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 3f0t_1_B DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTTT TQLLVALGSR DDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIYTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAXXXXXPPP ALTLIFDRHP IAALLCYPAA RYLMGSMTPQ AVLAFVALIP DATA SEQUENCE PTLPGTNIVL GALPEDRHID RLAKRXXPGE RLDLAMLAAI RRVYGLLANT DATA SEQUENCE VRYLQCGGSW REDWGQLSGX XXXXXXXXPQ SNAGPRPHIG DTLFTLFRAP DATA SEQUENCE ELLAPNGDLY NVFAWALDVL AKRLRSMHVF ILDYDQSPAG CRDALLQLTS DATA SEQUENCE GMVQTHVTTP GSIPTICDLA RTFAREMGE 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 46 M HA 0.000 nan 4.480 nan 0.000 0.227 46 M C 0.000 176.374 176.300 0.124 0.000 1.140 46 M CA 0.000 55.326 55.300 0.044 0.000 0.988 46 M CB 0.000 32.614 32.600 0.024 0.000 1.302 47 P HA 0.313 nan 4.420 nan 0.000 0.270 47 P C -0.345 177.026 177.300 0.117 0.000 1.223 47 P CA 0.099 63.253 63.100 0.090 0.000 0.785 47 P CB 0.304 32.035 31.700 0.051 0.000 0.923 48 T N -0.898 113.697 114.554 0.068 0.000 2.943 48 T HA 0.610 4.960 4.350 0.000 0.000 0.284 48 T C -0.376 174.328 174.700 0.006 0.000 1.015 48 T CA -0.840 61.269 62.100 0.014 0.000 1.042 48 T CB 1.298 70.137 68.868 -0.048 0.000 1.055 48 T HN 0.354 nan 8.240 nan 0.000 0.500 49 L N 1.592 122.814 121.223 -0.002 0.000 2.381 49 L HA 0.813 5.153 4.340 0.000 0.000 0.268 49 L C -1.703 175.175 176.870 0.013 0.000 0.997 49 L CA -1.185 53.663 54.840 0.014 0.000 0.818 49 L CB 1.958 44.042 42.059 0.042 0.000 1.310 49 L HN 0.787 nan 8.230 nan 0.000 0.416 50 L N 4.716 125.946 121.223 0.012 0.000 2.342 50 L HA 0.621 4.961 4.340 0.000 0.000 0.276 50 L C -0.951 175.943 176.870 0.040 0.000 0.997 50 L CA -0.148 54.702 54.840 0.017 0.000 0.838 50 L CB 1.036 43.086 42.059 -0.014 0.000 1.224 50 L HN 0.629 nan 8.230 nan 0.000 0.416 51 R N 4.423 124.974 120.500 0.085 0.000 2.393 51 R HA 0.769 5.109 4.340 0.000 0.000 0.310 51 R C -1.385 174.954 176.300 0.065 0.000 0.968 51 R CA -0.877 55.284 56.100 0.101 0.000 0.867 51 R CB 2.098 32.488 30.300 0.150 0.000 1.124 51 R HN 0.442 nan 8.270 nan 0.000 0.450 52 V N 4.169 124.090 119.914 0.012 0.000 2.525 52 V HA 0.291 4.411 4.120 0.000 0.000 0.299 52 V C -1.237 174.885 176.094 0.046 0.000 1.034 52 V CA -0.970 61.368 62.300 0.064 0.000 0.863 52 V CB 1.326 33.171 31.823 0.037 0.000 0.999 52 V HN 0.621 nan 8.190 nan 0.000 0.423 53 Y N 4.619 125.048 120.300 0.215 0.000 2.385 53 Y HA 0.534 5.084 4.550 0.000 0.000 0.341 53 Y C 0.284 176.295 175.900 0.185 0.000 0.965 53 Y CA -1.057 57.169 58.100 0.211 0.000 1.180 53 Y CB 1.092 39.627 38.460 0.125 0.000 1.139 53 Y HN 0.390 nan 8.280 nan 0.000 0.502 54 I N 4.245 124.997 120.570 0.305 0.000 2.337 54 I HA 0.192 4.362 4.170 0.000 0.000 0.291 54 I C 0.157 176.409 176.117 0.224 0.000 1.046 54 I CA -0.015 61.430 61.300 0.241 0.000 1.324 54 I CB 0.442 38.570 38.000 0.214 0.000 1.409 54 I HN 0.696 nan 8.210 nan 0.000 0.494 55 D N 3.323 123.825 120.400 0.171 0.000 2.801 55 D HA 0.767 5.407 4.640 0.000 0.000 0.277 55 D C -0.162 176.061 176.300 -0.129 0.000 1.125 55 D CA 0.139 54.194 54.000 0.091 0.000 1.102 55 D CB 2.903 43.803 40.800 0.167 0.000 1.400 55 D HN 0.678 nan 8.370 nan 0.000 0.601 56 G N 0.163 108.604 108.800 -0.598 0.000 2.479 56 G HA2 -0.026 3.934 3.960 0.000 0.000 0.686 56 G HA3 -0.026 3.934 3.960 0.000 0.000 0.686 56 G C -2.980 171.394 174.900 -0.876 0.000 1.295 56 G CA -1.026 43.372 45.100 -1.169 0.000 0.922 56 G HN 0.342 nan 8.290 nan 0.000 0.582 57 P HA 0.157 nan 4.420 nan 0.000 0.266 57 P C 0.288 177.616 177.300 0.047 0.000 1.193 57 P CA 0.093 63.171 63.100 -0.036 0.000 0.770 57 P CB 0.149 31.915 31.700 0.110 0.000 0.836 58 H N 0.977 120.199 119.070 0.253 0.000 2.679 58 H HA 0.288 4.844 4.556 0.000 0.000 0.369 58 H C 1.201 176.668 175.328 0.232 0.000 1.178 58 H CA -0.042 56.130 56.048 0.207 0.000 1.419 58 H CB -0.304 29.610 29.762 0.254 0.000 1.458 58 H HN 0.777 nan 8.280 nan 0.000 0.605 59 G N 1.202 110.100 108.800 0.163 0.000 2.141 59 G HA2 -0.268 3.692 3.960 0.000 0.000 0.242 59 G HA3 -0.268 3.692 3.960 0.000 0.000 0.242 59 G C 0.780 175.660 174.900 -0.034 0.000 0.982 59 G CA 0.475 45.649 45.100 0.122 0.000 0.662 59 G HN 0.593 nan 8.290 nan 0.000 0.527 60 M N -0.498 118.935 119.600 -0.279 0.000 2.516 60 M HA 0.359 4.839 4.480 0.000 0.000 0.259 60 M C 1.872 177.872 176.300 -0.500 0.000 1.146 60 M CA 1.411 56.384 55.300 -0.545 0.000 1.122 60 M CB 0.617 32.707 32.600 -0.849 0.000 1.341 60 M HN 1.153 nan 8.290 nan 0.000 0.478 61 G N 0.742 109.312 108.800 -0.384 0.000 2.151 61 G HA2 -0.156 3.804 3.960 0.000 0.000 0.140 61 G HA3 -0.156 3.804 3.960 0.000 0.000 0.140 61 G C 0.688 175.498 174.900 -0.150 0.000 1.020 61 G CA -0.079 44.907 45.100 -0.191 0.000 0.688 61 G HN 0.314 nan 8.290 nan 0.000 0.500 62 K N -0.045 120.186 120.400 -0.282 0.000 2.020 62 K HA -0.116 4.204 4.320 0.000 0.000 0.212 62 K C 2.537 179.182 176.600 0.075 0.000 1.050 62 K CA 2.012 58.277 56.287 -0.037 0.000 0.929 62 K CB -0.395 32.093 32.500 -0.020 0.000 0.714 62 K HN 0.325 nan 8.250 nan 0.000 0.443 63 T N 0.920 115.519 114.554 0.075 0.000 2.652 63 T HA -0.145 4.205 4.350 0.000 0.000 0.267 63 T C 2.032 176.748 174.700 0.026 0.000 1.039 63 T CA 1.983 64.144 62.100 0.100 0.000 1.153 63 T CB -0.475 68.479 68.868 0.143 0.000 0.863 63 T HN 0.302 nan 8.240 nan 0.000 0.428 64 T N 1.881 116.455 114.554 0.033 0.000 2.684 64 T HA -0.132 4.218 4.350 0.000 0.000 0.267 64 T C 2.295 176.995 174.700 -0.000 0.000 1.036 64 T CA 1.775 63.885 62.100 0.017 0.000 1.148 64 T CB -0.804 68.083 68.868 0.031 0.000 0.863 64 T HN 0.417 nan 8.240 nan 0.000 0.436 65 T N 1.807 116.390 114.554 0.048 0.000 2.720 65 T HA -0.124 4.226 4.350 0.000 0.000 0.268 65 T C 2.272 176.945 174.700 -0.044 0.000 1.037 65 T CA 1.694 63.821 62.100 0.046 0.000 1.144 65 T CB -0.702 68.273 68.868 0.178 0.000 0.864 65 T HN 0.419 nan 8.240 nan 0.000 0.444 66 T N 2.081 116.579 114.554 -0.093 0.000 2.737 66 T HA -0.098 4.252 4.350 0.000 0.000 0.265 66 T C 2.198 176.668 174.700 -0.383 0.000 1.038 66 T CA 0.864 62.807 62.100 -0.262 0.000 1.144 66 T CB -0.246 68.382 68.868 -0.400 0.000 0.866 66 T HN 0.274 nan 8.240 nan 0.000 0.434 67 Q N 0.740 120.325 119.800 -0.358 0.000 2.096 67 Q HA -0.002 4.338 4.340 0.000 0.000 0.204 67 Q C 2.505 178.414 176.000 -0.152 0.000 0.982 67 Q CA 1.173 56.816 55.803 -0.267 0.000 0.850 67 Q CB -0.663 27.999 28.738 -0.126 0.000 0.901 67 Q HN 0.503 nan 8.270 nan 0.000 0.422 68 L N 0.038 121.198 121.223 -0.106 0.000 2.083 68 L HA -0.202 4.138 4.340 0.000 0.000 0.209 68 L C 2.397 179.219 176.870 -0.079 0.000 1.083 68 L CA 0.530 55.328 54.840 -0.070 0.000 0.752 68 L CB -0.443 41.589 42.059 -0.046 0.000 0.899 68 L HN 0.193 nan 8.230 nan 0.000 0.433 69 L N -0.619 120.543 121.223 -0.102 0.000 2.056 69 L HA -0.143 4.197 4.340 0.000 0.000 0.207 69 L C 2.351 179.162 176.870 -0.098 0.000 1.078 69 L CA 1.566 56.348 54.840 -0.096 0.000 0.749 69 L CB -0.305 41.691 42.059 -0.105 0.000 0.901 69 L HN -0.083 nan 8.230 nan 0.000 0.433 70 V N 0.027 119.863 119.914 -0.131 0.000 2.490 70 V HA -0.241 3.880 4.120 0.000 0.000 0.250 70 V C 2.676 178.728 176.094 -0.069 0.000 1.061 70 V CA 1.433 63.669 62.300 -0.106 0.000 1.064 70 V CB -1.297 30.444 31.823 -0.138 0.000 0.670 70 V HN 0.583 nan 8.190 nan 0.000 0.461 71 A N -0.583 122.197 122.820 -0.067 0.000 2.172 71 A HA -0.014 4.306 4.320 0.000 0.000 0.216 71 A C 2.140 179.701 177.584 -0.038 0.000 1.154 71 A CA 1.086 53.097 52.037 -0.043 0.000 0.701 71 A CB -0.371 18.606 19.000 -0.039 0.000 0.789 71 A HN 0.535 nan 8.150 nan 0.000 0.465 72 L N -0.878 120.318 121.223 -0.045 0.000 2.095 72 L HA 0.067 4.407 4.340 0.000 0.000 0.204 72 L C 1.873 178.723 176.870 -0.034 0.000 1.080 72 L CA 0.444 55.261 54.840 -0.039 0.000 0.759 72 L CB -0.722 41.311 42.059 -0.044 0.000 0.914 72 L HN 0.465 nan 8.230 nan 0.000 0.439 73 G N -0.860 107.918 108.800 -0.038 0.000 2.588 73 G HA2 0.241 4.202 3.960 0.000 0.000 0.281 73 G HA3 0.241 4.202 3.960 0.000 0.000 0.281 73 G C -0.029 174.854 174.900 -0.027 0.000 1.236 73 G CA -0.233 44.847 45.100 -0.033 0.000 0.969 73 G HN 0.080 nan 8.290 nan 0.000 0.504 74 S N -1.357 114.329 115.700 -0.024 0.000 2.612 74 S HA 0.023 4.493 4.470 0.000 0.000 0.253 74 S C 1.933 176.522 174.600 -0.020 0.000 1.346 74 S CA 0.092 58.280 58.200 -0.020 0.000 0.976 74 S CB 0.670 63.859 63.200 -0.018 0.000 0.949 74 S HN 0.598 nan 8.310 nan 0.000 0.584 75 R N 1.100 121.590 120.500 -0.016 0.000 2.062 75 R HA -0.039 4.301 4.340 0.000 0.000 0.231 75 R C 0.911 177.200 176.300 -0.018 0.000 1.136 75 R CA 2.491 58.582 56.100 -0.015 0.000 0.948 75 R CB -0.694 29.599 30.300 -0.012 0.000 0.845 75 R HN 0.863 nan 8.270 nan 0.000 0.430 76 D N -0.715 119.673 120.400 -0.020 0.000 2.525 76 D HA 0.013 4.654 4.640 0.000 0.000 0.229 76 D C -0.062 176.222 176.300 -0.027 0.000 1.202 76 D CA -0.039 53.947 54.000 -0.024 0.000 0.828 76 D CB 0.312 41.099 40.800 -0.021 0.000 1.008 76 D HN 0.408 nan 8.370 nan 0.000 0.493 77 D N 0.083 120.467 120.400 -0.027 0.000 2.392 77 D HA 0.081 4.721 4.640 0.000 0.000 0.206 77 D C 0.511 176.790 176.300 -0.036 0.000 1.046 77 D CA -0.238 53.745 54.000 -0.029 0.000 0.865 77 D CB 0.896 41.681 40.800 -0.026 0.000 0.969 77 D HN 0.395 nan 8.370 nan 0.000 0.509 78 I N 0.736 121.282 120.570 -0.040 0.000 2.692 78 I HA 0.364 4.534 4.170 0.000 0.000 0.293 78 I C -1.916 174.172 176.117 -0.048 0.000 1.200 78 I CA -0.821 60.450 61.300 -0.049 0.000 1.036 78 I CB 2.295 40.265 38.000 -0.050 0.000 1.258 78 I HN -0.300 nan 8.210 nan 0.000 0.421 79 V N 6.595 126.469 119.914 -0.068 0.000 2.876 79 V HA 0.411 4.531 4.120 0.000 0.000 0.312 79 V C -1.369 174.690 176.094 -0.059 0.000 1.085 79 V CA -0.718 61.543 62.300 -0.065 0.000 0.945 79 V CB 1.960 33.720 31.823 -0.105 0.000 1.017 79 V HN 0.594 nan 8.190 nan 0.000 0.428 80 Y N 3.241 123.430 120.300 -0.184 0.000 2.331 80 Y HA 0.670 5.220 4.550 0.000 0.000 0.338 80 Y C -0.408 175.342 175.900 -0.250 0.000 0.992 80 Y CA -1.415 56.562 58.100 -0.204 0.000 1.121 80 Y CB 1.810 40.205 38.460 -0.108 0.000 1.184 80 Y HN 0.356 nan 8.280 nan 0.000 0.469 81 V N 9.953 129.517 119.914 -0.584 0.000 2.288 81 V HA 0.296 4.416 4.120 0.000 0.000 0.266 81 V C -1.978 173.577 176.094 -0.897 0.000 1.048 81 V CA -1.658 60.167 62.300 -0.791 0.000 0.842 81 V CB 0.341 31.546 31.823 -1.030 0.000 1.064 81 V HN 0.675 nan 8.190 nan 0.000 0.472 82 P HA 0.095 nan 4.420 nan 0.000 0.275 82 P C -0.096 177.122 177.300 -0.137 0.000 1.270 82 P CA -0.454 62.168 63.100 -0.796 0.000 0.791 82 P CB 1.046 32.428 31.700 -0.529 0.000 1.089 83 E N 1.297 121.479 120.200 -0.029 0.000 2.366 83 E HA 0.039 4.389 4.350 0.000 0.000 0.266 83 E C -1.548 174.914 176.600 -0.229 0.000 1.015 83 E CA -1.725 54.680 56.400 0.008 0.000 0.906 83 E CB 0.100 29.859 29.700 0.098 0.000 0.979 83 E HN 0.240 nan 8.360 nan 0.000 0.443 84 P HA -0.015 nan 4.420 nan 0.000 0.218 84 P C 0.672 177.347 177.300 -1.042 0.000 1.793 84 P CA -0.052 62.633 63.100 -0.692 0.000 0.941 84 P CB 0.204 31.494 31.700 -0.684 0.000 1.919 85 M N 0.055 119.261 119.600 -0.656 0.000 2.149 85 M HA -0.100 4.380 4.480 0.000 0.000 0.261 85 M C 1.561 177.759 176.300 -0.169 0.000 1.064 85 M CA 1.852 56.962 55.300 -0.316 0.000 1.102 85 M CB -1.729 30.840 32.600 -0.053 0.000 1.369 85 M HN 0.108 nan 8.290 nan 0.000 0.408 86 T N -0.665 113.776 114.554 -0.189 0.000 2.833 86 T HA -0.187 4.163 4.350 0.000 0.000 0.269 86 T C 1.610 176.238 174.700 -0.121 0.000 1.054 86 T CA 1.143 63.170 62.100 -0.122 0.000 1.135 86 T CB -0.432 68.362 68.868 -0.124 0.000 0.869 86 T HN 0.353 nan 8.240 nan 0.000 0.466 87 Y N 0.442 120.555 120.300 -0.311 0.000 2.163 87 Y HA -0.110 4.441 4.550 0.000 0.000 0.288 87 Y C 1.984 177.860 175.900 -0.039 0.000 1.136 87 Y CA 1.101 59.057 58.100 -0.240 0.000 1.147 87 Y CB -0.223 38.012 38.460 -0.375 0.000 0.987 87 Y HN 0.209 nan 8.280 nan 0.000 0.509 88 W N 0.171 121.471 121.300 0.001 0.000 2.402 88 W HA -0.039 4.621 4.660 0.000 0.000 0.286 88 W C 2.573 179.033 176.519 -0.098 0.000 1.221 88 W CA 1.263 58.578 57.345 -0.050 0.000 1.257 88 W CB -1.058 28.401 29.460 -0.003 0.000 1.120 88 W HN 0.098 nan 8.180 nan 0.000 0.551 89 R N -0.471 120.112 120.500 0.139 0.000 2.140 89 R HA 0.012 4.352 4.340 0.000 0.000 0.213 89 R C 1.530 177.818 176.300 -0.021 0.000 1.059 89 R CA 1.291 57.426 56.100 0.058 0.000 1.000 89 R CB 0.173 30.507 30.300 0.056 0.000 0.910 89 R HN -0.027 nan 8.270 nan 0.000 0.455 90 V N -1.042 118.825 119.914 -0.078 0.000 3.177 90 V HA 0.022 4.142 4.120 0.000 0.000 0.219 90 V C 1.779 177.763 176.094 -0.183 0.000 1.344 90 V CA 0.026 62.262 62.300 -0.106 0.000 1.324 90 V CB -0.120 31.657 31.823 -0.077 0.000 1.165 90 V HN 0.095 nan 8.190 nan 0.000 0.510 91 L N 1.201 122.269 121.223 -0.258 0.000 1.994 91 L HA -0.029 4.311 4.340 0.000 0.000 0.208 91 L C 2.531 179.064 176.870 -0.562 0.000 1.071 91 L CA 2.317 56.958 54.840 -0.332 0.000 0.745 91 L CB -1.021 40.902 42.059 -0.226 0.000 0.892 91 L HN 0.529 nan 8.230 nan 0.000 0.431 92 G N -1.107 106.989 108.800 -1.173 0.000 2.453 92 G HA2 0.340 4.300 3.960 0.000 0.000 0.215 92 G HA3 0.340 4.300 3.960 0.000 0.000 0.215 92 G C 0.431 175.108 174.900 -0.373 0.000 1.147 92 G CA 0.737 45.210 45.100 -1.045 0.000 0.802 92 G HN 0.501 nan 8.290 nan 0.000 0.535 93 A N -1.283 121.366 122.820 -0.287 0.000 2.511 93 A HA 0.666 4.986 4.320 0.000 0.000 0.293 93 A C -0.829 176.698 177.584 -0.095 0.000 1.098 93 A CA 0.008 51.968 52.037 -0.129 0.000 0.643 93 A CB 0.445 19.403 19.000 -0.070 0.000 1.302 93 A HN 0.528 nan 8.150 nan 0.000 0.446 94 S N 0.816 116.484 115.700 -0.053 0.000 2.438 94 S HA 0.478 4.949 4.470 0.000 0.000 0.293 94 S C -0.318 174.276 174.600 -0.010 0.000 1.141 94 S CA 0.026 58.207 58.200 -0.032 0.000 1.080 94 S CB -0.091 63.094 63.200 -0.025 0.000 0.978 94 S HN 0.715 nan 8.310 nan 0.000 0.479 95 E N 3.035 123.239 120.200 0.006 0.000 2.183 95 E HA -0.161 4.189 4.350 0.000 0.000 0.196 95 E C 0.872 177.487 176.600 0.025 0.000 1.364 95 E CA 0.978 57.395 56.400 0.027 0.000 0.700 95 E CB -2.352 27.361 29.700 0.021 0.000 1.106 95 E HN 0.790 nan 8.360 nan 0.000 0.347 96 T N 0.066 114.635 114.554 0.025 0.000 2.720 96 T HA -0.153 4.197 4.350 0.000 0.000 0.268 96 T C 1.952 176.621 174.700 -0.052 0.000 1.037 96 T CA 1.163 63.250 62.100 -0.022 0.000 1.144 96 T CB 0.091 68.934 68.868 -0.041 0.000 0.864 96 T HN 0.249 nan 8.240 nan 0.000 0.444 97 I N 1.809 122.368 120.570 -0.017 0.000 2.163 97 I HA -0.143 4.027 4.170 0.000 0.000 0.243 97 I C 2.944 179.143 176.117 0.137 0.000 1.085 97 I CA 1.284 62.593 61.300 0.016 0.000 1.347 97 I CB -1.717 36.337 38.000 0.089 0.000 1.044 97 I HN 0.203 nan 8.210 nan 0.000 0.408 98 A N 1.012 123.895 122.820 0.106 0.000 1.902 98 A HA -0.272 4.048 4.320 0.000 0.000 0.217 98 A C 2.168 179.805 177.584 0.087 0.000 1.181 98 A CA 2.206 54.308 52.037 0.110 0.000 0.623 98 A CB -1.017 18.017 19.000 0.057 0.000 0.818 98 A HN 0.499 nan 8.150 nan 0.000 0.443 99 N N 0.149 118.871 118.700 0.037 0.000 2.104 99 N HA -0.124 4.616 4.740 0.000 0.000 0.190 99 N C 1.451 176.956 175.510 -0.009 0.000 1.024 99 N CA 1.939 54.997 53.050 0.014 0.000 0.853 99 N CB -0.396 38.087 38.487 -0.006 0.000 1.008 99 N HN 0.537 nan 8.380 nan 0.000 0.424 100 I N -0.787 119.744 120.570 -0.064 0.000 2.163 100 I HA -0.281 3.889 4.170 0.000 0.000 0.240 100 I C 1.501 177.509 176.117 -0.181 0.000 1.081 100 I CA 1.083 62.281 61.300 -0.171 0.000 1.353 100 I CB -0.382 37.419 38.000 -0.332 0.000 1.054 100 I HN 0.166 nan 8.210 nan 0.000 0.407 101 Y N 0.798 121.085 120.300 -0.023 0.000 2.224 101 Y HA -0.218 4.332 4.550 0.000 0.000 0.289 101 Y C 2.848 178.772 175.900 0.041 0.000 1.146 101 Y CA 1.623 59.725 58.100 0.003 0.000 1.182 101 Y CB -0.975 37.475 38.460 -0.017 0.000 0.983 101 Y HN 0.118 nan 8.280 nan 0.000 0.524 102 T N -1.204 113.450 114.554 0.168 0.000 2.821 102 T HA -0.142 4.208 4.350 0.000 0.000 0.267 102 T C 1.901 176.679 174.700 0.131 0.000 1.046 102 T CA 1.852 64.040 62.100 0.147 0.000 1.139 102 T CB -0.424 68.502 68.868 0.096 0.000 0.871 102 T HN 0.349 nan 8.240 nan 0.000 0.454 103 T N 1.602 116.196 114.554 0.067 0.000 2.777 103 T HA -0.116 4.234 4.350 0.000 0.000 0.266 103 T C 2.094 176.815 174.700 0.034 0.000 1.040 103 T CA 1.221 63.342 62.100 0.035 0.000 1.141 103 T CB -0.267 68.603 68.868 0.003 0.000 0.868 103 T HN 0.247 nan 8.240 nan 0.000 0.444 104 Q N 0.591 120.411 119.800 0.034 0.000 2.084 104 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 104 Q C 1.985 178.031 176.000 0.076 0.000 0.978 104 Q CA 1.931 57.755 55.803 0.035 0.000 0.844 104 Q CB -0.489 28.259 28.738 0.018 0.000 0.898 104 Q HN 0.732 nan 8.270 nan 0.000 0.426 105 H N -0.116 118.979 119.070 0.042 0.000 2.290 105 H HA -0.028 4.528 4.556 0.000 0.000 0.298 105 H C 1.848 177.191 175.328 0.024 0.000 1.087 105 H CA 2.289 58.362 56.048 0.043 0.000 1.291 105 H CB 0.022 29.817 29.762 0.055 0.000 1.369 105 H HN 0.197 nan 8.280 nan 0.000 0.492 106 R N -0.534 119.921 120.500 -0.075 0.000 2.105 106 R HA -0.119 4.221 4.340 0.000 0.000 0.239 106 R C 2.355 178.584 176.300 -0.118 0.000 1.135 106 R CA 1.325 57.346 56.100 -0.131 0.000 0.967 106 R CB -0.429 29.865 30.300 -0.010 0.000 0.861 106 R HN 0.327 nan 8.270 nan 0.000 0.442 107 L N 1.444 122.627 121.223 -0.066 0.000 2.027 107 L HA -0.147 4.193 4.340 0.000 0.000 0.206 107 L C 1.241 178.068 176.870 -0.072 0.000 1.074 107 L CA 1.939 56.748 54.840 -0.052 0.000 0.745 107 L CB -0.405 41.638 42.059 -0.026 0.000 0.898 107 L HN 0.063 nan 8.230 nan 0.000 0.433 108 D N -0.757 119.592 120.400 -0.084 0.000 2.309 108 D HA -0.142 4.498 4.640 0.000 0.000 0.212 108 D C 1.712 177.942 176.300 -0.117 0.000 0.968 108 D CA 0.709 54.660 54.000 -0.080 0.000 0.882 108 D CB 0.021 40.793 40.800 -0.047 0.000 0.918 108 D HN 0.506 nan 8.370 nan 0.000 0.503 109 Q N -0.652 119.036 119.800 -0.186 0.000 2.356 109 Q HA 0.188 4.528 4.340 0.000 0.000 0.205 109 Q C 1.406 177.344 176.000 -0.103 0.000 0.901 109 Q CA 0.443 56.142 55.803 -0.174 0.000 0.938 109 Q CB 0.857 29.422 28.738 -0.288 0.000 1.081 109 Q HN 0.315 nan 8.270 nan 0.000 0.517 110 G N 1.494 110.243 108.800 -0.084 0.000 2.148 110 G HA2 -0.331 3.629 3.960 0.000 0.000 0.254 110 G HA3 -0.331 3.629 3.960 0.000 0.000 0.254 110 G C 0.708 175.580 174.900 -0.046 0.000 0.981 110 G CA 0.697 45.766 45.100 -0.053 0.000 0.670 110 G HN 0.445 nan 8.290 nan 0.000 0.528 111 E N -0.509 119.656 120.200 -0.058 0.000 2.285 111 E HA 0.189 4.539 4.350 0.000 0.000 0.194 111 E C 1.490 178.076 176.600 -0.024 0.000 0.997 111 E CA 1.113 57.490 56.400 -0.039 0.000 0.845 111 E CB 0.124 29.798 29.700 -0.043 0.000 0.782 111 E HN 0.913 nan 8.360 nan 0.000 0.491 112 I N -2.810 117.744 120.570 -0.026 0.000 2.969 112 I HA 0.391 4.562 4.170 0.000 0.000 0.307 112 I C -0.040 176.068 176.117 -0.015 0.000 1.149 112 I CA -1.288 60.004 61.300 -0.014 0.000 1.008 112 I CB 2.075 40.070 38.000 -0.008 0.000 1.232 112 I HN -0.229 nan 8.210 nan 0.000 0.435 113 S N 2.621 118.316 115.700 -0.008 0.000 2.655 113 S HA 0.598 5.068 4.470 0.000 0.000 0.265 113 S C 1.136 175.734 174.600 -0.004 0.000 1.240 113 S CA -0.064 58.132 58.200 -0.006 0.000 0.986 113 S CB 1.554 64.753 63.200 -0.002 0.000 0.985 113 S HN 1.019 nan 8.310 nan 0.000 0.562 114 A N 1.066 123.885 122.820 -0.002 0.000 1.930 114 A HA 0.181 4.501 4.320 0.000 0.000 0.217 114 A C 2.143 179.734 177.584 0.012 0.000 1.175 114 A CA 1.499 53.538 52.037 0.003 0.000 0.627 114 A CB -1.745 17.256 19.000 0.003 0.000 0.815 114 A HN 1.112 nan 8.150 nan 0.000 0.443 115 G N -0.209 108.598 108.800 0.011 0.000 2.408 115 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 115 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 115 G C 1.144 176.052 174.900 0.014 0.000 1.150 115 G CA 1.116 46.225 45.100 0.014 0.000 0.776 115 G HN 0.471 nan 8.290 nan 0.000 0.542 116 D N 1.149 121.554 120.400 0.010 0.000 2.117 116 D HA -0.045 4.595 4.640 0.000 0.000 0.198 116 D C 2.841 179.148 176.300 0.012 0.000 0.982 116 D CA 1.217 55.222 54.000 0.009 0.000 0.828 116 D CB -0.355 40.448 40.800 0.005 0.000 0.967 116 D HN 0.308 nan 8.370 nan 0.000 0.464 117 A N 1.320 124.146 122.820 0.010 0.000 1.902 117 A HA -0.032 4.288 4.320 0.000 0.000 0.217 117 A C 2.351 179.948 177.584 0.022 0.000 1.181 117 A CA 2.089 54.133 52.037 0.011 0.000 0.623 117 A CB -0.642 18.361 19.000 0.005 0.000 0.818 117 A HN 0.233 nan 8.150 nan 0.000 0.443 118 A N 0.092 122.929 122.820 0.029 0.000 1.883 118 A HA -0.056 4.264 4.320 0.000 0.000 0.217 118 A C 2.352 179.964 177.584 0.047 0.000 1.186 118 A CA 2.443 54.507 52.037 0.045 0.000 0.624 118 A CB -1.351 17.675 19.000 0.044 0.000 0.822 118 A HN 1.157 nan 8.150 nan 0.000 0.444 119 V N -2.386 117.548 119.914 0.033 0.000 2.407 119 V HA -0.167 3.954 4.120 0.000 0.000 0.248 119 V C 2.180 178.297 176.094 0.038 0.000 1.055 119 V CA 2.102 64.421 62.300 0.032 0.000 1.049 119 V CB -1.358 30.478 31.823 0.021 0.000 0.662 119 V HN 0.204 nan 8.190 nan 0.000 0.455 120 V N -0.124 119.807 119.914 0.029 0.000 2.307 120 V HA -0.188 3.933 4.120 0.000 0.000 0.245 120 V C 2.795 178.904 176.094 0.026 0.000 1.045 120 V CA 2.426 64.740 62.300 0.022 0.000 1.024 120 V CB -0.613 31.216 31.823 0.011 0.000 0.651 120 V HN 0.400 nan 8.190 nan 0.000 0.449 121 M N -0.305 119.315 119.600 0.033 0.000 2.132 121 M HA -0.118 4.362 4.480 0.000 0.000 0.263 121 M C 2.283 178.644 176.300 0.102 0.000 1.065 121 M CA 1.860 57.182 55.300 0.037 0.000 1.122 121 M CB -1.702 30.925 32.600 0.045 0.000 1.365 121 M HN 0.395 nan 8.290 nan 0.000 0.411 122 T N 0.713 115.360 114.554 0.155 0.000 2.674 122 T HA -0.100 4.251 4.350 0.000 0.000 0.265 122 T C 2.130 176.991 174.700 0.268 0.000 1.039 122 T CA 1.949 64.222 62.100 0.289 0.000 1.150 122 T CB -0.263 68.694 68.868 0.149 0.000 0.864 122 T HN 0.345 nan 8.240 nan 0.000 0.427 123 S N 1.335 117.118 115.700 0.140 0.000 2.370 123 S HA -0.057 4.413 4.470 0.000 0.000 0.226 123 S C 2.564 177.211 174.600 0.077 0.000 1.033 123 S CA 0.991 59.255 58.200 0.106 0.000 1.011 123 S CB -0.590 62.647 63.200 0.061 0.000 0.852 123 S HN 0.587 nan 8.310 nan 0.000 0.457 124 A N 1.311 124.152 122.820 0.036 0.000 1.902 124 A HA -0.130 4.190 4.320 0.000 0.000 0.217 124 A C 2.116 179.660 177.584 -0.066 0.000 1.181 124 A CA 1.177 53.198 52.037 -0.027 0.000 0.623 124 A CB -0.488 18.471 19.000 -0.069 0.000 0.818 124 A HN 0.348 nan 8.150 nan 0.000 0.443 125 Q N -0.570 119.194 119.800 -0.059 0.000 2.291 125 Q HA -0.049 4.291 4.340 0.000 0.000 0.205 125 Q C 2.017 177.932 176.000 -0.141 0.000 0.970 125 Q CA 0.663 56.357 55.803 -0.183 0.000 0.876 125 Q CB -0.312 28.219 28.738 -0.345 0.000 0.935 125 Q HN 0.631 nan 8.270 nan 0.000 0.455 126 I N 0.424 121.013 120.570 0.032 0.000 2.252 126 I HA -0.194 3.977 4.170 0.000 0.000 0.245 126 I C 1.926 178.103 176.117 0.099 0.000 1.102 126 I CA 1.309 62.675 61.300 0.110 0.000 1.385 126 I CB -1.169 36.940 38.000 0.183 0.000 1.064 126 I HN 0.150 nan 8.210 nan 0.000 0.414 127 T N 1.041 115.657 114.554 0.104 0.000 2.746 127 T HA -0.145 4.205 4.350 0.000 0.000 0.267 127 T C 1.997 176.852 174.700 0.259 0.000 1.039 127 T CA 1.130 63.355 62.100 0.209 0.000 1.142 127 T CB -0.081 68.862 68.868 0.125 0.000 0.866 127 T HN 0.108 nan 8.240 nan 0.000 0.444 128 M N 1.116 120.720 119.600 0.008 0.000 2.080 128 M HA 0.001 4.481 4.480 0.000 0.000 0.260 128 M C 2.709 179.042 176.300 0.055 0.000 1.068 128 M CA 1.572 56.780 55.300 -0.154 0.000 1.109 128 M CB -1.631 30.694 32.600 -0.458 0.000 1.342 128 M HN 0.400 nan 8.290 nan 0.000 0.405 129 G N -0.859 107.937 108.800 -0.007 0.000 2.712 129 G HA2 -0.074 3.886 3.960 0.000 0.000 0.212 129 G HA3 -0.074 3.886 3.960 0.000 0.000 0.212 129 G C 1.448 176.324 174.900 -0.039 0.000 1.142 129 G CA 0.508 45.615 45.100 0.013 0.000 0.789 129 G HN 0.362 nan 8.290 nan 0.000 0.535 130 M N 2.166 121.740 119.600 -0.045 0.000 2.088 130 M HA -0.014 4.467 4.480 0.000 0.000 0.256 130 M C -0.418 175.738 176.300 -0.241 0.000 1.071 130 M CA 1.659 56.888 55.300 -0.118 0.000 1.097 130 M CB -1.235 31.281 32.600 -0.140 0.000 1.315 130 M HN 0.045 nan 8.290 nan 0.000 0.406 131 P HA -0.146 nan 4.420 nan 0.000 0.215 131 P C 1.033 178.400 177.300 0.113 0.000 1.153 131 P CA 1.532 64.461 63.100 -0.285 0.000 0.853 131 P CB -0.411 31.031 31.700 -0.429 0.000 0.788 132 Y N -0.078 120.308 120.300 0.144 0.000 2.200 132 Y HA -0.055 4.495 4.550 0.000 0.000 0.290 132 Y C 2.603 178.525 175.900 0.037 0.000 1.137 132 Y CA 0.463 58.629 58.100 0.109 0.000 1.163 132 Y CB -1.917 36.593 38.460 0.083 0.000 0.988 132 Y HN -0.095 nan 8.280 nan 0.000 0.518 133 A N 0.360 123.282 122.820 0.170 0.000 1.877 133 A HA -0.152 4.168 4.320 0.000 0.000 0.216 133 A C 2.444 180.072 177.584 0.074 0.000 1.186 133 A CA 2.521 54.611 52.037 0.089 0.000 0.620 133 A CB -1.411 17.630 19.000 0.069 0.000 0.822 133 A HN 0.342 nan 8.150 nan 0.000 0.443 134 V N -2.701 117.251 119.914 0.064 0.000 2.427 134 V HA -0.170 3.950 4.120 0.000 0.000 0.248 134 V C 2.180 178.341 176.094 0.112 0.000 1.051 134 V CA 2.701 65.040 62.300 0.064 0.000 1.048 134 V CB -1.863 29.976 31.823 0.026 0.000 0.666 134 V HN 0.408 nan 8.190 nan 0.000 0.456 135 T N 0.387 115.044 114.554 0.171 0.000 2.684 135 T HA -0.225 4.125 4.350 0.000 0.000 0.267 135 T C 1.826 176.622 174.700 0.160 0.000 1.036 135 T CA 2.061 64.282 62.100 0.202 0.000 1.148 135 T CB -0.592 68.421 68.868 0.241 0.000 0.863 135 T HN 0.760 nan 8.240 nan 0.000 0.436 136 D N 1.034 121.500 120.400 0.110 0.000 2.117 136 D HA -0.102 4.538 4.640 0.000 0.000 0.197 136 D C 2.345 178.685 176.300 0.066 0.000 0.987 136 D CA 1.320 55.353 54.000 0.055 0.000 0.829 136 D CB -0.091 40.689 40.800 -0.034 0.000 0.961 136 D HN 0.371 nan 8.370 nan 0.000 0.460 137 A N 0.771 123.629 122.820 0.063 0.000 1.902 137 A HA -0.146 4.174 4.320 0.000 0.000 0.217 137 A C 2.542 180.163 177.584 0.063 0.000 1.181 137 A CA 2.302 54.371 52.037 0.053 0.000 0.623 137 A CB -0.835 18.193 19.000 0.046 0.000 0.818 137 A HN 0.322 nan 8.150 nan 0.000 0.443 138 V N -2.973 116.995 119.914 0.090 0.000 2.951 138 V HA 0.012 4.132 4.120 0.000 0.000 0.255 138 V C 2.130 178.322 176.094 0.163 0.000 1.088 138 V CA 1.537 63.901 62.300 0.106 0.000 1.109 138 V CB -0.543 31.352 31.823 0.120 0.000 0.724 138 V HN 0.304 nan 8.190 nan 0.000 0.471 139 L N 1.476 122.806 121.223 0.178 0.000 2.131 139 L HA 0.355 4.696 4.340 0.000 0.000 0.206 139 L C 2.656 179.638 176.870 0.188 0.000 1.087 139 L CA 1.891 56.876 54.840 0.241 0.000 0.767 139 L CB -0.974 41.220 42.059 0.225 0.000 0.917 139 L HN 0.268 nan 8.230 nan 0.000 0.441 140 A N 0.727 123.611 122.820 0.108 0.000 1.896 140 A HA -0.227 4.094 4.320 0.000 0.000 0.220 140 A C 0.093 177.695 177.584 0.029 0.000 1.206 140 A CA 2.494 54.571 52.037 0.066 0.000 0.647 140 A CB -2.267 16.757 19.000 0.040 0.000 0.828 140 A HN 0.459 nan 8.150 nan 0.000 0.455 141 P HA -0.131 nan 4.420 nan 0.000 0.221 141 P C 0.906 178.104 177.300 -0.171 0.000 1.145 141 P CA 1.275 64.288 63.100 -0.145 0.000 0.795 141 P CB -0.178 31.370 31.700 -0.252 0.000 0.775 142 H N -1.636 117.468 119.070 0.058 0.000 2.544 142 H HA 0.102 4.658 4.556 0.000 0.000 0.269 142 H C 0.760 176.131 175.328 0.071 0.000 0.970 142 H CA 0.319 56.404 56.048 0.061 0.000 1.219 142 H CB 0.137 29.936 29.762 0.062 0.000 1.421 142 H HN 0.109 nan 8.280 nan 0.000 0.555 143 I N 1.698 122.369 120.570 0.169 0.000 2.352 143 I HA 0.192 4.362 4.170 0.000 0.000 0.290 143 I C 1.322 177.508 176.117 0.115 0.000 1.036 143 I CA -0.063 61.322 61.300 0.141 0.000 1.336 143 I CB 0.811 38.890 38.000 0.131 0.000 1.407 143 I HN 0.027 nan 8.210 nan 0.000 0.497 144 G N 4.332 113.209 108.800 0.128 0.000 2.736 144 G HA2 0.612 4.572 3.960 0.000 0.000 0.229 144 G HA3 0.612 4.572 3.960 0.000 0.000 0.229 144 G C 0.161 175.139 174.900 0.130 0.000 1.380 144 G CA -0.542 44.636 45.100 0.129 0.000 1.040 144 G HN 0.711 nan 8.290 nan 0.000 0.568 145 G N -1.037 107.856 108.800 0.155 0.000 2.606 145 G HA2 0.429 4.389 3.960 0.000 0.000 0.252 145 G HA3 0.429 4.389 3.960 0.000 0.000 0.252 145 G C -0.166 174.805 174.900 0.117 0.000 1.206 145 G CA -0.375 44.810 45.100 0.141 0.000 0.861 145 G HN 0.542 nan 8.290 nan 0.000 0.561 146 E N -0.181 120.068 120.200 0.082 0.000 2.360 146 E HA 0.399 4.749 4.350 0.000 0.000 0.269 146 E C 0.487 177.057 176.600 -0.050 0.000 1.022 146 E CA -0.092 56.320 56.400 0.021 0.000 0.887 146 E CB 1.111 30.848 29.700 0.062 0.000 0.990 146 E HN 0.526 nan 8.360 nan 0.000 0.426 154 P HA 0.114 nan 4.420 nan 0.000 0.262 154 P C -2.225 175.068 177.300 -0.012 0.000 1.199 154 P CA -0.548 62.543 63.100 -0.014 0.000 0.763 154 P CB 0.221 31.914 31.700 -0.011 0.000 0.790 155 P HA 0.080 nan 4.420 nan 0.000 0.275 155 P C 0.656 177.950 177.300 -0.010 0.000 1.227 155 P CA -0.239 62.852 63.100 -0.016 0.000 0.781 155 P CB 0.972 32.658 31.700 -0.023 0.000 0.906 156 A N 3.294 126.114 122.820 -0.001 0.000 2.070 156 A HA 0.001 4.321 4.320 0.000 0.000 0.220 156 A C 0.873 178.450 177.584 -0.011 0.000 1.159 156 A CA 1.241 53.277 52.037 -0.001 0.000 0.656 156 A CB -0.586 18.419 19.000 0.008 0.000 0.800 156 A HN 0.571 nan 8.150 nan 0.000 0.453 157 L N -2.347 118.867 121.223 -0.014 0.000 2.545 157 L HA 0.513 4.853 4.340 0.000 0.000 0.258 157 L C -1.271 175.583 176.870 -0.027 0.000 0.942 157 L CA 0.068 54.893 54.840 -0.025 0.000 0.855 157 L CB 2.201 44.243 42.059 -0.028 0.000 1.374 157 L HN -0.087 nan 8.230 nan 0.000 0.411 158 T N 5.207 119.737 114.554 -0.040 0.000 2.792 158 T HA 0.594 4.944 4.350 0.000 0.000 0.280 158 T C -0.803 173.855 174.700 -0.071 0.000 0.990 158 T CA -0.268 61.806 62.100 -0.044 0.000 0.960 158 T CB 1.047 69.887 68.868 -0.047 0.000 0.939 158 T HN 0.475 nan 8.240 nan 0.000 0.439 159 L N 4.562 125.737 121.223 -0.079 0.000 2.298 159 L HA 0.576 4.916 4.340 0.000 0.000 0.284 159 L C -0.708 176.046 176.870 -0.194 0.000 1.013 159 L CA -0.773 53.946 54.840 -0.201 0.000 0.824 159 L CB 1.014 42.932 42.059 -0.235 0.000 1.221 159 L HN 0.561 nan 8.230 nan 0.000 0.418 160 I N 3.757 124.207 120.570 -0.201 0.000 2.339 160 I HA 0.309 4.480 4.170 0.000 0.000 0.290 160 I C -0.701 175.376 176.117 -0.066 0.000 0.994 160 I CA -0.383 60.888 61.300 -0.050 0.000 1.191 160 I CB 1.109 39.108 38.000 -0.002 0.000 1.343 160 I HN 0.321 nan 8.210 nan 0.000 0.458 161 F N 3.548 123.437 119.950 -0.103 0.000 2.422 161 F HA 0.246 4.773 4.527 0.000 0.000 0.333 161 F C 0.777 176.653 175.800 0.126 0.000 1.095 161 F CA -0.769 57.187 58.000 -0.073 0.000 1.038 161 F CB 0.875 39.745 39.000 -0.217 0.000 1.156 161 F HN 0.384 nan 8.300 nan 0.000 0.483 162 D N 4.789 125.377 120.400 0.315 0.000 2.453 162 D HA 0.265 4.905 4.640 0.000 0.000 0.223 162 D C -0.060 176.401 176.300 0.268 0.000 1.183 162 D CA 0.257 54.458 54.000 0.334 0.000 0.933 162 D CB -0.106 40.872 40.800 0.296 0.000 1.038 162 D HN 0.586 nan 8.370 nan 0.000 0.513 163 R N 1.061 121.704 120.500 0.239 0.000 1.324 163 R HA -0.166 4.174 4.340 0.000 0.000 0.434 163 R C -0.513 175.778 176.300 -0.015 0.000 1.325 163 R CA -0.112 56.037 56.100 0.083 0.000 1.172 163 R CB -0.585 29.684 30.300 -0.053 0.000 3.276 163 R HN 0.613 nan 8.270 nan 0.000 0.517 164 H N 2.338 121.299 119.070 -0.182 0.000 2.616 164 H HA 0.290 4.846 4.556 0.000 0.000 0.353 164 H C -1.951 173.164 175.328 -0.356 0.000 1.170 164 H CA -2.155 53.708 56.048 -0.309 0.000 1.212 164 H CB 2.105 31.635 29.762 -0.387 0.000 1.653 164 H HN 0.192 nan 8.280 nan 0.000 0.537 165 P HA -0.159 nan 4.420 nan 0.000 0.217 165 P C 1.663 179.025 177.300 0.104 0.000 1.148 165 P CA 1.963 64.992 63.100 -0.118 0.000 0.828 165 P CB -0.115 31.445 31.700 -0.232 0.000 0.783 166 I N -4.323 116.412 120.570 0.275 0.000 2.700 166 I HA -0.137 4.033 4.170 0.000 0.000 0.261 166 I C 1.898 178.093 176.117 0.130 0.000 1.219 166 I CA 1.287 62.686 61.300 0.164 0.000 1.463 166 I CB -0.961 37.094 38.000 0.092 0.000 1.092 166 I HN -0.175 nan 8.210 nan 0.000 0.452 167 A N 1.843 124.775 122.820 0.188 0.000 1.858 167 A HA 0.029 4.349 4.320 0.000 0.000 0.216 167 A C 2.524 180.302 177.584 0.323 0.000 1.190 167 A CA 1.960 54.185 52.037 0.314 0.000 0.617 167 A CB -0.883 18.326 19.000 0.347 0.000 0.827 167 A HN 0.579 nan 8.150 nan 0.000 0.443 168 A N -1.368 121.612 122.820 0.267 0.000 2.081 168 A HA 0.372 4.692 4.320 0.000 0.000 0.214 168 A C 1.860 179.380 177.584 -0.107 0.000 1.158 168 A CA 0.737 52.848 52.037 0.123 0.000 0.724 168 A CB -0.235 18.886 19.000 0.202 0.000 0.826 168 A HN 0.414 nan 8.150 nan 0.000 0.463 169 L N -1.392 119.809 121.223 -0.036 0.000 2.585 169 L HA 0.225 4.565 4.340 0.000 0.000 0.226 169 L C 1.701 178.571 176.870 -0.000 0.000 1.113 169 L CA 0.237 55.017 54.840 -0.099 0.000 0.876 169 L CB 0.563 42.649 42.059 0.045 0.000 1.072 169 L HN 0.487 nan 8.230 nan 0.000 0.468 170 L N -2.918 118.310 121.223 0.008 0.000 2.511 170 L HA 0.126 4.466 4.340 0.000 0.000 0.173 170 L C 2.010 178.855 176.870 -0.042 0.000 1.160 170 L CA 0.910 55.761 54.840 0.018 0.000 0.964 170 L CB -0.308 41.748 42.059 -0.004 0.000 1.892 170 L HN -0.065 nan 8.230 nan 0.000 0.497 171 C N 0.084 119.306 119.300 -0.131 0.000 2.436 171 C HA -0.130 4.330 4.460 0.000 0.000 0.277 171 C C 2.529 177.338 174.990 -0.301 0.000 1.241 171 C CA 1.312 60.116 59.018 -0.356 0.000 1.721 171 C CB -1.192 26.116 27.740 -0.719 0.000 2.043 171 C HN 0.643 nan 8.230 nan 0.000 0.472 172 Y N 1.034 121.291 120.300 -0.071 0.000 2.263 172 Y HA -0.036 4.514 4.550 0.000 0.000 0.292 172 Y C -0.063 175.814 175.900 -0.038 0.000 1.130 172 Y CA 1.522 59.600 58.100 -0.037 0.000 1.179 172 Y CB -1.779 36.656 38.460 -0.041 0.000 0.998 172 Y HN 0.318 nan 8.280 nan 0.000 0.532 173 P HA -0.180 nan 4.420 nan 0.000 0.216 173 P C 1.386 178.768 177.300 0.137 0.000 1.153 173 P CA 2.239 65.407 63.100 0.114 0.000 0.848 173 P CB -0.073 31.708 31.700 0.135 0.000 0.787 174 A N -0.066 122.799 122.820 0.075 0.000 1.933 174 A HA -0.110 4.211 4.320 0.000 0.000 0.218 174 A C 2.283 179.897 177.584 0.051 0.000 1.175 174 A CA 2.038 54.114 52.037 0.064 0.000 0.628 174 A CB -1.569 17.408 19.000 -0.038 0.000 0.814 174 A HN 0.189 nan 8.150 nan 0.000 0.444 175 A N -0.602 122.198 122.820 -0.035 0.000 1.898 175 A HA -0.104 4.216 4.320 0.000 0.000 0.216 175 A C 2.182 179.764 177.584 -0.003 0.000 1.181 175 A CA 1.285 53.290 52.037 -0.054 0.000 0.620 175 A CB -0.395 18.536 19.000 -0.114 0.000 0.819 175 A HN 0.357 nan 8.150 nan 0.000 0.442 176 R N -1.424 119.104 120.500 0.047 0.000 2.096 176 R HA -0.138 4.202 4.340 0.000 0.000 0.235 176 R C 1.972 178.308 176.300 0.060 0.000 1.127 176 R CA 1.585 57.715 56.100 0.050 0.000 0.968 176 R CB -1.141 29.202 30.300 0.073 0.000 0.861 176 R HN 0.758 nan 8.270 nan 0.000 0.440 177 Y N 1.572 121.864 120.300 -0.013 0.000 2.145 177 Y HA -0.144 4.406 4.550 0.000 0.000 0.286 177 Y C 2.015 177.883 175.900 -0.053 0.000 1.145 177 Y CA 1.370 59.454 58.100 -0.027 0.000 1.148 177 Y CB -0.559 37.877 38.460 -0.040 0.000 0.981 177 Y HN -0.075 nan 8.280 nan 0.000 0.507 178 L N -0.254 120.759 121.223 -0.350 0.000 2.265 178 L HA -0.202 4.138 4.340 0.000 0.000 0.215 178 L C 2.092 178.797 176.870 -0.274 0.000 1.117 178 L CA 0.891 55.481 54.840 -0.417 0.000 0.782 178 L CB -0.410 41.519 42.059 -0.217 0.000 0.914 178 L HN 0.327 nan 8.230 nan 0.000 0.441 179 M N -0.812 118.687 119.600 -0.168 0.000 2.495 179 M HA 0.153 4.633 4.480 0.000 0.000 0.237 179 M C 1.446 177.687 176.300 -0.098 0.000 1.131 179 M CA 0.752 55.990 55.300 -0.103 0.000 1.032 179 M CB 0.029 32.601 32.600 -0.047 0.000 1.513 179 M HN 0.413 nan 8.290 nan 0.000 0.488 180 G N 1.000 109.716 108.800 -0.139 0.000 2.162 180 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 180 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 180 G C 0.696 175.583 174.900 -0.023 0.000 0.976 180 G CA 0.735 45.780 45.100 -0.091 0.000 0.655 180 G HN 0.574 nan 8.290 nan 0.000 0.533 181 S N -1.114 114.585 115.700 -0.002 0.000 2.572 181 S HA 0.734 5.204 4.470 0.000 0.000 0.228 181 S C 0.523 175.160 174.600 0.062 0.000 0.963 181 S CA 0.173 58.386 58.200 0.022 0.000 0.939 181 S CB 0.310 63.514 63.200 0.006 0.000 0.804 181 S HN 0.489 nan 8.310 nan 0.000 0.480 182 M N 1.970 121.634 119.600 0.107 0.000 2.414 182 M HA 0.273 4.754 4.480 0.000 0.000 0.287 182 M C -0.950 175.474 176.300 0.208 0.000 1.181 182 M CA -0.352 55.038 55.300 0.151 0.000 0.933 182 M CB 2.662 35.374 32.600 0.188 0.000 1.732 182 M HN 0.294 nan 8.290 nan 0.000 0.486 183 T N -1.301 113.334 114.554 0.135 0.000 2.904 183 T HA 0.404 4.754 4.350 0.000 0.000 0.290 183 T C -1.813 172.891 174.700 0.007 0.000 1.018 183 T CA -1.335 60.829 62.100 0.106 0.000 1.075 183 T CB 0.860 69.751 68.868 0.038 0.000 0.986 183 T HN 0.482 nan 8.240 nan 0.000 0.523 184 P HA -0.092 nan 4.420 nan 0.000 0.221 184 P C 1.073 178.244 177.300 -0.214 0.000 1.150 184 P CA 1.002 63.857 63.100 -0.408 0.000 0.800 184 P CB 0.208 31.565 31.700 -0.571 0.000 0.787 185 Q N 0.402 120.092 119.800 -0.183 0.000 2.119 185 Q HA -0.023 4.317 4.340 0.000 0.000 0.201 185 Q C 2.504 178.474 176.000 -0.049 0.000 0.972 185 Q CA 1.918 57.664 55.803 -0.095 0.000 0.847 185 Q CB -1.141 27.610 28.738 0.021 0.000 0.903 185 Q HN 0.213 nan 8.270 nan 0.000 0.433 186 A N 0.093 122.864 122.820 -0.082 0.000 1.930 186 A HA -0.123 4.198 4.320 0.000 0.000 0.217 186 A C 2.294 179.765 177.584 -0.188 0.000 1.175 186 A CA 1.274 53.195 52.037 -0.195 0.000 0.627 186 A CB -0.709 18.210 19.000 -0.136 0.000 0.815 186 A HN 0.219 nan 8.150 nan 0.000 0.443 187 V N 0.209 120.140 119.914 0.028 0.000 2.295 187 V HA -0.262 3.858 4.120 0.000 0.000 0.246 187 V C 2.520 178.680 176.094 0.109 0.000 1.049 187 V CA 1.982 64.401 62.300 0.198 0.000 1.024 187 V CB -0.751 31.189 31.823 0.195 0.000 0.648 187 V HN 0.578 nan 8.190 nan 0.000 0.447 188 L N -0.121 121.090 121.223 -0.020 0.000 2.201 188 L HA -0.114 4.226 4.340 0.000 0.000 0.212 188 L C 2.651 179.504 176.870 -0.029 0.000 1.105 188 L CA 1.201 55.984 54.840 -0.096 0.000 0.775 188 L CB -0.712 41.279 42.059 -0.113 0.000 0.913 188 L HN 0.380 nan 8.230 nan 0.000 0.440 189 A N -0.071 122.709 122.820 -0.067 0.000 1.898 189 A HA -0.181 4.139 4.320 0.000 0.000 0.216 189 A C 1.956 179.503 177.584 -0.061 0.000 1.181 189 A CA 1.256 53.228 52.037 -0.108 0.000 0.620 189 A CB -0.587 18.274 19.000 -0.232 0.000 0.819 189 A HN 0.261 nan 8.150 nan 0.000 0.442 190 F N -0.034 119.929 119.950 0.022 0.000 2.134 190 F HA -0.122 4.405 4.527 0.000 0.000 0.299 190 F C 2.496 178.305 175.800 0.015 0.000 1.097 190 F CA 1.052 59.069 58.000 0.028 0.000 1.264 190 F CB -0.927 38.098 39.000 0.041 0.000 1.001 190 F HN 0.019 nan 8.300 nan 0.000 0.479 191 V N 0.019 120.039 119.914 0.177 0.000 2.287 191 V HA -0.313 3.807 4.120 0.000 0.000 0.248 191 V C 2.582 178.705 176.094 0.048 0.000 1.053 191 V CA 1.842 64.182 62.300 0.066 0.000 1.027 191 V CB -1.412 30.381 31.823 -0.051 0.000 0.646 191 V HN 0.351 nan 8.190 nan 0.000 0.447 192 A N -0.841 122.001 122.820 0.037 0.000 2.125 192 A HA -0.055 4.266 4.320 0.000 0.000 0.219 192 A C 2.053 179.665 177.584 0.047 0.000 1.156 192 A CA 1.322 53.379 52.037 0.033 0.000 0.671 192 A CB -0.415 18.600 19.000 0.025 0.000 0.794 192 A HN 0.556 nan 8.150 nan 0.000 0.459 193 L N -0.486 120.785 121.223 0.080 0.000 2.585 193 L HA 0.243 4.583 4.340 0.000 0.000 0.226 193 L C 0.111 177.033 176.870 0.087 0.000 1.113 193 L CA -0.349 54.545 54.840 0.090 0.000 0.876 193 L CB -0.101 42.040 42.059 0.136 0.000 1.072 193 L HN 0.246 nan 8.230 nan 0.000 0.468 194 I N 3.113 123.733 120.570 0.083 0.000 2.741 194 I HA -0.021 4.149 4.170 0.000 0.000 0.288 194 I C -1.569 174.577 176.117 0.048 0.000 1.192 194 I CA -1.272 60.069 61.300 0.069 0.000 1.426 194 I CB 0.237 38.275 38.000 0.062 0.000 1.367 194 I HN -0.092 nan 8.210 nan 0.000 0.563 195 P HA 0.140 nan 4.420 nan 0.000 0.269 195 P C -2.533 174.780 177.300 0.022 0.000 1.215 195 P CA -1.335 61.778 63.100 0.023 0.000 0.780 195 P CB -0.293 31.411 31.700 0.006 0.000 0.898 196 P HA -0.002 nan 4.420 nan 0.000 0.262 196 P C -0.127 177.185 177.300 0.020 0.000 1.182 196 P CA 0.788 63.900 63.100 0.019 0.000 0.761 196 P CB -0.233 31.477 31.700 0.017 0.000 0.795 197 T N 4.884 119.448 114.554 0.018 0.000 2.769 197 T HA 0.151 4.501 4.350 0.000 0.000 0.293 197 T C 0.645 175.358 174.700 0.021 0.000 0.931 197 T CA -0.142 61.966 62.100 0.014 0.000 1.139 197 T CB -0.354 68.503 68.868 -0.018 0.000 0.881 197 T HN 0.178 nan 8.240 nan 0.000 0.532 198 L N 5.673 126.919 121.223 0.038 0.000 2.439 198 L HA 0.264 4.604 4.340 0.000 0.000 0.269 198 L C -1.823 175.093 176.870 0.077 0.000 1.179 198 L CA -2.117 52.760 54.840 0.061 0.000 0.828 198 L CB 0.002 42.110 42.059 0.082 0.000 1.106 198 L HN 0.332 nan 8.230 nan 0.000 0.467 199 P HA 0.026 nan 4.420 nan 0.000 0.268 199 P C 0.456 177.852 177.300 0.160 0.000 1.208 199 P CA 0.445 63.614 63.100 0.115 0.000 0.777 199 P CB 0.538 32.302 31.700 0.107 0.000 0.875 200 G N 1.107 110.048 108.800 0.234 0.000 2.198 200 G HA2 -0.227 3.733 3.960 0.000 0.000 0.260 200 G HA3 -0.227 3.733 3.960 0.000 0.000 0.260 200 G C 0.115 175.208 174.900 0.321 0.000 1.025 200 G CA 0.031 45.299 45.100 0.280 0.000 0.769 200 G HN 0.565 nan 8.290 nan 0.000 0.507 201 T N 1.886 116.606 114.554 0.277 0.000 2.855 201 T HA 0.290 4.641 4.350 0.000 0.000 0.290 201 T C 0.388 175.271 174.700 0.304 0.000 0.941 201 T CA -0.231 62.017 62.100 0.246 0.000 1.030 201 T CB 0.106 68.986 68.868 0.021 0.000 0.935 201 T HN 0.369 nan 8.240 nan 0.000 0.564 202 N N 4.285 123.249 118.700 0.439 0.000 2.426 202 N HA 0.352 5.092 4.740 0.000 0.000 0.257 202 N C -0.524 175.258 175.510 0.454 0.000 1.002 202 N CA -0.261 53.081 53.050 0.487 0.000 0.942 202 N CB 1.568 40.291 38.487 0.393 0.000 1.112 202 N HN 0.512 nan 8.380 nan 0.000 0.499 203 I N 1.976 122.768 120.570 0.370 0.000 2.378 203 I HA 0.273 4.443 4.170 0.000 0.000 0.291 203 I C -0.191 176.121 176.117 0.324 0.000 0.992 203 I CA -1.002 60.468 61.300 0.282 0.000 1.154 203 I CB 1.980 40.021 38.000 0.069 0.000 1.315 203 I HN -0.013 nan 8.210 nan 0.000 0.448 204 V N 7.364 127.447 119.914 0.282 0.000 2.347 204 V HA 0.407 4.527 4.120 0.000 0.000 0.280 204 V C 0.220 176.426 176.094 0.187 0.000 1.021 204 V CA -0.435 62.012 62.300 0.245 0.000 0.847 204 V CB 1.312 33.239 31.823 0.173 0.000 0.990 204 V HN 0.492 nan 8.190 nan 0.000 0.444 205 L N 3.673 124.993 121.223 0.161 0.000 2.358 205 L HA 0.833 5.173 4.340 0.000 0.000 0.268 205 L C 0.790 177.750 176.870 0.150 0.000 1.032 205 L CA -0.484 54.423 54.840 0.112 0.000 0.805 205 L CB 1.506 43.628 42.059 0.105 0.000 1.253 205 L HN 0.703 nan 8.230 nan 0.000 0.452 206 G N 0.041 108.932 108.800 0.153 0.000 2.416 206 G HA2 0.678 4.638 3.960 0.000 0.000 0.329 206 G HA3 0.678 4.638 3.960 0.000 0.000 0.329 206 G C -1.295 173.703 174.900 0.163 0.000 1.173 206 G CA -0.430 44.858 45.100 0.313 0.000 0.929 206 G HN 0.716 nan 8.290 nan 0.000 0.475 207 A N 0.915 123.835 122.820 0.167 0.000 2.331 207 A HA 0.832 5.152 4.320 0.000 0.000 0.320 207 A C -1.199 176.436 177.584 0.085 0.000 1.138 207 A CA -0.584 51.505 52.037 0.086 0.000 0.790 207 A CB 1.647 20.678 19.000 0.052 0.000 1.206 207 A HN 1.305 nan 8.150 nan 0.000 0.470 208 L N 3.282 124.526 121.223 0.034 0.000 2.641 208 L HA 0.541 4.881 4.340 0.000 0.000 0.261 208 L C -2.827 174.061 176.870 0.030 0.000 0.926 208 L CA -1.015 53.829 54.840 0.007 0.000 0.917 208 L CB 2.001 43.994 42.059 -0.109 0.000 1.361 208 L HN 0.464 nan 8.230 nan 0.000 0.417 209 P HA 0.096 nan 4.420 nan 0.000 0.264 209 P C 0.403 177.751 177.300 0.081 0.000 1.183 209 P CA 0.169 63.300 63.100 0.051 0.000 0.763 209 P CB 0.654 32.377 31.700 0.038 0.000 0.807 210 E N 1.949 122.196 120.200 0.079 0.000 2.097 210 E HA -0.295 4.055 4.350 0.000 0.000 0.196 210 E C 0.851 177.496 176.600 0.075 0.000 1.000 210 E CA 1.630 58.083 56.400 0.088 0.000 0.804 210 E CB -0.036 29.690 29.700 0.043 0.000 0.740 210 E HN 0.418 nan 8.360 nan 0.000 0.454 211 D N -0.054 120.376 120.400 0.050 0.000 2.104 211 D HA -0.164 4.476 4.640 0.000 0.000 0.194 211 D C 2.047 178.379 176.300 0.052 0.000 0.994 211 D CA 0.807 54.831 54.000 0.038 0.000 0.830 211 D CB -0.201 40.615 40.800 0.027 0.000 0.959 211 D HN 0.082 nan 8.370 nan 0.000 0.452 212 R N -0.181 120.355 120.500 0.060 0.000 2.081 212 R HA -0.097 4.243 4.340 0.000 0.000 0.235 212 R C 2.212 178.573 176.300 0.100 0.000 1.131 212 R CA 0.938 57.074 56.100 0.060 0.000 0.960 212 R CB -0.806 29.521 30.300 0.045 0.000 0.856 212 R HN 0.526 nan 8.270 nan 0.000 0.436 213 H N 0.043 119.108 119.070 -0.008 0.000 2.321 213 H HA -0.031 4.525 4.556 0.000 0.000 0.300 213 H C 2.214 177.526 175.328 -0.027 0.000 1.087 213 H CA 1.492 57.524 56.048 -0.027 0.000 1.319 213 H CB 0.076 29.815 29.762 -0.038 0.000 1.379 213 H HN 0.073 nan 8.280 nan 0.000 0.501 214 I N 0.805 121.418 120.570 0.072 0.000 2.208 214 I HA -0.291 3.879 4.170 0.000 0.000 0.245 214 I C 1.976 178.105 176.117 0.020 0.000 1.097 214 I CA 1.256 62.550 61.300 -0.009 0.000 1.363 214 I CB -0.267 37.725 38.000 -0.013 0.000 1.051 214 I HN 0.397 nan 8.210 nan 0.000 0.413 215 D N 0.592 121.014 120.400 0.038 0.000 2.084 215 D HA -0.212 4.428 4.640 0.000 0.000 0.194 215 D C 2.212 178.535 176.300 0.037 0.000 0.990 215 D CA 1.231 55.250 54.000 0.031 0.000 0.826 215 D CB -0.340 40.478 40.800 0.030 0.000 0.971 215 D HN 0.255 nan 8.370 nan 0.000 0.453 216 R N 0.104 120.638 120.500 0.057 0.000 2.127 216 R HA -0.143 4.197 4.340 0.000 0.000 0.238 216 R C 2.204 178.539 176.300 0.059 0.000 1.134 216 R CA 0.793 56.928 56.100 0.057 0.000 0.975 216 R CB -0.188 30.151 30.300 0.064 0.000 0.865 216 R HN 0.079 nan 8.270 nan 0.000 0.447 217 L N -0.161 121.102 121.223 0.066 0.000 2.209 217 L HA 0.157 4.497 4.340 0.000 0.000 0.207 217 L C 1.911 178.790 176.870 0.016 0.000 1.094 217 L CA 1.492 56.358 54.840 0.042 0.000 0.790 217 L CB -0.290 41.769 42.059 0.000 0.000 0.932 217 L HN 0.159 nan 8.230 nan 0.000 0.447 218 A N -1.354 121.472 122.820 0.010 0.000 2.248 218 A HA -0.098 4.222 4.320 0.000 0.000 0.210 218 A C 1.976 179.562 177.584 0.002 0.000 1.174 218 A CA 1.225 53.262 52.037 0.001 0.000 0.750 218 A CB -0.395 18.605 19.000 0.001 0.000 0.780 218 A HN 0.492 nan 8.150 nan 0.000 0.478 219 K N -0.679 119.727 120.400 0.009 0.000 2.418 219 K HA 0.114 4.434 4.320 0.000 0.000 0.208 219 K C 1.013 177.618 176.600 0.009 0.000 1.261 219 K CA 0.002 56.294 56.287 0.008 0.000 0.874 219 K CB 0.143 32.651 32.500 0.013 0.000 1.451 219 K HN 0.521 nan 8.250 nan 0.000 0.466 224 G N 1.428 110.227 108.800 -0.003 0.000 2.147 224 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 224 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 224 G C 0.007 174.881 174.900 -0.043 0.000 1.005 224 G CA 0.543 45.642 45.100 -0.002 0.000 0.713 224 G HN 0.779 nan 8.290 nan 0.000 0.515 225 E N -0.153 119.932 120.200 -0.193 0.000 2.283 225 E HA 0.698 5.049 4.350 0.000 0.000 0.267 225 E C 0.498 176.741 176.600 -0.594 0.000 1.045 225 E CA -0.927 55.079 56.400 -0.656 0.000 0.884 225 E CB 0.684 30.011 29.700 -0.621 0.000 1.106 225 E HN 0.403 nan 8.360 nan 0.000 0.408 226 R N 1.980 121.942 120.500 -0.897 0.000 2.744 226 R HA 0.307 4.648 4.340 0.000 0.000 0.279 226 R C -1.019 175.128 176.300 -0.254 0.000 0.977 226 R CA -1.191 54.692 56.100 -0.362 0.000 0.906 226 R CB 1.149 31.369 30.300 -0.133 0.000 1.197 226 R HN 0.433 nan 8.270 nan 0.000 0.463 227 L N 2.719 123.874 121.223 -0.114 0.000 2.462 227 L HA 0.125 4.465 4.340 0.000 0.000 0.283 227 L C -0.624 176.261 176.870 0.025 0.000 1.166 227 L CA 0.552 55.369 54.840 -0.039 0.000 0.964 227 L CB -0.269 41.770 42.059 -0.034 0.000 1.294 227 L HN 0.427 nan 8.230 nan 0.000 0.449 228 D N 4.168 124.620 120.400 0.086 0.000 2.441 228 D HA 0.146 4.786 4.640 0.000 0.000 0.231 228 D C 0.993 177.339 176.300 0.077 0.000 1.073 228 D CA -0.267 53.802 54.000 0.115 0.000 0.850 228 D CB 1.034 41.957 40.800 0.205 0.000 1.062 228 D HN 0.535 nan 8.370 nan 0.000 0.524 229 L N 2.654 123.898 121.223 0.035 0.000 2.201 229 L HA -0.065 4.275 4.340 0.000 0.000 0.212 229 L C 2.357 179.228 176.870 0.002 0.000 1.105 229 L CA 0.885 55.726 54.840 0.002 0.000 0.775 229 L CB -0.142 41.914 42.059 -0.006 0.000 0.913 229 L HN 0.402 nan 8.230 nan 0.000 0.440 230 A N -0.306 122.525 122.820 0.018 0.000 1.929 230 A HA -0.220 4.100 4.320 0.000 0.000 0.216 230 A C 2.211 179.804 177.584 0.014 0.000 1.176 230 A CA 1.556 53.597 52.037 0.006 0.000 0.628 230 A CB -0.351 18.652 19.000 0.006 0.000 0.816 230 A HN 0.337 nan 8.150 nan 0.000 0.444 231 M N -0.653 118.980 119.600 0.055 0.000 2.175 231 M HA 0.004 4.484 4.480 0.000 0.000 0.264 231 M C 1.777 178.125 176.300 0.080 0.000 1.063 231 M CA 1.388 56.741 55.300 0.088 0.000 1.119 231 M CB -0.662 32.041 32.600 0.171 0.000 1.377 231 M HN 0.305 nan 8.290 nan 0.000 0.415 232 L N 0.512 121.759 121.223 0.040 0.000 2.017 232 L HA -0.000 4.340 4.340 0.000 0.000 0.208 232 L C 2.319 179.147 176.870 -0.070 0.000 1.073 232 L CA 2.288 57.085 54.840 -0.071 0.000 0.745 232 L CB -1.345 40.607 42.059 -0.180 0.000 0.894 232 L HN 0.341 nan 8.230 nan 0.000 0.432 233 A N -0.536 122.256 122.820 -0.046 0.000 1.902 233 A HA -0.105 4.215 4.320 0.000 0.000 0.217 233 A C 2.448 180.015 177.584 -0.028 0.000 1.181 233 A CA 1.906 53.922 52.037 -0.035 0.000 0.623 233 A CB -1.205 17.776 19.000 -0.032 0.000 0.818 233 A HN 0.582 nan 8.150 nan 0.000 0.443 234 A N -0.487 122.315 122.820 -0.029 0.000 1.877 234 A HA -0.076 4.244 4.320 0.000 0.000 0.216 234 A C 2.103 179.656 177.584 -0.052 0.000 1.186 234 A CA 1.740 53.749 52.037 -0.046 0.000 0.620 234 A CB -0.559 18.413 19.000 -0.047 0.000 0.822 234 A HN 0.574 nan 8.150 nan 0.000 0.443 235 I N -0.393 120.158 120.570 -0.031 0.000 2.394 235 I HA -0.137 4.033 4.170 0.000 0.000 0.251 235 I C 2.379 178.540 176.117 0.074 0.000 1.136 235 I CA 1.206 62.478 61.300 -0.046 0.000 1.425 235 I CB -0.314 37.673 38.000 -0.021 0.000 1.079 235 I HN 0.233 nan 8.210 nan 0.000 0.425 236 R N -0.328 120.210 120.500 0.064 0.000 2.092 236 R HA -0.132 4.209 4.340 0.000 0.000 0.231 236 R C 2.483 178.827 176.300 0.073 0.000 1.119 236 R CA 1.338 57.500 56.100 0.103 0.000 0.970 236 R CB -0.403 29.941 30.300 0.073 0.000 0.864 236 R HN 0.328 nan 8.270 nan 0.000 0.440 237 R N 0.659 121.167 120.500 0.014 0.000 2.075 237 R HA -0.085 4.255 4.340 0.000 0.000 0.232 237 R C 2.030 178.307 176.300 -0.040 0.000 1.126 237 R CA 1.203 57.295 56.100 -0.014 0.000 0.963 237 R CB -0.087 30.188 30.300 -0.042 0.000 0.858 237 R HN 0.053 nan 8.270 nan 0.000 0.435 238 V N 0.366 120.228 119.914 -0.087 0.000 2.343 238 V HA -0.256 3.864 4.120 0.000 0.000 0.247 238 V C 1.882 177.856 176.094 -0.199 0.000 1.051 238 V CA 1.705 63.896 62.300 -0.183 0.000 1.036 238 V CB -0.626 31.021 31.823 -0.293 0.000 0.654 238 V HN 0.341 nan 8.190 nan 0.000 0.451 239 Y N 1.165 121.423 120.300 -0.070 0.000 2.352 239 Y HA -0.014 4.536 4.550 0.000 0.000 0.292 239 Y C 2.438 178.325 175.900 -0.022 0.000 1.136 239 Y CA 1.231 59.306 58.100 -0.041 0.000 1.227 239 Y CB -0.920 37.527 38.460 -0.021 0.000 0.991 239 Y HN 0.259 nan 8.280 nan 0.000 0.545 240 G N -0.269 108.598 108.800 0.113 0.000 2.404 240 G HA2 -0.192 3.768 3.960 0.000 0.000 0.215 240 G HA3 -0.192 3.768 3.960 0.000 0.000 0.215 240 G C 1.664 176.579 174.900 0.025 0.000 1.174 240 G CA 0.825 45.966 45.100 0.067 0.000 0.780 240 G HN 0.337 nan 8.290 nan 0.000 0.537 241 L N -0.150 121.063 121.223 -0.017 0.000 2.046 241 L HA -0.050 4.290 4.340 0.000 0.000 0.208 241 L C 2.705 179.541 176.870 -0.056 0.000 1.077 241 L CA 0.609 55.419 54.840 -0.049 0.000 0.747 241 L CB -0.487 41.516 42.059 -0.093 0.000 0.896 241 L HN 0.249 nan 8.230 nan 0.000 0.432 242 L N 0.439 121.622 121.223 -0.066 0.000 2.012 242 L HA -0.181 4.159 4.340 0.000 0.000 0.210 242 L C 2.645 179.509 176.870 -0.009 0.000 1.073 242 L CA 2.113 56.913 54.840 -0.067 0.000 0.748 242 L CB -0.775 41.235 42.059 -0.082 0.000 0.891 242 L HN 0.140 nan 8.230 nan 0.000 0.431 243 A N -0.292 122.548 122.820 0.034 0.000 1.877 243 A HA -0.231 4.089 4.320 0.000 0.000 0.216 243 A C 2.098 179.706 177.584 0.039 0.000 1.186 243 A CA 1.926 53.987 52.037 0.041 0.000 0.620 243 A CB -0.877 18.157 19.000 0.058 0.000 0.822 243 A HN 0.636 nan 8.150 nan 0.000 0.443 244 N N -0.233 118.492 118.700 0.043 0.000 2.166 244 N HA -0.102 4.638 4.740 0.000 0.000 0.186 244 N C 1.701 177.276 175.510 0.109 0.000 1.019 244 N CA 1.847 54.939 53.050 0.070 0.000 0.856 244 N CB -0.796 37.725 38.487 0.056 0.000 0.993 244 N HN 0.522 nan 8.380 nan 0.000 0.426 245 T N 0.889 115.477 114.554 0.057 0.000 2.746 245 T HA -0.040 4.310 4.350 0.000 0.000 0.267 245 T C 2.188 176.990 174.700 0.170 0.000 1.039 245 T CA 0.793 62.945 62.100 0.087 0.000 1.142 245 T CB -0.276 68.537 68.868 -0.092 0.000 0.866 245 T HN -0.020 nan 8.240 nan 0.000 0.444 246 V N 1.562 121.523 119.914 0.079 0.000 2.343 246 V HA -0.142 3.978 4.120 0.000 0.000 0.247 246 V C 2.646 178.790 176.094 0.084 0.000 1.051 246 V CA 1.611 63.946 62.300 0.058 0.000 1.036 246 V CB -0.556 31.261 31.823 -0.009 0.000 0.654 246 V HN 0.231 nan 8.190 nan 0.000 0.451 247 R N -0.350 120.204 120.500 0.091 0.000 2.075 247 R HA -0.185 4.155 4.340 0.000 0.000 0.232 247 R C 2.208 178.593 176.300 0.142 0.000 1.126 247 R CA 1.809 57.962 56.100 0.087 0.000 0.963 247 R CB -1.040 29.308 30.300 0.080 0.000 0.858 247 R HN 0.603 nan 8.270 nan 0.000 0.435 248 Y N 0.379 120.727 120.300 0.080 0.000 2.128 248 Y HA -0.175 4.375 4.550 0.000 0.000 0.284 248 Y C 1.671 177.642 175.900 0.117 0.000 1.154 248 Y CA 2.055 60.223 58.100 0.113 0.000 1.149 248 Y CB -0.223 38.344 38.460 0.179 0.000 0.976 248 Y HN 0.064 nan 8.280 nan 0.000 0.505 249 L N -0.095 121.257 121.223 0.215 0.000 2.093 249 L HA -0.216 4.124 4.340 0.000 0.000 0.208 249 L C 2.378 179.253 176.870 0.008 0.000 1.085 249 L CA 1.466 56.369 54.840 0.105 0.000 0.755 249 L CB -0.591 41.596 42.059 0.214 0.000 0.904 249 L HN 0.281 nan 8.230 nan 0.000 0.435 250 Q N -1.159 118.654 119.800 0.022 0.000 2.369 250 Q HA -0.089 4.251 4.340 0.000 0.000 0.206 250 Q C 1.875 177.863 176.000 -0.020 0.000 0.963 250 Q CA 0.773 56.577 55.803 0.001 0.000 0.894 250 Q CB -0.016 28.726 28.738 0.006 0.000 0.965 250 Q HN 0.524 nan 8.270 nan 0.000 0.475 251 C N 0.205 119.479 119.300 -0.043 0.000 2.625 251 C HA 0.283 4.743 4.460 0.000 0.000 0.285 251 C C 1.470 176.394 174.990 -0.109 0.000 1.279 251 C CA 0.379 59.361 59.018 -0.059 0.000 1.698 251 C CB -0.914 26.800 27.740 -0.044 0.000 1.821 251 C HN 0.775 nan 8.230 nan 0.000 0.600 252 G N 0.627 109.351 108.800 -0.126 0.000 2.132 252 G HA2 -0.109 3.851 3.960 0.000 0.000 0.234 252 G HA3 -0.109 3.851 3.960 0.000 0.000 0.234 252 G C 0.332 175.084 174.900 -0.247 0.000 0.989 252 G CA -0.026 44.990 45.100 -0.139 0.000 0.676 252 G HN 0.795 nan 8.290 nan 0.000 0.522 253 G N -0.112 108.397 108.800 -0.486 0.000 2.365 253 G HA2 0.502 4.462 3.960 0.000 0.000 0.249 253 G HA3 0.502 4.462 3.960 0.000 0.000 0.249 253 G C 0.263 174.902 174.900 -0.435 0.000 1.288 253 G CA 0.944 45.494 45.100 -0.918 0.000 0.887 253 G HN 1.261 nan 8.290 nan 0.000 0.524 254 S N 3.365 118.950 115.700 -0.191 0.000 2.594 254 S HA 0.257 4.727 4.470 0.000 0.000 0.322 254 S C 1.170 175.784 174.600 0.022 0.000 1.085 254 S CA -0.938 57.225 58.200 -0.062 0.000 1.116 254 S CB 0.105 63.228 63.200 -0.127 0.000 0.979 254 S HN 0.737 nan 8.310 nan 0.000 0.465 255 W N 6.178 127.432 121.300 -0.077 0.000 2.342 255 W HA -0.174 4.486 4.660 0.000 0.000 0.297 255 W C 1.045 177.514 176.519 -0.083 0.000 1.213 255 W CA 0.805 57.975 57.345 -0.292 0.000 1.251 255 W CB -0.648 28.069 29.460 -1.238 0.000 1.136 255 W HN 0.660 nan 8.180 nan 0.000 0.526 256 R N 0.868 120.643 120.500 -1.208 0.000 2.120 256 R HA -0.162 4.178 4.340 0.000 0.000 0.234 256 R C 2.399 178.453 176.300 -0.410 0.000 1.123 256 R CA 1.977 57.383 56.100 -1.157 0.000 0.975 256 R CB -0.494 29.119 30.300 -1.146 0.000 0.866 256 R HN 0.355 nan 8.270 nan 0.000 0.446 257 E N 0.547 120.592 120.200 -0.259 0.000 2.107 257 E HA -0.153 4.197 4.350 0.000 0.000 0.191 257 E C 0.562 177.153 176.600 -0.015 0.000 0.982 257 E CA 1.127 57.459 56.400 -0.113 0.000 0.809 257 E CB 0.249 29.892 29.700 -0.096 0.000 0.756 257 E HN 0.231 nan 8.360 nan 0.000 0.459 258 D N -0.187 120.242 120.400 0.049 0.000 2.349 258 D HA -0.073 4.567 4.640 0.000 0.000 0.214 258 D C 1.164 177.548 176.300 0.140 0.000 1.063 258 D CA -0.148 53.902 54.000 0.082 0.000 0.847 258 D CB -0.425 40.445 40.800 0.116 0.000 0.933 258 D HN 0.377 nan 8.370 nan 0.000 0.513 259 W N 2.203 123.510 121.300 0.011 0.000 2.305 259 W HA -0.236 4.424 4.660 0.000 0.000 0.308 259 W C 1.816 178.375 176.519 0.066 0.000 1.226 259 W CA 1.969 59.370 57.345 0.093 0.000 1.253 259 W CB -0.331 29.193 29.460 0.107 0.000 1.146 259 W HN 0.073 nan 8.180 nan 0.000 0.507 260 G N 0.230 109.100 108.800 0.117 0.000 2.448 260 G HA2 -0.299 3.662 3.960 0.000 0.000 0.219 260 G HA3 -0.299 3.662 3.960 0.000 0.000 0.219 260 G C 1.350 176.218 174.900 -0.052 0.000 1.127 260 G CA 0.733 45.839 45.100 0.009 0.000 0.766 260 G HN 0.477 nan 8.290 nan 0.000 0.552 261 Q N -0.555 119.222 119.800 -0.038 0.000 2.515 261 Q HA 0.174 4.514 4.340 0.000 0.000 0.212 261 Q C 0.460 176.460 176.000 0.001 0.000 0.970 261 Q CA 0.100 55.893 55.803 -0.015 0.000 0.941 261 Q CB 0.054 28.741 28.738 -0.086 0.000 0.998 261 Q HN 0.371 nan 8.270 nan 0.000 0.518 262 L N 0.965 122.099 121.223 -0.149 0.000 2.315 262 L HA 0.182 4.522 4.340 0.000 0.000 0.278 262 L C 0.178 176.886 176.870 -0.270 0.000 1.088 262 L CA -0.287 54.403 54.840 -0.251 0.000 0.899 262 L CB 0.876 42.596 42.059 -0.565 0.000 1.277 262 L HN 0.024 nan 8.230 nan 0.000 0.431 263 S N 1.374 116.988 115.700 -0.143 0.000 3.894 263 S HA 0.536 5.006 4.470 0.000 0.000 0.189 263 S C 0.625 175.171 174.600 -0.090 0.000 1.096 263 S CA 0.353 58.486 58.200 -0.111 0.000 1.481 263 S CB 0.296 63.456 63.200 -0.066 0.000 1.321 263 S HN 0.558 nan 8.310 nan 0.000 0.828 275 Q N -0.331 119.494 119.800 0.040 0.000 2.666 275 Q HA 0.671 5.011 4.340 0.000 0.000 0.276 275 Q C -1.795 174.219 176.000 0.023 0.000 0.952 275 Q CA -0.814 55.009 55.803 0.032 0.000 0.850 275 Q CB 1.331 30.088 28.738 0.030 0.000 1.512 275 Q HN 0.449 nan 8.270 nan 0.000 0.395 276 S N -0.092 115.607 115.700 -0.002 0.000 2.709 276 S HA 0.602 5.072 4.470 0.000 0.000 0.302 276 S C -0.169 174.393 174.600 -0.063 0.000 1.127 276 S CA 0.359 58.541 58.200 -0.030 0.000 0.905 276 S CB 1.077 64.241 63.200 -0.060 0.000 1.151 276 S HN 0.918 nan 8.310 nan 0.000 0.510 277 N N -0.782 117.870 118.700 -0.081 0.000 2.857 277 N HA -0.183 4.557 4.740 0.000 0.000 0.242 277 N C -0.622 174.873 175.510 -0.025 0.000 0.983 277 N CA 1.558 54.558 53.050 -0.084 0.000 0.934 277 N CB -0.993 37.390 38.487 -0.173 0.000 1.115 277 N HN 0.979 nan 8.380 nan 0.000 0.593 278 A N -1.707 121.108 122.820 -0.008 0.000 2.605 278 A HA 0.802 5.122 4.320 0.000 0.000 0.294 278 A C 0.404 177.999 177.584 0.020 0.000 1.062 278 A CA 0.229 52.273 52.037 0.010 0.000 0.682 278 A CB 1.014 20.024 19.000 0.016 0.000 1.278 278 A HN 1.250 nan 8.150 nan 0.000 0.410 279 G N 0.523 109.337 108.800 0.023 0.000 2.661 279 G HA2 0.279 4.239 3.960 0.000 0.000 0.685 279 G HA3 0.279 4.239 3.960 0.000 0.000 0.685 279 G C -2.719 172.202 174.900 0.034 0.000 1.298 279 G CA -0.222 44.896 45.100 0.030 0.000 0.855 279 G HN 1.158 nan 8.290 nan 0.000 0.560 280 P HA 0.437 nan 4.420 nan 0.000 0.277 280 P C -0.068 177.270 177.300 0.063 0.000 1.271 280 P CA -0.724 62.402 63.100 0.044 0.000 0.795 280 P CB 0.741 32.468 31.700 0.045 0.000 1.101 281 R N 1.076 121.614 120.500 0.064 0.000 2.449 281 R HA 0.226 4.566 4.340 0.000 0.000 0.296 281 R C -1.947 174.449 176.300 0.160 0.000 1.047 281 R CA -1.001 55.157 56.100 0.096 0.000 1.018 281 R CB -0.659 29.670 30.300 0.048 0.000 0.962 281 R HN 0.343 nan 8.270 nan 0.000 0.428 282 P HA -0.017 nan 4.420 nan 0.000 0.272 282 P C -1.052 176.430 177.300 0.303 0.000 1.230 282 P CA -0.205 63.034 63.100 0.231 0.000 0.788 282 P CB 0.476 32.300 31.700 0.207 0.000 0.949 283 H N 2.165 121.310 119.070 0.124 0.000 2.652 283 H HA 0.101 4.657 4.556 0.000 0.000 0.349 283 H C 1.251 176.593 175.328 0.024 0.000 1.099 283 H CA 0.009 56.117 56.048 0.101 0.000 1.417 283 H CB 0.708 30.499 29.762 0.049 0.000 1.457 283 H HN 0.422 nan 8.280 nan 0.000 0.568 284 I N 3.490 124.059 120.570 -0.002 0.000 2.423 284 I HA -0.196 3.974 4.170 0.000 0.000 0.254 284 I C 2.010 178.200 176.117 0.121 0.000 1.151 284 I CA 1.692 62.925 61.300 -0.110 0.000 1.421 284 I CB -0.341 37.600 38.000 -0.098 0.000 1.079 284 I HN 0.786 nan 8.210 nan 0.000 0.431 285 G N -0.336 108.730 108.800 0.443 0.000 2.559 285 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 285 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 285 G C 0.895 175.810 174.900 0.025 0.000 1.126 285 G CA 0.664 45.846 45.100 0.137 0.000 0.778 285 G HN 0.419 nan 8.290 nan 0.000 0.543 286 D N 0.143 120.578 120.400 0.058 0.000 2.424 286 D HA 0.115 4.755 4.640 0.000 0.000 0.220 286 D C 1.129 177.426 176.300 -0.005 0.000 1.150 286 D CA 0.278 54.285 54.000 0.012 0.000 0.831 286 D CB 0.660 41.480 40.800 0.033 0.000 0.981 286 D HN 0.402 nan 8.370 nan 0.000 0.500 287 T N -3.282 111.256 114.554 -0.026 0.000 2.910 287 T HA 0.413 4.763 4.350 0.000 0.000 0.287 287 T C 1.455 176.090 174.700 -0.108 0.000 1.050 287 T CA -0.707 61.350 62.100 -0.071 0.000 1.011 287 T CB 1.234 70.039 68.868 -0.106 0.000 1.195 287 T HN -0.172 nan 8.240 nan 0.000 0.540 288 L N -0.421 120.669 121.223 -0.222 0.000 2.265 288 L HA 0.015 4.355 4.340 0.000 0.000 0.215 288 L C 2.177 178.952 176.870 -0.158 0.000 1.117 288 L CA 1.168 55.865 54.840 -0.239 0.000 0.782 288 L CB -0.714 41.182 42.059 -0.272 0.000 0.914 288 L HN 0.592 nan 8.230 nan 0.000 0.441 289 F N -0.604 119.395 119.950 0.081 0.000 2.269 289 F HA -0.232 4.295 4.527 0.000 0.000 0.301 289 F C 2.781 178.671 175.800 0.149 0.000 1.082 289 F CA 1.599 59.719 58.000 0.200 0.000 1.360 289 F CB -1.222 37.875 39.000 0.163 0.000 1.041 289 F HN 0.002 nan 8.300 nan 0.000 0.512 290 T N -0.009 114.623 114.554 0.130 0.000 2.929 290 T HA -0.102 4.248 4.350 0.000 0.000 0.271 290 T C 1.995 176.639 174.700 -0.092 0.000 1.085 290 T CA 0.938 63.032 62.100 -0.011 0.000 1.125 290 T CB -0.307 68.534 68.868 -0.045 0.000 0.874 290 T HN 0.213 nan 8.240 nan 0.000 0.494 291 L N -0.461 120.619 121.223 -0.238 0.000 2.291 291 L HA 0.122 4.462 4.340 0.000 0.000 0.214 291 L C 0.893 177.445 176.870 -0.531 0.000 1.120 291 L CA 0.714 55.295 54.840 -0.431 0.000 0.799 291 L CB -0.301 41.320 42.059 -0.729 0.000 0.925 291 L HN 0.267 nan 8.230 nan 0.000 0.446 292 F N -0.452 119.529 119.950 0.052 0.000 2.898 292 F HA 0.179 4.706 4.527 0.000 0.000 0.290 292 F C 1.472 177.409 175.800 0.228 0.000 1.195 292 F CA -0.131 57.898 58.000 0.049 0.000 1.387 292 F CB -0.386 38.626 39.000 0.019 0.000 0.976 292 F HN -0.155 nan 8.300 nan 0.000 0.510 293 R N 0.416 121.045 120.500 0.215 0.000 2.427 293 R HA 0.365 4.705 4.340 0.000 0.000 0.262 293 R C 0.882 177.264 176.300 0.135 0.000 0.943 293 R CA -0.218 55.996 56.100 0.189 0.000 1.081 293 R CB 0.184 30.452 30.300 -0.054 0.000 1.166 293 R HN 0.197 nan 8.270 nan 0.000 0.534 294 A N 2.527 125.417 122.820 0.117 0.000 2.540 294 A HA 0.099 4.419 4.320 0.000 0.000 0.239 294 A C -1.288 176.345 177.584 0.080 0.000 1.061 294 A CA -0.988 51.107 52.037 0.097 0.000 0.758 294 A CB 0.131 19.188 19.000 0.095 0.000 0.991 294 A HN 0.062 nan 8.150 nan 0.000 0.502 295 P HA -0.194 nan 4.420 nan 0.000 0.217 295 P C 0.610 177.960 177.300 0.083 0.000 1.148 295 P CA 1.505 64.648 63.100 0.073 0.000 0.828 295 P CB 0.182 31.918 31.700 0.059 0.000 0.783 296 E N 0.090 120.325 120.200 0.058 0.000 2.204 296 E HA -0.097 4.253 4.350 0.000 0.000 0.195 296 E C 1.987 178.619 176.600 0.054 0.000 0.990 296 E CA 0.928 57.358 56.400 0.050 0.000 0.821 296 E CB -0.864 28.832 29.700 -0.007 0.000 0.750 296 E HN 0.348 nan 8.360 nan 0.000 0.477 297 L N -0.029 121.174 121.223 -0.033 0.000 2.567 297 L HA 0.192 4.533 4.340 0.000 0.000 0.225 297 L C 0.274 177.284 176.870 0.232 0.000 1.119 297 L CA -0.168 54.629 54.840 -0.072 0.000 0.871 297 L CB -0.071 41.801 42.059 -0.311 0.000 1.036 297 L HN 0.024 nan 8.230 nan 0.000 0.459 298 L N 0.343 121.645 121.223 0.131 0.000 2.307 298 L HA 0.565 4.905 4.340 0.000 0.000 0.282 298 L C 0.532 177.251 176.870 -0.252 0.000 1.051 298 L CA -0.492 54.333 54.840 -0.025 0.000 0.804 298 L CB 1.361 43.452 42.059 0.053 0.000 1.197 298 L HN -0.038 nan 8.230 nan 0.000 0.431 299 A N 3.990 126.426 122.820 -0.640 0.000 2.272 299 A HA 0.470 4.790 4.320 0.000 0.000 0.275 299 A C -1.660 175.799 177.584 -0.208 0.000 1.096 299 A CA -1.229 50.372 52.037 -0.727 0.000 0.822 299 A CB -0.037 18.457 19.000 -0.843 0.000 1.088 299 A HN 0.629 nan 8.150 nan 0.000 0.495 300 P HA -0.193 nan 4.420 nan 0.000 0.217 300 P C 0.628 177.911 177.300 -0.028 0.000 1.151 300 P CA 1.917 65.006 63.100 -0.018 0.000 0.849 300 P CB -0.149 31.559 31.700 0.013 0.000 0.787 301 N N -1.692 116.977 118.700 -0.052 0.000 2.515 301 N HA 0.081 4.821 4.740 0.000 0.000 0.191 301 N C 1.214 176.712 175.510 -0.019 0.000 1.182 301 N CA 0.931 53.962 53.050 -0.032 0.000 0.879 301 N CB -0.970 37.495 38.487 -0.037 0.000 0.984 301 N HN 0.194 nan 8.380 nan 0.000 0.453 302 G N -1.185 107.601 108.800 -0.023 0.000 2.253 302 G HA2 -0.275 3.685 3.960 0.000 0.000 0.251 302 G HA3 -0.275 3.685 3.960 0.000 0.000 0.251 302 G C -0.370 174.567 174.900 0.062 0.000 0.998 302 G CA 0.322 45.437 45.100 0.025 0.000 0.621 302 G HN 0.471 nan 8.290 nan 0.000 0.524 303 D N 0.256 120.650 120.400 -0.010 0.000 2.354 303 D HA 0.479 5.119 4.640 0.000 0.000 0.247 303 D C 1.032 177.266 176.300 -0.109 0.000 1.138 303 D CA -0.367 53.623 54.000 -0.017 0.000 0.958 303 D CB 1.013 41.762 40.800 -0.086 0.000 1.144 303 D HN 0.218 nan 8.370 nan 0.000 0.458 304 L N 1.428 122.575 121.223 -0.125 0.000 2.426 304 L HA 0.053 4.393 4.340 0.000 0.000 0.271 304 L C 0.141 176.925 176.870 -0.143 0.000 1.169 304 L CA -0.353 54.424 54.840 -0.104 0.000 0.836 304 L CB 0.203 42.141 42.059 -0.203 0.000 1.112 304 L HN 0.275 nan 8.230 nan 0.000 0.465 305 Y N 2.511 122.846 120.300 0.059 0.000 2.578 305 Y HA -0.080 4.470 4.550 0.000 0.000 0.339 305 Y C 1.688 177.398 175.900 -0.317 0.000 1.231 305 Y CA 0.158 58.196 58.100 -0.103 0.000 1.461 305 Y CB 0.206 38.610 38.460 -0.093 0.000 1.323 305 Y HN 0.548 nan 8.280 nan 0.000 0.590 306 N N 0.970 119.463 118.700 -0.345 0.000 2.205 306 N HA -0.191 4.549 4.740 0.000 0.000 0.186 306 N C 1.999 176.808 175.510 -1.167 0.000 1.015 306 N CA 1.317 53.844 53.050 -0.872 0.000 0.862 306 N CB -0.253 37.585 38.487 -1.082 0.000 0.986 306 N HN 0.573 nan 8.380 nan 0.000 0.429 307 V N 0.656 120.107 119.914 -0.770 0.000 2.407 307 V HA -0.203 3.917 4.120 0.000 0.000 0.248 307 V C 1.618 177.501 176.094 -0.352 0.000 1.055 307 V CA 1.593 63.613 62.300 -0.467 0.000 1.049 307 V CB -0.487 31.020 31.823 -0.527 0.000 0.662 307 V HN 0.042 nan 8.190 nan 0.000 0.455 308 F N 0.823 120.693 119.950 -0.134 0.000 2.293 308 F HA 0.224 4.751 4.527 0.000 0.000 0.297 308 F C 2.444 178.115 175.800 -0.215 0.000 1.089 308 F CA 0.879 58.791 58.000 -0.146 0.000 1.377 308 F CB -1.347 37.592 39.000 -0.102 0.000 1.051 308 F HN 0.221 nan 8.300 nan 0.000 0.511 309 A N -0.239 122.525 122.820 -0.093 0.000 1.930 309 A HA -0.155 4.165 4.320 0.000 0.000 0.217 309 A C 1.979 179.642 177.584 0.131 0.000 1.175 309 A CA 1.183 53.204 52.037 -0.027 0.000 0.627 309 A CB -1.113 17.855 19.000 -0.053 0.000 0.815 309 A HN 0.457 nan 8.150 nan 0.000 0.443 310 W N -0.367 120.968 121.300 0.058 0.000 2.402 310 W HA 0.050 4.710 4.660 0.000 0.000 0.286 310 W C 2.665 179.184 176.519 0.000 0.000 1.221 310 W CA 0.589 57.961 57.345 0.045 0.000 1.257 310 W CB -1.055 28.404 29.460 -0.003 0.000 1.120 310 W HN 0.455 nan 8.180 nan 0.000 0.551 311 A N 0.074 122.986 122.820 0.154 0.000 1.969 311 A HA -0.104 4.216 4.320 0.000 0.000 0.218 311 A C 2.128 179.653 177.584 -0.099 0.000 1.169 311 A CA 1.132 53.179 52.037 0.016 0.000 0.635 311 A CB -0.846 18.135 19.000 -0.033 0.000 0.810 311 A HN 0.220 nan 8.150 nan 0.000 0.445 312 L N -0.725 120.380 121.223 -0.196 0.000 2.156 312 L HA -0.114 4.226 4.340 0.000 0.000 0.208 312 L C 1.813 178.661 176.870 -0.037 0.000 1.095 312 L CA 0.997 55.622 54.840 -0.358 0.000 0.770 312 L CB -0.584 40.832 42.059 -1.070 0.000 0.914 312 L HN 0.279 nan 8.230 nan 0.000 0.439 313 D N -0.059 120.476 120.400 0.225 0.000 2.144 313 D HA -0.144 4.496 4.640 0.000 0.000 0.199 313 D C 2.307 178.737 176.300 0.217 0.000 0.984 313 D CA 1.070 55.300 54.000 0.383 0.000 0.834 313 D CB -0.004 41.030 40.800 0.390 0.000 0.955 313 D HN 0.108 nan 8.370 nan 0.000 0.465 314 V N 1.104 121.099 119.914 0.133 0.000 2.358 314 V HA -0.191 3.929 4.120 0.000 0.000 0.246 314 V C 2.460 178.589 176.094 0.059 0.000 1.047 314 V CA 0.870 63.217 62.300 0.079 0.000 1.035 314 V CB -0.399 31.453 31.823 0.048 0.000 0.658 314 V HN 0.129 nan 8.190 nan 0.000 0.452 315 L N 1.089 122.326 121.223 0.023 0.000 2.042 315 L HA -0.141 4.199 4.340 0.000 0.000 0.210 315 L C 2.447 179.357 176.870 0.066 0.000 1.076 315 L CA 2.484 57.314 54.840 -0.017 0.000 0.749 315 L CB -0.962 41.012 42.059 -0.141 0.000 0.893 315 L HN 0.225 nan 8.230 nan 0.000 0.432 316 A N -0.538 122.409 122.820 0.212 0.000 1.877 316 A HA -0.263 4.057 4.320 0.000 0.000 0.216 316 A C 2.355 180.047 177.584 0.179 0.000 1.186 316 A CA 2.029 54.256 52.037 0.317 0.000 0.620 316 A CB -0.685 18.600 19.000 0.475 0.000 0.822 316 A HN 0.455 nan 8.150 nan 0.000 0.443 317 K N -0.095 120.389 120.400 0.140 0.000 2.032 317 K HA -0.132 4.188 4.320 0.000 0.000 0.209 317 K C 2.097 178.725 176.600 0.047 0.000 1.048 317 K CA 1.605 57.944 56.287 0.086 0.000 0.927 317 K CB -0.271 32.273 32.500 0.074 0.000 0.712 317 K HN 0.314 nan 8.250 nan 0.000 0.441 318 R N 0.309 120.830 120.500 0.036 0.000 2.081 318 R HA -0.046 4.294 4.340 0.000 0.000 0.235 318 R C 2.385 178.669 176.300 -0.027 0.000 1.131 318 R CA 1.472 57.575 56.100 0.006 0.000 0.960 318 R CB -0.735 29.570 30.300 0.008 0.000 0.856 318 R HN 0.323 nan 8.270 nan 0.000 0.436 319 L N 0.736 121.950 121.223 -0.017 0.000 2.209 319 L HA 0.003 4.343 4.340 0.000 0.000 0.207 319 L C 2.618 179.467 176.870 -0.034 0.000 1.094 319 L CA 0.759 55.572 54.840 -0.044 0.000 0.790 319 L CB -0.427 41.613 42.059 -0.031 0.000 0.932 319 L HN 0.175 nan 8.230 nan 0.000 0.447 320 R N 0.520 121.028 120.500 0.013 0.000 2.159 320 R HA -0.125 4.215 4.340 0.000 0.000 0.237 320 R C 1.939 178.209 176.300 -0.050 0.000 1.131 320 R CA 1.652 57.759 56.100 0.012 0.000 0.982 320 R CB -0.639 29.693 30.300 0.053 0.000 0.868 320 R HN 0.364 nan 8.270 nan 0.000 0.453 321 S N -0.329 115.321 115.700 -0.084 0.000 2.556 321 S HA 0.204 4.674 4.470 0.000 0.000 0.216 321 S C 0.786 175.183 174.600 -0.338 0.000 0.970 321 S CA -0.610 57.499 58.200 -0.152 0.000 0.912 321 S CB 0.012 63.160 63.200 -0.087 0.000 0.790 321 S HN 0.173 nan 8.310 nan 0.000 0.504 322 M N 2.594 122.020 119.600 -0.290 0.000 2.241 322 M HA 0.272 4.752 4.480 0.000 0.000 0.335 322 M C -0.284 175.761 176.300 -0.425 0.000 1.122 322 M CA -0.061 55.030 55.300 -0.348 0.000 1.164 322 M CB 0.438 32.899 32.600 -0.232 0.000 1.459 322 M HN 0.207 nan 8.290 nan 0.000 0.461 323 H N 1.856 120.905 119.070 -0.034 0.000 2.623 323 H HA 0.396 4.952 4.556 0.000 0.000 0.299 323 H C -1.015 174.167 175.328 -0.243 0.000 1.052 323 H CA -0.410 55.562 56.048 -0.126 0.000 1.231 323 H CB 0.415 30.218 29.762 0.068 0.000 1.389 323 H HN 0.320 nan 8.280 nan 0.000 0.469 324 V N 5.032 124.754 119.914 -0.321 0.000 2.481 324 V HA 0.339 4.459 4.120 0.000 0.000 0.286 324 V C -0.172 175.576 176.094 -0.576 0.000 1.042 324 V CA -0.417 61.728 62.300 -0.259 0.000 0.928 324 V CB 0.806 32.559 31.823 -0.116 0.000 0.986 324 V HN 0.435 nan 8.190 nan 0.000 0.462 325 F N 3.713 123.702 119.950 0.065 0.000 2.588 325 F HA 0.662 5.189 4.527 0.000 0.000 0.314 325 F C -0.305 175.515 175.800 0.034 0.000 1.069 325 F CA -0.964 57.063 58.000 0.045 0.000 0.931 325 F CB 1.808 40.831 39.000 0.038 0.000 1.260 325 F HN 0.131 nan 8.300 nan 0.000 0.465 326 I N 3.466 124.149 120.570 0.189 0.000 2.406 326 I HA 0.347 4.517 4.170 0.000 0.000 0.290 326 I C -1.014 175.130 176.117 0.045 0.000 0.999 326 I CA -0.730 60.631 61.300 0.102 0.000 1.124 326 I CB 1.469 39.509 38.000 0.067 0.000 1.289 326 I HN 0.359 nan 8.210 nan 0.000 0.441 327 L N 6.365 127.574 121.223 -0.023 0.000 2.296 327 L HA 0.470 4.811 4.340 0.000 0.000 0.286 327 L C -0.277 176.437 176.870 -0.260 0.000 1.023 327 L CA -0.082 54.639 54.840 -0.199 0.000 0.812 327 L CB 1.204 43.034 42.059 -0.382 0.000 1.223 327 L HN 0.428 nan 8.230 nan 0.000 0.421 328 D N 3.366 123.636 120.400 -0.218 0.000 2.352 328 D HA 0.053 4.693 4.640 0.000 0.000 0.245 328 D C 0.035 176.213 176.300 -0.204 0.000 1.224 328 D CA 0.246 54.164 54.000 -0.135 0.000 0.879 328 D CB 0.357 41.115 40.800 -0.071 0.000 1.057 328 D HN 0.505 nan 8.370 nan 0.000 0.491 329 Y N 1.355 121.630 120.300 -0.042 0.000 2.490 329 Y HA 0.056 4.606 4.550 0.000 0.000 0.281 329 Y C 1.093 176.965 175.900 -0.046 0.000 1.174 329 Y CA -0.088 57.981 58.100 -0.052 0.000 1.295 329 Y CB 0.245 38.654 38.460 -0.085 0.000 1.062 329 Y HN 0.339 nan 8.280 nan 0.000 0.522 330 D N 1.748 122.190 120.400 0.070 0.000 2.801 330 D HA 0.068 4.708 4.640 0.000 0.000 0.232 330 D C -0.188 176.126 176.300 0.023 0.000 1.128 330 D CA 0.120 54.146 54.000 0.043 0.000 1.003 330 D CB -0.523 40.294 40.800 0.028 0.000 1.110 330 D HN 0.533 nan 8.370 nan 0.000 0.477 331 Q N -1.561 118.256 119.800 0.029 0.000 2.782 331 Q HA 0.309 4.649 4.340 0.000 0.000 0.308 331 Q C -0.698 175.315 176.000 0.022 0.000 0.883 331 Q CA -1.063 54.748 55.803 0.014 0.000 0.755 331 Q CB 0.103 28.836 28.738 -0.007 0.000 1.454 331 Q HN 0.073 nan 8.270 nan 0.000 0.452 332 S N -0.579 115.129 115.700 0.012 0.000 2.580 332 S HA 0.174 4.644 4.470 0.000 0.000 0.266 332 S C -1.864 172.747 174.600 0.018 0.000 1.354 332 S CA -0.290 57.919 58.200 0.015 0.000 1.008 332 S CB 0.339 63.543 63.200 0.006 0.000 0.898 332 S HN 0.551 nan 8.310 nan 0.000 0.555 333 P HA -0.066 nan 4.420 nan 0.000 0.215 333 P C 1.664 178.967 177.300 0.005 0.000 1.157 333 P CA 2.036 65.150 63.100 0.024 0.000 0.868 333 P CB -0.290 31.421 31.700 0.019 0.000 0.788 334 A N -0.409 122.409 122.820 -0.003 0.000 1.933 334 A HA -0.076 4.244 4.320 0.000 0.000 0.218 334 A C 2.453 180.024 177.584 -0.021 0.000 1.175 334 A CA 2.015 54.044 52.037 -0.014 0.000 0.628 334 A CB -1.837 17.155 19.000 -0.012 0.000 0.814 334 A HN 0.278 nan 8.150 nan 0.000 0.444 335 G N -0.738 108.051 108.800 -0.018 0.000 2.421 335 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 335 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 335 G C 1.605 176.475 174.900 -0.049 0.000 1.171 335 G CA 1.311 46.394 45.100 -0.029 0.000 0.775 335 G HN 0.515 nan 8.290 nan 0.000 0.543 336 C N -0.086 119.186 119.300 -0.046 0.000 2.413 336 C HA 0.012 4.472 4.460 0.000 0.000 0.276 336 C C 2.815 177.749 174.990 -0.093 0.000 1.248 336 C CA 0.929 59.891 59.018 -0.094 0.000 1.742 336 C CB -0.913 26.807 27.740 -0.034 0.000 2.017 336 C HN 0.556 nan 8.230 nan 0.000 0.481 337 R N 1.132 121.600 120.500 -0.054 0.000 2.080 337 R HA -0.173 4.167 4.340 0.000 0.000 0.236 337 R C 1.719 177.979 176.300 -0.068 0.000 1.137 337 R CA 2.297 58.362 56.100 -0.057 0.000 0.943 337 R CB -0.529 29.744 30.300 -0.044 0.000 0.846 337 R HN 0.489 nan 8.270 nan 0.000 0.431 338 D N 0.180 120.544 120.400 -0.059 0.000 2.144 338 D HA -0.130 4.510 4.640 0.000 0.000 0.199 338 D C 1.758 178.017 176.300 -0.069 0.000 0.984 338 D CA 1.446 55.411 54.000 -0.057 0.000 0.834 338 D CB -0.275 40.498 40.800 -0.045 0.000 0.955 338 D HN 0.425 nan 8.370 nan 0.000 0.465 339 A N 0.937 123.708 122.820 -0.082 0.000 1.902 339 A HA -0.148 4.172 4.320 0.000 0.000 0.217 339 A C 2.163 179.681 177.584 -0.109 0.000 1.181 339 A CA 1.024 53.004 52.037 -0.095 0.000 0.623 339 A CB -0.704 18.224 19.000 -0.120 0.000 0.818 339 A HN 0.241 nan 8.150 nan 0.000 0.443 340 L N -0.799 120.350 121.223 -0.125 0.000 2.083 340 L HA -0.088 4.252 4.340 0.000 0.000 0.209 340 L C 2.201 179.002 176.870 -0.114 0.000 1.083 340 L CA 1.906 56.671 54.840 -0.125 0.000 0.752 340 L CB -0.660 41.331 42.059 -0.114 0.000 0.899 340 L HN 0.340 nan 8.230 nan 0.000 0.433 341 L N -0.462 120.704 121.223 -0.096 0.000 2.042 341 L HA -0.221 4.119 4.340 0.000 0.000 0.210 341 L C 2.572 179.387 176.870 -0.092 0.000 1.076 341 L CA 1.929 56.716 54.840 -0.088 0.000 0.749 341 L CB -0.986 41.031 42.059 -0.070 0.000 0.893 341 L HN 0.479 nan 8.230 nan 0.000 0.432 342 Q N -0.723 119.027 119.800 -0.083 0.000 2.084 342 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 342 Q C 2.257 178.198 176.000 -0.098 0.000 0.978 342 Q CA 1.739 57.497 55.803 -0.075 0.000 0.844 342 Q CB -0.396 28.307 28.738 -0.058 0.000 0.898 342 Q HN 0.472 nan 8.270 nan 0.000 0.426 343 L N 0.937 122.086 121.223 -0.124 0.000 2.079 343 L HA -0.155 4.185 4.340 0.000 0.000 0.210 343 L C 2.575 179.252 176.870 -0.320 0.000 1.081 343 L CA 2.384 57.109 54.840 -0.191 0.000 0.752 343 L CB -1.263 40.684 42.059 -0.185 0.000 0.896 343 L HN 0.426 nan 8.230 nan 0.000 0.433 344 T N -4.008 110.394 114.554 -0.254 0.000 2.977 344 T HA -0.150 4.200 4.350 0.000 0.000 0.271 344 T C 2.022 176.602 174.700 -0.200 0.000 1.105 344 T CA 1.097 63.044 62.100 -0.254 0.000 1.116 344 T CB -0.696 68.076 68.868 -0.162 0.000 0.878 344 T HN 0.466 nan 8.240 nan 0.000 0.509 345 S N 1.241 116.849 115.700 -0.153 0.000 2.399 345 S HA 0.103 4.573 4.470 0.000 0.000 0.231 345 S C 2.081 176.627 174.600 -0.090 0.000 1.022 345 S CA 0.718 58.859 58.200 -0.099 0.000 0.983 345 S CB -0.935 62.224 63.200 -0.068 0.000 0.803 345 S HN 0.667 nan 8.310 nan 0.000 0.480 346 G N 0.623 109.353 108.800 -0.117 0.000 3.434 346 G HA2 0.464 4.424 3.960 0.000 0.000 0.258 346 G HA3 0.464 4.424 3.960 0.000 0.000 0.258 346 G C 0.170 175.052 174.900 -0.031 0.000 1.128 346 G CA -0.594 44.486 45.100 -0.032 0.000 0.792 346 G HN 0.401 nan 8.290 nan 0.000 0.539 347 M N 0.524 120.016 119.600 -0.180 0.000 2.291 347 M HA 0.316 4.796 4.480 0.000 0.000 0.324 347 M C -0.250 176.018 176.300 -0.052 0.000 1.148 347 M CA -0.489 54.734 55.300 -0.128 0.000 1.104 347 M CB 2.143 34.590 32.600 -0.255 0.000 1.483 347 M HN -0.254 nan 8.290 nan 0.000 0.467 348 V N 2.503 122.394 119.914 -0.039 0.000 2.432 348 V HA 0.167 4.287 4.120 0.000 0.000 0.275 348 V C 0.030 176.119 176.094 -0.007 0.000 1.043 348 V CA -0.486 61.767 62.300 -0.079 0.000 0.925 348 V CB 0.848 32.533 31.823 -0.230 0.000 0.985 348 V HN 0.795 nan 8.190 nan 0.000 0.466 349 Q N 2.440 122.218 119.800 -0.038 0.000 2.180 349 Q HA 0.713 5.054 4.340 0.000 0.000 0.241 349 Q C 0.022 175.982 176.000 -0.068 0.000 0.970 349 Q CA -0.627 55.151 55.803 -0.042 0.000 0.919 349 Q CB 1.996 30.690 28.738 -0.073 0.000 1.222 349 Q HN 0.898 nan 8.270 nan 0.000 0.482 350 T N -2.871 111.640 114.554 -0.073 0.000 2.896 350 T HA 0.376 4.726 4.350 0.000 0.000 0.297 350 T C -0.639 173.981 174.700 -0.133 0.000 1.108 350 T CA -0.949 61.096 62.100 -0.091 0.000 1.004 350 T CB 1.193 70.083 68.868 0.037 0.000 1.159 350 T HN 0.427 nan 8.240 nan 0.000 0.499 351 H N 0.150 119.255 119.070 0.057 0.000 2.505 351 H HA 0.554 5.110 4.556 0.000 0.000 0.355 351 H C 0.546 175.912 175.328 0.064 0.000 1.179 351 H CA -0.266 55.812 56.048 0.051 0.000 1.343 351 H CB 1.587 31.375 29.762 0.044 0.000 1.501 351 H HN 0.720 nan 8.280 nan 0.000 0.569 352 V N -0.442 119.588 119.914 0.193 0.000 2.837 352 V HA 0.219 4.339 4.120 0.000 0.000 0.310 352 V C 1.377 177.557 176.094 0.144 0.000 1.059 352 V CA -0.291 62.100 62.300 0.153 0.000 1.004 352 V CB 1.261 33.157 31.823 0.120 0.000 1.045 352 V HN 0.954 nan 8.190 nan 0.000 0.465 353 T N -1.146 113.493 114.554 0.143 0.000 3.023 353 T HA 0.114 4.464 4.350 0.000 0.000 0.266 353 T C 0.753 175.507 174.700 0.089 0.000 1.093 353 T CA 0.948 63.109 62.100 0.102 0.000 1.129 353 T CB -0.532 68.381 68.868 0.075 0.000 0.899 353 T HN 1.294 nan 8.240 nan 0.000 0.491 354 T N -2.330 112.294 114.554 0.116 0.000 2.883 354 T HA 0.548 4.898 4.350 0.000 0.000 0.301 354 T C -2.725 172.021 174.700 0.076 0.000 1.158 354 T CA -1.697 60.457 62.100 0.090 0.000 1.007 354 T CB 1.914 70.844 68.868 0.104 0.000 1.186 354 T HN -0.304 nan 8.240 nan 0.000 0.499 355 P HA 0.113 nan 4.420 nan 0.000 0.218 355 P C 1.476 178.796 177.300 0.032 0.000 1.149 355 P CA 0.962 64.084 63.100 0.038 0.000 0.817 355 P CB -0.186 31.531 31.700 0.028 0.000 0.785 356 G N -1.472 107.352 108.800 0.040 0.000 3.042 356 G HA2 -0.047 3.913 3.960 0.000 0.000 0.212 356 G HA3 -0.047 3.913 3.960 0.000 0.000 0.212 356 G C 1.412 176.315 174.900 0.005 0.000 1.166 356 G CA 0.052 45.168 45.100 0.026 0.000 0.767 356 G HN 0.122 nan 8.290 nan 0.000 0.546 357 S N 0.728 116.441 115.700 0.023 0.000 2.368 357 S HA -0.093 4.377 4.470 0.000 0.000 0.225 357 S C 2.342 176.848 174.600 -0.157 0.000 1.030 357 S CA 0.541 58.699 58.200 -0.071 0.000 0.999 357 S CB -0.094 63.161 63.200 0.093 0.000 0.844 357 S HN 0.262 nan 8.310 nan 0.000 0.459 358 I N 2.502 123.035 120.570 -0.062 0.000 2.099 358 I HA -0.124 4.046 4.170 0.000 0.000 0.239 358 I C -0.515 175.558 176.117 -0.074 0.000 1.066 358 I CA 1.415 62.680 61.300 -0.058 0.000 1.324 358 I CB -2.808 35.178 38.000 -0.022 0.000 1.037 358 I HN 0.231 nan 8.210 nan 0.000 0.401 359 P HA -0.128 nan 4.420 nan 0.000 0.218 359 P C 1.605 178.864 177.300 -0.069 0.000 1.149 359 P CA 1.641 64.711 63.100 -0.049 0.000 0.817 359 P CB -0.215 31.468 31.700 -0.028 0.000 0.785 360 T N 0.665 115.156 114.554 -0.105 0.000 2.777 360 T HA -0.060 4.290 4.350 0.000 0.000 0.266 360 T C 2.005 176.609 174.700 -0.159 0.000 1.040 360 T CA 1.052 63.074 62.100 -0.130 0.000 1.141 360 T CB -0.663 68.084 68.868 -0.200 0.000 0.868 360 T HN 0.087 nan 8.240 nan 0.000 0.444 361 I N 0.494 120.935 120.570 -0.215 0.000 2.226 361 I HA -0.184 3.986 4.170 0.000 0.000 0.245 361 I C 2.838 178.894 176.117 -0.102 0.000 1.100 361 I CA 0.660 61.865 61.300 -0.158 0.000 1.374 361 I CB -0.460 37.456 38.000 -0.140 0.000 1.057 361 I HN 0.357 nan 8.210 nan 0.000 0.413 362 C N 1.166 120.413 119.300 -0.088 0.000 2.432 362 C HA -0.234 4.226 4.460 0.000 0.000 0.277 362 C C 2.642 177.599 174.990 -0.055 0.000 1.249 362 C CA 1.910 60.885 59.018 -0.072 0.000 1.725 362 C CB -0.924 26.782 27.740 -0.056 0.000 2.028 362 C HN 0.599 nan 8.230 nan 0.000 0.477 363 D N -0.248 120.125 120.400 -0.044 0.000 2.117 363 D HA -0.138 4.502 4.640 0.000 0.000 0.197 363 D C 2.096 178.390 176.300 -0.009 0.000 0.987 363 D CA 1.142 55.128 54.000 -0.023 0.000 0.829 363 D CB -0.391 40.399 40.800 -0.016 0.000 0.961 363 D HN 0.371 nan 8.370 nan 0.000 0.460 364 L N 0.521 121.736 121.223 -0.013 0.000 2.012 364 L HA -0.115 4.225 4.340 0.000 0.000 0.210 364 L C 2.227 179.110 176.870 0.022 0.000 1.073 364 L CA 2.234 57.086 54.840 0.021 0.000 0.748 364 L CB -1.477 40.594 42.059 0.020 0.000 0.891 364 L HN 0.180 nan 8.230 nan 0.000 0.431 365 A N -0.162 122.625 122.820 -0.055 0.000 1.877 365 A HA -0.240 4.080 4.320 0.000 0.000 0.216 365 A C 2.364 179.923 177.584 -0.040 0.000 1.186 365 A CA 1.717 53.681 52.037 -0.122 0.000 0.620 365 A CB -0.524 18.350 19.000 -0.210 0.000 0.822 365 A HN 0.447 nan 8.150 nan 0.000 0.443 366 R N -1.044 119.440 120.500 -0.027 0.000 2.092 366 R HA -0.062 4.279 4.340 0.000 0.000 0.231 366 R C 2.290 178.604 176.300 0.022 0.000 1.119 366 R CA 1.814 57.911 56.100 -0.006 0.000 0.970 366 R CB -0.547 29.745 30.300 -0.013 0.000 0.864 366 R HN 0.546 nan 8.270 nan 0.000 0.440 367 T N 0.481 115.056 114.554 0.034 0.000 2.737 367 T HA -0.152 4.198 4.350 0.000 0.000 0.265 367 T C 1.306 176.040 174.700 0.057 0.000 1.038 367 T CA 1.305 63.425 62.100 0.034 0.000 1.144 367 T CB -0.315 68.574 68.868 0.035 0.000 0.866 367 T HN 0.159 nan 8.240 nan 0.000 0.434 368 F N 2.367 122.272 119.950 -0.074 0.000 2.069 368 F HA -0.047 4.480 4.527 0.000 0.000 0.298 368 F C 2.465 178.194 175.800 -0.119 0.000 1.113 368 F CA 1.075 59.019 58.000 -0.093 0.000 1.214 368 F CB -0.881 38.059 39.000 -0.099 0.000 0.978 368 F HN 0.141 nan 8.300 nan 0.000 0.474 369 A N 0.548 123.523 122.820 0.258 0.000 1.883 369 A HA -0.249 4.071 4.320 0.000 0.000 0.217 369 A C 2.434 180.018 177.584 -0.000 0.000 1.186 369 A CA 1.953 54.051 52.037 0.102 0.000 0.624 369 A CB -0.976 18.029 19.000 0.008 0.000 0.822 369 A HN 0.488 nan 8.150 nan 0.000 0.444 370 R N -0.425 120.071 120.500 -0.007 0.000 2.081 370 R HA -0.175 4.165 4.340 0.000 0.000 0.235 370 R C 2.232 178.495 176.300 -0.061 0.000 1.131 370 R CA 1.888 57.971 56.100 -0.028 0.000 0.960 370 R CB -0.235 30.054 30.300 -0.018 0.000 0.856 370 R HN 0.745 nan 8.270 nan 0.000 0.436 371 E N -0.467 119.677 120.200 -0.094 0.000 2.086 371 E HA -0.095 4.255 4.350 0.000 0.000 0.190 371 E C 1.503 177.990 176.600 -0.188 0.000 0.975 371 E CA 0.897 57.220 56.400 -0.129 0.000 0.813 371 E CB 0.203 29.822 29.700 -0.135 0.000 0.768 371 E HN 0.353 nan 8.360 nan 0.000 0.457 372 M N 0.108 119.525 119.600 -0.305 0.000 2.313 372 M HA 0.255 4.735 4.480 0.000 0.000 0.273 372 M C 0.718 176.855 176.300 -0.272 0.000 1.049 372 M CA -0.109 54.971 55.300 -0.366 0.000 1.004 372 M CB 1.658 33.839 32.600 -0.699 0.000 1.461 372 M HN -0.014 nan 8.290 nan 0.000 0.514 373 G N 0.966 109.667 108.800 -0.165 0.000 2.444 373 G HA2 0.332 4.292 3.960 0.000 0.000 0.268 373 G HA3 0.332 4.292 3.960 0.000 0.000 0.268 373 G C -0.286 174.570 174.900 -0.073 0.000 1.203 373 G CA -0.455 44.587 45.100 -0.098 0.000 0.835 373 G HN 0.278 nan 8.290 nan 0.000 0.543 374 E N 0.000 120.172 120.200 -0.046 0.000 2.725 374 E HA 0.000 4.350 4.350 0.000 0.000 0.291 374 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 374 E CB 0.000 29.706 29.700 0.010 0.000 0.812 374 E HN 0.000 nan 8.360 nan 0.000 0.440