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 2p1g_1_B DATA FIRST_RESID 27 DATA SEQUENCE LSNGLGFVDT PYKAGTLEVD DTEDLIINCD EVDCTTFVEY ALAMALCPQQ DATA SEQUENCE GDEMQEGDFA RNLQRIRYRD GKIDGYTSRL HYISDWINNA VRQGLLEDVT DATA SEQUENCE AAYSPFKQKL SLSYMSTHPE LYKSLKNSPE NVAQMAKYEK ALSGKEVHYL DATA SEQUENCE PKDKLEPDGL PWIKNGDIIA LTTNTPGLDV SHMGIAIYIK GQLHLLHASS DATA SEQUENCE KEGKVVVGKT ALSQMLKDRK SLTGIRVLRM 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 27 L HA 0.000 nan 4.340 nan 0.000 0.249 27 L C 0.000 176.943 176.870 0.121 0.000 1.165 27 L CA 0.000 54.902 54.840 0.103 0.000 0.813 27 L CB 0.000 42.117 42.059 0.097 0.000 0.961 28 S N 0.138 115.899 115.700 0.101 0.000 2.368 28 S HA -0.137 4.333 4.470 -0.001 0.000 0.225 28 S C 1.558 176.235 174.600 0.129 0.000 1.030 28 S CA 1.476 59.735 58.200 0.098 0.000 0.999 28 S CB -0.874 62.368 63.200 0.070 0.000 0.844 28 S HN 0.611 nan 8.310 nan 0.000 0.459 29 N N 2.338 121.123 118.700 0.141 0.000 2.069 29 N HA -0.078 4.662 4.740 -0.001 0.000 0.191 29 N C 2.036 177.757 175.510 0.352 0.000 1.031 29 N CA 1.527 54.697 53.050 0.201 0.000 0.852 29 N CB -1.085 37.512 38.487 0.184 0.000 1.018 29 N HN 0.632 nan 8.380 nan 0.000 0.423 30 G N 1.929 110.909 108.800 0.299 0.000 2.440 30 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.218 30 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.218 30 G C 1.716 176.946 174.900 0.549 0.000 1.154 30 G CA 0.352 45.714 45.100 0.436 0.000 0.767 30 G HN 0.197 nan 8.290 nan 0.000 0.552 31 L N 0.940 122.354 121.223 0.319 0.000 2.191 31 L HA 0.020 4.359 4.340 -0.001 0.000 0.212 31 L C 3.113 180.094 176.870 0.186 0.000 1.103 31 L CA 0.647 55.621 54.840 0.223 0.000 0.769 31 L CB -0.552 41.589 42.059 0.136 0.000 0.908 31 L HN 0.328 nan 8.230 nan 0.000 0.438 32 G N -0.300 108.609 108.800 0.182 0.000 2.485 32 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.221 32 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.221 32 G C 1.279 176.165 174.900 -0.024 0.000 1.115 32 G CA 0.555 45.679 45.100 0.040 0.000 0.751 32 G HN 0.318 nan 8.290 nan 0.000 0.567 33 F N 0.349 120.368 119.950 0.116 0.000 2.789 33 F HA 0.239 4.766 4.527 -0.001 0.000 0.300 33 F C 1.279 177.039 175.800 -0.066 0.000 1.132 33 F CA -0.509 57.525 58.000 0.056 0.000 1.404 33 F CB 0.237 39.325 39.000 0.148 0.000 1.114 33 F HN -0.219 nan 8.300 nan 0.000 0.584 34 V N 2.259 122.231 119.914 0.097 0.000 2.617 34 V HA -0.112 4.008 4.120 -0.001 0.000 0.304 34 V C 0.369 176.455 176.094 -0.014 0.000 1.040 34 V CA 0.764 63.066 62.300 0.003 0.000 1.149 34 V CB 0.216 32.045 31.823 0.011 0.000 0.914 34 V HN 0.486 nan 8.190 nan 0.000 0.487 35 D N 1.256 121.633 120.400 -0.038 0.000 2.704 35 D HA -0.136 4.503 4.640 -0.001 0.000 0.186 35 D C 0.647 176.938 176.300 -0.015 0.000 0.957 35 D CA 1.383 55.365 54.000 -0.030 0.000 1.011 35 D CB -1.343 39.443 40.800 -0.024 0.000 1.064 35 D HN 0.675 nan 8.370 nan 0.000 0.453 36 T N 2.947 117.505 114.554 0.006 0.000 2.902 36 T HA 0.318 4.668 4.350 -0.001 0.000 0.301 36 T C -2.313 172.406 174.700 0.031 0.000 1.012 36 T CA -0.482 61.643 62.100 0.043 0.000 1.151 36 T CB 1.211 70.174 68.868 0.159 0.000 0.946 36 T HN -0.044 nan 8.240 nan 0.000 0.542 37 P HA 0.085 nan 4.420 nan 0.000 0.269 37 P C -0.755 176.587 177.300 0.071 0.000 1.209 37 P CA -0.416 62.715 63.100 0.051 0.000 0.776 37 P CB 0.274 32.001 31.700 0.044 0.000 0.876 38 Y N 3.007 123.288 120.300 -0.031 0.000 2.346 38 Y HA 0.305 4.855 4.550 -0.000 0.000 0.330 38 Y C 0.471 176.369 175.900 -0.003 0.000 1.178 38 Y CA 0.463 58.546 58.100 -0.029 0.000 1.331 38 Y CB 0.679 39.105 38.460 -0.057 0.000 1.253 38 Y HN 0.239 nan 8.280 nan 0.000 0.529 39 K N 4.496 124.610 120.400 -0.477 0.000 2.550 39 K HA 0.686 5.005 4.320 -0.001 0.000 0.252 39 K C -1.722 174.627 176.600 -0.419 0.000 0.943 39 K CA -0.684 55.462 56.287 -0.235 0.000 0.806 39 K CB 1.233 33.692 32.500 -0.070 0.000 1.289 39 K HN 0.763 nan 8.250 nan 0.000 0.435 40 A N 1.387 124.111 122.820 -0.160 0.000 2.279 40 A HA 0.673 4.993 4.320 -0.001 0.000 0.303 40 A C 0.925 178.495 177.584 -0.024 0.000 1.108 40 A CA 0.401 52.386 52.037 -0.087 0.000 0.830 40 A CB 0.505 19.561 19.000 0.093 0.000 1.106 40 A HN 1.207 nan 8.150 nan 0.000 0.493 41 G N -0.037 108.763 108.800 0.000 0.000 2.148 41 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.254 41 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.254 41 G C 0.921 175.847 174.900 0.043 0.000 0.981 41 G CA 1.508 46.630 45.100 0.037 0.000 0.670 41 G HN 1.982 nan 8.290 nan 0.000 0.528 42 T N -1.377 113.192 114.554 0.025 0.000 2.881 42 T HA 0.100 4.450 4.350 -0.001 0.000 0.270 42 T C 2.177 176.929 174.700 0.086 0.000 1.068 42 T CA 1.386 63.518 62.100 0.052 0.000 1.131 42 T CB -0.128 68.775 68.868 0.059 0.000 0.871 42 T HN 0.460 nan 8.240 nan 0.000 0.479 43 L N 0.358 121.637 121.223 0.094 0.000 2.592 43 L HA 0.258 4.597 4.340 -0.001 0.000 0.227 43 L C 1.676 178.640 176.870 0.157 0.000 1.127 43 L CA 0.274 55.190 54.840 0.126 0.000 0.884 43 L CB -0.151 41.973 42.059 0.109 0.000 1.065 43 L HN 0.205 nan 8.230 nan 0.000 0.457 44 E N 0.065 120.347 120.200 0.137 0.000 2.501 44 E HA 0.004 4.353 4.350 -0.001 0.000 0.201 44 E C 1.910 178.567 176.600 0.094 0.000 1.016 44 E CA 0.325 56.807 56.400 0.137 0.000 0.920 44 E CB 0.321 30.095 29.700 0.122 0.000 1.023 44 E HN 0.361 nan 8.360 nan 0.000 0.474 45 V N -1.790 118.176 119.914 0.087 0.000 2.871 45 V HA -0.000 4.120 4.120 -0.001 0.000 0.256 45 V C 0.515 176.646 176.094 0.061 0.000 1.082 45 V CA 0.775 63.114 62.300 0.065 0.000 1.105 45 V CB -0.140 31.720 31.823 0.061 0.000 0.713 45 V HN -0.127 nan 8.190 nan 0.000 0.473 46 D N 0.344 120.789 120.400 0.075 0.000 2.326 46 D HA 0.301 4.940 4.640 -0.001 0.000 0.248 46 D C 0.350 176.689 176.300 0.065 0.000 1.001 46 D CA -0.429 53.611 54.000 0.067 0.000 0.961 46 D CB 1.705 42.549 40.800 0.074 0.000 1.183 46 D HN 0.080 nan 8.370 nan 0.000 0.502 47 D N -0.506 119.925 120.400 0.052 0.000 2.289 47 D HA -0.024 4.615 4.640 -0.001 0.000 0.207 47 D C 0.691 177.025 176.300 0.056 0.000 0.966 47 D CA 0.934 54.960 54.000 0.044 0.000 0.868 47 D CB 0.584 41.403 40.800 0.031 0.000 0.943 47 D HN 0.425 nan 8.370 nan 0.000 0.514 48 T N -1.519 113.076 114.554 0.068 0.000 2.912 48 T HA 0.448 4.797 4.350 -0.001 0.000 0.288 48 T C -0.288 174.477 174.700 0.108 0.000 1.030 48 T CA -0.937 61.212 62.100 0.080 0.000 1.020 48 T CB 2.937 71.840 68.868 0.058 0.000 1.056 48 T HN -0.303 nan 8.240 nan 0.000 0.480 49 E N 1.139 121.420 120.200 0.135 0.000 2.223 49 E HA 0.441 4.791 4.350 -0.001 0.000 0.282 49 E C -0.828 175.825 176.600 0.088 0.000 1.046 49 E CA 0.050 56.552 56.400 0.169 0.000 0.857 49 E CB 0.479 30.323 29.700 0.240 0.000 1.055 49 E HN 0.678 nan 8.360 nan 0.000 0.409 50 D N 2.761 123.220 120.400 0.099 0.000 2.615 50 D HA 0.197 4.836 4.640 -0.001 0.000 0.267 50 D C -1.538 174.820 176.300 0.096 0.000 1.236 50 D CA -0.774 53.242 54.000 0.027 0.000 0.839 50 D CB 1.004 41.819 40.800 0.025 0.000 1.380 50 D HN 0.392 nan 8.370 nan 0.000 0.433 51 L N 1.822 123.074 121.223 0.048 0.000 2.500 51 L HA 0.387 4.726 4.340 -0.001 0.000 0.272 51 L C -0.572 176.380 176.870 0.137 0.000 1.149 51 L CA 0.495 55.416 54.840 0.135 0.000 0.897 51 L CB -0.306 41.796 42.059 0.071 0.000 1.178 51 L HN 0.275 nan 8.230 nan 0.000 0.473 52 I N 6.699 127.377 120.570 0.179 0.000 2.378 52 I HA 0.328 4.498 4.170 -0.001 0.000 0.291 52 I C -0.433 175.812 176.117 0.214 0.000 0.992 52 I CA -0.393 61.007 61.300 0.166 0.000 1.154 52 I CB 1.369 39.466 38.000 0.161 0.000 1.315 52 I HN 0.482 nan 8.210 nan 0.000 0.448 53 I N 6.185 126.862 120.570 0.177 0.000 2.371 53 I HA 0.264 4.433 4.170 -0.001 0.000 0.282 53 I C -0.200 175.970 176.117 0.088 0.000 1.031 53 I CA -0.161 61.246 61.300 0.178 0.000 1.180 53 I CB 0.786 38.890 38.000 0.174 0.000 1.336 53 I HN 0.589 nan 8.210 nan 0.000 0.467 54 N N 5.512 124.275 118.700 0.105 0.000 2.746 54 N HA 0.239 4.979 4.740 -0.001 0.000 0.250 54 N C 0.278 175.788 175.510 0.000 0.000 1.146 54 N CA -0.447 52.644 53.050 0.069 0.000 0.828 54 N CB 0.909 39.478 38.487 0.137 0.000 1.158 54 N HN 0.619 nan 8.380 nan 0.000 0.519 55 C N 0.922 120.122 119.300 -0.166 0.000 2.626 55 C HA 0.125 4.584 4.460 -0.001 0.000 0.266 55 C C 1.450 176.513 174.990 0.120 0.000 1.317 55 C CA -0.148 58.831 59.018 -0.066 0.000 1.716 55 C CB -0.806 26.841 27.740 -0.155 0.000 1.819 55 C HN 0.700 nan 8.230 nan 0.000 0.578 56 D N 1.058 121.492 120.400 0.057 0.000 2.333 56 D HA 0.040 4.680 4.640 -0.001 0.000 0.208 56 D C 0.391 176.735 176.300 0.074 0.000 0.984 56 D CA 0.839 54.867 54.000 0.046 0.000 0.873 56 D CB 0.189 40.996 40.800 0.012 0.000 0.935 56 D HN 0.637 nan 8.370 nan 0.000 0.521 57 E N 0.280 120.538 120.200 0.098 0.000 2.274 57 E HA 0.392 4.742 4.350 -0.001 0.000 0.269 57 E C -0.875 175.773 176.600 0.080 0.000 0.891 57 E CA -0.630 55.808 56.400 0.064 0.000 0.784 57 E CB 2.953 32.673 29.700 0.033 0.000 1.225 57 E HN -0.144 nan 8.360 nan 0.000 0.412 58 V N -0.677 119.245 119.914 0.013 0.000 3.040 58 V HA 0.702 4.822 4.120 -0.001 0.000 0.312 58 V C -0.779 175.134 176.094 -0.302 0.000 1.115 58 V CA -0.977 61.322 62.300 -0.001 0.000 0.998 58 V CB 1.978 33.887 31.823 0.143 0.000 1.042 58 V HN 0.709 nan 8.190 nan 0.000 0.433 59 D N 0.684 120.916 120.400 -0.280 0.000 2.616 59 D HA 0.350 4.989 4.640 -0.001 0.000 0.260 59 D C 1.265 177.528 176.300 -0.062 0.000 1.158 59 D CA 0.092 53.855 54.000 -0.395 0.000 1.085 59 D CB 0.909 41.504 40.800 -0.342 0.000 1.222 59 D HN 0.878 nan 8.370 nan 0.000 0.626 60 C N -2.064 117.278 119.300 0.069 0.000 2.435 60 C HA -0.022 4.437 4.460 -0.001 0.000 0.279 60 C C 2.178 177.180 174.990 0.020 0.000 1.321 60 C CA 1.059 60.165 59.018 0.147 0.000 1.752 60 C CB -1.521 26.340 27.740 0.202 0.000 1.959 60 C HN 0.643 nan 8.230 nan 0.000 0.500 61 T N 1.849 116.333 114.554 -0.117 0.000 2.852 61 T HA -0.074 4.275 4.350 -0.001 0.000 0.256 61 T C 2.120 176.631 174.700 -0.315 0.000 1.038 61 T CA 2.321 64.246 62.100 -0.293 0.000 1.141 61 T CB -0.635 68.016 68.868 -0.362 0.000 0.869 61 T HN 0.856 nan 8.240 nan 0.000 0.439 62 T N 1.106 115.489 114.554 -0.284 0.000 2.821 62 T HA -0.113 4.237 4.350 -0.001 0.000 0.267 62 T C 1.782 176.149 174.700 -0.555 0.000 1.046 62 T CA 0.820 62.618 62.100 -0.504 0.000 1.139 62 T CB -0.799 67.828 68.868 -0.403 0.000 0.871 62 T HN 0.241 nan 8.240 nan 0.000 0.454 63 F N 2.685 122.408 119.950 -0.378 0.000 2.065 63 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 63 F C 2.186 177.756 175.800 -0.383 0.000 1.112 63 F CA 1.083 58.839 58.000 -0.408 0.000 1.212 63 F CB -0.978 37.852 39.000 -0.284 0.000 0.975 63 F HN 0.068 nan 8.300 nan 0.000 0.476 64 V N 0.759 120.296 119.914 -0.630 0.000 2.427 64 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 64 V C 2.331 178.252 176.094 -0.289 0.000 1.051 64 V CA 2.187 64.128 62.300 -0.598 0.000 1.048 64 V CB -0.731 30.861 31.823 -0.384 0.000 0.666 64 V HN 0.377 nan 8.190 nan 0.000 0.456 65 E N -0.659 119.398 120.200 -0.238 0.000 2.051 65 E HA -0.227 4.122 4.350 -0.001 0.000 0.192 65 E C 2.226 178.810 176.600 -0.027 0.000 0.991 65 E CA 1.731 58.084 56.400 -0.078 0.000 0.799 65 E CB -0.263 29.339 29.700 -0.163 0.000 0.748 65 E HN 0.667 nan 8.360 nan 0.000 0.449 66 Y N 0.647 120.969 120.300 0.036 0.000 2.181 66 Y HA -0.154 4.396 4.550 -0.001 0.000 0.288 66 Y C 2.434 178.483 175.900 0.249 0.000 1.146 66 Y CA 0.752 59.002 58.100 0.250 0.000 1.164 66 Y CB -1.078 37.575 38.460 0.321 0.000 0.982 66 Y HN 0.039 nan 8.280 nan 0.000 0.515 67 A N -0.073 122.810 122.820 0.104 0.000 1.908 67 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 67 A C 2.274 179.932 177.584 0.124 0.000 1.181 67 A CA 1.771 53.864 52.037 0.093 0.000 0.627 67 A CB -1.117 17.737 19.000 -0.243 0.000 0.818 67 A HN 0.391 nan 8.150 nan 0.000 0.445 68 L N -0.273 120.992 121.223 0.071 0.000 2.027 68 L HA -0.025 4.315 4.340 -0.001 0.000 0.206 68 L C 2.689 179.642 176.870 0.139 0.000 1.074 68 L CA 2.220 57.112 54.840 0.087 0.000 0.745 68 L CB -0.940 41.162 42.059 0.071 0.000 0.898 68 L HN 0.343 nan 8.230 nan 0.000 0.433 69 A N -0.660 122.279 122.820 0.200 0.000 1.908 69 A HA -0.248 4.072 4.320 -0.001 0.000 0.218 69 A C 2.255 180.083 177.584 0.406 0.000 1.181 69 A CA 2.254 54.430 52.037 0.231 0.000 0.627 69 A CB -0.556 18.523 19.000 0.133 0.000 0.818 69 A HN 0.556 nan 8.150 nan 0.000 0.445 70 M N -0.621 119.267 119.600 0.480 0.000 2.099 70 M HA -0.105 4.375 4.480 -0.001 0.000 0.262 70 M C 2.530 178.943 176.300 0.188 0.000 1.067 70 M CA 1.475 56.960 55.300 0.309 0.000 1.124 70 M CB -0.443 32.276 32.600 0.197 0.000 1.353 70 M HN 0.435 nan 8.290 nan 0.000 0.410 71 A N 0.347 123.264 122.820 0.162 0.000 2.019 71 A HA -0.085 4.235 4.320 -0.001 0.000 0.219 71 A C 2.050 179.689 177.584 0.092 0.000 1.164 71 A CA 1.281 53.384 52.037 0.109 0.000 0.644 71 A CB -0.905 18.151 19.000 0.093 0.000 0.805 71 A HN 0.474 nan 8.150 nan 0.000 0.449 72 L N -0.556 120.728 121.223 0.102 0.000 2.478 72 L HA -0.044 4.295 4.340 -0.001 0.000 0.223 72 L C 0.614 177.531 176.870 0.078 0.000 1.140 72 L CA -0.426 54.459 54.840 0.074 0.000 0.842 72 L CB -0.472 41.623 42.059 0.059 0.000 0.953 72 L HN 0.320 nan 8.230 nan 0.000 0.452 73 C N 0.361 119.724 119.300 0.105 0.000 2.604 73 C HA 0.277 4.737 4.460 -0.001 0.000 0.396 73 C C -1.591 173.438 174.990 0.065 0.000 1.282 73 C CA -1.330 57.745 59.018 0.096 0.000 2.292 73 C CB 0.086 27.901 27.740 0.125 0.000 2.633 73 C HN 0.107 nan 8.230 nan 0.000 0.620 74 P HA 0.135 nan 4.420 nan 0.000 0.269 74 P C -0.057 177.263 177.300 0.034 0.000 1.209 74 P CA 0.282 63.405 63.100 0.038 0.000 0.776 74 P CB 0.368 32.087 31.700 0.032 0.000 0.876 75 Q N -0.085 119.731 119.800 0.027 0.000 2.319 75 Q HA 0.064 4.403 4.340 -0.001 0.000 0.209 75 Q C 0.129 176.138 176.000 0.016 0.000 0.884 75 Q CA 0.138 55.954 55.803 0.022 0.000 0.938 75 Q CB 0.455 29.206 28.738 0.022 0.000 1.098 75 Q HN 0.524 nan 8.270 nan 0.000 0.517 76 Q N -0.089 119.721 119.800 0.016 0.000 2.267 76 Q HA 0.167 4.507 4.340 -0.001 0.000 0.255 76 Q C 0.981 176.988 176.000 0.012 0.000 0.923 76 Q CA 0.060 55.870 55.803 0.013 0.000 0.925 76 Q CB 1.469 30.214 28.738 0.013 0.000 1.195 76 Q HN 0.266 nan 8.270 nan 0.000 0.417 77 G N 3.132 111.937 108.800 0.009 0.000 2.469 77 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.219 77 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.219 77 G C 0.723 175.628 174.900 0.010 0.000 1.150 77 G CA 1.281 46.386 45.100 0.008 0.000 0.763 77 G HN 0.709 nan 8.290 nan 0.000 0.561 78 D N 0.030 120.436 120.400 0.009 0.000 2.349 78 D HA 0.040 4.680 4.640 -0.001 0.000 0.224 78 D C 1.689 177.996 176.300 0.012 0.000 1.029 78 D CA 0.405 54.410 54.000 0.010 0.000 0.879 78 D CB -0.232 40.573 40.800 0.008 0.000 0.906 78 D HN 0.465 nan 8.370 nan 0.000 0.528 79 E N -0.557 119.651 120.200 0.014 0.000 2.452 79 E HA 0.162 4.511 4.350 -0.001 0.000 0.197 79 E C 0.415 177.027 176.600 0.020 0.000 1.022 79 E CA -0.209 56.200 56.400 0.016 0.000 0.890 79 E CB 0.218 29.929 29.700 0.017 0.000 0.918 79 E HN 0.296 nan 8.360 nan 0.000 0.496 80 M N 1.710 121.323 119.600 0.021 0.000 2.239 80 M HA 0.061 4.541 4.480 -0.001 0.000 0.348 80 M C 0.001 176.317 176.300 0.026 0.000 1.239 80 M CA 0.934 56.250 55.300 0.027 0.000 1.114 80 M CB 0.609 33.224 32.600 0.024 0.000 1.641 80 M HN -0.102 nan 8.290 nan 0.000 0.453 81 Q N 1.376 121.195 119.800 0.033 0.000 2.413 81 Q HA 0.283 4.622 4.340 -0.001 0.000 0.276 81 Q C -0.962 175.061 176.000 0.039 0.000 1.099 81 Q CA -0.849 54.972 55.803 0.031 0.000 0.814 81 Q CB 2.539 31.293 28.738 0.027 0.000 1.379 81 Q HN 0.571 nan 8.270 nan 0.000 0.436 82 E N 0.180 120.400 120.200 0.033 0.000 2.493 82 E HA 0.078 4.428 4.350 -0.001 0.000 0.255 82 E C 0.416 177.042 176.600 0.044 0.000 0.999 82 E CA 1.077 57.499 56.400 0.037 0.000 0.934 82 E CB -0.005 29.712 29.700 0.027 0.000 0.940 82 E HN 0.838 nan 8.360 nan 0.000 0.473 83 G N 4.612 113.450 108.800 0.063 0.000 2.143 83 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.248 83 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.248 83 G C 0.550 175.494 174.900 0.074 0.000 0.991 83 G CA 0.317 45.459 45.100 0.070 0.000 0.689 83 G HN 0.725 nan 8.290 nan 0.000 0.522 84 D N -0.405 120.049 120.400 0.091 0.000 2.106 84 D HA -0.119 4.520 4.640 -0.001 0.000 0.191 84 D C 1.918 178.294 176.300 0.127 0.000 0.997 84 D CA 1.535 55.591 54.000 0.093 0.000 0.834 84 D CB -0.280 40.579 40.800 0.099 0.000 0.956 84 D HN 0.502 nan 8.370 nan 0.000 0.448 85 F N 1.509 121.485 119.950 0.042 0.000 2.102 85 F HA -0.136 4.391 4.527 -0.001 0.000 0.298 85 F C 2.170 178.015 175.800 0.075 0.000 1.105 85 F CA 1.750 59.786 58.000 0.061 0.000 1.239 85 F CB -0.492 38.544 39.000 0.060 0.000 0.991 85 F HN -0.056 nan 8.300 nan 0.000 0.474 86 A N 0.651 123.390 122.820 -0.136 0.000 1.930 86 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 86 A C 2.384 179.875 177.584 -0.154 0.000 1.175 86 A CA 1.499 53.401 52.037 -0.226 0.000 0.627 86 A CB -0.694 18.287 19.000 -0.033 0.000 0.815 86 A HN 0.464 nan 8.150 nan 0.000 0.443 87 R N -0.369 120.087 120.500 -0.073 0.000 2.066 87 R HA -0.106 4.233 4.340 -0.001 0.000 0.232 87 R C 1.889 178.151 176.300 -0.063 0.000 1.131 87 R CA 1.422 57.494 56.100 -0.048 0.000 0.955 87 R CB -0.380 29.910 30.300 -0.016 0.000 0.851 87 R HN 0.517 nan 8.270 nan 0.000 0.432 88 N N 1.165 119.824 118.700 -0.070 0.000 2.069 88 N HA -0.188 4.552 4.740 -0.001 0.000 0.191 88 N C 1.776 177.223 175.510 -0.105 0.000 1.031 88 N CA 0.999 54.010 53.050 -0.066 0.000 0.852 88 N CB -0.416 38.062 38.487 -0.015 0.000 1.018 88 N HN 0.089 nan 8.380 nan 0.000 0.423 89 L N 1.705 122.807 121.223 -0.203 0.000 2.042 89 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 89 L C 2.376 179.213 176.870 -0.054 0.000 1.076 89 L CA 1.723 56.458 54.840 -0.175 0.000 0.749 89 L CB -0.816 41.042 42.059 -0.334 0.000 0.893 89 L HN 0.228 nan 8.230 nan 0.000 0.432 90 Q N -0.792 118.995 119.800 -0.022 0.000 2.124 90 Q HA -0.231 4.109 4.340 -0.001 0.000 0.202 90 Q C 2.320 178.368 176.000 0.081 0.000 0.977 90 Q CA 1.699 57.562 55.803 0.101 0.000 0.850 90 Q CB -0.051 28.702 28.738 0.025 0.000 0.901 90 Q HN 0.504 nan 8.270 nan 0.000 0.429 91 R N -0.328 120.162 120.500 -0.016 0.000 2.115 91 R HA -0.058 4.282 4.340 -0.001 0.000 0.230 91 R C 2.147 178.371 176.300 -0.128 0.000 1.111 91 R CA 1.202 57.268 56.100 -0.057 0.000 0.976 91 R CB -0.077 30.180 30.300 -0.072 0.000 0.870 91 R HN 0.350 nan 8.270 nan 0.000 0.445 92 I N -0.242 120.238 120.570 -0.150 0.000 2.333 92 I HA -0.172 3.998 4.170 -0.001 0.000 0.246 92 I C 2.633 178.579 176.117 -0.284 0.000 1.106 92 I CA 0.974 62.106 61.300 -0.279 0.000 1.411 92 I CB -0.076 37.819 38.000 -0.176 0.000 1.082 92 I HN 0.055 nan 8.210 nan 0.000 0.420 93 R N -0.276 120.129 120.500 -0.159 0.000 2.173 93 R HA 0.005 4.344 4.340 -0.001 0.000 0.208 93 R C -0.236 175.721 176.300 -0.571 0.000 1.035 93 R CA 0.521 56.450 56.100 -0.285 0.000 1.004 93 R CB 0.274 30.357 30.300 -0.362 0.000 0.917 93 R HN 0.140 nan 8.270 nan 0.000 0.462 94 Y N 0.384 120.611 120.300 -0.122 0.000 2.409 94 Y HA 0.337 4.887 4.550 -0.001 0.000 0.339 94 Y C -0.211 175.603 175.900 -0.144 0.000 1.033 94 Y CA -1.173 56.849 58.100 -0.131 0.000 1.094 94 Y CB 1.123 39.526 38.460 -0.095 0.000 1.210 94 Y HN -0.122 nan 8.280 nan 0.000 0.456 95 R N 3.169 123.667 120.500 -0.003 0.000 2.473 95 R HA -0.070 4.270 4.340 -0.001 0.000 0.315 95 R C -0.448 175.842 176.300 -0.017 0.000 0.972 95 R CA 0.659 56.722 56.100 -0.061 0.000 1.047 95 R CB -0.249 29.988 30.300 -0.105 0.000 0.932 95 R HN 0.889 nan 8.270 nan 0.000 0.411 96 D N 3.240 123.614 120.400 -0.043 0.000 2.983 96 D HA -0.207 4.433 4.640 -0.001 0.000 0.225 96 D C 0.679 176.967 176.300 -0.020 0.000 1.174 96 D CA 1.562 55.542 54.000 -0.033 0.000 0.831 96 D CB -1.251 39.539 40.800 -0.018 0.000 1.104 96 D HN 1.036 nan 8.370 nan 0.000 0.421 97 G N -0.007 108.792 108.800 -0.001 0.000 2.179 97 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.257 97 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.257 97 G C 0.086 174.985 174.900 -0.002 0.000 1.010 97 G CA 0.823 45.934 45.100 0.017 0.000 0.736 97 G HN 0.459 nan 8.290 nan 0.000 0.513 98 K N 0.041 120.445 120.400 0.006 0.000 2.339 98 K HA 0.545 4.864 4.320 -0.001 0.000 0.264 98 K C 0.287 176.820 176.600 -0.111 0.000 0.986 98 K CA -0.812 55.445 56.287 -0.051 0.000 0.866 98 K CB 1.538 34.026 32.500 -0.020 0.000 1.103 98 K HN 0.233 nan 8.250 nan 0.000 0.441 99 I N 2.640 123.045 120.570 -0.275 0.000 2.337 99 I HA 0.075 4.245 4.170 -0.001 0.000 0.291 99 I C -0.166 175.853 176.117 -0.164 0.000 1.046 99 I CA 0.130 61.166 61.300 -0.440 0.000 1.324 99 I CB 0.517 38.125 38.000 -0.653 0.000 1.409 99 I HN 0.549 nan 8.210 nan 0.000 0.494 100 D N 6.024 126.393 120.400 -0.052 0.000 2.668 100 D HA 0.389 5.028 4.640 -0.001 0.000 0.247 100 D C -0.037 176.314 176.300 0.085 0.000 1.268 100 D CA 0.369 54.381 54.000 0.019 0.000 0.842 100 D CB 0.726 41.546 40.800 0.033 0.000 1.399 100 D HN 0.820 nan 8.370 nan 0.000 0.530 101 G N 1.619 110.479 108.800 0.099 0.000 2.795 101 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.664 101 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.664 101 G C 0.520 175.576 174.900 0.259 0.000 1.381 101 G CA -0.159 45.044 45.100 0.171 0.000 0.853 101 G HN 0.338 nan 8.290 nan 0.000 0.545 102 Y N 0.547 120.951 120.300 0.174 0.000 2.207 102 Y HA -0.136 4.413 4.550 -0.001 0.000 0.287 102 Y C 3.153 179.246 175.900 0.323 0.000 1.156 102 Y CA 3.450 61.691 58.100 0.236 0.000 1.182 102 Y CB -0.254 38.314 38.460 0.180 0.000 0.979 102 Y HN 1.074 nan 8.280 nan 0.000 0.521 103 T N -2.668 112.044 114.554 0.264 0.000 3.148 103 T HA -0.035 4.315 4.350 -0.001 0.000 0.253 103 T C 1.781 176.567 174.700 0.142 0.000 1.134 103 T CA 0.663 62.897 62.100 0.223 0.000 1.051 103 T CB -0.748 68.334 68.868 0.357 0.000 0.959 103 T HN 0.438 nan 8.240 nan 0.000 0.525 104 S N 0.110 115.887 115.700 0.128 0.000 2.496 104 S HA 0.158 4.627 4.470 -0.001 0.000 0.224 104 S C 1.043 175.661 174.600 0.030 0.000 0.996 104 S CA -0.554 57.711 58.200 0.109 0.000 0.927 104 S CB -0.402 62.906 63.200 0.180 0.000 0.774 104 S HN 0.532 nan 8.310 nan 0.000 0.524 105 R N 0.951 121.354 120.500 -0.161 0.000 2.543 105 R HA 0.320 4.660 4.340 -0.001 0.000 0.277 105 R C -0.660 175.188 176.300 -0.754 0.000 1.074 105 R CA -0.311 55.397 56.100 -0.655 0.000 1.076 105 R CB 0.250 30.058 30.300 -0.820 0.000 0.993 105 R HN 0.352 nan 8.270 nan 0.000 0.459 106 L N 6.220 127.110 121.223 -0.555 0.000 2.384 106 L HA 0.080 4.420 4.340 -0.001 0.000 0.258 106 L C 1.138 177.851 176.870 -0.263 0.000 1.266 106 L CA -0.285 54.372 54.840 -0.306 0.000 1.162 106 L CB -0.019 41.994 42.059 -0.077 0.000 1.375 106 L HN 0.708 nan 8.230 nan 0.000 0.420 107 H N 0.892 119.859 119.070 -0.171 0.000 2.389 107 H HA -0.053 4.503 4.556 -0.001 0.000 0.299 107 H C 0.062 175.244 175.328 -0.244 0.000 1.081 107 H CA 1.002 56.900 56.048 -0.250 0.000 1.345 107 H CB -0.005 29.540 29.762 -0.362 0.000 1.393 107 H HN 0.314 nan 8.280 nan 0.000 0.520 108 Y N 0.779 121.107 120.300 0.047 0.000 2.316 108 Y HA 0.007 4.557 4.550 -0.001 0.000 0.331 108 Y C 1.637 177.555 175.900 0.028 0.000 1.083 108 Y CA -0.561 57.557 58.100 0.031 0.000 1.206 108 Y CB 0.806 39.292 38.460 0.044 0.000 1.195 108 Y HN -0.044 nan 8.280 nan 0.000 0.497 109 I N 0.837 121.491 120.570 0.139 0.000 2.361 109 I HA -0.270 3.899 4.170 -0.001 0.000 0.251 109 I C 1.959 178.193 176.117 0.196 0.000 1.133 109 I CA 1.205 62.559 61.300 0.089 0.000 1.413 109 I CB -1.179 36.790 38.000 -0.052 0.000 1.073 109 I HN 0.598 nan 8.210 nan 0.000 0.424 110 S N 0.462 116.264 115.700 0.170 0.000 2.382 110 S HA -0.200 4.270 4.470 -0.001 0.000 0.228 110 S C 1.740 176.417 174.600 0.127 0.000 1.027 110 S CA 1.419 59.697 58.200 0.129 0.000 0.991 110 S CB -0.192 63.051 63.200 0.072 0.000 0.823 110 S HN 0.441 nan 8.310 nan 0.000 0.469 111 D N -0.105 120.378 120.400 0.139 0.000 2.123 111 D HA -0.074 4.566 4.640 -0.001 0.000 0.200 111 D C 1.485 177.837 176.300 0.086 0.000 0.976 111 D CA 0.656 54.703 54.000 0.079 0.000 0.831 111 D CB -0.216 40.618 40.800 0.057 0.000 0.974 111 D HN 0.527 nan 8.370 nan 0.000 0.469 112 W N 1.217 122.479 121.300 -0.064 0.000 2.335 112 W HA -0.154 4.506 4.660 -0.000 0.000 0.311 112 W C 2.176 178.656 176.519 -0.065 0.000 1.213 112 W CA 1.437 58.726 57.345 -0.094 0.000 1.274 112 W CB -0.385 29.014 29.460 -0.103 0.000 1.148 112 W HN -0.078 nan 8.180 nan 0.000 0.498 113 I N 0.919 121.678 120.570 0.314 0.000 2.163 113 I HA -0.404 3.765 4.170 -0.001 0.000 0.243 113 I C 2.151 178.255 176.117 -0.022 0.000 1.085 113 I CA 1.664 63.052 61.300 0.147 0.000 1.347 113 I CB -0.832 37.292 38.000 0.207 0.000 1.044 113 I HN 0.041 nan 8.210 nan 0.000 0.408 114 N N 0.867 119.568 118.700 0.002 0.000 2.166 114 N HA -0.212 4.528 4.740 -0.001 0.000 0.186 114 N C 1.616 177.075 175.510 -0.085 0.000 1.019 114 N CA 1.432 54.465 53.050 -0.029 0.000 0.856 114 N CB -0.730 37.754 38.487 -0.006 0.000 0.993 114 N HN 0.370 nan 8.380 nan 0.000 0.426 115 N N 0.751 119.370 118.700 -0.135 0.000 2.084 115 N HA -0.072 4.668 4.740 -0.001 0.000 0.190 115 N C 1.533 176.898 175.510 -0.242 0.000 1.030 115 N CA 1.574 54.511 53.050 -0.188 0.000 0.849 115 N CB -0.250 38.093 38.487 -0.240 0.000 1.012 115 N HN 0.208 nan 8.380 nan 0.000 0.423 116 A N -0.129 122.474 122.820 -0.362 0.000 1.933 116 A HA -0.068 4.251 4.320 -0.001 0.000 0.218 116 A C 2.382 179.843 177.584 -0.206 0.000 1.175 116 A CA 1.537 53.348 52.037 -0.377 0.000 0.628 116 A CB -0.843 17.813 19.000 -0.574 0.000 0.814 116 A HN 0.207 nan 8.150 nan 0.000 0.444 117 V N -0.000 119.827 119.914 -0.145 0.000 2.358 117 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 117 V C 2.666 178.715 176.094 -0.074 0.000 1.047 117 V CA 2.302 64.553 62.300 -0.083 0.000 1.035 117 V CB -0.765 31.030 31.823 -0.047 0.000 0.658 117 V HN 0.671 nan 8.190 nan 0.000 0.452 118 R N 0.503 120.954 120.500 -0.080 0.000 2.096 118 R HA -0.122 4.217 4.340 -0.001 0.000 0.235 118 R C 2.105 178.364 176.300 -0.068 0.000 1.127 118 R CA 1.493 57.554 56.100 -0.064 0.000 0.968 118 R CB -0.474 29.789 30.300 -0.061 0.000 0.861 118 R HN 0.446 nan 8.270 nan 0.000 0.440 119 Q N -0.427 119.317 119.800 -0.093 0.000 2.472 119 Q HA 0.115 4.455 4.340 -0.001 0.000 0.208 119 Q C 0.720 176.677 176.000 -0.073 0.000 0.958 119 Q CA 0.991 56.741 55.803 -0.088 0.000 0.932 119 Q CB 0.363 29.030 28.738 -0.119 0.000 1.007 119 Q HN 0.655 nan 8.270 nan 0.000 0.508 120 G N 0.910 109.668 108.800 -0.069 0.000 2.147 120 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.244 120 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.244 120 G C 0.651 175.519 174.900 -0.053 0.000 1.005 120 G CA 0.541 45.611 45.100 -0.051 0.000 0.713 120 G HN 0.392 nan 8.290 nan 0.000 0.515 121 L N -1.505 119.670 121.223 -0.081 0.000 2.357 121 L HA 0.468 4.808 4.340 -0.001 0.000 0.211 121 L C 1.291 178.120 176.870 -0.067 0.000 1.075 121 L CA 0.558 55.350 54.840 -0.081 0.000 0.830 121 L CB 0.062 42.043 42.059 -0.130 0.000 0.996 121 L HN 0.205 nan 8.230 nan 0.000 0.467 122 L N -0.128 121.049 121.223 -0.077 0.000 2.371 122 L HA 0.383 4.723 4.340 -0.001 0.000 0.262 122 L C -0.733 176.127 176.870 -0.017 0.000 1.006 122 L CA -0.683 54.135 54.840 -0.038 0.000 0.818 122 L CB 2.512 44.541 42.059 -0.050 0.000 1.354 122 L HN 0.046 nan 8.230 nan 0.000 0.415 123 E N -0.285 119.925 120.200 0.017 0.000 2.207 123 E HA 0.287 4.636 4.350 -0.001 0.000 0.270 123 E C -1.362 175.270 176.600 0.053 0.000 0.927 123 E CA -0.857 55.558 56.400 0.026 0.000 0.799 123 E CB 2.388 32.108 29.700 0.034 0.000 1.172 123 E HN 0.335 nan 8.360 nan 0.000 0.404 124 D N 3.346 123.772 120.400 0.043 0.000 2.393 124 D HA 0.068 4.708 4.640 -0.001 0.000 0.232 124 D C 0.598 176.943 176.300 0.074 0.000 1.192 124 D CA -0.353 53.685 54.000 0.064 0.000 0.882 124 D CB 1.399 42.224 40.800 0.041 0.000 1.038 124 D HN 0.358 nan 8.370 nan 0.000 0.499 125 V N 3.338 123.337 119.914 0.141 0.000 2.379 125 V HA -0.204 3.916 4.120 -0.001 0.000 0.245 125 V C 2.486 178.679 176.094 0.164 0.000 1.044 125 V CA 2.132 64.561 62.300 0.214 0.000 1.036 125 V CB -0.778 31.226 31.823 0.302 0.000 0.664 125 V HN 0.653 nan 8.190 nan 0.000 0.453 126 T N 0.041 114.703 114.554 0.180 0.000 2.833 126 T HA -0.152 4.198 4.350 -0.001 0.000 0.269 126 T C 1.963 176.652 174.700 -0.018 0.000 1.054 126 T CA 1.341 63.515 62.100 0.124 0.000 1.135 126 T CB -0.515 68.522 68.868 0.282 0.000 0.869 126 T HN 0.496 nan 8.240 nan 0.000 0.466 127 A N 1.595 124.369 122.820 -0.077 0.000 1.972 127 A HA 0.323 4.643 4.320 -0.001 0.000 0.219 127 A C 2.670 179.955 177.584 -0.499 0.000 1.169 127 A CA 1.575 53.371 52.037 -0.400 0.000 0.635 127 A CB -1.043 17.809 19.000 -0.247 0.000 0.810 127 A HN 0.643 nan 8.150 nan 0.000 0.446 128 A N -2.425 120.198 122.820 -0.328 0.000 1.975 128 A HA 0.204 4.524 4.320 -0.001 0.000 0.215 128 A C 1.788 178.953 177.584 -0.698 0.000 1.170 128 A CA 1.182 52.934 52.037 -0.475 0.000 0.656 128 A CB -0.320 18.418 19.000 -0.435 0.000 0.821 128 A HN 0.562 nan 8.150 nan 0.000 0.449 129 Y N -1.425 118.535 120.300 -0.567 0.000 2.430 129 Y HA 0.325 4.875 4.550 -0.001 0.000 0.254 129 Y C 1.086 176.598 175.900 -0.647 0.000 1.088 129 Y CA 0.321 57.908 58.100 -0.854 0.000 1.267 129 Y CB 0.575 37.900 38.460 -1.892 0.000 1.204 129 Y HN 0.192 nan 8.280 nan 0.000 0.515 130 S N 1.843 117.401 115.700 -0.236 0.000 2.454 130 S HA 0.285 4.755 4.470 -0.001 0.000 0.306 130 S C -1.957 172.733 174.600 0.151 0.000 1.100 130 S CA -1.848 56.388 58.200 0.059 0.000 1.087 130 S CB 1.231 64.575 63.200 0.240 0.000 1.019 130 S HN -0.041 nan 8.310 nan 0.000 0.480 131 P HA 0.115 nan 4.420 nan 0.000 0.236 131 P C -0.165 176.968 177.300 -0.278 0.000 1.177 131 P CA 0.219 63.204 63.100 -0.191 0.000 0.773 131 P CB -0.057 31.377 31.700 -0.443 0.000 0.878 132 F N 1.276 121.238 119.950 0.020 0.000 2.412 132 F HA 0.312 4.839 4.527 -0.000 0.000 0.348 132 F C 1.299 177.113 175.800 0.023 0.000 1.102 132 F CA 0.057 58.054 58.000 -0.004 0.000 1.196 132 F CB 0.653 39.587 39.000 -0.110 0.000 1.144 132 F HN -0.349 nan 8.300 nan 0.000 0.541 133 K N 2.193 122.721 120.400 0.213 0.000 2.385 133 K HA 0.519 4.838 4.320 -0.001 0.000 0.248 133 K C -1.177 175.509 176.600 0.143 0.000 0.955 133 K CA -1.147 55.184 56.287 0.074 0.000 0.816 133 K CB 2.625 35.025 32.500 -0.167 0.000 1.250 133 K HN 0.677 nan 8.250 nan 0.000 0.434 134 Q N 0.932 120.713 119.800 -0.031 0.000 2.389 134 Q HA 0.440 4.779 4.340 -0.001 0.000 0.277 134 Q C -1.274 174.664 176.000 -0.103 0.000 1.082 134 Q CA -1.169 54.541 55.803 -0.154 0.000 0.810 134 Q CB 2.268 30.718 28.738 -0.480 0.000 1.374 134 Q HN 0.233 nan 8.270 nan 0.000 0.422 135 K N 2.225 122.578 120.400 -0.079 0.000 2.234 135 K HA 0.374 4.694 4.320 -0.001 0.000 0.282 135 K C -0.528 176.035 176.600 -0.061 0.000 1.039 135 K CA -0.423 55.832 56.287 -0.054 0.000 0.928 135 K CB 0.891 33.370 32.500 -0.034 0.000 1.039 135 K HN 0.530 nan 8.250 nan 0.000 0.470 136 L N 1.671 122.864 121.223 -0.050 0.000 2.397 136 L HA 0.158 4.498 4.340 -0.001 0.000 0.271 136 L C 0.439 177.282 176.870 -0.045 0.000 1.148 136 L CA -0.040 54.769 54.840 -0.052 0.000 0.825 136 L CB 1.296 43.326 42.059 -0.048 0.000 1.117 136 L HN 0.527 nan 8.230 nan 0.000 0.456 137 S N 4.114 119.790 115.700 -0.041 0.000 2.721 137 S HA 0.568 5.038 4.470 -0.001 0.000 0.264 137 S C -0.926 173.659 174.600 -0.025 0.000 1.161 137 S CA -0.598 57.586 58.200 -0.028 0.000 1.113 137 S CB 0.356 63.552 63.200 -0.008 0.000 1.079 137 S HN 0.432 nan 8.310 nan 0.000 0.479 138 L N 4.094 125.275 121.223 -0.070 0.000 2.341 138 L HA 0.665 5.005 4.340 -0.001 0.000 0.278 138 L C 0.531 177.376 176.870 -0.042 0.000 1.005 138 L CA -0.579 54.187 54.840 -0.125 0.000 0.818 138 L CB 2.048 43.845 42.059 -0.437 0.000 1.259 138 L HN 0.808 nan 8.230 nan 0.000 0.418 139 S N -0.200 115.567 115.700 0.112 0.000 2.551 139 S HA -0.071 4.399 4.470 -0.001 0.000 0.236 139 S C 0.775 175.546 174.600 0.284 0.000 0.915 139 S CA -0.449 57.844 58.200 0.155 0.000 1.525 139 S CB -0.365 62.892 63.200 0.095 0.000 1.256 139 S HN 0.607 nan 8.310 nan 0.000 0.641 140 Y N 2.981 123.466 120.300 0.308 0.000 2.097 140 Y HA -0.034 4.516 4.550 -0.001 0.000 0.282 140 Y C 2.327 178.461 175.900 0.391 0.000 1.152 140 Y CA 2.410 60.718 58.100 0.348 0.000 1.136 140 Y CB -0.319 38.279 38.460 0.230 0.000 0.975 140 Y HN 0.259 nan 8.280 nan 0.000 0.498 141 M N -0.734 119.126 119.600 0.433 0.000 2.086 141 M HA -0.202 4.277 4.480 -0.001 0.000 0.261 141 M C 2.400 178.753 176.300 0.088 0.000 1.067 141 M CA 2.082 57.452 55.300 0.116 0.000 1.116 141 M CB -0.490 31.996 32.600 -0.191 0.000 1.348 141 M HN 0.437 nan 8.290 nan 0.000 0.407 142 S N -0.788 114.987 115.700 0.127 0.000 2.453 142 S HA -0.067 4.403 4.470 -0.001 0.000 0.231 142 S C 1.736 176.351 174.600 0.024 0.000 1.005 142 S CA 1.263 59.505 58.200 0.070 0.000 0.949 142 S CB -0.868 62.376 63.200 0.073 0.000 0.774 142 S HN 0.585 nan 8.310 nan 0.000 0.510 143 T N -2.085 112.472 114.554 0.005 0.000 3.081 143 T HA 0.212 4.562 4.350 -0.001 0.000 0.250 143 T C 0.186 174.647 174.700 -0.397 0.000 1.100 143 T CA 0.101 62.104 62.100 -0.162 0.000 1.038 143 T CB -0.438 68.317 68.868 -0.189 0.000 0.962 143 T HN 0.583 nan 8.240 nan 0.000 0.516 144 H N 1.410 120.405 119.070 -0.125 0.000 2.500 144 H HA 0.332 4.888 4.556 -0.001 0.000 0.243 144 H C -1.909 173.479 175.328 0.099 0.000 1.318 144 H CA -1.955 54.035 56.048 -0.096 0.000 1.077 144 H CB 0.850 30.422 29.762 -0.316 0.000 1.748 144 H HN 0.215 nan 8.280 nan 0.000 0.556 145 P HA -0.186 nan 4.420 nan 0.000 0.222 145 P C 1.375 178.774 177.300 0.165 0.000 1.147 145 P CA 1.029 64.238 63.100 0.182 0.000 0.790 145 P CB 0.566 32.311 31.700 0.075 0.000 0.780 146 E N 0.926 121.180 120.200 0.091 0.000 2.265 146 E HA -0.147 4.203 4.350 -0.001 0.000 0.196 146 E C 1.726 178.334 176.600 0.013 0.000 0.996 146 E CA 0.930 57.355 56.400 0.042 0.000 0.832 146 E CB -1.147 28.564 29.700 0.019 0.000 0.756 146 E HN 0.340 nan 8.360 nan 0.000 0.491 147 L N -0.519 120.703 121.223 -0.002 0.000 2.558 147 L HA 0.130 4.469 4.340 -0.001 0.000 0.225 147 L C 0.170 176.786 176.870 -0.424 0.000 1.128 147 L CA 0.133 54.839 54.840 -0.225 0.000 0.868 147 L CB -0.057 41.805 42.059 -0.328 0.000 1.006 147 L HN -0.030 nan 8.230 nan 0.000 0.454 148 Y N -0.666 119.635 120.300 0.003 0.000 2.326 148 Y HA 0.199 4.748 4.550 -0.001 0.000 0.331 148 Y C 1.068 176.903 175.900 -0.109 0.000 0.962 148 Y CA -0.931 57.145 58.100 -0.041 0.000 1.167 148 Y CB 1.469 39.912 38.460 -0.029 0.000 1.148 148 Y HN -0.176 nan 8.280 nan 0.000 0.463 149 K N 0.862 121.256 120.400 -0.009 0.000 2.077 149 K HA -0.206 4.114 4.320 -0.001 0.000 0.213 149 K C 1.067 177.579 176.600 -0.147 0.000 1.051 149 K CA 2.295 58.541 56.287 -0.069 0.000 0.929 149 K CB -0.026 32.439 32.500 -0.060 0.000 0.715 149 K HN 0.641 nan 8.250 nan 0.000 0.451 150 S N 0.003 115.490 115.700 -0.354 0.000 2.575 150 S HA 0.179 4.648 4.470 -0.001 0.000 0.215 150 S C 1.273 175.683 174.600 -0.317 0.000 0.966 150 S CA -0.059 57.845 58.200 -0.493 0.000 0.911 150 S CB 0.249 62.760 63.200 -1.148 0.000 0.780 150 S HN 0.249 nan 8.310 nan 0.000 0.514 151 L N 0.965 122.096 121.223 -0.153 0.000 2.467 151 L HA 0.157 4.497 4.340 -0.001 0.000 0.213 151 L C 2.301 179.177 176.870 0.011 0.000 1.053 151 L CA 0.276 55.104 54.840 -0.020 0.000 0.847 151 L CB -0.352 41.734 42.059 0.045 0.000 1.075 151 L HN 0.225 nan 8.230 nan 0.000 0.479 152 K N 0.855 121.267 120.400 0.018 0.000 2.113 152 K HA -0.194 4.126 4.320 -0.001 0.000 0.208 152 K C 0.716 177.319 176.600 0.005 0.000 1.047 152 K CA 2.303 58.602 56.287 0.020 0.000 0.928 152 K CB -0.417 32.091 32.500 0.014 0.000 0.716 152 K HN 0.341 nan 8.250 nan 0.000 0.446 153 N N -0.031 118.665 118.700 -0.006 0.000 2.234 153 N HA 0.043 4.782 4.740 -0.001 0.000 0.227 153 N C -0.996 174.513 175.510 -0.001 0.000 1.151 153 N CA -0.248 52.799 53.050 -0.004 0.000 0.865 153 N CB 1.439 39.921 38.487 -0.007 0.000 1.066 153 N HN 0.051 nan 8.380 nan 0.000 0.515 154 S N 0.720 116.421 115.700 0.002 0.000 2.395 154 S HA 0.322 4.792 4.470 -0.001 0.000 0.207 154 S C -2.191 172.420 174.600 0.018 0.000 1.454 154 S CA -1.592 56.614 58.200 0.010 0.000 1.211 154 S CB 0.561 63.768 63.200 0.011 0.000 1.093 154 S HN -0.071 nan 8.310 nan 0.000 0.472 155 P HA -0.126 nan 4.420 nan 0.000 0.222 155 P C 1.506 178.817 177.300 0.018 0.000 1.147 155 P CA 0.768 63.876 63.100 0.014 0.000 0.790 155 P CB 0.160 31.865 31.700 0.007 0.000 0.780 156 E N -0.305 119.909 120.200 0.023 0.000 2.072 156 E HA -0.186 4.164 4.350 -0.001 0.000 0.191 156 E C 1.390 178.017 176.600 0.044 0.000 0.985 156 E CA 1.291 57.707 56.400 0.027 0.000 0.801 156 E CB -1.449 28.268 29.700 0.029 0.000 0.750 156 E HN 0.220 nan 8.360 nan 0.000 0.452 157 N N 1.019 119.757 118.700 0.064 0.000 2.188 157 N HA -0.068 4.672 4.740 -0.001 0.000 0.184 157 N C 2.094 177.663 175.510 0.098 0.000 1.018 157 N CA 1.192 54.308 53.050 0.110 0.000 0.858 157 N CB -0.336 38.234 38.487 0.138 0.000 0.989 157 N HN 0.054 nan 8.380 nan 0.000 0.426 158 V N 1.449 121.399 119.914 0.061 0.000 2.287 158 V HA -0.221 3.899 4.120 -0.001 0.000 0.248 158 V C 2.399 178.514 176.094 0.035 0.000 1.053 158 V CA 1.902 64.231 62.300 0.048 0.000 1.027 158 V CB -1.065 30.776 31.823 0.030 0.000 0.646 158 V HN 0.296 nan 8.190 nan 0.000 0.447 159 A N -0.466 122.364 122.820 0.018 0.000 1.902 159 A HA -0.304 4.016 4.320 -0.001 0.000 0.217 159 A C 2.190 179.752 177.584 -0.037 0.000 1.181 159 A CA 2.222 54.254 52.037 -0.008 0.000 0.623 159 A CB -0.549 18.443 19.000 -0.013 0.000 0.818 159 A HN 0.551 nan 8.150 nan 0.000 0.443 160 Q N -1.119 118.666 119.800 -0.025 0.000 2.079 160 Q HA -0.110 4.230 4.340 -0.001 0.000 0.200 160 Q C 1.941 177.883 176.000 -0.097 0.000 0.974 160 Q CA 1.784 57.522 55.803 -0.107 0.000 0.840 160 Q CB -0.316 28.417 28.738 -0.009 0.000 0.898 160 Q HN 0.495 nan 8.270 nan 0.000 0.430 161 M N -0.438 119.218 119.600 0.094 0.000 2.175 161 M HA -0.000 4.479 4.480 -0.001 0.000 0.264 161 M C 2.080 178.466 176.300 0.144 0.000 1.063 161 M CA 1.537 56.968 55.300 0.218 0.000 1.119 161 M CB -1.455 31.263 32.600 0.196 0.000 1.377 161 M HN 0.365 nan 8.290 nan 0.000 0.415 162 A N 0.204 123.056 122.820 0.054 0.000 1.933 162 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 162 A C 2.280 179.849 177.584 -0.023 0.000 1.175 162 A CA 1.575 53.625 52.037 0.022 0.000 0.628 162 A CB -0.484 18.518 19.000 0.005 0.000 0.814 162 A HN 0.482 nan 8.150 nan 0.000 0.444 163 K N -1.423 118.917 120.400 -0.101 0.000 2.057 163 K HA -0.133 4.187 4.320 -0.001 0.000 0.206 163 K C 1.792 178.319 176.600 -0.121 0.000 1.050 163 K CA 1.667 57.857 56.287 -0.162 0.000 0.935 163 K CB -0.358 31.973 32.500 -0.282 0.000 0.715 163 K HN 0.578 nan 8.250 nan 0.000 0.439 164 Y N 1.650 121.964 120.300 0.023 0.000 2.242 164 Y HA -0.128 4.422 4.550 -0.001 0.000 0.291 164 Y C 2.018 177.886 175.900 -0.054 0.000 1.137 164 Y CA 0.920 59.028 58.100 0.013 0.000 1.181 164 Y CB -0.357 38.144 38.460 0.068 0.000 0.989 164 Y HN 0.141 nan 8.280 nan 0.000 0.527 165 E N -0.008 120.228 120.200 0.060 0.000 2.051 165 E HA -0.241 4.108 4.350 -0.001 0.000 0.192 165 E C 2.092 178.648 176.600 -0.074 0.000 0.991 165 E CA 1.448 57.776 56.400 -0.119 0.000 0.799 165 E CB -0.095 29.550 29.700 -0.091 0.000 0.748 165 E HN 0.141 nan 8.360 nan 0.000 0.449 166 K N 1.269 121.651 120.400 -0.030 0.000 2.097 166 K HA -0.084 4.236 4.320 -0.001 0.000 0.206 166 K C 1.828 178.418 176.600 -0.016 0.000 1.049 166 K CA 1.433 57.704 56.287 -0.026 0.000 0.933 166 K CB -0.363 32.123 32.500 -0.024 0.000 0.717 166 K HN 0.094 nan 8.250 nan 0.000 0.442 167 A N 0.320 123.142 122.820 0.004 0.000 1.972 167 A HA -0.050 4.269 4.320 -0.001 0.000 0.219 167 A C 2.107 179.698 177.584 0.011 0.000 1.169 167 A CA 1.535 53.585 52.037 0.022 0.000 0.635 167 A CB -0.479 18.564 19.000 0.071 0.000 0.810 167 A HN 0.333 nan 8.150 nan 0.000 0.446 168 L N -0.701 120.518 121.223 -0.008 0.000 2.354 168 L HA 0.078 4.418 4.340 -0.001 0.000 0.212 168 L C 0.725 177.571 176.870 -0.039 0.000 1.091 168 L CA -0.103 54.721 54.840 -0.026 0.000 0.828 168 L CB -0.051 41.974 42.059 -0.056 0.000 0.973 168 L HN 0.098 nan 8.230 nan 0.000 0.461 169 S N 0.093 115.764 115.700 -0.049 0.000 2.533 169 S HA 0.363 4.833 4.470 -0.001 0.000 0.282 169 S C 1.083 175.667 174.600 -0.027 0.000 1.304 169 S CA 0.564 58.737 58.200 -0.045 0.000 1.063 169 S CB 0.980 64.153 63.200 -0.045 0.000 0.881 169 S HN 0.551 nan 8.310 nan 0.000 0.493 170 G N 2.997 111.783 108.800 -0.025 0.000 2.234 170 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.235 170 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.235 170 G C -0.085 174.807 174.900 -0.014 0.000 0.997 170 G CA -0.294 44.796 45.100 -0.017 0.000 0.623 170 G HN 0.590 nan 8.290 nan 0.000 0.514 171 K N 1.206 121.598 120.400 -0.014 0.000 2.237 171 K HA 0.485 4.805 4.320 -0.001 0.000 0.270 171 K C 0.086 176.681 176.600 -0.009 0.000 1.015 171 K CA -0.147 56.136 56.287 -0.006 0.000 0.949 171 K CB 0.984 33.484 32.500 0.001 0.000 0.976 171 K HN 0.402 nan 8.250 nan 0.000 0.472 172 E N 1.251 121.449 120.200 -0.002 0.000 2.242 172 E HA 0.287 4.637 4.350 -0.001 0.000 0.275 172 E C -0.715 175.898 176.600 0.021 0.000 1.002 172 E CA -0.819 55.575 56.400 -0.010 0.000 0.841 172 E CB 1.701 31.386 29.700 -0.024 0.000 1.109 172 E HN 0.343 nan 8.360 nan 0.000 0.394 173 V N -0.758 119.170 119.914 0.022 0.000 2.962 173 V HA 0.417 4.537 4.120 -0.001 0.000 0.313 173 V C -0.419 175.755 176.094 0.133 0.000 1.099 173 V CA -0.937 61.423 62.300 0.101 0.000 0.971 173 V CB 1.797 33.674 31.823 0.089 0.000 1.028 173 V HN 0.671 nan 8.190 nan 0.000 0.430 174 H N 2.634 121.786 119.070 0.137 0.000 2.562 174 H HA 0.533 5.089 4.556 -0.001 0.000 0.352 174 H C -0.891 174.636 175.328 0.331 0.000 1.125 174 H CA 0.813 56.989 56.048 0.212 0.000 1.379 174 H CB 1.536 31.371 29.762 0.122 0.000 1.464 174 H HN 0.918 nan 8.280 nan 0.000 0.563 175 Y N 0.460 120.899 120.300 0.231 0.000 2.705 175 Y HA 0.410 4.960 4.550 -0.001 0.000 0.332 175 Y C -2.091 173.958 175.900 0.248 0.000 1.221 175 Y CA -1.406 56.815 58.100 0.202 0.000 1.059 175 Y CB 1.156 39.688 38.460 0.119 0.000 1.298 175 Y HN 0.361 nan 8.280 nan 0.000 0.459 176 L N 4.074 125.228 121.223 -0.114 0.000 2.294 176 L HA 0.661 5.001 4.340 -0.001 0.000 0.283 176 L C -2.827 173.707 176.870 -0.560 0.000 1.015 176 L CA -2.566 52.135 54.840 -0.231 0.000 0.831 176 L CB 1.143 43.266 42.059 0.106 0.000 1.217 176 L HN 0.419 nan 8.230 nan 0.000 0.420 177 P HA 0.096 nan 4.420 nan 0.000 0.268 177 P C -0.104 177.016 177.300 -0.299 0.000 1.205 177 P CA -0.172 62.564 63.100 -0.606 0.000 0.771 177 P CB 0.451 31.734 31.700 -0.695 0.000 0.858 178 K N 2.220 122.535 120.400 -0.142 0.000 2.211 178 K HA -0.206 4.113 4.320 -0.001 0.000 0.204 178 K C 0.713 177.243 176.600 -0.117 0.000 1.047 178 K CA 1.973 58.197 56.287 -0.106 0.000 0.935 178 K CB -0.663 31.801 32.500 -0.061 0.000 0.728 178 K HN 0.357 nan 8.250 nan 0.000 0.452 179 D N 0.814 121.133 120.400 -0.135 0.000 2.371 179 D HA -0.106 4.533 4.640 -0.001 0.000 0.221 179 D C 0.981 177.208 176.300 -0.122 0.000 0.986 179 D CA 0.655 54.586 54.000 -0.114 0.000 0.899 179 D CB 0.145 40.885 40.800 -0.101 0.000 0.902 179 D HN 0.111 nan 8.370 nan 0.000 0.530 180 K N -0.360 119.940 120.400 -0.166 0.000 2.358 180 K HA 0.222 4.541 4.320 -0.001 0.000 0.197 180 K C -0.092 176.460 176.600 -0.080 0.000 1.025 180 K CA -0.450 55.765 56.287 -0.121 0.000 1.104 180 K CB 0.763 33.156 32.500 -0.177 0.000 0.855 180 K HN 0.205 nan 8.250 nan 0.000 0.531 181 L N 2.022 123.185 121.223 -0.099 0.000 2.305 181 L HA 0.276 4.616 4.340 -0.001 0.000 0.284 181 L C -0.307 176.509 176.870 -0.089 0.000 1.013 181 L CA -0.134 54.644 54.840 -0.104 0.000 0.819 181 L CB 1.077 43.062 42.059 -0.124 0.000 1.227 181 L HN -0.092 nan 8.230 nan 0.000 0.417 182 E N 5.290 125.442 120.200 -0.079 0.000 2.250 182 E HA 0.365 4.714 4.350 -0.001 0.000 0.265 182 E C -1.951 174.608 176.600 -0.069 0.000 1.033 182 E CA -1.973 54.391 56.400 -0.061 0.000 0.888 182 E CB 0.810 30.487 29.700 -0.037 0.000 1.151 182 E HN 0.388 nan 8.360 nan 0.000 0.412 183 P HA -0.139 nan 4.420 nan 0.000 0.216 183 P C 0.206 177.491 177.300 -0.026 0.000 1.150 183 P CA 1.284 64.346 63.100 -0.064 0.000 0.843 183 P CB 0.270 31.946 31.700 -0.041 0.000 0.787 184 D N -1.478 118.929 120.400 0.012 0.000 2.349 184 D HA 0.164 4.804 4.640 -0.001 0.000 0.224 184 D C 1.456 177.844 176.300 0.147 0.000 1.029 184 D CA 0.964 55.015 54.000 0.084 0.000 0.879 184 D CB -0.448 40.383 40.800 0.051 0.000 0.906 184 D HN 0.094 nan 8.370 nan 0.000 0.528 185 G N 0.089 108.909 108.800 0.033 0.000 2.569 185 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.259 185 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.259 185 G C -0.519 174.329 174.900 -0.087 0.000 1.263 185 G CA -0.282 44.810 45.100 -0.014 0.000 0.928 185 G HN 0.277 nan 8.290 nan 0.000 0.572 186 L N 0.819 121.923 121.223 -0.198 0.000 2.424 186 L HA 0.475 4.815 4.340 -0.001 0.000 0.258 186 L C -1.461 175.195 176.870 -0.357 0.000 0.995 186 L CA -1.664 52.953 54.840 -0.371 0.000 0.821 186 L CB 2.761 44.341 42.059 -0.799 0.000 1.383 186 L HN 0.457 nan 8.230 nan 0.000 0.410 187 P HA -0.129 nan 4.420 nan 0.000 0.225 187 P C 0.880 178.109 177.300 -0.118 0.000 1.148 187 P CA 1.197 64.213 63.100 -0.140 0.000 0.779 187 P CB 0.026 31.709 31.700 -0.029 0.000 0.780 188 W N -0.556 120.607 121.300 -0.228 0.000 3.290 188 W HA 0.363 5.023 4.660 -0.000 0.000 0.287 188 W C -0.168 176.199 176.519 -0.253 0.000 1.288 188 W CA -0.480 56.600 57.345 -0.441 0.000 1.725 188 W CB -0.681 28.088 29.460 -1.151 0.000 1.103 188 W HN -0.205 nan 8.180 nan 0.000 0.670 189 I N 2.913 123.277 120.570 -0.344 0.000 2.312 189 I HA 0.266 4.435 4.170 -0.001 0.000 0.290 189 I C -0.027 176.138 176.117 0.080 0.000 1.008 189 I CA -0.354 60.849 61.300 -0.162 0.000 1.226 189 I CB 1.181 38.985 38.000 -0.325 0.000 1.371 189 I HN -0.283 nan 8.210 nan 0.000 0.468 190 K N 4.376 124.847 120.400 0.118 0.000 2.281 190 K HA 0.409 4.728 4.320 -0.001 0.000 0.242 190 K C -0.502 176.220 176.600 0.203 0.000 0.971 190 K CA -1.135 55.249 56.287 0.161 0.000 0.834 190 K CB 1.254 33.803 32.500 0.083 0.000 1.181 190 K HN 0.390 nan 8.250 nan 0.000 0.435 191 N N 0.805 119.644 118.700 0.232 0.000 2.357 191 N HA -0.047 4.692 4.740 -0.001 0.000 0.257 191 N C 1.000 176.579 175.510 0.115 0.000 1.250 191 N CA 1.654 54.815 53.050 0.185 0.000 0.862 191 N CB 0.701 39.284 38.487 0.160 0.000 1.066 191 N HN 0.918 nan 8.380 nan 0.000 0.468 192 G N 1.535 110.392 108.800 0.096 0.000 2.225 192 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.254 192 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.254 192 G C -0.189 174.751 174.900 0.067 0.000 0.988 192 G CA 0.004 45.151 45.100 0.077 0.000 0.625 192 G HN 0.596 nan 8.290 nan 0.000 0.527 193 D N 0.526 120.970 120.400 0.072 0.000 2.443 193 D HA 0.374 5.014 4.640 -0.001 0.000 0.239 193 D C 1.145 177.478 176.300 0.055 0.000 1.136 193 D CA 0.145 54.188 54.000 0.072 0.000 0.879 193 D CB 0.643 41.491 40.800 0.079 0.000 1.195 193 D HN 0.375 nan 8.370 nan 0.000 0.443 194 I N 2.760 123.370 120.570 0.066 0.000 2.395 194 I HA 0.111 4.281 4.170 -0.001 0.000 0.289 194 I C 0.017 176.162 176.117 0.048 0.000 1.023 194 I CA -0.404 60.928 61.300 0.052 0.000 1.350 194 I CB 0.709 38.767 38.000 0.096 0.000 1.409 194 I HN 0.033 nan 8.210 nan 0.000 0.507 195 I N 5.917 126.491 120.570 0.007 0.000 2.389 195 I HA 0.432 4.602 4.170 -0.001 0.000 0.288 195 I C 0.260 176.344 176.117 -0.055 0.000 0.999 195 I CA -0.590 60.702 61.300 -0.015 0.000 1.129 195 I CB 1.402 39.371 38.000 -0.052 0.000 1.288 195 I HN 0.521 nan 8.210 nan 0.000 0.444 196 A N 7.853 130.652 122.820 -0.035 0.000 2.271 196 A HA 0.705 5.024 4.320 -0.001 0.000 0.317 196 A C -0.363 177.169 177.584 -0.086 0.000 1.245 196 A CA -0.556 51.436 52.037 -0.076 0.000 0.857 196 A CB 0.590 19.577 19.000 -0.022 0.000 1.175 196 A HN 0.696 nan 8.150 nan 0.000 0.512 197 L N 3.585 124.695 121.223 -0.187 0.000 2.278 197 L HA 0.287 4.627 4.340 -0.001 0.000 0.287 197 L C 0.957 177.769 176.870 -0.096 0.000 1.072 197 L CA -0.442 54.292 54.840 -0.176 0.000 0.819 197 L CB 0.798 42.648 42.059 -0.349 0.000 1.176 197 L HN 0.882 nan 8.230 nan 0.000 0.435 198 T N -0.484 114.056 114.554 -0.023 0.000 2.904 198 T HA 0.361 4.710 4.350 -0.001 0.000 0.290 198 T C 0.072 174.756 174.700 -0.026 0.000 1.018 198 T CA -0.553 61.537 62.100 -0.016 0.000 1.075 198 T CB 2.053 70.922 68.868 0.003 0.000 0.986 198 T HN 0.545 nan 8.240 nan 0.000 0.523 199 T N 0.469 115.001 114.554 -0.036 0.000 2.906 199 T HA 0.441 4.791 4.350 -0.001 0.000 0.295 199 T C 0.401 175.083 174.700 -0.029 0.000 1.061 199 T CA -0.806 61.278 62.100 -0.027 0.000 1.000 199 T CB 1.099 69.951 68.868 -0.027 0.000 1.103 199 T HN 0.782 nan 8.240 nan 0.000 0.486 200 N N 0.682 119.373 118.700 -0.016 0.000 2.230 200 N HA 0.132 4.872 4.740 -0.001 0.000 0.202 200 N C 0.128 175.643 175.510 0.008 0.000 1.119 200 N CA -0.279 52.765 53.050 -0.009 0.000 0.851 200 N CB -0.064 38.420 38.487 -0.004 0.000 0.990 200 N HN 0.416 nan 8.380 nan 0.000 0.497 201 T N 3.315 117.873 114.554 0.007 0.000 2.831 201 T HA 0.075 4.425 4.350 -0.001 0.000 0.291 201 T C -2.436 172.301 174.700 0.062 0.000 0.981 201 T CA -0.408 61.706 62.100 0.024 0.000 1.174 201 T CB 0.393 69.253 68.868 -0.014 0.000 0.929 201 T HN 0.171 nan 8.240 nan 0.000 0.532 202 P HA 0.172 nan 4.420 nan 0.000 0.261 202 P C 1.055 178.477 177.300 0.204 0.000 1.183 202 P CA 0.874 64.049 63.100 0.124 0.000 0.761 202 P CB 0.178 31.953 31.700 0.125 0.000 0.785 203 G N 1.864 110.769 108.800 0.175 0.000 2.176 203 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.253 203 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.253 203 G C -0.139 174.922 174.900 0.270 0.000 0.979 203 G CA -0.312 44.932 45.100 0.240 0.000 0.641 203 G HN 0.465 nan 8.290 nan 0.000 0.530 204 L N 0.401 121.731 121.223 0.178 0.000 2.319 204 L HA 0.619 4.959 4.340 -0.001 0.000 0.267 204 L C 0.985 177.905 176.870 0.083 0.000 1.011 204 L CA -0.463 54.465 54.840 0.148 0.000 0.818 204 L CB 1.581 43.651 42.059 0.017 0.000 1.316 204 L HN 0.193 nan 8.230 nan 0.000 0.432 205 D N -0.359 120.099 120.400 0.097 0.000 2.716 205 D HA 0.113 4.753 4.640 -0.001 0.000 0.273 205 D C 0.088 176.395 176.300 0.012 0.000 1.024 205 D CA 0.365 54.390 54.000 0.041 0.000 0.944 205 D CB 0.613 41.451 40.800 0.064 0.000 1.186 205 D HN 0.109 nan 8.370 nan 0.000 0.485 206 V N 1.113 121.040 119.914 0.021 0.000 2.760 206 V HA 0.361 4.481 4.120 -0.001 0.000 0.309 206 V C 0.798 176.873 176.094 -0.031 0.000 1.077 206 V CA -0.060 62.229 62.300 -0.018 0.000 0.910 206 V CB 2.068 33.877 31.823 -0.023 0.000 1.008 206 V HN 0.326 nan 8.190 nan 0.000 0.424 207 S N 2.845 118.521 115.700 -0.040 0.000 2.441 207 S HA 0.178 4.648 4.470 -0.001 0.000 0.224 207 S C 0.402 175.060 174.600 0.097 0.000 1.043 207 S CA 0.984 59.186 58.200 0.003 0.000 0.948 207 S CB -0.027 63.188 63.200 0.025 0.000 0.810 207 S HN 1.147 nan 8.310 nan 0.000 0.504 208 H N -1.982 117.046 119.070 -0.071 0.000 2.887 208 H HA 0.725 5.280 4.556 -0.001 0.000 0.290 208 H C -1.291 173.988 175.328 -0.082 0.000 1.429 208 H CA -1.234 54.771 56.048 -0.072 0.000 1.137 208 H CB 0.655 30.399 29.762 -0.030 0.000 1.824 208 H HN 0.135 nan 8.280 nan 0.000 0.520 209 M N 0.105 119.689 119.600 -0.026 0.000 2.727 209 M HA 0.688 5.167 4.480 -0.001 0.000 0.300 209 M C -0.413 175.923 176.300 0.060 0.000 1.246 209 M CA -0.186 55.055 55.300 -0.099 0.000 0.835 209 M CB 2.741 35.228 32.600 -0.189 0.000 1.755 209 M HN 1.039 nan 8.290 nan 0.000 0.473 210 G N 0.596 109.411 108.800 0.025 0.000 2.570 210 G HA2 0.655 4.614 3.960 -0.001 0.000 0.310 210 G HA3 0.655 4.614 3.960 -0.001 0.000 0.310 210 G C -2.085 172.857 174.900 0.069 0.000 1.266 210 G CA -0.690 44.503 45.100 0.154 0.000 0.825 210 G HN 0.610 nan 8.290 nan 0.000 0.483 211 I N 1.066 121.714 120.570 0.131 0.000 2.498 211 I HA 0.578 4.747 4.170 -0.001 0.000 0.290 211 I C 0.594 176.753 176.117 0.071 0.000 1.032 211 I CA -0.953 60.392 61.300 0.075 0.000 1.073 211 I CB 2.106 40.152 38.000 0.077 0.000 1.251 211 I HN 0.695 nan 8.210 nan 0.000 0.426 212 A N 7.187 130.021 122.820 0.024 0.000 2.477 212 A HA 0.593 4.912 4.320 -0.001 0.000 0.246 212 A C -0.530 177.053 177.584 -0.002 0.000 1.078 212 A CA 0.237 52.254 52.037 -0.033 0.000 0.770 212 A CB 0.298 19.262 19.000 -0.059 0.000 1.011 212 A HN 0.746 nan 8.150 nan 0.000 0.494 213 I N 1.602 122.138 120.570 -0.057 0.000 2.644 213 I HA 0.476 4.646 4.170 -0.001 0.000 0.291 213 I C -1.741 174.326 176.117 -0.083 0.000 1.180 213 I CA -0.726 60.580 61.300 0.009 0.000 1.040 213 I CB 1.434 39.470 38.000 0.059 0.000 1.255 213 I HN 0.661 nan 8.210 nan 0.000 0.422 214 Y N 7.448 127.768 120.300 0.034 0.000 2.350 214 Y HA 0.475 5.024 4.550 -0.001 0.000 0.340 214 Y C 0.003 175.899 175.900 -0.007 0.000 1.006 214 Y CA -0.537 57.583 58.100 0.032 0.000 1.166 214 Y CB 0.996 39.462 38.460 0.010 0.000 1.168 214 Y HN 0.232 nan 8.280 nan 0.000 0.502 215 I N 4.407 125.012 120.570 0.058 0.000 2.382 215 I HA 0.175 4.345 4.170 -0.001 0.000 0.286 215 I C 0.160 176.276 176.117 -0.002 0.000 1.002 215 I CA -1.221 60.030 61.300 -0.081 0.000 1.135 215 I CB 1.493 39.237 38.000 -0.428 0.000 1.288 215 I HN 0.714 nan 8.210 nan 0.000 0.448 216 K N 4.443 124.854 120.400 0.018 0.000 3.012 216 K HA -0.257 4.063 4.320 -0.001 0.000 0.259 216 K C 1.027 177.673 176.600 0.077 0.000 0.989 216 K CA 0.682 56.990 56.287 0.036 0.000 0.728 216 K CB -1.320 31.191 32.500 0.019 0.000 1.260 216 K HN 1.201 nan 8.250 nan 0.000 0.480 217 G N -0.569 108.303 108.800 0.119 0.000 2.199 217 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.254 217 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.254 217 G C -0.069 174.982 174.900 0.252 0.000 0.982 217 G CA 0.572 45.760 45.100 0.148 0.000 0.632 217 G HN 0.409 nan 8.290 nan 0.000 0.529 218 Q N -0.372 119.574 119.800 0.244 0.000 2.245 218 Q HA 0.612 4.952 4.340 -0.001 0.000 0.256 218 Q C -0.345 175.748 176.000 0.154 0.000 0.942 218 Q CA -0.969 54.961 55.803 0.212 0.000 0.896 218 Q CB 2.230 31.101 28.738 0.222 0.000 1.272 218 Q HN 0.341 nan 8.270 nan 0.000 0.442 219 L N 3.761 124.905 121.223 -0.131 0.000 2.315 219 L HA 0.177 4.517 4.340 -0.001 0.000 0.283 219 L C -0.759 175.958 176.870 -0.255 0.000 1.089 219 L CA 0.522 55.048 54.840 -0.523 0.000 0.833 219 L CB -0.054 41.635 42.059 -0.617 0.000 1.170 219 L HN 0.540 nan 8.230 nan 0.000 0.442 220 H N 4.069 122.974 119.070 -0.275 0.000 2.651 220 H HA 0.434 4.990 4.556 -0.001 0.000 0.353 220 H C -1.130 174.132 175.328 -0.110 0.000 1.178 220 H CA -1.042 54.926 56.048 -0.134 0.000 1.224 220 H CB 2.366 32.092 29.762 -0.060 0.000 1.702 220 H HN 0.474 nan 8.280 nan 0.000 0.550 221 L N 2.496 123.761 121.223 0.071 0.000 2.287 221 L HA 0.201 4.541 4.340 -0.001 0.000 0.287 221 L C -1.090 175.946 176.870 0.277 0.000 1.022 221 L CA -0.680 54.215 54.840 0.092 0.000 0.814 221 L CB 0.905 42.938 42.059 -0.044 0.000 1.217 221 L HN 0.341 nan 8.230 nan 0.000 0.420 222 L N 6.817 128.198 121.223 0.263 0.000 2.265 222 L HA 0.545 4.885 4.340 -0.001 0.000 0.288 222 L C -0.708 176.435 176.870 0.454 0.000 1.058 222 L CA 0.401 55.424 54.840 0.305 0.000 0.809 222 L CB 0.064 42.288 42.059 0.276 0.000 1.179 222 L HN 0.794 nan 8.230 nan 0.000 0.429 223 H N 3.450 122.604 119.070 0.141 0.000 3.042 223 H HA 0.627 5.182 4.556 -0.001 0.000 0.346 223 H C -1.523 173.761 175.328 -0.074 0.000 1.294 223 H CA -0.772 55.374 56.048 0.164 0.000 1.141 223 H CB 0.971 30.860 29.762 0.212 0.000 1.872 223 H HN 0.738 nan 8.280 nan 0.000 0.541 224 A N 1.532 124.321 122.820 -0.051 0.000 2.396 224 A HA 0.383 4.703 4.320 -0.001 0.000 0.279 224 A C 0.231 177.820 177.584 0.009 0.000 1.165 224 A CA 0.133 52.121 52.037 -0.082 0.000 0.824 224 A CB -0.059 18.983 19.000 0.071 0.000 1.100 224 A HN 0.619 nan 8.150 nan 0.000 0.516 225 S N 2.149 117.737 115.700 -0.186 0.000 2.438 225 S HA 0.348 4.818 4.470 -0.001 0.000 0.316 225 S C 1.360 175.697 174.600 -0.438 0.000 1.084 225 S CA -0.084 57.960 58.200 -0.260 0.000 1.107 225 S CB 0.654 63.667 63.200 -0.313 0.000 0.981 225 S HN 1.165 nan 8.310 nan 0.000 0.466 226 S N 5.263 120.483 115.700 -0.800 0.000 2.399 226 S HA -0.082 4.387 4.470 -0.001 0.000 0.231 226 S C 1.526 175.859 174.600 -0.444 0.000 1.022 226 S CA 0.655 58.248 58.200 -1.012 0.000 0.983 226 S CB -0.329 62.297 63.200 -0.957 0.000 0.803 226 S HN 0.793 nan 8.310 nan 0.000 0.480 227 K N 0.722 120.946 120.400 -0.294 0.000 2.103 227 K HA 0.044 4.364 4.320 -0.001 0.000 0.204 227 K C 1.800 178.319 176.600 -0.136 0.000 1.052 227 K CA 1.197 57.380 56.287 -0.172 0.000 0.945 227 K CB -0.045 32.386 32.500 -0.114 0.000 0.722 227 K HN 0.354 nan 8.250 nan 0.000 0.443 228 E N -0.658 119.455 120.200 -0.145 0.000 2.472 228 E HA 0.036 4.385 4.350 -0.001 0.000 0.196 228 E C 0.993 177.535 176.600 -0.097 0.000 1.033 228 E CA 0.493 56.829 56.400 -0.106 0.000 0.886 228 E CB 0.816 30.453 29.700 -0.105 0.000 0.944 228 E HN 0.456 nan 8.360 nan 0.000 0.492 229 G N 2.479 111.204 108.800 -0.125 0.000 2.153 229 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.252 229 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.252 229 G C 0.225 175.139 174.900 0.022 0.000 0.994 229 G CA 1.133 46.203 45.100 -0.051 0.000 0.698 229 G HN 0.376 nan 8.290 nan 0.000 0.521 230 K N -2.487 117.904 120.400 -0.015 0.000 2.672 230 K HA 0.594 4.914 4.320 -0.001 0.000 0.295 230 K C -0.670 175.862 176.600 -0.114 0.000 1.042 230 K CA -1.019 55.257 56.287 -0.020 0.000 0.869 230 K CB 0.932 33.410 32.500 -0.037 0.000 1.541 230 K HN 0.331 nan 8.250 nan 0.000 0.396 231 V N 1.810 121.626 119.914 -0.164 0.000 2.521 231 V HA 0.256 4.376 4.120 -0.001 0.000 0.286 231 V C 0.205 176.149 176.094 -0.249 0.000 1.034 231 V CA -0.164 61.940 62.300 -0.327 0.000 1.045 231 V CB 0.442 31.976 31.823 -0.482 0.000 0.974 231 V HN 0.553 nan 8.190 nan 0.000 0.480 232 V N 3.427 123.157 119.914 -0.306 0.000 3.078 232 V HA 0.702 4.821 4.120 -0.001 0.000 0.311 232 V C -0.458 175.574 176.094 -0.103 0.000 1.138 232 V CA -0.942 61.246 62.300 -0.186 0.000 1.007 232 V CB 2.098 33.814 31.823 -0.178 0.000 1.045 232 V HN 0.380 nan 8.190 nan 0.000 0.432 233 V N 2.728 122.638 119.914 -0.006 0.000 2.455 233 V HA 0.551 4.670 4.120 -0.001 0.000 0.273 233 V C 1.407 177.580 176.094 0.132 0.000 1.045 233 V CA 0.639 62.987 62.300 0.080 0.000 0.976 233 V CB 0.724 32.569 31.823 0.035 0.000 0.993 233 V HN 1.309 nan 8.190 nan 0.000 0.475 234 G N 3.847 112.802 108.800 0.258 0.000 2.391 234 G HA2 0.053 4.013 3.960 -0.001 0.000 0.234 234 G HA3 0.053 4.013 3.960 -0.001 0.000 0.234 234 G C 0.772 175.830 174.900 0.264 0.000 1.284 234 G CA -0.283 44.981 45.100 0.274 0.000 0.873 234 G HN 0.847 nan 8.290 nan 0.000 0.549 235 K N -0.143 120.354 120.400 0.161 0.000 2.147 235 K HA -0.056 4.263 4.320 -0.001 0.000 0.205 235 K C 1.680 178.384 176.600 0.173 0.000 1.049 235 K CA 1.581 57.951 56.287 0.139 0.000 0.936 235 K CB -0.096 32.445 32.500 0.069 0.000 0.722 235 K HN 0.701 nan 8.250 nan 0.000 0.446 236 T N -2.519 112.067 114.554 0.054 0.000 2.940 236 T HA 0.633 4.983 4.350 -0.001 0.000 0.288 236 T C -0.197 174.213 174.700 -0.483 0.000 1.045 236 T CA -1.077 60.964 62.100 -0.098 0.000 1.018 236 T CB 1.796 70.618 68.868 -0.077 0.000 1.151 236 T HN 0.082 nan 8.240 nan 0.000 0.529 237 A N 1.098 123.594 122.820 -0.540 0.000 2.520 237 A HA 0.378 4.698 4.320 -0.001 0.000 0.235 237 A C 1.458 178.820 177.584 -0.370 0.000 1.065 237 A CA -0.486 51.181 52.037 -0.617 0.000 0.764 237 A CB -0.400 18.409 19.000 -0.318 0.000 1.002 237 A HN 1.063 nan 8.150 nan 0.000 0.502 238 L N 3.031 124.055 121.223 -0.332 0.000 2.043 238 L HA -0.220 4.120 4.340 -0.001 0.000 0.212 238 L C 2.707 179.472 176.870 -0.175 0.000 1.075 238 L CA 3.145 57.852 54.840 -0.222 0.000 0.752 238 L CB -0.924 41.011 42.059 -0.208 0.000 0.891 238 L HN 0.907 nan 8.230 nan 0.000 0.432 239 S N -1.482 114.118 115.700 -0.167 0.000 2.383 239 S HA -0.326 4.144 4.470 -0.001 0.000 0.229 239 S C 1.975 176.511 174.600 -0.107 0.000 1.030 239 S CA 1.449 59.574 58.200 -0.126 0.000 1.002 239 S CB -0.761 62.372 63.200 -0.112 0.000 0.829 239 S HN 0.739 nan 8.310 nan 0.000 0.467 240 Q N 0.669 120.399 119.800 -0.116 0.000 2.049 240 Q HA -0.033 4.306 4.340 -0.001 0.000 0.198 240 Q C 2.281 178.233 176.000 -0.080 0.000 0.971 240 Q CA 1.268 57.017 55.803 -0.091 0.000 0.833 240 Q CB -0.261 28.422 28.738 -0.092 0.000 0.896 240 Q HN 0.721 nan 8.270 nan 0.000 0.434 241 M N 0.207 119.749 119.600 -0.096 0.000 2.082 241 M HA -0.243 4.236 4.480 -0.001 0.000 0.258 241 M C 1.759 178.018 176.300 -0.068 0.000 1.069 241 M CA 1.585 56.838 55.300 -0.079 0.000 1.102 241 M CB -0.050 32.489 32.600 -0.102 0.000 1.336 241 M HN 0.337 nan 8.290 nan 0.000 0.404 242 L N -0.117 121.058 121.223 -0.081 0.000 2.027 242 L HA -0.201 4.138 4.340 -0.001 0.000 0.206 242 L C 2.415 179.255 176.870 -0.051 0.000 1.074 242 L CA 1.457 56.256 54.840 -0.068 0.000 0.745 242 L CB -0.559 41.454 42.059 -0.076 0.000 0.898 242 L HN 0.262 nan 8.230 nan 0.000 0.433 243 K N -0.329 120.038 120.400 -0.054 0.000 2.283 243 K HA -0.134 4.185 4.320 -0.001 0.000 0.202 243 K C 1.362 177.941 176.600 -0.034 0.000 1.048 243 K CA 0.937 57.198 56.287 -0.043 0.000 0.948 243 K CB -0.045 32.427 32.500 -0.047 0.000 0.742 243 K HN 0.251 nan 8.250 nan 0.000 0.458 244 D N 0.203 120.582 120.400 -0.036 0.000 2.317 244 D HA -0.053 4.586 4.640 -0.001 0.000 0.211 244 D C 0.313 176.600 176.300 -0.022 0.000 0.966 244 D CA 0.712 54.696 54.000 -0.028 0.000 0.876 244 D CB 0.204 40.987 40.800 -0.029 0.000 0.927 244 D HN 0.012 nan 8.370 nan 0.000 0.519 245 R N 1.050 121.537 120.500 -0.022 0.000 2.393 245 R HA 0.141 4.481 4.340 -0.001 0.000 0.315 245 R C 1.319 177.611 176.300 -0.013 0.000 0.952 245 R CA -0.405 55.685 56.100 -0.016 0.000 0.842 245 R CB 1.114 31.406 30.300 -0.013 0.000 1.163 245 R HN -0.111 nan 8.270 nan 0.000 0.450 246 K N 1.387 121.781 120.400 -0.010 0.000 2.283 246 K HA -0.085 4.234 4.320 -0.001 0.000 0.202 246 K C 1.087 177.685 176.600 -0.003 0.000 1.048 246 K CA 1.746 58.030 56.287 -0.006 0.000 0.948 246 K CB 0.161 32.659 32.500 -0.003 0.000 0.742 246 K HN 0.478 nan 8.250 nan 0.000 0.458 247 S N 0.791 116.488 115.700 -0.005 0.000 2.489 247 S HA 0.066 4.536 4.470 -0.001 0.000 0.228 247 S C 0.839 175.435 174.600 -0.007 0.000 0.995 247 S CA -0.244 57.953 58.200 -0.005 0.000 0.934 247 S CB -0.379 62.817 63.200 -0.007 0.000 0.771 247 S HN 0.211 nan 8.310 nan 0.000 0.522 248 L N 2.373 123.591 121.223 -0.009 0.000 2.292 248 L HA 0.376 4.716 4.340 -0.001 0.000 0.284 248 L C 1.420 178.291 176.870 0.002 0.000 1.065 248 L CA -0.136 54.696 54.840 -0.013 0.000 0.806 248 L CB 1.558 43.600 42.059 -0.027 0.000 1.175 248 L HN 0.348 nan 8.230 nan 0.000 0.431 249 T N -1.886 112.682 114.554 0.024 0.000 2.971 249 T HA 0.491 4.841 4.350 -0.001 0.000 0.252 249 T C 0.611 175.404 174.700 0.154 0.000 1.022 249 T CA 0.260 62.407 62.100 0.078 0.000 0.980 249 T CB 0.899 69.814 68.868 0.077 0.000 1.044 249 T HN 0.811 nan 8.240 nan 0.000 0.501 250 G N 1.461 110.337 108.800 0.126 0.000 2.367 250 G HA2 0.431 4.390 3.960 -0.001 0.000 0.272 250 G HA3 0.431 4.390 3.960 -0.001 0.000 0.272 250 G C -2.034 172.936 174.900 0.117 0.000 1.271 250 G CA -0.476 44.704 45.100 0.133 0.000 0.893 250 G HN 0.928 nan 8.290 nan 0.000 0.485 251 I N -2.635 118.019 120.570 0.140 0.000 2.894 251 I HA 0.866 5.035 4.170 -0.001 0.000 0.302 251 I C -0.666 175.567 176.117 0.193 0.000 1.188 251 I CA -1.358 60.005 61.300 0.104 0.000 1.014 251 I CB 2.435 40.447 38.000 0.020 0.000 1.242 251 I HN 0.546 nan 8.210 nan 0.000 0.430 252 R N 2.924 123.519 120.500 0.158 0.000 2.664 252 R HA 0.813 5.153 4.340 -0.001 0.000 0.286 252 R C -1.369 175.028 176.300 0.163 0.000 0.967 252 R CA -1.053 55.163 56.100 0.194 0.000 0.933 252 R CB 2.688 33.091 30.300 0.172 0.000 1.146 252 R HN 0.501 nan 8.270 nan 0.000 0.468 253 V N 4.703 124.745 119.914 0.213 0.000 2.487 253 V HA 0.465 4.585 4.120 -0.001 0.000 0.298 253 V C -0.501 175.707 176.094 0.191 0.000 1.028 253 V CA -0.699 61.723 62.300 0.203 0.000 0.860 253 V CB 1.610 33.614 31.823 0.301 0.000 0.991 253 V HN 0.529 nan 8.190 nan 0.000 0.427 254 L N 4.548 125.863 121.223 0.153 0.000 2.354 254 L HA 0.786 5.125 4.340 -0.001 0.000 0.264 254 L C -0.340 176.601 176.870 0.119 0.000 1.008 254 L CA -0.799 54.124 54.840 0.139 0.000 0.819 254 L CB 2.298 44.449 42.059 0.152 0.000 1.339 254 L HN 0.574 nan 8.230 nan 0.000 0.420 255 R N 1.835 122.395 120.500 0.100 0.000 2.621 255 R HA 0.529 4.869 4.340 -0.001 0.000 0.284 255 R C -0.674 175.662 176.300 0.060 0.000 0.998 255 R CA -0.668 55.483 56.100 0.086 0.000 0.895 255 R CB 2.205 32.563 30.300 0.098 0.000 1.195 255 R HN 0.744 nan 8.270 nan 0.000 0.450 256 M N 0.000 119.631 119.600 0.052 0.000 2.572 256 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 256 M CA 0.000 55.321 55.300 0.034 0.000 0.988 256 M CB 0.000 32.623 32.600 0.039 0.000 1.302 256 M HN 0.000 nan 8.290 nan 0.000 0.411