1.012 259 R CA -0.611 55.717 56.100 0.380 0.000 0.897 259 R CB 1.384 31.747 30.300 0.105 0.000 1.184 259 R HN 0.470 nan 8.270 nan 0.000 0.440 260 W N 1.439 122.984 121.300 0.408 0.000 3.459 260 W HA 0.574 5.234 4.660 0.000 0.000 0.340 260 W C -0.210 176.423 176.519 0.191 0.000 1.275 260 W CA -0.665 56.816 57.345 0.228 0.000 0.985 260 W CB 0.934 30.287 29.460 -0.178 0.000 1.745 260 W HN 0.187 nan 8.180 nan 0.000 0.627 261 R N 1.592 122.228 120.500 0.226 0.000 2.522 261 R HA 0.428 4.768 4.340 0.000 0.000 0.273 261 R C 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