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 3fyz_1_A DATA FIRST_RESID 32 DATA SEQUENCE HISSQQHEKA IKSYFDEAQT QGVIIIKEGK NLSTYGNALA RANKEYVPAS DATA SEQUENCE TFXMLNALIG LENHKATTNE IFKWDGKKRT YPMWEKDMTL GEAMALSAVP DATA SEQUENCE VYQELARRTG LELMQKEVKR VNFGNTNIGT QVDNFWLVGP LKITPVQEVN DATA SEQUENCE FADDLAHNRL PFKLETQEEV KKMLLIKEVN GSKIYAKSGW GMGVTPQVGW DATA SEQUENCE LTGWVEQANG KKIPFSLNLE MKEGMSGSIR NEITYKSLEN LGII 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 32 H HA 0.000 nan 4.556 nan 0.000 0.296 32 H C 0.000 175.320 175.328 -0.013 0.000 0.993 32 H CA 0.000 56.054 56.048 0.010 0.000 1.023 32 H CB 0.000 29.780 29.762 0.030 0.000 1.292 33 I N 2.667 123.087 120.570 -0.250 0.000 2.556 33 I HA 0.184 4.354 4.170 0.000 0.000 0.284 33 I C 0.579 176.582 176.117 -0.188 0.000 1.114 33 I CA 0.181 61.279 61.300 -0.336 0.000 1.418 33 I CB 0.951 38.642 38.000 -0.516 0.000 1.394 33 I HN 0.512 nan 8.210 nan 0.000 0.552 34 S N 3.548 119.137 115.700 -0.184 0.000 2.593 34 S HA 0.057 4.527 4.470 0.000 0.000 0.269 34 S C 1.145 175.714 174.600 -0.052 0.000 1.334 34 S CA -0.366 57.789 58.200 -0.076 0.000 1.015 34 S CB 1.636 64.801 63.200 -0.058 0.000 0.912 34 S HN 0.690 nan 8.310 nan 0.000 0.541 35 S N 0.234 115.980 115.700 0.076 0.000 2.382 35 S HA -0.191 4.280 4.470 0.000 0.000 0.228 35 S C 1.912 176.589 174.600 0.128 0.000 1.027 35 S CA 1.555 59.863 58.200 0.180 0.000 0.991 35 S CB -0.752 62.540 63.200 0.153 0.000 0.823 35 S HN 0.834 nan 8.310 nan 0.000 0.469 36 Q N 0.330 120.159 119.800 0.049 0.000 2.096 36 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 36 Q C 2.304 178.305 176.000 0.001 0.000 0.982 36 Q CA 1.846 57.665 55.803 0.027 0.000 0.850 36 Q CB -0.323 28.415 28.738 0.001 0.000 0.901 36 Q HN 0.719 nan 8.270 nan 0.000 0.422 37 Q N -0.873 118.889 119.800 -0.064 0.000 2.079 37 Q HA -0.208 4.132 4.340 0.000 0.000 0.200 37 Q C 1.734 177.678 176.000 -0.093 0.000 0.974 37 Q CA 1.725 57.458 55.803 -0.117 0.000 0.840 37 Q CB -0.045 28.568 28.738 -0.208 0.000 0.898 37 Q HN 0.631 nan 8.270 nan 0.000 0.430 38 H N -0.153 118.908 119.070 -0.016 0.000 2.321 38 H HA -0.115 4.442 4.556 0.000 0.000 0.300 38 H C 1.971 177.279 175.328 -0.033 0.000 1.087 38 H CA 1.640 57.660 56.048 -0.048 0.000 1.319 38 H CB 0.217 29.965 29.762 -0.023 0.000 1.379 38 H HN 0.373 nan 8.280 nan 0.000 0.501 39 E N 0.607 120.946 120.200 0.231 0.000 2.110 39 E HA -0.185 4.165 4.350 0.000 0.000 0.193 39 E C 2.105 178.751 176.600 0.077 0.000 0.988 39 E CA 0.852 57.395 56.400 0.239 0.000 0.804 39 E CB 0.047 29.869 29.700 0.202 0.000 0.745 39 E HN 0.375 nan 8.360 nan 0.000 0.458 40 K N 0.976 121.384 120.400 0.014 0.000 2.057 40 K HA -0.112 4.208 4.320 0.000 0.000 0.206 40 K C 2.188 178.712 176.600 -0.126 0.000 1.050 40 K CA 1.101 57.364 56.287 -0.038 0.000 0.935 40 K CB -0.088 32.389 32.500 -0.039 0.000 0.715 40 K HN 0.085 nan 8.250 nan 0.000 0.439 41 A N 1.518 124.227 122.820 -0.185 0.000 1.858 41 A HA -0.134 4.186 4.320 0.000 0.000 0.216 41 A C 2.103 179.134 177.584 -0.922 0.000 1.190 41 A CA 1.588 53.375 52.037 -0.416 0.000 0.617 41 A CB -0.620 18.214 19.000 -0.278 0.000 0.827 41 A HN 0.354 nan 8.150 nan 0.000 0.443 42 I N -0.490 119.723 120.570 -0.595 0.000 2.286 42 I HA -0.251 3.919 4.170 0.000 0.000 0.248 42 I C 2.527 178.597 176.117 -0.077 0.000 1.115 42 I CA 1.783 62.810 61.300 -0.454 0.000 1.392 42 I CB -0.268 37.701 38.000 -0.051 0.000 1.065 42 I HN 0.414 nan 8.210 nan 0.000 0.418 43 K N 1.305 121.700 120.400 -0.008 0.000 2.057 43 K HA -0.218 4.102 4.320 0.000 0.000 0.207 43 K C 2.330 178.985 176.600 0.092 0.000 1.049 43 K CA 2.009 58.358 56.287 0.103 0.000 0.931 43 K CB -0.117 32.402 32.500 0.033 0.000 0.714 43 K HN 0.360 nan 8.250 nan 0.000 0.440 44 S N -0.346 115.317 115.700 -0.061 0.000 2.419 44 S HA -0.174 4.296 4.470 0.000 0.000 0.233 44 S C 1.907 176.566 174.600 0.097 0.000 1.016 44 S CA 0.793 58.986 58.200 -0.012 0.000 0.974 44 S CB -0.766 62.399 63.200 -0.058 0.000 0.786 44 S HN 0.496 nan 8.310 nan 0.000 0.492 45 Y N 0.188 120.498 120.300 0.016 0.000 2.181 45 Y HA -0.070 4.480 4.550 0.000 0.000 0.288 45 Y C 2.131 177.929 175.900 -0.171 0.000 1.146 45 Y CA 0.982 59.008 58.100 -0.124 0.000 1.164 45 Y CB -0.406 37.910 38.460 -0.240 0.000 0.982 45 Y HN 0.268 nan 8.280 nan 0.000 0.515 46 F N 0.270 120.283 119.950 0.106 0.000 2.206 46 F HA -0.181 4.346 4.527 0.000 0.000 0.298 46 F C 1.999 177.805 175.800 0.010 0.000 1.090 46 F CA 1.038 59.056 58.000 0.030 0.000 1.323 46 F CB -0.443 38.559 39.000 0.004 0.000 1.028 46 F HN 0.021 nan 8.300 nan 0.000 0.492 47 D N 0.444 120.962 120.400 0.197 0.000 2.123 47 D HA -0.173 4.467 4.640 0.000 0.000 0.196 47 D C 2.046 178.386 176.300 0.067 0.000 0.992 47 D CA 1.323 55.385 54.000 0.103 0.000 0.833 47 D CB -0.456 40.386 40.800 0.070 0.000 0.954 47 D HN 0.379 nan 8.370 nan 0.000 0.455 48 E N 0.530 120.769 120.200 0.065 0.000 2.085 48 E HA -0.140 4.210 4.350 0.000 0.000 0.194 48 E C 1.899 178.504 176.600 0.009 0.000 0.994 48 E CA 1.080 57.501 56.400 0.035 0.000 0.801 48 E CB -0.075 29.649 29.700 0.039 0.000 0.743 48 E HN 0.184 nan 8.360 nan 0.000 0.453 49 A N 0.463 123.282 122.820 -0.002 0.000 2.239 49 A HA -0.133 4.187 4.320 0.000 0.000 0.209 49 A C 0.536 178.115 177.584 -0.008 0.000 1.171 49 A CA 0.434 52.453 52.037 -0.030 0.000 0.768 49 A CB -0.255 18.702 19.000 -0.072 0.000 0.790 49 A HN 0.283 nan 8.150 nan 0.000 0.478 50 Q N -0.848 118.962 119.800 0.017 0.000 2.468 50 Q HA -0.177 4.164 4.340 0.000 0.000 0.289 50 Q C 0.171 176.180 176.000 0.015 0.000 1.299 50 Q CA 0.977 56.790 55.803 0.017 0.000 0.838 50 Q CB -2.316 26.426 28.738 0.006 0.000 1.195 50 Q HN 0.639 nan 8.270 nan 0.000 0.456 51 T N -1.327 113.249 114.554 0.037 0.000 2.804 51 T HA 0.553 4.903 4.350 0.000 0.000 0.290 51 T C -1.511 173.220 174.700 0.052 0.000 1.099 51 T CA -0.662 61.454 62.100 0.027 0.000 1.011 51 T CB 1.711 70.580 68.868 0.002 0.000 1.291 51 T HN 0.128 nan 8.240 nan 0.000 0.523 52 Q N 0.095 119.899 119.800 0.006 0.000 2.331 52 Q HA 0.754 5.094 4.340 0.000 0.000 0.267 52 Q C -0.099 175.833 176.000 -0.114 0.000 1.006 52 Q CA -0.542 55.232 55.803 -0.049 0.000 0.818 52 Q CB 1.963 30.665 28.738 -0.060 0.000 1.276 52 Q HN 1.009 nan 8.270 nan 0.000 0.450 53 G N -0.218 108.395 108.800 -0.310 0.000 2.550 53 G HA2 0.661 4.621 3.960 0.000 0.000 0.293 53 G HA3 0.661 4.621 3.960 0.000 0.000 0.293 53 G C -1.862 172.440 174.900 -0.998 0.000 1.402 53 G CA -0.513 44.298 45.100 -0.482 0.000 0.784 53 G HN 0.517 nan 8.290 nan 0.000 0.482 54 V N -0.418 119.121 119.914 -0.625 0.000 3.188 54 V HA 0.866 4.986 4.120 0.000 0.000 0.305 54 V C -1.513 174.589 176.094 0.014 0.000 1.232 54 V CA -0.940 61.108 62.300 -0.421 0.000 1.043 54 V CB 2.121 33.825 31.823 -0.198 0.000 1.068 54 V HN 1.029 nan 8.190 nan 0.000 0.439 55 I N 4.635 125.310 120.570 0.175 0.000 2.534 55 I HA 0.512 4.682 4.170 0.000 0.000 0.286 55 I C -1.525 174.774 176.117 0.303 0.000 1.094 55 I CA -0.619 60.873 61.300 0.320 0.000 1.055 55 I CB 1.488 39.731 38.000 0.406 0.000 1.225 55 I HN 0.487 nan 8.210 nan 0.000 0.435 56 I N 8.031 128.775 120.570 0.291 0.000 2.353 56 I HA 0.427 4.597 4.170 0.000 0.000 0.293 56 I C -0.089 176.220 176.117 0.319 0.000 0.992 56 I CA -0.610 60.844 61.300 0.258 0.000 1.268 56 I CB 1.218 39.343 38.000 0.208 0.000 1.387 56 I HN 0.357 nan 8.210 nan 0.000 0.478 57 I N 5.353 126.102 120.570 0.300 0.000 2.474 57 I HA 0.403 4.573 4.170 0.000 0.000 0.294 57 I C 0.017 176.270 176.117 0.226 0.000 1.005 57 I CA -0.767 60.718 61.300 0.308 0.000 1.113 57 I CB 1.980 40.174 38.000 0.323 0.000 1.289 57 I HN 0.544 nan 8.210 nan 0.000 0.436 58 K N 5.174 125.702 120.400 0.213 0.000 2.376 58 K HA 0.506 4.826 4.320 0.000 0.000 0.257 58 K C -0.954 175.731 176.600 0.141 0.000 0.939 58 K CA -0.430 55.947 56.287 0.151 0.000 0.809 58 K CB 1.585 34.162 32.500 0.128 0.000 1.121 58 K HN 0.568 nan 8.250 nan 0.000 0.425 59 E N 2.940 123.204 120.200 0.105 0.000 2.235 59 E HA 0.284 4.634 4.350 0.000 0.000 0.252 59 E C 0.129 176.760 176.600 0.051 0.000 0.886 59 E CA -0.397 56.057 56.400 0.090 0.000 0.767 59 E CB 1.612 31.366 29.700 0.091 0.000 1.205 59 E HN 0.946 nan 8.360 nan 0.000 0.421 60 G N 3.881 112.699 108.800 0.029 0.000 2.601 60 G HA2 -0.417 3.543 3.960 0.000 0.000 0.306 60 G HA3 -0.417 3.543 3.960 0.000 0.000 0.306 60 G C 0.717 175.600 174.900 -0.029 0.000 1.172 60 G CA 0.597 45.687 45.100 -0.017 0.000 0.966 60 G HN 0.516 nan 8.290 nan 0.000 0.542 61 K N 1.016 121.406 120.400 -0.017 0.000 2.354 61 K HA 0.158 4.478 4.320 0.000 0.000 0.194 61 K C 0.877 177.481 176.600 0.008 0.000 1.038 61 K CA 0.013 56.291 56.287 -0.014 0.000 1.052 61 K CB 0.275 32.763 32.500 -0.020 0.000 0.861 61 K HN 0.397 nan 8.250 nan 0.000 0.535 62 N N 1.634 120.346 118.700 0.020 0.000 2.458 62 N HA 0.136 4.876 4.740 0.000 0.000 0.270 62 N C -0.944 174.594 175.510 0.047 0.000 1.102 62 N CA -0.092 52.976 53.050 0.030 0.000 0.967 62 N CB 0.608 39.114 38.487 0.033 0.000 1.078 62 N HN -0.023 nan 8.380 nan 0.000 0.471 63 L N 2.003 123.249 121.223 0.039 0.000 2.325 63 L HA 0.350 4.690 4.340 0.000 0.000 0.279 63 L C -0.013 176.872 176.870 0.025 0.000 1.054 63 L CA -0.477 54.393 54.840 0.050 0.000 0.804 63 L CB 1.722 43.806 42.059 0.042 0.000 1.200 63 L HN 0.435 nan 8.230 nan 0.000 0.436 64 S N 0.551 116.274 115.700 0.038 0.000 2.561 64 S HA 0.493 4.963 4.470 0.000 0.000 0.303 64 S C -0.540 173.983 174.600 -0.129 0.000 1.110 64 S CA -0.594 57.563 58.200 -0.071 0.000 1.034 64 S CB 1.934 65.168 63.200 0.056 0.000 1.010 64 S HN 0.531 nan 8.310 nan 0.000 0.482 65 T N 3.733 118.100 114.554 -0.312 0.000 2.770 65 T HA 0.600 4.950 4.350 0.000 0.000 0.283 65 T C -1.179 173.277 174.700 -0.407 0.000 0.988 65 T CA -0.189 61.782 62.100 -0.216 0.000 0.957 65 T CB 0.245 69.041 68.868 -0.119 0.000 0.930 65 T HN 0.448 nan 8.240 nan 0.000 0.443 66 Y N 0.868 121.189 120.300 0.035 0.000 2.662 66 Y HA 0.815 5.365 4.550 0.000 0.000 0.335 66 Y C 0.895 176.771 175.900 -0.040 0.000 1.066 66 Y CA -0.356 57.763 58.100 0.030 0.000 1.116 66 Y CB 2.132 40.646 38.460 0.090 0.000 1.308 66 Y HN 1.007 nan 8.280 nan 0.000 0.502 67 G N 1.029 109.905 108.800 0.127 0.000 2.331 67 G HA2 -0.084 3.876 3.960 0.000 0.000 0.479 67 G HA3 -0.084 3.876 3.960 0.000 0.000 0.479 67 G C -0.842 173.915 174.900 -0.238 0.000 1.262 67 G CA -0.321 44.604 45.100 -0.291 0.000 1.029 67 G HN 0.960 nan 8.290 nan 0.000 0.487 68 N N -0.412 118.033 118.700 -0.423 0.000 2.187 68 N HA 0.556 5.296 4.740 0.000 0.000 0.212 68 N C 0.442 175.845 175.510 -0.179 0.000 1.152 68 N CA 1.056 53.999 53.050 -0.178 0.000 0.872 68 N CB 1.225 39.682 38.487 -0.050 0.000 1.025 68 N HN 1.772 nan 8.380 nan 0.000 0.514 69 A N 0.605 123.274 122.820 -0.251 0.000 3.409 69 A HA 0.373 4.693 4.320 0.000 0.000 0.282 69 A C 0.781 178.274 177.584 -0.151 0.000 1.064 69 A CA -0.534 51.403 52.037 -0.167 0.000 0.889 69 A CB -0.544 18.359 19.000 -0.162 0.000 1.251 69 A HN 0.132 nan 8.150 nan 0.000 0.538 70 L N 0.001 121.151 121.223 -0.122 0.000 2.129 70 L HA -0.261 4.079 4.340 0.000 0.000 0.212 70 L C 2.793 179.630 176.870 -0.055 0.000 1.087 70 L CA 1.796 56.580 54.840 -0.093 0.000 0.757 70 L CB -0.523 41.488 42.059 -0.079 0.000 0.896 70 L HN 0.675 nan 8.230 nan 0.000 0.434 71 A N 0.097 122.892 122.820 -0.041 0.000 2.125 71 A HA -0.157 4.163 4.320 0.000 0.000 0.219 71 A C 2.334 179.926 177.584 0.013 0.000 1.156 71 A CA 0.991 53.019 52.037 -0.015 0.000 0.671 71 A CB -0.450 18.542 19.000 -0.014 0.000 0.794 71 A HN 0.366 nan 8.150 nan 0.000 0.459 72 R N -0.431 120.078 120.500 0.014 0.000 2.152 72 R HA -0.072 4.268 4.340 0.000 0.000 0.232 72 R C 2.362 178.736 176.300 0.123 0.000 1.117 72 R CA 0.891 57.047 56.100 0.094 0.000 0.981 72 R CB -0.459 29.841 30.300 0.001 0.000 0.870 72 R HN 0.519 nan 8.270 nan 0.000 0.451 73 A N 1.722 124.575 122.820 0.055 0.000 1.927 73 A HA -0.187 4.133 4.320 0.000 0.000 0.220 73 A C 1.455 179.103 177.584 0.106 0.000 1.185 73 A CA 1.612 53.695 52.037 0.077 0.000 0.639 73 A CB -0.239 18.784 19.000 0.037 0.000 0.820 73 A HN 0.282 nan 8.150 nan 0.000 0.451 74 N N -0.336 118.409 118.700 0.076 0.000 2.273 74 N HA 0.130 4.870 4.740 0.000 0.000 0.231 74 N C -0.630 174.904 175.510 0.040 0.000 1.134 74 N CA 0.136 53.222 53.050 0.060 0.000 0.856 74 N CB 0.543 39.047 38.487 0.029 0.000 1.068 74 N HN 0.503 nan 8.380 nan 0.000 0.510 75 K N 0.960 121.398 120.400 0.062 0.000 2.123 75 K HA 0.301 4.621 4.320 0.000 0.000 0.259 75 K C -0.130 176.366 176.600 -0.174 0.000 0.960 75 K CA -0.446 55.785 56.287 -0.092 0.000 0.872 75 K CB 1.858 34.257 32.500 -0.168 0.000 1.079 75 K HN 0.032 nan 8.250 nan 0.000 0.440 76 E N 1.834 121.861 120.200 -0.287 0.000 2.259 76 E HA 0.200 4.550 4.350 0.000 0.000 0.281 76 E C -1.150 175.206 176.600 -0.406 0.000 1.027 76 E CA -0.178 56.117 56.400 -0.175 0.000 0.838 76 E CB 0.685 30.339 29.700 -0.076 0.000 1.066 76 E HN 0.316 nan 8.360 nan 0.000 0.401 77 Y N -0.248 120.175 120.300 0.206 0.000 2.553 77 Y HA 0.226 4.776 4.550 0.000 0.000 0.347 77 Y C -0.078 176.026 175.900 0.339 0.000 1.019 77 Y CA -1.448 56.790 58.100 0.230 0.000 1.032 77 Y CB 1.089 39.651 38.460 0.170 0.000 1.284 77 Y HN 0.290 nan 8.280 nan 0.000 0.466 78 V N 0.960 121.142 119.914 0.445 0.000 2.673 78 V HA 0.096 4.216 4.120 0.000 0.000 0.303 78 V C -1.907 174.517 176.094 0.551 0.000 1.046 78 V CA -0.961 61.568 62.300 0.382 0.000 1.126 78 V CB 0.818 32.804 31.823 0.271 0.000 0.934 78 V HN 0.771 nan 8.190 nan 0.000 0.487 79 P HA 0.034 nan 4.420 nan 0.000 0.225 79 P C 0.947 178.391 177.300 0.240 0.000 1.156 79 P CA 1.641 64.860 63.100 0.198 0.000 0.787 79 P CB 0.137 31.987 31.700 0.251 0.000 0.802 80 A N 0.304 123.360 122.820 0.394 0.000 5.695 80 A HA -0.296 4.024 4.320 0.000 0.000 0.297 80 A C 1.939 179.770 177.584 0.412 0.000 1.947 80 A CA 1.774 54.066 52.037 0.425 0.000 0.717 80 A CB -2.437 16.831 19.000 0.447 0.000 1.252 80 A HN 0.194 nan 8.150 nan 0.000 0.378 81 S N -0.079 115.805 115.700 0.307 0.000 2.440 81 S HA -0.155 4.315 4.470 0.000 0.000 0.240 81 S C 2.005 176.587 174.600 -0.031 0.000 1.014 81 S CA 2.573 60.857 58.200 0.141 0.000 0.980 81 S CB -0.872 62.417 63.200 0.149 0.000 0.775 81 S HN 1.700 nan 8.310 nan 0.000 0.499 82 T N -0.506 114.027 114.554 -0.034 0.000 2.929 82 T HA -0.048 4.302 4.350 0.000 0.000 0.271 82 T C 0.723 175.284 174.700 -0.231 0.000 1.085 82 T CA 0.354 62.358 62.100 -0.160 0.000 1.125 82 T CB -0.586 68.087 68.868 -0.325 0.000 0.874 82 T HN 0.252 nan 8.240 nan 0.000 0.494 86 L N 1.973 122.824 121.223 -0.619 0.000 2.109 86 L HA 0.083 4.423 4.340 0.000 0.000 0.207 86 L C 1.789 178.204 176.870 -0.759 0.000 1.086 86 L CA 2.061 56.517 54.840 -0.640 0.000 0.760 86 L CB -0.767 40.723 42.059 -0.950 0.000 0.910 86 L HN 0.360 nan 8.230 nan 0.000 0.437 87 N N 0.330 118.372 118.700 -1.096 0.000 2.069 87 N HA -0.183 4.557 4.740 0.000 0.000 0.191 87 N C 1.798 177.115 175.510 -0.322 0.000 1.031 87 N CA 1.708 54.320 53.050 -0.730 0.000 0.852 87 N CB -0.141 37.909 38.487 -0.729 0.000 1.018 87 N HN 0.498 nan 8.380 nan 0.000 0.423 88 A N 0.624 123.301 122.820 -0.239 0.000 1.902 88 A HA -0.074 4.246 4.320 0.000 0.000 0.217 88 A C 2.205 179.644 177.584 -0.241 0.000 1.181 88 A CA 0.875 52.843 52.037 -0.115 0.000 0.623 88 A CB -0.673 18.307 19.000 -0.033 0.000 0.818 88 A HN 0.279 nan 8.150 nan 0.000 0.443 89 L N -0.095 120.894 121.223 -0.388 0.000 2.012 89 L HA -0.150 4.191 4.340 0.000 0.000 0.210 89 L C 2.416 178.917 176.870 -0.614 0.000 1.073 89 L CA 1.602 56.043 54.840 -0.665 0.000 0.748 89 L CB -0.798 40.643 42.059 -1.030 0.000 0.891 89 L HN 0.429 nan 8.230 nan 0.000 0.431 90 I N -1.350 118.995 120.570 -0.376 0.000 2.202 90 I HA -0.206 3.964 4.170 0.000 0.000 0.242 90 I C 2.486 178.574 176.117 -0.048 0.000 1.091 90 I CA 1.321 62.575 61.300 -0.077 0.000 1.368 90 I CB -0.955 37.047 38.000 0.004 0.000 1.058 90 I HN 0.326 nan 8.210 nan 0.000 0.410 91 G N 1.080 109.832 108.800 -0.079 0.000 2.446 91 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 91 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 91 G C 1.731 176.599 174.900 -0.053 0.000 1.168 91 G CA 0.573 45.652 45.100 -0.035 0.000 0.771 91 G HN 0.244 nan 8.290 nan 0.000 0.551 92 L N -0.111 121.049 121.223 -0.105 0.000 2.046 92 L HA -0.033 4.307 4.340 0.000 0.000 0.208 92 L C 2.966 179.718 176.870 -0.197 0.000 1.077 92 L CA 1.025 55.789 54.840 -0.127 0.000 0.747 92 L CB -0.306 41.673 42.059 -0.133 0.000 0.896 92 L HN 0.180 nan 8.230 nan 0.000 0.432 93 E N 0.196 120.305 120.200 -0.151 0.000 2.106 93 E HA -0.142 4.208 4.350 0.000 0.000 0.192 93 E C 1.189 177.696 176.600 -0.155 0.000 0.984 93 E CA 0.848 57.186 56.400 -0.104 0.000 0.806 93 E CB -0.077 29.715 29.700 0.154 0.000 0.750 93 E HN 0.505 nan 8.360 nan 0.000 0.458 94 N N 0.651 119.329 118.700 -0.038 0.000 2.322 94 N HA -0.020 4.720 4.740 0.000 0.000 0.216 94 N C -0.700 174.900 175.510 0.150 0.000 1.144 94 N CA 0.101 53.203 53.050 0.085 0.000 0.830 94 N CB 0.064 38.615 38.487 0.105 0.000 1.034 94 N HN 0.223 nan 8.380 nan 0.000 0.484 95 H N -0.736 118.356 119.070 0.036 0.000 2.741 95 H HA -0.121 4.435 4.556 0.000 0.000 0.305 95 H C 0.756 176.098 175.328 0.023 0.000 1.169 95 H CA 0.553 56.616 56.048 0.025 0.000 1.144 95 H CB -0.897 28.877 29.762 0.020 0.000 1.397 95 H HN 0.087 nan 8.280 nan 0.000 0.409 96 K N -0.716 119.736 120.400 0.087 0.000 2.400 96 K HA 0.578 4.898 4.320 0.000 0.000 0.194 96 K C 0.919 177.560 176.600 0.069 0.000 1.033 96 K CA 0.929 57.262 56.287 0.077 0.000 1.021 96 K CB 0.797 33.341 32.500 0.074 0.000 0.808 96 K HN 0.492 nan 8.250 nan 0.000 0.505 97 A N 0.071 122.929 122.820 0.064 0.000 2.544 97 A HA 0.493 4.813 4.320 0.000 0.000 0.291 97 A C -0.792 176.822 177.584 0.050 0.000 1.055 97 A CA -0.558 51.522 52.037 0.072 0.000 0.651 97 A CB 0.734 19.873 19.000 0.232 0.000 1.296 97 A HN 0.097 nan 8.150 nan 0.000 0.431 98 T N -2.672 111.915 114.554 0.054 0.000 2.926 98 T HA 0.599 4.949 4.350 0.000 0.000 0.289 98 T C 0.985 175.718 174.700 0.054 0.000 1.054 98 T CA 0.355 62.477 62.100 0.036 0.000 1.015 98 T CB 1.133 70.017 68.868 0.027 0.000 1.167 98 T HN 1.706 nan 8.240 nan 0.000 0.526 99 T N -1.580 112.993 114.554 0.031 0.000 3.072 99 T HA 0.031 4.381 4.350 0.000 0.000 0.266 99 T C 1.076 175.803 174.700 0.045 0.000 1.127 99 T CA 0.822 62.941 62.100 0.033 0.000 1.107 99 T CB -0.712 68.165 68.868 0.015 0.000 0.910 99 T HN 0.708 nan 8.240 nan 0.000 0.513 100 N N 0.576 119.301 118.700 0.043 0.000 2.220 100 N HA 0.111 4.851 4.740 0.000 0.000 0.195 100 N C 0.288 175.824 175.510 0.044 0.000 1.123 100 N CA -0.238 52.835 53.050 0.039 0.000 0.874 100 N CB 0.496 38.998 38.487 0.024 0.000 0.995 100 N HN 0.583 nan 8.380 nan 0.000 0.498 101 E N 1.904 122.135 120.200 0.051 0.000 2.384 101 E HA 0.062 4.412 4.350 0.000 0.000 0.266 101 E C -0.649 175.996 176.600 0.074 0.000 1.012 101 E CA 0.017 56.420 56.400 0.005 0.000 0.901 101 E CB 0.620 30.273 29.700 -0.079 0.000 0.967 101 E HN 0.137 nan 8.360 nan 0.000 0.435 102 I N 5.241 125.816 120.570 0.008 0.000 2.304 102 I HA 0.137 4.307 4.170 0.000 0.000 0.291 102 I C -0.619 175.518 176.117 0.033 0.000 1.018 102 I CA -0.665 60.685 61.300 0.084 0.000 1.260 102 I CB 0.441 38.473 38.000 0.053 0.000 1.390 102 I HN 0.467 nan 8.210 nan 0.000 0.475 103 F N 6.179 126.119 119.950 -0.017 0.000 2.413 103 F HA 0.272 4.799 4.527 0.000 0.000 0.359 103 F C 0.744 176.566 175.800 0.037 0.000 1.122 103 F CA -0.565 57.428 58.000 -0.012 0.000 1.160 103 F CB 0.259 39.226 39.000 -0.055 0.000 1.146 103 F HN 0.291 nan 8.300 nan 0.000 0.514 104 K N 3.053 123.536 120.400 0.138 0.000 2.298 104 K HA 0.051 4.371 4.320 0.000 0.000 0.280 104 K C -0.484 176.250 176.600 0.224 0.000 1.032 104 K CA -0.632 55.748 56.287 0.155 0.000 0.958 104 K CB 0.743 33.285 32.500 0.069 0.000 0.978 104 K HN 0.587 nan 8.250 nan 0.000 0.472 105 W N 5.161 126.503 121.300 0.071 0.000 2.251 105 W HA -0.013 4.647 4.660 0.000 0.000 0.327 105 W C 0.388 176.941 176.519 0.056 0.000 1.361 105 W CA -0.527 56.862 57.345 0.074 0.000 1.234 105 W CB 0.336 29.844 29.460 0.081 0.000 1.212 105 W HN 0.713 nan 8.180 nan 0.000 0.557 106 D N 2.994 123.255 120.400 -0.232 0.000 2.363 106 D HA 0.071 4.711 4.640 0.000 0.000 0.226 106 D C 1.676 177.542 176.300 -0.722 0.000 1.020 106 D CA 0.662 54.450 54.000 -0.354 0.000 0.892 106 D CB -0.398 40.318 40.800 -0.139 0.000 0.900 106 D HN 0.806 nan 8.370 nan 0.000 0.531 107 G N -0.087 107.656 108.800 -1.763 0.000 2.176 107 G HA2 -0.304 3.656 3.960 0.000 0.000 0.253 107 G HA3 -0.304 3.656 3.960 0.000 0.000 0.253 107 G C 0.130 174.602 174.900 -0.712 0.000 0.979 107 G CA 0.163 44.181 45.100 -1.804 0.000 0.641 107 G HN 0.476 nan 8.290 nan 0.000 0.530 108 K N 0.430 120.666 120.400 -0.274 0.000 2.143 108 K HA 0.460 4.780 4.320 0.000 0.000 0.272 108 K C 0.507 177.364 176.600 0.427 0.000 1.001 108 K CA -0.760 55.590 56.287 0.105 0.000 0.915 108 K CB 1.166 33.710 32.500 0.072 0.000 1.047 108 K HN 0.132 nan 8.250 nan 0.000 0.458 109 K N 2.814 123.391 120.400 0.295 0.000 2.511 109 K HA -0.068 4.252 4.320 0.000 0.000 0.280 109 K C -0.520 176.218 176.600 0.230 0.000 1.008 109 K CA 1.016 57.459 56.287 0.260 0.000 1.050 109 K CB 0.464 33.045 32.500 0.134 0.000 0.889 109 K HN 0.442 nan 8.250 nan 0.000 0.484 110 R N 2.389 123.002 120.500 0.189 0.000 2.902 110 R HA 0.273 4.613 4.340 0.000 0.000 0.258 110 R C 0.958 177.267 176.300 0.015 0.000 1.071 110 R CA -0.670 55.539 56.100 0.182 0.000 1.024 110 R CB 1.202 31.677 30.300 0.292 0.000 1.184 110 R HN 0.757 nan 8.270 nan 0.000 0.492 111 T N 0.327 114.862 114.554 -0.032 0.000 2.737 111 T HA -0.142 4.208 4.350 0.000 0.000 0.269 111 T C -0.078 174.121 174.700 -0.835 0.000 1.040 111 T CA 1.669 63.489 62.100 -0.466 0.000 1.142 111 T CB -0.156 68.344 68.868 -0.614 0.000 0.861 111 T HN 0.326 nan 8.240 nan 0.000 0.456 112 Y N -0.978 119.053 120.300 -0.448 0.000 2.462 112 Y HA 0.385 4.935 4.550 0.000 0.000 0.346 112 Y C -2.117 173.575 175.900 -0.347 0.000 0.976 112 Y CA -2.864 54.911 58.100 -0.542 0.000 1.044 112 Y CB 1.479 39.326 38.460 -1.022 0.000 1.230 112 Y HN -0.178 nan 8.280 nan 0.000 0.455 113 P HA -0.191 nan 4.420 nan 0.000 0.217 113 P C 1.592 178.806 177.300 -0.143 0.000 1.150 113 P CA 1.942 64.961 63.100 -0.135 0.000 0.832 113 P CB 0.070 31.711 31.700 -0.098 0.000 0.787 114 M N -4.203 115.324 119.600 -0.121 0.000 2.446 114 M HA -0.069 4.411 4.480 0.000 0.000 0.263 114 M C 0.946 177.315 176.300 0.115 0.000 1.066 114 M CA 1.651 56.918 55.300 -0.055 0.000 1.087 114 M CB -0.748 31.798 32.600 -0.091 0.000 1.406 114 M HN -0.099 nan 8.290 nan 0.000 0.459 115 W N 2.086 123.335 121.300 -0.085 0.000 3.077 115 W HA 0.225 4.885 4.660 0.000 0.000 0.266 115 W C 0.315 176.648 176.519 -0.309 0.000 1.300 115 W CA -0.125 57.161 57.345 -0.099 0.000 1.586 115 W CB -0.450 29.016 29.460 0.010 0.000 1.103 115 W HN 0.350 nan 8.180 nan 0.000 0.652 116 E N 1.819 121.796 120.200 -0.371 0.000 2.261 116 E HA 0.102 4.452 4.350 0.000 0.000 0.308 116 E C 0.377 176.361 176.600 -1.026 0.000 1.400 116 E CA 0.148 55.741 56.400 -1.346 0.000 1.542 116 E CB -0.484 28.295 29.700 -1.534 0.000 1.369 116 E HN 0.163 nan 8.360 nan 0.000 0.493 117 K N -0.475 119.714 120.400 -0.352 0.000 2.578 117 K HA 0.325 4.645 4.320 0.000 0.000 0.287 117 K C -1.512 175.184 176.600 0.159 0.000 1.010 117 K CA -1.019 55.264 56.287 -0.007 0.000 0.889 117 K CB 1.319 33.807 32.500 -0.020 0.000 1.514 117 K HN -0.226 nan 8.250 nan 0.000 0.424 118 D N 2.451 122.960 120.400 0.182 0.000 2.308 118 D HA 0.338 4.978 4.640 0.000 0.000 0.251 118 D C 0.013 176.391 176.300 0.130 0.000 1.127 118 D CA 0.114 54.221 54.000 0.179 0.000 0.876 118 D CB 0.992 41.885 40.800 0.154 0.000 1.176 118 D HN 0.589 nan 8.370 nan 0.000 0.446 119 M N -1.168 118.518 119.600 0.143 0.000 2.578 119 M HA 0.433 4.913 4.480 0.000 0.000 0.276 119 M C -0.417 175.962 176.300 0.133 0.000 1.245 119 M CA -0.954 54.407 55.300 0.102 0.000 0.871 119 M CB 2.023 34.655 32.600 0.052 0.000 1.722 119 M HN 0.176 nan 8.290 nan 0.000 0.473 120 T N -0.808 113.799 114.554 0.089 0.000 2.788 120 T HA 0.369 4.720 4.350 0.000 0.000 0.280 120 T C 0.878 175.542 174.700 -0.061 0.000 0.984 120 T CA -0.746 61.413 62.100 0.099 0.000 0.972 120 T CB 0.902 69.811 68.868 0.069 0.000 1.039 120 T HN 0.599 nan 8.240 nan 0.000 0.530 121 L N 1.578 122.727 121.223 -0.123 0.000 2.012 121 L HA 0.126 4.466 4.340 0.000 0.000 0.210 121 L C 2.859 179.696 176.870 -0.055 0.000 1.073 121 L CA 2.387 57.059 54.840 -0.279 0.000 0.748 121 L CB -1.695 40.240 42.059 -0.207 0.000 0.891 121 L HN 1.040 nan 8.230 nan 0.000 0.431 122 G N -1.398 107.397 108.800 -0.008 0.000 2.440 122 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 122 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 122 G C 1.506 176.419 174.900 0.021 0.000 1.154 122 G CA 0.779 45.891 45.100 0.019 0.000 0.767 122 G HN 0.473 nan 8.290 nan 0.000 0.552 123 E N 0.477 120.684 120.200 0.013 0.000 2.072 123 E HA -0.007 4.343 4.350 0.000 0.000 0.191 123 E C 2.921 179.535 176.600 0.024 0.000 0.985 123 E CA 0.719 57.131 56.400 0.020 0.000 0.801 123 E CB -0.187 29.527 29.700 0.024 0.000 0.750 123 E HN 0.410 nan 8.360 nan 0.000 0.452 124 A N 0.945 123.766 122.820 0.001 0.000 2.019 124 A HA -0.193 4.127 4.320 0.000 0.000 0.219 124 A C 2.082 179.734 177.584 0.113 0.000 1.164 124 A CA 1.335 53.383 52.037 0.018 0.000 0.644 124 A CB -0.362 18.579 19.000 -0.099 0.000 0.805 124 A HN 0.189 nan 8.150 nan 0.000 0.449 125 M N 0.222 119.896 119.600 0.124 0.000 2.099 125 M HA 0.011 4.491 4.480 0.000 0.000 0.262 125 M C 2.124 178.419 176.300 -0.007 0.000 1.067 125 M CA 1.926 57.232 55.300 0.010 0.000 1.124 125 M CB -0.558 32.047 32.600 0.007 0.000 1.353 125 M HN 0.327 nan 8.290 nan 0.000 0.410 126 A N -0.628 122.202 122.820 0.017 0.000 2.015 126 A HA 0.003 4.323 4.320 0.000 0.000 0.219 126 A C 1.992 179.608 177.584 0.054 0.000 1.163 126 A CA 1.285 53.335 52.037 0.021 0.000 0.646 126 A CB -0.872 18.137 19.000 0.014 0.000 0.806 126 A HN 0.573 nan 8.150 nan 0.000 0.448 127 L N -1.136 120.137 121.223 0.084 0.000 2.607 127 L HA 0.101 4.441 4.340 0.000 0.000 0.228 127 L C 0.597 177.629 176.870 0.269 0.000 1.123 127 L CA 0.289 55.235 54.840 0.178 0.000 0.890 127 L CB 0.108 42.299 42.059 0.220 0.000 1.103 127 L HN 0.278 nan 8.230 nan 0.000 0.468 128 S N 0.693 116.461 115.700 0.114 0.000 3.641 128 S HA -0.211 4.259 4.470 0.000 0.000 0.346 128 S C 0.815 175.332 174.600 -0.139 0.000 1.074 128 S CA 0.462 58.706 58.200 0.074 0.000 1.026 128 S CB -1.199 62.138 63.200 0.228 0.000 0.908 128 S HN 0.510 nan 8.310 nan 0.000 0.479 129 A N 0.798 123.414 122.820 -0.340 0.000 2.993 129 A HA 0.450 4.770 4.320 0.000 0.000 0.281 129 A C 1.474 178.692 177.584 -0.609 0.000 1.847 129 A CA 0.209 51.684 52.037 -0.937 0.000 1.470 129 A CB -0.436 18.258 19.000 -0.510 0.000 1.028 129 A HN 0.612 nan 8.150 nan 0.000 0.604 130 V N 2.836 122.299 119.914 -0.751 0.000 2.317 130 V HA -0.227 3.893 4.120 0.000 0.000 0.251 130 V C -0.153 175.871 176.094 -0.116 0.000 1.065 130 V CA 2.561 64.716 62.300 -0.241 0.000 1.049 130 V CB -1.563 30.161 31.823 -0.165 0.000 0.651 130 V HN 0.588 nan 8.190 nan 0.000 0.450 131 P HA -0.104 nan 4.420 nan 0.000 0.216 131 P C 1.925 179.202 177.300 -0.038 0.000 1.150 131 P CA 1.225 64.293 63.100 -0.054 0.000 0.837 131 P CB -0.074 31.621 31.700 -0.008 0.000 0.786 132 V N -1.977 117.846 119.914 -0.152 0.000 2.358 132 V HA -0.223 3.897 4.120 0.000 0.000 0.246 132 V C 1.985 177.835 176.094 -0.408 0.000 1.047 132 V CA 1.708 63.829 62.300 -0.298 0.000 1.035 132 V CB -1.334 30.180 31.823 -0.514 0.000 0.658 132 V HN 0.074 nan 8.190 nan 0.000 0.452 133 Y N 0.132 120.298 120.300 -0.224 0.000 2.516 133 Y HA -0.087 4.463 4.550 0.000 0.000 0.291 133 Y C 2.585 178.480 175.900 -0.008 0.000 1.131 133 Y CA 0.922 58.906 58.100 -0.194 0.000 1.281 133 Y CB -0.136 38.165 38.460 -0.266 0.000 1.013 133 Y HN 0.314 nan 8.280 nan 0.000 0.554 134 Q N -0.406 119.526 119.800 0.219 0.000 2.187 134 Q HA -0.183 4.157 4.340 0.000 0.000 0.199 134 Q C 1.953 178.068 176.000 0.192 0.000 0.957 134 Q CA 1.319 57.305 55.803 0.304 0.000 0.857 134 Q CB 0.050 28.922 28.738 0.222 0.000 0.929 134 Q HN 0.380 nan 8.270 nan 0.000 0.453 135 E N 1.194 121.467 120.200 0.122 0.000 2.072 135 E HA -0.184 4.166 4.350 0.000 0.000 0.191 135 E C 1.749 178.438 176.600 0.149 0.000 0.985 135 E CA 0.704 57.189 56.400 0.141 0.000 0.801 135 E CB -0.235 29.578 29.700 0.188 0.000 0.750 135 E HN 0.221 nan 8.360 nan 0.000 0.452 136 L N 0.365 121.635 121.223 0.078 0.000 2.046 136 L HA 0.011 4.351 4.340 0.000 0.000 0.208 136 L C 2.262 179.191 176.870 0.098 0.000 1.077 136 L CA 2.184 57.062 54.840 0.063 0.000 0.747 136 L CB -0.997 40.968 42.059 -0.157 0.000 0.896 136 L HN 0.227 nan 8.230 nan 0.000 0.432 137 A N -0.365 122.536 122.820 0.134 0.000 1.902 137 A HA -0.222 4.098 4.320 0.000 0.000 0.217 137 A C 2.403 180.119 177.584 0.220 0.000 1.181 137 A CA 1.838 54.010 52.037 0.225 0.000 0.623 137 A CB -0.550 18.670 19.000 0.366 0.000 0.818 137 A HN 0.507 nan 8.150 nan 0.000 0.443 138 R N -0.733 119.882 120.500 0.192 0.000 2.096 138 R HA -0.076 4.264 4.340 0.000 0.000 0.235 138 R C 2.439 178.813 176.300 0.123 0.000 1.127 138 R CA 1.389 57.581 56.100 0.154 0.000 0.968 138 R CB -0.283 30.095 30.300 0.131 0.000 0.861 138 R HN 0.507 nan 8.270 nan 0.000 0.440 139 R N -0.282 120.288 120.500 0.117 0.000 2.073 139 R HA -0.067 4.273 4.340 0.000 0.000 0.234 139 R C 2.264 178.620 176.300 0.094 0.000 1.134 139 R CA 1.776 57.932 56.100 0.094 0.000 0.952 139 R CB -0.469 29.887 30.300 0.094 0.000 0.850 139 R HN 0.163 nan 8.270 nan 0.000 0.433 140 T N -0.266 114.354 114.554 0.110 0.000 2.708 140 T HA -0.009 4.341 4.350 0.000 0.000 0.266 140 T C 0.900 175.665 174.700 0.109 0.000 1.037 140 T CA 1.362 63.528 62.100 0.110 0.000 1.146 140 T CB -0.386 68.558 68.868 0.126 0.000 0.865 140 T HN 0.652 nan 8.240 nan 0.000 0.435 141 G N 0.173 109.048 108.800 0.126 0.000 2.719 141 G HA2 -0.058 3.902 3.960 0.000 0.000 0.686 141 G HA3 -0.058 3.902 3.960 0.000 0.000 0.686 141 G C 0.141 175.108 174.900 0.112 0.000 1.201 141 G CA -0.304 44.862 45.100 0.110 0.000 0.768 141 G HN 0.270 nan 8.290 nan 0.000 0.629 142 L N 1.113 122.395 121.223 0.099 0.000 1.971 142 L HA -0.045 4.295 4.340 0.000 0.000 0.215 142 L C 2.702 179.593 176.870 0.035 0.000 1.072 142 L CA 3.295 58.176 54.840 0.069 0.000 0.758 142 L CB -0.658 41.433 42.059 0.054 0.000 0.889 142 L HN 0.984 nan 8.230 nan 0.000 0.433 143 E N -0.935 119.287 120.200 0.036 0.000 2.049 143 E HA -0.277 4.073 4.350 0.000 0.000 0.198 143 E C 2.216 178.836 176.600 0.033 0.000 1.007 143 E CA 1.807 58.222 56.400 0.026 0.000 0.809 143 E CB -0.391 29.326 29.700 0.028 0.000 0.749 143 E HN 0.476 nan 8.360 nan 0.000 0.450 144 L N 0.466 121.719 121.223 0.050 0.000 2.141 144 L HA -0.116 4.224 4.340 0.000 0.000 0.209 144 L C 2.296 179.209 176.870 0.072 0.000 1.094 144 L CA 1.468 56.344 54.840 0.061 0.000 0.763 144 L CB -0.485 41.618 42.059 0.072 0.000 0.908 144 L HN 0.390 nan 8.230 nan 0.000 0.437 145 M N 0.093 119.739 119.600 0.077 0.000 2.099 145 M HA -0.216 4.264 4.480 0.000 0.000 0.262 145 M C 2.161 178.475 176.300 0.023 0.000 1.067 145 M CA 1.871 57.227 55.300 0.092 0.000 1.124 145 M CB -0.489 32.190 32.600 0.130 0.000 1.353 145 M HN 0.218 nan 8.290 nan 0.000 0.410 146 Q N 0.481 120.261 119.800 -0.034 0.000 2.135 146 Q HA -0.203 4.138 4.340 0.000 0.000 0.204 146 Q C 2.032 178.031 176.000 -0.003 0.000 0.981 146 Q CA 1.966 57.733 55.803 -0.060 0.000 0.856 146 Q CB -0.518 28.182 28.738 -0.063 0.000 0.902 146 Q HN 0.468 nan 8.270 nan 0.000 0.425 147 K N -0.073 120.338 120.400 0.018 0.000 2.097 147 K HA -0.133 4.187 4.320 0.000 0.000 0.205 147 K C 1.470 178.096 176.600 0.045 0.000 1.050 147 K CA 1.300 57.603 56.287 0.028 0.000 0.938 147 K CB 0.115 32.632 32.500 0.027 0.000 0.718 147 K HN 0.227 nan 8.250 nan 0.000 0.442 148 E N 0.566 120.808 120.200 0.070 0.000 2.112 148 E HA -0.063 4.287 4.350 0.000 0.000 0.190 148 E C 2.156 178.836 176.600 0.132 0.000 0.979 148 E CA 0.591 57.052 56.400 0.102 0.000 0.814 148 E CB -0.127 29.662 29.700 0.147 0.000 0.762 148 E HN 0.072 nan 8.360 nan 0.000 0.460 149 V N 1.361 121.357 119.914 0.135 0.000 2.343 149 V HA -0.238 3.882 4.120 0.000 0.000 0.247 149 V C 2.357 178.549 176.094 0.163 0.000 1.051 149 V CA 1.638 64.047 62.300 0.182 0.000 1.036 149 V CB -0.323 31.589 31.823 0.148 0.000 0.654 149 V HN 0.107 nan 8.190 nan 0.000 0.451 150 K N 0.210 120.668 120.400 0.096 0.000 2.026 150 K HA -0.164 4.156 4.320 0.000 0.000 0.208 150 K C 2.335 178.976 176.600 0.069 0.000 1.048 150 K CA 1.514 57.845 56.287 0.073 0.000 0.929 150 K CB -0.382 32.142 32.500 0.039 0.000 0.713 150 K HN 0.275 nan 8.250 nan 0.000 0.439 151 R N 0.169 120.699 120.500 0.050 0.000 2.105 151 R HA -0.120 4.220 4.340 0.000 0.000 0.239 151 R C 1.795 178.104 176.300 0.015 0.000 1.135 151 R CA 1.798 57.905 56.100 0.012 0.000 0.967 151 R CB -0.134 30.150 30.300 -0.026 0.000 0.861 151 R HN 0.253 nan 8.270 nan 0.000 0.442 152 V N -1.621 118.341 119.914 0.080 0.000 3.406 152 V HA 0.094 4.214 4.120 0.000 0.000 0.263 152 V C 0.245 176.457 176.094 0.197 0.000 1.172 152 V CA 0.718 63.097 62.300 0.132 0.000 1.140 152 V CB -0.730 31.257 31.823 0.273 0.000 0.784 152 V HN 0.587 nan 8.190 nan 0.000 0.467 153 N N 0.065 118.873 118.700 0.180 0.000 2.726 153 N HA -0.272 4.468 4.740 0.000 0.000 0.253 153 N C -0.844 174.803 175.510 0.228 0.000 1.059 153 N CA 0.591 53.739 53.050 0.163 0.000 0.701 153 N CB -2.112 36.436 38.487 0.102 0.000 0.899 153 N HN 0.775 nan 8.380 nan 0.000 0.548 154 F N 1.456 121.483 119.950 0.127 0.000 2.404 154 F HA 0.549 5.076 4.527 0.000 0.000 0.358 154 F C 1.631 177.485 175.800 0.090 0.000 1.120 154 F CA 1.112 59.187 58.000 0.124 0.000 1.144 154 F CB 0.318 39.409 39.000 0.152 0.000 1.133 154 F HN 0.524 nan 8.300 nan 0.000 0.495 155 G N 5.488 114.051 108.800 -0.394 0.000 2.596 155 G HA2 -0.466 3.494 3.960 0.000 0.000 0.295 155 G HA3 -0.466 3.494 3.960 0.000 0.000 0.295 155 G C 0.645 175.524 174.900 -0.036 0.000 1.240 155 G CA 0.639 45.593 45.100 -0.243 0.000 0.985 155 G HN 1.083 nan 8.290 nan 0.000 0.555 156 N N 1.177 119.886 118.700 0.015 0.000 2.461 156 N HA 0.110 4.850 4.740 0.000 0.000 0.188 156 N C 1.522 177.066 175.510 0.057 0.000 1.134 156 N CA 2.020 55.090 53.050 0.033 0.000 0.878 156 N CB -0.536 37.970 38.487 0.031 0.000 0.972 156 N HN 2.201 nan 8.380 nan 0.000 0.456 157 T N -4.361 110.254 114.554 0.102 0.000 6.500 157 T HA -0.363 3.987 4.350 0.000 0.000 0.302 157 T C -0.146 174.584 174.700 0.050 0.000 1.706 157 T CA 1.218 63.387 62.100 0.116 0.000 2.745 157 T CB -2.799 66.124 68.868 0.091 0.000 2.168 157 T HN 0.584 nan 8.240 nan 0.000 1.110 158 N N 1.217 119.939 118.700 0.038 0.000 2.439 158 N HA 0.573 5.313 4.740 0.000 0.000 0.249 158 N C 1.010 176.486 175.510 -0.056 0.000 1.003 158 N CA -0.640 52.404 53.050 -0.010 0.000 0.942 158 N CB 0.851 39.343 38.487 0.009 0.000 1.115 158 N HN 0.670 nan 8.380 nan 0.000 0.505 159 I N 0.859 121.309 120.570 -0.201 0.000 3.956 159 I HA 0.481 4.651 4.170 0.000 0.000 0.333 159 I C 0.988 176.983 176.117 -0.202 0.000 1.302 159 I CA -0.176 60.860 61.300 -0.439 0.000 1.122 159 I CB -0.376 36.857 38.000 -1.278 0.000 1.013 159 I HN 0.548 nan 8.210 nan 0.000 0.405 160 G N 2.660 111.404 108.800 -0.093 0.000 2.547 160 G HA2 -0.395 3.565 3.960 0.000 0.000 0.271 160 G HA3 -0.395 3.565 3.960 0.000 0.000 0.271 160 G C 0.620 175.505 174.900 -0.025 0.000 1.209 160 G CA 0.907 45.990 45.100 -0.028 0.000 0.959 160 G HN 0.628 nan 8.290 nan 0.000 0.563 161 T N -2.735 111.827 114.554 0.013 0.000 3.001 161 T HA 0.367 4.717 4.350 0.000 0.000 0.251 161 T C 0.685 175.419 174.700 0.056 0.000 1.040 161 T CA 1.174 63.289 62.100 0.024 0.000 0.985 161 T CB 0.440 69.321 68.868 0.022 0.000 1.011 161 T HN 0.546 nan 8.240 nan 0.000 0.509 162 Q N 1.743 121.596 119.800 0.088 0.000 2.465 162 Q HA 0.375 4.715 4.340 0.000 0.000 0.237 162 Q C 0.904 177.058 176.000 0.257 0.000 1.051 162 Q CA -0.269 55.606 55.803 0.119 0.000 0.874 162 Q CB 1.534 30.313 28.738 0.068 0.000 1.207 162 Q HN 0.165 nan 8.270 nan 0.000 0.508 163 V N 2.529 122.602 119.914 0.266 0.000 3.026 163 V HA -0.187 3.933 4.120 0.000 0.000 0.265 163 V C 0.761 177.182 176.094 0.544 0.000 1.121 163 V CA 2.236 64.809 62.300 0.455 0.000 1.142 163 V CB 0.041 32.043 31.823 0.299 0.000 0.730 163 V HN 0.653 nan 8.190 nan 0.000 0.503 164 D N -0.570 119.990 120.400 0.267 0.000 2.402 164 D HA 0.035 4.675 4.640 0.000 0.000 0.216 164 D C 0.824 176.900 176.300 -0.374 0.000 1.128 164 D CA 0.560 54.641 54.000 0.135 0.000 0.833 164 D CB -0.739 40.130 40.800 0.115 0.000 0.971 164 D HN 0.805 nan 8.370 nan 0.000 0.503 165 N N -0.524 117.841 118.700 -0.558 0.000 2.036 165 N HA -0.021 4.719 4.740 0.000 0.000 0.224 165 N C 0.689 175.738 175.510 -0.769 0.000 1.381 165 N CA -0.519 51.962 53.050 -0.948 0.000 0.746 165 N CB -0.750 37.459 38.487 -0.463 0.000 1.213 165 N HN 0.054 nan 8.380 nan 0.000 0.524 166 F N 0.785 120.512 119.950 -0.371 0.000 2.269 166 F HA 0.114 4.641 4.527 0.000 0.000 0.301 166 F C 1.637 177.353 175.800 -0.139 0.000 1.082 166 F CA 0.312 58.214 58.000 -0.162 0.000 1.360 166 F CB -0.645 38.337 39.000 -0.030 0.000 1.041 166 F HN 0.263 nan 8.300 nan 0.000 0.512 167 W N 0.385 121.293 121.300 -0.652 0.000 3.256 167 W HA 0.391 5.051 4.660 0.000 0.000 0.269 167 W C 0.769 177.205 176.519 -0.138 0.000 1.310 167 W CA -0.084 57.004 57.345 -0.428 0.000 1.673 167 W CB -0.674 28.308 29.460 -0.798 0.000 1.115 167 W HN 0.037 nan 8.180 nan 0.000 0.686 168 L N 0.934 121.826 121.223 -0.550 0.000 2.467 168 L HA 0.130 4.470 4.340 0.000 0.000 0.213 168 L C 1.723 178.526 176.870 -0.111 0.000 1.053 168 L CA 0.611 55.270 54.840 -0.300 0.000 0.847 168 L CB 0.035 41.806 42.059 -0.481 0.000 1.075 168 L HN 0.030 nan 8.230 nan 0.000 0.479 169 V N -3.754 116.080 119.914 -0.133 0.000 3.252 169 V HA 0.708 4.828 4.120 0.000 0.000 0.320 169 V C 0.499 176.595 176.094 0.003 0.000 1.459 169 V CA 0.004 62.279 62.300 -0.041 0.000 1.095 169 V CB -0.204 31.582 31.823 -0.062 0.000 0.997 169 V HN 0.364 nan 8.190 nan 0.000 0.469 170 G N 1.722 110.536 108.800 0.024 0.000 2.661 170 G HA2 -0.052 3.908 3.960 0.000 0.000 0.685 170 G HA3 -0.052 3.908 3.960 0.000 0.000 0.685 170 G C -1.853 173.097 174.900 0.083 0.000 1.298 170 G CA -0.109 45.032 45.100 0.068 0.000 0.855 170 G HN 0.253 nan 8.290 nan 0.000 0.560 171 P HA 0.166 nan 4.420 nan 0.000 0.241 171 P C 0.996 178.356 177.300 0.100 0.000 1.191 171 P CA 0.183 63.328 63.100 0.074 0.000 0.771 171 P CB 0.220 31.948 31.700 0.047 0.000 0.929 172 L N 0.866 122.185 121.223 0.160 0.000 2.453 172 L HA 0.157 4.497 4.340 0.000 0.000 0.272 172 L C 0.135 177.114 176.870 0.182 0.000 1.182 172 L CA 0.958 55.913 54.840 0.192 0.000 0.858 172 L CB -0.297 41.954 42.059 0.321 0.000 1.120 172 L HN -0.146 nan 8.230 nan 0.000 0.474 173 K N 5.464 125.957 120.400 0.156 0.000 2.536 173 K HA 0.650 4.970 4.320 0.000 0.000 0.269 173 K C -1.594 175.064 176.600 0.096 0.000 0.965 173 K CA -0.793 55.585 56.287 0.152 0.000 0.860 173 K CB 2.495 35.054 32.500 0.099 0.000 1.423 173 K HN 0.629 nan 8.250 nan 0.000 0.438 174 I N 0.576 121.224 120.570 0.130 0.000 2.908 174 I HA 0.305 4.475 4.170 0.000 0.000 0.300 174 I C -0.996 175.265 176.117 0.240 0.000 1.385 174 I CA -0.388 60.922 61.300 0.016 0.000 1.004 174 I CB 2.502 40.316 38.000 -0.310 0.000 1.309 174 I HN 0.818 nan 8.210 nan 0.000 0.449 175 T N 2.103 116.766 114.554 0.181 0.000 2.934 175 T HA 0.516 4.866 4.350 0.000 0.000 0.283 175 T C -2.303 172.642 174.700 0.409 0.000 1.005 175 T CA -1.711 60.584 62.100 0.324 0.000 1.041 175 T CB 1.712 70.682 68.868 0.170 0.000 1.042 175 T HN 0.335 nan 8.240 nan 0.000 0.505 176 P HA -0.092 nan 4.420 nan 0.000 0.215 176 P C 1.777 179.248 177.300 0.285 0.000 1.153 176 P CA 0.558 63.951 63.100 0.487 0.000 0.853 176 P CB -0.124 31.752 31.700 0.295 0.000 0.788 177 V N -0.268 119.763 119.914 0.195 0.000 2.287 177 V HA -0.301 3.819 4.120 0.000 0.000 0.248 177 V C 2.447 178.607 176.094 0.110 0.000 1.053 177 V CA 1.916 64.296 62.300 0.133 0.000 1.027 177 V CB -1.270 30.608 31.823 0.092 0.000 0.646 177 V HN 0.203 nan 8.190 nan 0.000 0.447 178 Q N -0.798 119.052 119.800 0.083 0.000 2.170 178 Q HA -0.198 4.142 4.340 0.000 0.000 0.203 178 Q C 2.314 178.327 176.000 0.022 0.000 0.976 178 Q CA 1.342 57.158 55.803 0.022 0.000 0.858 178 Q CB -0.140 28.561 28.738 -0.063 0.000 0.907 178 Q HN 0.665 nan 8.270 nan 0.000 0.433 179 E N 0.150 120.366 120.200 0.027 0.000 2.072 179 E HA -0.140 4.210 4.350 0.000 0.000 0.191 179 E C 2.261 178.952 176.600 0.153 0.000 0.985 179 E CA 1.609 58.017 56.400 0.013 0.000 0.801 179 E CB -0.020 29.616 29.700 -0.107 0.000 0.750 179 E HN 0.353 nan 8.360 nan 0.000 0.452 180 V N 0.353 120.365 119.914 0.164 0.000 2.515 180 V HA -0.164 3.956 4.120 0.000 0.000 0.250 180 V C 1.774 177.948 176.094 0.134 0.000 1.058 180 V CA 1.522 63.917 62.300 0.159 0.000 1.064 180 V CB -0.586 31.340 31.823 0.172 0.000 0.675 180 V HN 0.056 nan 8.190 nan 0.000 0.461 181 N N 0.301 119.075 118.700 0.124 0.000 2.188 181 N HA -0.094 4.646 4.740 0.000 0.000 0.184 181 N C 1.613 177.188 175.510 0.107 0.000 1.018 181 N CA 1.900 55.005 53.050 0.091 0.000 0.858 181 N CB -0.487 38.045 38.487 0.076 0.000 0.989 181 N HN 0.671 nan 8.380 nan 0.000 0.426 182 F N 1.697 121.663 119.950 0.026 0.000 2.146 182 F HA -0.008 4.519 4.527 0.000 0.000 0.298 182 F C 2.185 178.007 175.800 0.037 0.000 1.096 182 F CA 1.150 59.186 58.000 0.059 0.000 1.275 182 F CB -0.232 38.838 39.000 0.117 0.000 1.008 182 F HN 0.005 nan 8.300 nan 0.000 0.480 183 A N -0.093 122.847 122.820 0.201 0.000 1.877 183 A HA -0.233 4.087 4.320 0.000 0.000 0.216 183 A C 1.966 179.458 177.584 -0.153 0.000 1.186 183 A CA 1.994 54.096 52.037 0.108 0.000 0.620 183 A CB -1.273 17.846 19.000 0.199 0.000 0.822 183 A HN 0.480 nan 8.150 nan 0.000 0.443 184 D N 0.020 120.383 120.400 -0.062 0.000 2.116 184 D HA -0.175 4.465 4.640 0.000 0.000 0.193 184 D C 1.343 177.580 176.300 -0.105 0.000 0.998 184 D CA 1.731 55.699 54.000 -0.054 0.000 0.836 184 D CB -0.241 40.565 40.800 0.010 0.000 0.951 184 D HN 0.378 nan 8.370 nan 0.000 0.449 185 D N -0.406 119.893 120.400 -0.168 0.000 2.097 185 D HA -0.144 4.496 4.640 0.000 0.000 0.195 185 D C 2.101 178.209 176.300 -0.321 0.000 0.989 185 D CA 0.535 54.413 54.000 -0.202 0.000 0.827 185 D CB -0.511 40.169 40.800 -0.200 0.000 0.966 185 D HN 0.231 nan 8.370 nan 0.000 0.456 186 L N 1.119 122.034 121.223 -0.512 0.000 2.017 186 L HA -0.070 4.270 4.340 0.000 0.000 0.208 186 L C 2.150 178.612 176.870 -0.679 0.000 1.073 186 L CA 1.945 56.458 54.840 -0.545 0.000 0.745 186 L CB -1.012 40.709 42.059 -0.562 0.000 0.894 186 L HN -0.011 nan 8.230 nan 0.000 0.432 187 A N -1.231 120.932 122.820 -1.095 0.000 1.948 187 A HA -0.276 4.044 4.320 0.000 0.000 0.220 187 A C 1.832 178.822 177.584 -0.989 0.000 1.177 187 A CA 2.159 53.249 52.037 -1.578 0.000 0.636 187 A CB -1.069 16.703 19.000 -2.047 0.000 0.815 187 A HN 0.748 nan 8.150 nan 0.000 0.449 188 H N -0.895 117.879 119.070 -0.494 0.000 2.529 188 H HA 0.191 4.747 4.556 0.000 0.000 0.277 188 H C 0.069 175.258 175.328 -0.231 0.000 1.004 188 H CA 0.202 56.067 56.048 -0.305 0.000 1.167 188 H CB 0.175 29.798 29.762 -0.232 0.000 1.445 188 H HN 0.472 nan 8.280 nan 0.000 0.554 189 N N 0.681 119.266 118.700 -0.192 0.000 2.754 189 N HA -0.213 4.527 4.740 0.000 0.000 0.248 189 N C 0.466 175.928 175.510 -0.080 0.000 1.093 189 N CA 0.538 53.511 53.050 -0.129 0.000 0.699 189 N CB -0.861 37.567 38.487 -0.097 0.000 1.016 189 N HN 0.566 nan 8.380 nan 0.000 0.552 190 R N -0.189 120.256 120.500 -0.091 0.000 2.280 190 R HA 0.218 4.558 4.340 0.000 0.000 0.195 190 R C 0.907 177.168 176.300 -0.065 0.000 0.935 190 R CA 0.040 56.098 56.100 -0.071 0.000 1.033 190 R CB 0.387 30.641 30.300 -0.075 0.000 0.964 190 R HN 0.220 nan 8.270 nan 0.000 0.489 191 L N 3.296 124.482 121.223 -0.061 0.000 2.483 191 L HA 0.084 4.424 4.340 0.000 0.000 0.275 191 L C -1.582 175.275 176.870 -0.023 0.000 1.220 191 L CA -1.452 53.390 54.840 0.003 0.000 0.833 191 L CB 0.236 42.371 42.059 0.126 0.000 1.102 191 L HN -0.159 nan 8.230 nan 0.000 0.490 192 P HA 0.149 nan 4.420 nan 0.000 0.226 192 P C -1.097 175.806 177.300 -0.662 0.000 1.783 192 P CA 0.357 63.235 63.100 -0.370 0.000 0.980 192 P CB -0.426 31.047 31.700 -0.377 0.000 1.967 193 F N -0.499 119.426 119.950 -0.040 0.000 2.626 193 F HA 0.377 4.904 4.527 0.000 0.000 0.311 193 F C 0.850 176.624 175.800 -0.045 0.000 1.088 193 F CA -1.361 56.614 58.000 -0.041 0.000 0.949 193 F CB 1.613 40.582 39.000 -0.052 0.000 1.322 193 F HN -0.304 nan 8.300 nan 0.000 0.461 194 K N 1.421 121.919 120.400 0.162 0.000 2.527 194 K HA -0.007 4.313 4.320 0.000 0.000 0.278 194 K C 0.879 177.512 176.600 0.055 0.000 0.981 194 K CA -0.108 56.222 56.287 0.073 0.000 1.009 194 K CB 0.497 33.028 32.500 0.051 0.000 0.895 194 K HN 0.552 nan 8.250 nan 0.000 0.493 195 L N 2.949 124.186 121.223 0.023 0.000 2.043 195 L HA -0.240 4.100 4.340 0.000 0.000 0.212 195 L C 2.136 179.002 176.870 -0.007 0.000 1.075 195 L CA 1.975 56.816 54.840 0.001 0.000 0.752 195 L CB -0.482 41.572 42.059 -0.008 0.000 0.891 195 L HN 0.730 nan 8.230 nan 0.000 0.432 196 E N -0.860 119.339 120.200 -0.001 0.000 2.110 196 E HA -0.160 4.190 4.350 0.000 0.000 0.193 196 E C 1.999 178.587 176.600 -0.020 0.000 0.988 196 E CA 1.830 58.225 56.400 -0.008 0.000 0.804 196 E CB -0.438 29.262 29.700 -0.001 0.000 0.745 196 E HN 0.585 nan 8.360 nan 0.000 0.458 197 T N 0.711 115.253 114.554 -0.021 0.000 2.708 197 T HA -0.158 4.192 4.350 0.000 0.000 0.266 197 T C 1.775 176.422 174.700 -0.087 0.000 1.037 197 T CA 1.529 63.592 62.100 -0.061 0.000 1.146 197 T CB -0.236 68.593 68.868 -0.065 0.000 0.865 197 T HN 0.292 nan 8.240 nan 0.000 0.435 198 Q N 0.428 120.189 119.800 -0.065 0.000 2.124 198 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 198 Q C 2.482 178.444 176.000 -0.064 0.000 0.977 198 Q CA 0.952 56.704 55.803 -0.086 0.000 0.850 198 Q CB -0.081 28.615 28.738 -0.069 0.000 0.901 198 Q HN 0.443 nan 8.270 nan 0.000 0.429 199 E N 0.940 121.113 120.200 -0.045 0.000 2.106 199 E HA -0.165 4.185 4.350 0.000 0.000 0.192 199 E C 1.730 178.329 176.600 -0.002 0.000 0.984 199 E CA 0.878 57.263 56.400 -0.024 0.000 0.806 199 E CB 0.023 29.712 29.700 -0.020 0.000 0.750 199 E HN 0.440 nan 8.360 nan 0.000 0.458 200 E N 0.243 120.434 120.200 -0.015 0.000 2.077 200 E HA -0.121 4.229 4.350 0.000 0.000 0.193 200 E C 2.168 178.769 176.600 0.001 0.000 0.989 200 E CA 1.048 57.444 56.400 -0.007 0.000 0.800 200 E CB 0.151 29.837 29.700 -0.024 0.000 0.746 200 E HN 0.015 nan 8.360 nan 0.000 0.452 201 V N 1.402 121.304 119.914 -0.021 0.000 2.453 201 V HA -0.221 3.899 4.120 0.000 0.000 0.247 201 V C 2.016 178.146 176.094 0.060 0.000 1.048 201 V CA 1.544 63.839 62.300 -0.009 0.000 1.049 201 V CB -0.335 31.449 31.823 -0.065 0.000 0.672 201 V HN 0.185 nan 8.190 nan 0.000 0.457 202 K N 0.286 120.740 120.400 0.090 0.000 2.103 202 K HA -0.205 4.115 4.320 0.000 0.000 0.207 202 K C 2.158 178.907 176.600 0.248 0.000 1.048 202 K CA 1.395 57.804 56.287 0.203 0.000 0.930 202 K CB -0.240 32.346 32.500 0.144 0.000 0.716 202 K HN 0.421 nan 8.250 nan 0.000 0.444 203 K N 0.441 120.940 120.400 0.164 0.000 2.209 203 K HA -0.068 4.252 4.320 0.000 0.000 0.204 203 K C 1.902 178.569 176.600 0.111 0.000 1.048 203 K CA 1.232 57.617 56.287 0.163 0.000 0.940 203 K CB -0.044 32.511 32.500 0.092 0.000 0.729 203 K HN 0.179 nan 8.250 nan 0.000 0.451 204 M N 0.216 119.865 119.600 0.082 0.000 2.562 204 M HA -0.022 4.458 4.480 0.000 0.000 0.257 204 M C 1.232 177.546 176.300 0.023 0.000 1.099 204 M CA 1.015 56.339 55.300 0.040 0.000 1.099 204 M CB 0.153 32.769 32.600 0.027 0.000 1.427 204 M HN 0.062 nan 8.290 nan 0.000 0.489 205 L N 0.056 121.317 121.223 0.063 0.000 2.607 205 L HA 0.200 4.540 4.340 0.000 0.000 0.228 205 L C 0.363 177.140 176.870 -0.156 0.000 1.123 205 L CA -0.498 54.341 54.840 -0.001 0.000 0.890 205 L CB -0.003 42.074 42.059 0.029 0.000 1.103 205 L HN 0.193 nan 8.230 nan 0.000 0.468 206 L N 2.329 123.390 121.223 -0.269 0.000 2.500 206 L HA 0.060 4.400 4.340 0.000 0.000 0.272 206 L C 0.778 177.435 176.870 -0.354 0.000 1.149 206 L CA 0.703 55.144 54.840 -0.665 0.000 0.897 206 L CB 0.277 41.980 42.059 -0.594 0.000 1.178 206 L HN 0.231 nan 8.230 nan 0.000 0.473 207 I N 1.214 121.587 120.570 -0.328 0.000 4.154 207 I HA 0.455 4.625 4.170 0.000 0.000 0.334 207 I C 0.252 176.273 176.117 -0.159 0.000 1.371 207 I CA -0.396 60.805 61.300 -0.166 0.000 1.110 207 I CB -0.039 37.922 38.000 -0.064 0.000 1.085 207 I HN 0.587 nan 8.210 nan 0.000 0.398 208 K N 1.322 121.581 120.400 -0.235 0.000 2.675 208 K HA 0.385 4.705 4.320 0.000 0.000 0.280 208 K C -1.709 174.755 176.600 -0.228 0.000 0.993 208 K CA -0.470 55.686 56.287 -0.219 0.000 0.863 208 K CB 2.011 34.354 32.500 -0.262 0.000 1.438 208 K HN 0.163 nan 8.250 nan 0.000 0.389 209 E N 1.916 122.004 120.200 -0.186 0.000 2.241 209 E HA 0.414 4.764 4.350 0.000 0.000 0.263 209 E C -1.492 175.025 176.600 -0.139 0.000 0.882 209 E CA -0.995 55.318 56.400 -0.144 0.000 0.769 209 E CB 2.496 32.131 29.700 -0.109 0.000 1.185 209 E HN 0.200 nan 8.360 nan 0.000 0.415 210 V N 3.003 122.841 119.914 -0.126 0.000 2.525 210 V HA 0.205 4.326 4.120 0.000 0.000 0.299 210 V C 0.027 176.076 176.094 -0.075 0.000 1.034 210 V CA -1.038 61.189 62.300 -0.121 0.000 0.863 210 V CB 1.297 33.017 31.823 -0.171 0.000 0.999 210 V HN 0.865 nan 8.190 nan 0.000 0.423 211 N N 3.812 122.475 118.700 -0.061 0.000 2.699 211 N HA -0.257 4.483 4.740 0.000 0.000 0.256 211 N C 1.136 176.631 175.510 -0.024 0.000 0.993 211 N CA 0.523 53.550 53.050 -0.038 0.000 0.759 211 N CB -0.656 37.810 38.487 -0.035 0.000 0.906 211 N HN 1.467 nan 8.380 nan 0.000 0.541 212 G N -1.797 106.989 108.800 -0.023 0.000 2.176 212 G HA2 -0.329 3.631 3.960 0.000 0.000 0.253 212 G HA3 -0.329 3.631 3.960 0.000 0.000 0.253 212 G C 0.029 174.931 174.900 0.004 0.000 0.979 212 G CA 0.396 45.492 45.100 -0.007 0.000 0.641 212 G HN 0.479 nan 8.290 nan 0.000 0.530 213 S N 0.544 116.240 115.700 -0.007 0.000 2.475 213 S HA 0.628 5.098 4.470 0.000 0.000 0.298 213 S C 0.026 174.621 174.600 -0.008 0.000 1.119 213 S CA -0.617 57.590 58.200 0.013 0.000 1.085 213 S CB 1.764 64.970 63.200 0.010 0.000 1.028 213 S HN 0.397 nan 8.310 nan 0.000 0.489 214 K N 2.119 122.543 120.400 0.039 0.000 2.159 214 K HA 0.542 4.862 4.320 0.000 0.000 0.266 214 K C -0.915 175.675 176.600 -0.017 0.000 0.975 214 K CA -0.397 55.880 56.287 -0.016 0.000 0.865 214 K CB 1.359 33.907 32.500 0.081 0.000 1.087 214 K HN 0.509 nan 8.250 nan 0.000 0.446 215 I N 3.649 124.106 120.570 -0.189 0.000 2.382 215 I HA 0.243 4.413 4.170 0.000 0.000 0.286 215 I C -1.069 174.817 176.117 -0.386 0.000 1.002 215 I CA -0.887 60.329 61.300 -0.140 0.000 1.135 215 I CB 0.733 38.691 38.000 -0.071 0.000 1.288 215 I HN 0.439 nan 8.210 nan 0.000 0.448 216 Y N 5.101 125.072 120.300 -0.549 0.000 2.341 216 Y HA 0.798 5.348 4.550 0.000 0.000 0.337 216 Y C 0.345 175.855 175.900 -0.651 0.000 1.014 216 Y CA -0.595 57.032 58.100 -0.788 0.000 1.111 216 Y CB 1.902 39.382 38.460 -1.633 0.000 1.194 216 Y HN 0.635 nan 8.280 nan 0.000 0.462 217 A N 2.584 125.264 122.820 -0.233 0.000 2.567 217 A HA 0.711 5.031 4.320 0.000 0.000 0.291 217 A C -1.932 175.642 177.584 -0.018 0.000 1.048 217 A CA -1.022 50.962 52.037 -0.089 0.000 0.661 217 A CB 1.666 20.739 19.000 0.121 0.000 1.288 217 A HN 0.499 nan 8.150 nan 0.000 0.424 218 K N 0.668 121.082 120.400 0.023 0.000 2.426 218 K HA 0.676 4.996 4.320 0.000 0.000 0.254 218 K C -0.040 176.609 176.600 0.083 0.000 0.936 218 K CA 0.341 56.643 56.287 0.024 0.000 0.801 218 K CB 1.601 34.089 32.500 -0.020 0.000 1.139 218 K HN 1.137 nan 8.250 nan 0.000 0.424 219 S N 1.522 117.283 115.700 0.101 0.000 2.669 219 S HA 0.872 5.342 4.470 0.000 0.000 0.270 219 S C 0.167 174.885 174.600 0.197 0.000 1.225 219 S CA -0.373 57.923 58.200 0.159 0.000 0.991 219 S CB 1.473 64.757 63.200 0.139 0.000 0.987 219 S HN 0.759 nan 8.310 nan 0.000 0.552 220 G N -0.355 108.623 108.800 0.296 0.000 2.759 220 G HA2 0.490 4.450 3.960 0.000 0.000 0.297 220 G HA3 0.490 4.450 3.960 0.000 0.000 0.297 220 G C -2.302 172.882 174.900 0.473 0.000 1.434 220 G CA -0.616 44.711 45.100 0.378 0.000 0.980 220 G HN 0.710 nan 8.290 nan 0.000 0.531 221 W N 2.331 123.775 121.300 0.240 0.000 2.835 221 W HA 0.581 5.241 4.660 0.000 0.000 0.326 221 W C -0.212 176.418 176.519 0.185 0.000 1.024 221 W CA -1.657 55.797 57.345 0.183 0.000 1.267 221 W CB 1.519 31.061 29.460 0.135 0.000 1.267 221 W HN 0.918 nan 8.180 nan 0.000 0.412 222 G N 5.361 114.530 108.800 0.616 0.000 2.546 222 G HA2 0.360 4.320 3.960 0.000 0.000 0.320 222 G HA3 0.360 4.320 3.960 0.000 0.000 0.320 222 G C 0.418 175.539 174.900 0.368 0.000 0.984 222 G CA -0.366 44.970 45.100 0.393 0.000 1.183 222 G HN 0.518 nan 8.290 nan 0.000 0.443 223 M N 2.399 122.101 119.600 0.171 0.000 2.510 223 M HA 0.146 4.626 4.480 0.000 0.000 0.256 223 M C 2.092 178.426 176.300 0.057 0.000 1.132 223 M CA 0.463 55.800 55.300 0.063 0.000 1.105 223 M CB 0.805 33.283 32.600 -0.203 0.000 1.375 223 M HN 0.497 nan 8.290 nan 0.000 0.477 224 G N 0.803 109.633 108.800 0.050 0.000 3.327 224 G HA2 0.326 4.286 3.960 0.000 0.000 0.240 224 G HA3 0.326 4.286 3.960 0.000 0.000 0.240 224 G C -0.194 174.733 174.900 0.044 0.000 1.222 224 G CA 0.071 45.185 45.100 0.024 0.000 0.871 224 G HN 0.227 nan 8.290 nan 0.000 0.525 225 V N -0.836 119.128 119.914 0.083 0.000 3.159 225 V HA 0.794 4.914 4.120 0.000 0.000 0.308 225 V C -1.184 174.969 176.094 0.099 0.000 1.190 225 V CA -0.501 61.852 62.300 0.088 0.000 1.037 225 V CB 2.711 34.602 31.823 0.115 0.000 1.060 225 V HN 0.039 nan 8.190 nan 0.000 0.437 226 T N 5.129 119.733 114.554 0.083 0.000 2.928 226 T HA 0.585 4.935 4.350 0.000 0.000 0.296 226 T C -2.556 172.188 174.700 0.074 0.000 1.000 226 T CA -0.579 61.568 62.100 0.078 0.000 0.989 226 T CB 1.498 70.400 68.868 0.058 0.000 1.005 226 T HN 0.855 nan 8.240 nan 0.000 0.442 227 P HA 0.279 nan 4.420 nan 0.000 0.274 227 P C -0.745 176.620 177.300 0.109 0.000 1.256 227 P CA -0.658 62.492 63.100 0.084 0.000 0.795 227 P CB 0.861 32.601 31.700 0.066 0.000 1.038 228 Q N -0.208 119.663 119.800 0.119 0.000 2.288 228 Q HA 0.375 4.715 4.340 0.000 0.000 0.254 228 Q C -0.330 175.705 176.000 0.059 0.000 0.932 228 Q CA -0.513 55.394 55.803 0.173 0.000 0.902 228 Q CB 1.570 30.500 28.738 0.322 0.000 1.203 228 Q HN 0.263 nan 8.270 nan 0.000 0.415 229 V N 1.866 121.819 119.914 0.065 0.000 2.630 229 V HA 0.835 4.955 4.120 0.000 0.000 0.305 229 V C -0.283 175.687 176.094 -0.206 0.000 1.046 229 V CA -0.255 61.950 62.300 -0.158 0.000 0.934 229 V CB 1.641 33.361 31.823 -0.173 0.000 1.003 229 V HN 0.816 nan 8.190 nan 0.000 0.451 230 G N 4.626 113.172 108.800 -0.423 0.000 2.495 230 G HA2 0.658 4.618 3.960 0.000 0.000 0.318 230 G HA3 0.658 4.618 3.960 0.000 0.000 0.318 230 G C -1.892 172.827 174.900 -0.302 0.000 1.257 230 G CA -0.604 44.296 45.100 -0.334 0.000 0.962 230 G HN 0.749 nan 8.290 nan 0.000 0.483 231 W N 0.370 121.660 121.300 -0.016 0.000 2.962 231 W HA 0.676 5.336 4.660 -0.000 0.000 0.341 231 W C -0.993 175.562 176.519 0.060 0.000 1.155 231 W CA -0.889 56.476 57.345 0.034 0.000 1.165 231 W CB 2.739 32.245 29.460 0.077 0.000 1.435 231 W HN 0.446 nan 8.180 nan 0.000 0.546 232 L N 2.572 124.048 121.223 0.421 0.000 2.666 232 L HA 0.471 4.811 4.340 0.000 0.000 0.258 232 L C -0.991 176.128 176.870 0.415 0.000 0.991 232 L CA 0.043 55.082 54.840 0.332 0.000 0.916 232 L CB 1.083 43.286 42.059 0.241 0.000 1.199 232 L HN 0.323 nan 8.230 nan 0.000 0.439 233 T N 2.792 117.496 114.554 0.250 0.000 2.807 233 T HA 0.958 5.308 4.350 0.000 0.000 0.279 233 T C 0.169 174.782 174.700 -0.144 0.000 0.993 233 T CA 0.034 62.179 62.100 0.077 0.000 0.970 233 T CB 1.714 70.625 68.868 0.071 0.000 0.950 233 T HN 0.862 nan 8.240 nan 0.000 0.441 234 G N 1.564 109.986 108.800 -0.630 0.000 2.474 234 G HA2 0.599 4.559 3.960 0.000 0.000 0.234 234 G HA3 0.599 4.559 3.960 0.000 0.000 0.234 234 G C -2.383 172.138 174.900 -0.631 0.000 1.204 234 G CA -0.517 44.254 45.100 -0.549 0.000 0.939 234 G HN 0.892 nan 8.290 nan 0.000 0.491 235 W N -0.737 120.317 121.300 -0.410 0.000 3.161 235 W HA 0.650 5.310 4.660 0.000 0.000 0.314 235 W C -1.001 175.702 176.519 0.307 0.000 1.245 235 W CA -0.955 56.363 57.345 -0.045 0.000 1.191 235 W CB 0.749 30.175 29.460 -0.058 0.000 1.392 235 W HN 1.028 nan 8.180 nan 0.000 0.568 236 V N -0.220 120.008 119.914 0.523 0.000 2.483 236 V HA 0.613 4.733 4.120 0.000 0.000 0.295 236 V C -0.568 175.760 176.094 0.388 0.000 1.035 236 V CA -0.723 61.791 62.300 0.356 0.000 0.896 236 V CB 1.650 33.638 31.823 0.274 0.000 0.986 236 V HN 0.783 nan 8.190 nan 0.000 0.447 237 E N 3.507 123.906 120.200 0.332 0.000 2.092 237 E HA 0.361 4.711 4.350 0.000 0.000 0.271 237 E C -0.377 176.331 176.600 0.180 0.000 0.919 237 E CA -0.433 56.142 56.400 0.292 0.000 0.760 237 E CB 1.122 31.027 29.700 0.341 0.000 1.106 237 E HN 0.865 nan 8.360 nan 0.000 0.408 238 Q N 1.755 121.640 119.800 0.141 0.000 2.312 238 Q HA 0.295 4.635 4.340 0.000 0.000 0.236 238 Q C 1.061 177.106 176.000 0.075 0.000 0.965 238 Q CA -0.033 55.827 55.803 0.095 0.000 0.894 238 Q CB 1.348 30.137 28.738 0.086 0.000 1.225 238 Q HN 0.731 nan 8.270 nan 0.000 0.478 239 A N 2.344 125.197 122.820 0.054 0.000 1.903 239 A HA -0.309 4.011 4.320 0.000 0.000 0.219 239 A C 1.512 179.121 177.584 0.041 0.000 1.191 239 A CA 2.383 54.446 52.037 0.042 0.000 0.638 239 A CB -1.028 17.990 19.000 0.029 0.000 0.823 239 A HN 0.954 nan 8.150 nan 0.000 0.451 240 N N -1.029 117.695 118.700 0.041 0.000 2.635 240 N HA 0.225 4.965 4.740 0.000 0.000 0.191 240 N C 1.068 176.603 175.510 0.041 0.000 1.155 240 N CA 1.574 54.647 53.050 0.037 0.000 0.927 240 N CB -0.477 38.032 38.487 0.037 0.000 0.976 240 N HN 0.970 nan 8.380 nan 0.000 0.448 241 G N -0.611 108.219 108.800 0.050 0.000 2.225 241 G HA2 -0.391 3.569 3.960 0.000 0.000 0.254 241 G HA3 -0.391 3.569 3.960 0.000 0.000 0.254 241 G C 0.026 174.957 174.900 0.053 0.000 0.988 241 G CA 0.284 45.412 45.100 0.046 0.000 0.625 241 G HN 0.688 nan 8.290 nan 0.000 0.527 242 K N 1.217 121.658 120.400 0.068 0.000 2.401 242 K HA 0.411 4.731 4.320 0.000 0.000 0.278 242 K C 0.032 176.698 176.600 0.109 0.000 1.018 242 K CA 0.084 56.423 56.287 0.087 0.000 0.981 242 K CB 0.171 32.723 32.500 0.086 0.000 0.933 242 K HN 0.235 nan 8.250 nan 0.000 0.477 243 K N 5.008 125.473 120.400 0.108 0.000 2.265 243 K HA 0.345 4.665 4.320 0.000 0.000 0.267 243 K C -0.690 176.025 176.600 0.192 0.000 0.994 243 K CA -0.379 55.974 56.287 0.110 0.000 0.860 243 K CB 1.255 33.617 32.500 -0.230 0.000 1.099 243 K HN 0.485 nan 8.250 nan 0.000 0.448 244 I N 5.632 126.367 120.570 0.275 0.000 2.428 244 I HA 0.246 4.416 4.170 0.000 0.000 0.279 244 I C -2.344 174.007 176.117 0.391 0.000 1.040 244 I CA -2.483 58.989 61.300 0.287 0.000 1.171 244 I CB 1.230 39.382 38.000 0.255 0.000 1.312 244 I HN 0.266 nan 8.210 nan 0.000 0.470 245 P HA 0.305 nan 4.420 nan 0.000 0.272 245 P C -0.963 176.533 177.300 0.326 0.000 1.230 245 P CA 0.008 63.271 63.100 0.271 0.000 0.788 245 P CB 0.524 32.322 31.700 0.164 0.000 0.949 246 F N -2.357 117.758 119.950 0.275 0.000 2.693 246 F HA 0.747 5.274 4.527 0.000 0.000 0.309 246 F C -1.297 174.655 175.800 0.253 0.000 1.129 246 F CA -1.073 57.070 58.000 0.239 0.000 0.948 246 F CB 0.995 40.125 39.000 0.216 0.000 1.315 246 F HN 0.209 nan 8.300 nan 0.000 0.447 247 S N 2.880 118.884 115.700 0.507 0.000 2.720 247 S HA 0.603 5.073 4.470 0.000 0.000 0.278 247 S C -2.159 172.727 174.600 0.477 0.000 1.172 247 S CA -0.603 57.872 58.200 0.457 0.000 1.019 247 S CB 1.010 64.435 63.200 0.376 0.000 1.049 247 S HN 0.973 nan 8.310 nan 0.000 0.483 248 L N 5.410 126.921 121.223 0.480 0.000 2.295 248 L HA 0.697 5.037 4.340 0.000 0.000 0.285 248 L C -0.861 176.137 176.870 0.214 0.000 1.035 248 L CA -0.041 54.998 54.840 0.333 0.000 0.806 248 L CB 1.294 43.509 42.059 0.259 0.000 1.214 248 L HN 0.891 nan 8.230 nan 0.000 0.426 249 N N 6.680 125.385 118.700 0.008 0.000 2.336 249 N HA 0.599 5.339 4.740 0.000 0.000 0.290 249 N C -1.630 173.670 175.510 -0.351 0.000 1.058 249 N CA -0.376 52.423 53.050 -0.418 0.000 0.865 249 N CB 2.190 40.207 38.487 -0.784 0.000 1.581 249 N HN 0.845 nan 8.380 nan 0.000 0.480 250 L N -0.354 120.619 121.223 -0.418 0.000 2.630 250 L HA 0.656 4.996 4.340 0.000 0.000 0.258 250 L C -0.957 175.708 176.870 -0.342 0.000 1.072 250 L CA -0.877 53.799 54.840 -0.275 0.000 0.885 250 L CB 1.988 44.034 42.059 -0.021 0.000 1.502 250 L HN 0.465 nan 8.230 nan 0.000 0.406 251 E N 1.867 121.932 120.200 -0.225 0.000 2.167 251 E HA 0.346 4.696 4.350 0.000 0.000 0.284 251 E C -0.977 175.509 176.600 -0.191 0.000 1.016 251 E CA -0.858 55.431 56.400 -0.186 0.000 0.817 251 E CB 1.037 30.678 29.700 -0.097 0.000 1.080 251 E HN 0.458 nan 8.360 nan 0.000 0.397 252 M N 3.777 123.231 119.600 -0.244 0.000 2.180 252 M HA 0.262 4.742 4.480 0.000 0.000 0.358 252 M C -0.435 175.819 176.300 -0.077 0.000 1.233 252 M CA 0.108 55.208 55.300 -0.334 0.000 1.114 252 M CB 0.910 33.038 32.600 -0.786 0.000 1.594 252 M HN 0.351 nan 8.290 nan 0.000 0.467 253 K N 1.637 122.008 120.400 -0.049 0.000 2.270 253 K HA 0.434 4.755 4.320 0.000 0.000 0.255 253 K C -0.601 176.072 176.600 0.121 0.000 0.936 253 K CA -0.945 55.370 56.287 0.048 0.000 0.809 253 K CB 1.637 34.145 32.500 0.014 0.000 1.131 253 K HN 0.402 nan 8.250 nan 0.000 0.427 254 E N 0.323 120.619 120.200 0.160 0.000 2.452 254 E HA 0.090 4.440 4.350 0.000 0.000 0.261 254 E C 1.061 177.732 176.600 0.119 0.000 0.987 254 E CA 1.444 57.950 56.400 0.175 0.000 0.926 254 E CB 0.256 30.029 29.700 0.121 0.000 0.934 254 E HN 0.831 nan 8.360 nan 0.000 0.452 255 G N 1.869 110.747 108.800 0.130 0.000 2.157 255 G HA2 -0.308 3.652 3.960 0.000 0.000 0.239 255 G HA3 -0.308 3.652 3.960 0.000 0.000 0.239 255 G C 0.128 175.072 174.900 0.074 0.000 0.982 255 G CA 0.160 45.309 45.100 0.083 0.000 0.650 255 G HN 0.456 nan 8.290 nan 0.000 0.527 256 M N 1.665 121.326 119.600 0.102 0.000 2.404 256 M HA 0.659 5.139 4.480 0.000 0.000 0.338 256 M C 0.496 176.838 176.300 0.071 0.000 1.150 256 M CA -0.541 54.778 55.300 0.032 0.000 1.016 256 M CB 1.640 34.209 32.600 -0.052 0.000 1.672 256 M HN 0.234 nan 8.290 nan 0.000 0.448 257 S N 2.324 118.032 115.700 0.012 0.000 2.562 257 S HA 0.412 4.882 4.470 0.000 0.000 0.275 257 S C 1.156 175.743 174.600 -0.023 0.000 1.281 257 S CA -0.097 58.128 58.200 0.041 0.000 1.045 257 S CB 1.219 64.422 63.200 0.005 0.000 0.962 257 S HN 0.916 nan 8.310 nan 0.000 0.503 258 G N 2.210 111.067 108.800 0.095 0.000 2.470 258 G HA2 -0.162 3.798 3.960 0.000 0.000 0.220 258 G HA3 -0.162 3.798 3.960 0.000 0.000 0.220 258 G C 1.524 176.396 174.900 -0.047 0.000 1.121 258 G CA 0.857 45.981 45.100 0.039 0.000 0.766 258 G HN 0.977 nan 8.290 nan 0.000 0.553 259 S N 0.933 116.608 115.700 -0.042 0.000 2.507 259 S HA -0.070 4.400 4.470 0.000 0.000 0.235 259 S C 2.311 176.818 174.600 -0.154 0.000 0.988 259 S CA 0.912 59.062 58.200 -0.085 0.000 0.944 259 S CB -0.470 62.697 63.200 -0.055 0.000 0.762 259 S HN 0.661 nan 8.310 nan 0.000 0.526 260 I N -0.342 120.132 120.570 -0.161 0.000 2.315 260 I HA -0.073 4.097 4.170 0.000 0.000 0.248 260 I C 2.568 178.526 176.117 -0.266 0.000 1.117 260 I CA 0.859 62.037 61.300 -0.204 0.000 1.404 260 I CB -0.426 37.462 38.000 -0.188 0.000 1.071 260 I HN 0.073 nan 8.210 nan 0.000 0.419 261 R N 1.448 121.801 120.500 -0.245 0.000 2.083 261 R HA -0.148 4.192 4.340 0.000 0.000 0.237 261 R C 2.112 178.208 176.300 -0.340 0.000 1.137 261 R CA 2.315 58.270 56.100 -0.242 0.000 0.951 261 R CB -0.662 29.544 30.300 -0.157 0.000 0.851 261 R HN 0.473 nan 8.270 nan 0.000 0.434 262 N N 0.358 118.820 118.700 -0.398 0.000 2.142 262 N HA -0.140 4.600 4.740 0.000 0.000 0.186 262 N C 1.438 176.341 175.510 -1.012 0.000 1.023 262 N CA 1.289 53.870 53.050 -0.781 0.000 0.852 262 N CB -0.010 38.155 38.487 -0.536 0.000 0.998 262 N HN 0.331 nan 8.380 nan 0.000 0.424 263 E N 0.429 120.311 120.200 -0.530 0.000 2.047 263 E HA -0.099 4.251 4.350 0.000 0.000 0.191 263 E C 1.857 178.201 176.600 -0.427 0.000 0.987 263 E CA 0.832 57.002 56.400 -0.384 0.000 0.799 263 E CB -0.157 29.384 29.700 -0.264 0.000 0.752 263 E HN 0.363 nan 8.360 nan 0.000 0.449 264 I N 1.254 121.558 120.570 -0.444 0.000 2.226 264 I HA -0.258 3.913 4.170 0.000 0.000 0.245 264 I C 2.430 178.316 176.117 -0.384 0.000 1.100 264 I CA 1.194 62.211 61.300 -0.473 0.000 1.374 264 I CB -0.488 37.151 38.000 -0.602 0.000 1.057 264 I HN 0.120 nan 8.210 nan 0.000 0.413 265 T N 0.113 114.428 114.554 -0.399 0.000 2.708 265 T HA -0.204 4.146 4.350 0.000 0.000 0.266 265 T C 1.791 176.359 174.700 -0.220 0.000 1.037 265 T CA 1.593 63.496 62.100 -0.328 0.000 1.146 265 T CB -0.525 68.111 68.868 -0.388 0.000 0.865 265 T HN 0.353 nan 8.240 nan 0.000 0.435 266 Y N 1.409 121.554 120.300 -0.258 0.000 2.145 266 Y HA -0.101 4.449 4.550 0.000 0.000 0.286 266 Y C 2.738 178.503 175.900 -0.224 0.000 1.145 266 Y CA 0.529 58.491 58.100 -0.231 0.000 1.148 266 Y CB -0.176 38.170 38.460 -0.190 0.000 0.981 266 Y HN 0.134 nan 8.280 nan 0.000 0.507 267 K N 0.079 120.387 120.400 -0.153 0.000 2.097 267 K HA -0.133 4.187 4.320 0.000 0.000 0.206 267 K C 2.241 178.796 176.600 -0.075 0.000 1.049 267 K CA 1.535 57.643 56.287 -0.297 0.000 0.933 267 K CB -0.241 31.741 32.500 -0.864 0.000 0.717 267 K HN 0.144 nan 8.250 nan 0.000 0.442 268 S N 1.281 116.977 115.700 -0.006 0.000 2.355 268 S HA -0.092 4.378 4.470 0.000 0.000 0.222 268 S C 1.841 176.424 174.600 -0.027 0.000 1.031 268 S CA 0.840 59.103 58.200 0.105 0.000 0.993 268 S CB -0.160 63.081 63.200 0.069 0.000 0.859 268 S HN 0.080 nan 8.310 nan 0.000 0.453 269 L N 1.850 123.028 121.223 -0.075 0.000 2.042 269 L HA -0.066 4.274 4.340 0.000 0.000 0.210 269 L C 2.456 179.296 176.870 -0.050 0.000 1.076 269 L CA 1.710 56.497 54.840 -0.088 0.000 0.749 269 L CB -0.987 40.993 42.059 -0.130 0.000 0.893 269 L HN 0.410 nan 8.230 nan 0.000 0.432 270 E N -0.880 119.302 120.200 -0.030 0.000 2.072 270 E HA -0.233 4.117 4.350 0.000 0.000 0.190 270 E C 2.074 178.688 176.600 0.023 0.000 0.982 270 E CA 0.952 57.345 56.400 -0.011 0.000 0.803 270 E CB -0.178 29.511 29.700 -0.019 0.000 0.755 270 E HN 0.489 nan 8.360 nan 0.000 0.453 271 N N 0.771 119.504 118.700 0.055 0.000 2.223 271 N HA -0.162 4.578 4.740 0.000 0.000 0.185 271 N C 1.774 177.304 175.510 0.033 0.000 1.016 271 N CA 0.924 54.041 53.050 0.112 0.000 0.863 271 N CB -0.050 38.553 38.487 0.193 0.000 0.983 271 N HN 0.281 nan 8.380 nan 0.000 0.429 272 L N -0.320 120.828 121.223 -0.124 0.000 2.554 272 L HA 0.159 4.499 4.340 0.000 0.000 0.226 272 L C 1.311 178.113 176.870 -0.114 0.000 1.137 272 L CA 0.479 55.145 54.840 -0.291 0.000 0.863 272 L CB -0.208 41.671 42.059 -0.300 0.000 0.985 272 L HN 0.281 nan 8.230 nan 0.000 0.451 273 G N 0.110 108.896 108.800 -0.023 0.000 2.147 273 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 273 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 273 G C 0.774 175.679 174.900 0.008 0.000 1.005 273 G CA 0.254 45.362 45.100 0.014 0.000 0.713 273 G HN 0.207 nan 8.290 nan 0.000 0.515 274 I N 0.204 120.773 120.570 -0.001 0.000 2.406 274 I HA 0.177 4.347 4.170 0.000 0.000 0.249 274 I C 1.898 178.029 176.117 0.024 0.000 1.122 274 I CA 1.658 62.973 61.300 0.025 0.000 1.431 274 I CB -0.883 37.136 38.000 0.033 0.000 1.087 274 I HN 0.637 nan 8.210 nan 0.000 0.424 275 I N 0.000 120.568 120.570 -0.003 0.000 2.984 275 I HA 0.000 4.170 4.170 0.000 0.000 0.288 275 I CA 0.000 61.289 61.300 -0.019 0.000 1.566 275 I CB 0.000 37.966 38.000 -0.056 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494