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 2j2p_1_F DATA FIRST_RESID 77 DATA SEQUENCE PRTcKDLLDR GHFLSGWHTI YLPDCRPLTV LcDMDTDGGG WTVFQRRVDG DATA SEQUENCE SVDFYRDWAT YKQGFGSRLG EFWLGNDNIH ALTAQGTSEL RTDLVDFEDN DATA SEQUENCE YQFAKYRSFK VADEAEKYNL VLGAFVEGSA GDSLTFHNNQ SFSTKDQDND DATA SEQUENCE LNTGNcAVMF QGAWWYKNcH TSNLNGRYLR GTHGSFANGI NWKSGKGYNY DATA SEQUENCE SYKVSEMKVR PA 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 77 P HA 0.000 nan 4.420 nan 0.000 0.216 77 P C 0.000 177.348 177.300 0.080 0.000 1.155 77 P CA 0.000 63.110 63.100 0.016 0.000 0.800 77 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 78 R N 0.086 120.600 120.500 0.024 0.000 2.237 78 R HA 0.250 4.602 4.340 0.019 0.000 0.195 78 R C 0.877 177.175 176.300 -0.003 0.000 0.956 78 R CA 0.865 56.986 56.100 0.035 0.000 1.029 78 R CB -0.023 30.283 30.300 0.009 0.000 0.972 78 R HN 0.729 nan 8.270 nan 0.000 0.493 79 T N -4.494 110.037 114.554 -0.038 0.000 2.778 79 T HA 0.232 4.594 4.350 0.019 0.000 0.293 79 T C 1.020 175.660 174.700 -0.100 0.000 1.144 79 T CA -0.749 61.315 62.100 -0.061 0.000 1.010 79 T CB 1.507 70.331 68.868 -0.073 0.000 1.325 79 T HN -0.030 nan 8.240 nan 0.000 0.515 80 c N 0.364 118.899 118.600 -0.109 0.000 2.450 80 c HA 0.126 4.707 4.570 0.019 0.000 0.279 80 c C 2.655 176.634 174.090 -0.186 0.000 1.335 80 c CA 0.723 56.959 56.329 -0.155 0.000 1.749 80 c CB -1.113 41.333 42.510 -0.107 0.000 1.963 80 c HN 1.022 nan 8.230 nan 0.000 0.501 81 K N 1.718 122.012 120.400 -0.176 0.000 2.097 81 K HA -0.121 4.210 4.320 0.019 0.000 0.206 81 K C 1.418 177.920 176.600 -0.163 0.000 1.049 81 K CA 1.715 57.889 56.287 -0.190 0.000 0.933 81 K CB -0.580 31.801 32.500 -0.198 0.000 0.717 81 K HN 0.382 nan 8.250 nan 0.000 0.442 82 D N 0.171 120.486 120.400 -0.142 0.000 2.097 82 D HA -0.149 4.502 4.640 0.019 0.000 0.195 82 D C 1.942 178.150 176.300 -0.154 0.000 0.989 82 D CA 1.177 55.103 54.000 -0.124 0.000 0.827 82 D CB -0.183 40.559 40.800 -0.097 0.000 0.966 82 D HN 0.178 nan 8.370 nan 0.000 0.456 83 L N 0.156 121.247 121.223 -0.220 0.000 2.012 83 L HA -0.180 4.172 4.340 0.019 0.000 0.210 83 L C 2.435 179.158 176.870 -0.245 0.000 1.073 83 L CA 0.489 55.132 54.840 -0.328 0.000 0.748 83 L CB -0.383 41.325 42.059 -0.584 0.000 0.891 83 L HN 0.092 nan 8.230 nan 0.000 0.431 84 L N -0.019 121.051 121.223 -0.256 0.000 2.043 84 L HA -0.269 4.082 4.340 0.019 0.000 0.212 84 L C 1.969 178.673 176.870 -0.277 0.000 1.075 84 L CA 1.960 56.637 54.840 -0.272 0.000 0.752 84 L CB -0.702 41.236 42.059 -0.202 0.000 0.891 84 L HN 0.230 nan 8.230 nan 0.000 0.432 85 D N -0.565 119.725 120.400 -0.182 0.000 2.224 85 D HA -0.078 4.573 4.640 0.019 0.000 0.205 85 D C 1.827 178.057 176.300 -0.115 0.000 0.965 85 D CA 0.874 54.794 54.000 -0.133 0.000 0.852 85 D CB -0.035 40.707 40.800 -0.098 0.000 0.947 85 D HN 0.406 nan 8.370 nan 0.000 0.494 86 R N -0.255 120.188 120.500 -0.094 0.000 2.363 86 R HA 0.281 4.632 4.340 0.019 0.000 0.236 86 R C 0.922 177.173 176.300 -0.082 0.000 0.966 86 R CA 0.365 56.443 56.100 -0.037 0.000 1.100 86 R CB 0.330 30.648 30.300 0.030 0.000 1.125 86 R HN 0.048 nan 8.270 nan 0.000 0.514 87 G N 1.091 109.720 108.800 -0.285 0.000 2.142 87 G HA2 -0.260 3.711 3.960 0.019 0.000 0.225 87 G HA3 -0.260 3.711 3.960 0.019 0.000 0.225 87 G C -0.703 173.775 174.900 -0.704 0.000 1.015 87 G CA -0.373 44.372 45.100 -0.591 0.000 0.716 87 G HN 0.474 nan 8.290 nan 0.000 0.508 88 H N -0.403 118.327 119.070 -0.566 0.000 2.818 88 H HA 0.510 5.077 4.556 0.019 0.000 0.269 88 H C 0.782 175.906 175.328 -0.340 0.000 1.277 88 H CA -0.666 55.190 56.048 -0.321 0.000 1.290 88 H CB 0.016 29.614 29.762 -0.272 0.000 1.479 88 H HN 0.225 nan 8.280 nan 0.000 0.507 89 F N 1.136 121.123 119.950 0.062 0.000 2.789 89 F HA 0.095 4.633 4.527 0.019 0.000 0.300 89 F C 0.086 175.922 175.800 0.059 0.000 1.132 89 F CA -0.054 57.970 58.000 0.040 0.000 1.404 89 F CB 0.272 39.279 39.000 0.011 0.000 1.114 89 F HN 0.313 nan 8.300 nan 0.000 0.584 90 L N -0.374 120.991 121.223 0.236 0.000 2.309 90 L HA 0.348 4.700 4.340 0.019 0.000 0.282 90 L C 0.491 177.475 176.870 0.191 0.000 1.036 90 L CA -0.623 54.330 54.840 0.188 0.000 0.806 90 L CB 1.385 43.542 42.059 0.163 0.000 1.220 90 L HN -0.234 nan 8.230 nan 0.000 0.429 91 S N 1.093 116.872 115.700 0.131 0.000 2.576 91 S HA 0.774 5.255 4.470 0.019 0.000 0.276 91 S C 0.326 174.974 174.600 0.081 0.000 1.339 91 S CA 0.278 58.537 58.200 0.099 0.000 1.039 91 S CB 0.894 64.123 63.200 0.049 0.000 0.902 91 S HN 0.982 nan 8.310 nan 0.000 0.516 92 G N 1.234 110.047 108.800 0.022 0.000 2.343 92 G HA2 0.239 4.210 3.960 0.019 0.000 0.289 92 G HA3 0.239 4.210 3.960 0.019 0.000 0.289 92 G C -2.244 172.540 174.900 -0.193 0.000 1.295 92 G CA -1.138 43.923 45.100 -0.064 0.000 0.869 92 G HN 0.566 nan 8.290 nan 0.000 0.522 93 W N 0.980 122.189 121.300 -0.151 0.000 2.335 93 W HA 0.691 5.361 4.660 0.017 0.000 0.306 93 W C 0.340 176.675 176.519 -0.307 0.000 1.216 93 W CA 0.164 57.418 57.345 -0.153 0.000 1.237 93 W CB 0.743 30.119 29.460 -0.141 0.000 1.243 93 W HN 0.559 nan 8.180 nan 0.000 0.493 94 H N -0.017 119.096 119.070 0.072 0.000 2.797 94 H HA 0.454 5.021 4.556 0.019 0.000 0.372 94 H C -0.140 175.187 175.328 -0.001 0.000 1.168 94 H CA -0.995 55.055 56.048 0.004 0.000 1.163 94 H CB 1.978 31.682 29.762 -0.097 0.000 1.778 94 H HN 0.173 nan 8.280 nan 0.000 0.551 95 T N 2.254 116.862 114.554 0.091 0.000 2.767 95 T HA 0.543 4.904 4.350 0.019 0.000 0.284 95 T C 0.025 174.689 174.700 -0.060 0.000 0.973 95 T CA -0.731 61.356 62.100 -0.021 0.000 0.996 95 T CB -0.282 68.540 68.868 -0.077 0.000 0.927 95 T HN 0.539 nan 8.240 nan 0.000 0.456 96 I N 1.833 122.333 120.570 -0.117 0.000 3.076 96 I HA 0.668 4.849 4.170 0.019 0.000 0.313 96 I C -1.424 174.536 176.117 -0.262 0.000 1.053 96 I CA -1.715 59.541 61.300 -0.073 0.000 1.048 96 I CB 1.625 39.608 38.000 -0.029 0.000 1.264 96 I HN 0.534 nan 8.210 nan 0.000 0.498 97 Y N 2.432 122.716 120.300 -0.027 0.000 2.345 97 Y HA 0.528 5.090 4.550 0.019 0.000 0.331 97 Y C -0.062 175.821 175.900 -0.028 0.000 0.959 97 Y CA -0.674 57.412 58.100 -0.023 0.000 1.204 97 Y CB 1.473 39.919 38.460 -0.024 0.000 1.135 97 Y HN 0.346 nan 8.280 nan 0.000 0.477 98 L N 5.474 126.721 121.223 0.039 0.000 2.482 98 L HA 0.060 4.411 4.340 0.019 0.000 0.273 98 L C -1.283 175.609 176.870 0.038 0.000 1.228 98 L CA -1.432 53.416 54.840 0.014 0.000 0.827 98 L CB 0.343 42.392 42.059 -0.017 0.000 1.099 98 L HN 0.414 nan 8.230 nan 0.000 0.494 99 P HA -0.217 nan 4.420 nan 0.000 0.218 99 P C 0.619 177.928 177.300 0.016 0.000 1.150 99 P CA 1.418 64.520 63.100 0.003 0.000 0.841 99 P CB -0.057 31.629 31.700 -0.024 0.000 0.784 100 D N -2.697 117.714 120.400 0.019 0.000 2.349 100 D HA -0.031 4.621 4.640 0.019 0.000 0.224 100 D C 0.379 176.710 176.300 0.051 0.000 1.029 100 D CA -0.300 53.716 54.000 0.027 0.000 0.879 100 D CB -1.277 39.536 40.800 0.022 0.000 0.906 100 D HN 0.091 nan 8.370 nan 0.000 0.528 101 C N 0.124 119.475 119.300 0.084 0.000 4.465 101 C HA -0.188 4.283 4.460 0.019 0.000 0.274 101 C C 0.668 175.771 174.990 0.188 0.000 1.337 101 C CA -0.024 59.095 59.018 0.169 0.000 1.822 101 C CB -2.702 25.104 27.740 0.110 0.000 1.357 101 C HN 0.593 nan 8.230 nan 0.000 0.753 102 R N 1.910 122.461 120.500 0.084 0.000 2.347 102 R HA 0.340 4.691 4.340 0.019 0.000 0.304 102 R C -1.949 174.299 176.300 -0.086 0.000 1.072 102 R CA -0.770 55.342 56.100 0.020 0.000 0.980 102 R CB 0.760 31.061 30.300 0.002 0.000 0.986 102 R HN 0.322 nan 8.270 nan 0.000 0.448 103 P HA 0.066 nan 4.420 nan 0.000 0.272 103 P C -1.028 176.121 177.300 -0.252 0.000 1.223 103 P CA -0.094 62.727 63.100 -0.466 0.000 0.784 103 P CB 0.920 32.364 31.700 -0.425 0.000 0.923 104 L N 1.659 122.734 121.223 -0.247 0.000 2.661 104 L HA 0.200 4.552 4.340 0.019 0.000 0.263 104 L C -0.733 176.091 176.870 -0.077 0.000 0.956 104 L CA -0.315 54.452 54.840 -0.123 0.000 0.918 104 L CB 1.983 43.990 42.059 -0.086 0.000 1.280 104 L HN 0.276 nan 8.230 nan 0.000 0.416 105 T N 3.984 118.521 114.554 -0.029 0.000 2.752 105 T HA 0.384 4.745 4.350 0.019 0.000 0.295 105 T C 0.070 174.908 174.700 0.229 0.000 0.923 105 T CA -0.174 61.971 62.100 0.075 0.000 1.112 105 T CB 0.773 69.667 68.868 0.043 0.000 0.884 105 T HN 0.420 nan 8.240 nan 0.000 0.525 106 V N 2.067 122.103 119.914 0.204 0.000 3.001 106 V HA 0.753 4.884 4.120 0.019 0.000 0.314 106 V C -0.585 175.331 176.094 -0.296 0.000 1.099 106 V CA -1.517 60.817 62.300 0.057 0.000 0.989 106 V CB 1.797 33.612 31.823 -0.013 0.000 1.040 106 V HN 0.566 nan 8.190 nan 0.000 0.434 107 L N 2.952 123.651 121.223 -0.872 0.000 2.281 107 L HA 0.579 4.930 4.340 0.019 0.000 0.285 107 L C -0.204 176.431 176.870 -0.392 0.000 1.074 107 L CA 0.153 54.333 54.840 -1.099 0.000 0.817 107 L CB 0.087 41.399 42.059 -1.245 0.000 1.168 107 L HN 0.933 nan 8.230 nan 0.000 0.434 108 c N 4.366 122.831 118.600 -0.225 0.000 2.255 108 c HA 0.325 4.906 4.570 0.019 0.000 0.326 108 c C 0.002 174.076 174.090 -0.027 0.000 1.258 108 c CA -0.902 55.390 56.329 -0.062 0.000 1.676 108 c CB 0.289 42.790 42.510 -0.015 0.000 2.314 108 c HN 0.726 nan 8.230 nan 0.000 0.509 109 D N 3.952 124.367 120.400 0.025 0.000 2.365 109 D HA 0.192 4.844 4.640 0.019 0.000 0.237 109 D C 0.565 176.935 176.300 0.116 0.000 1.190 109 D CA -0.187 53.852 54.000 0.065 0.000 0.867 109 D CB 0.723 41.566 40.800 0.071 0.000 1.050 109 D HN 0.360 nan 8.370 nan 0.000 0.491 110 M N 2.458 122.108 119.600 0.083 0.000 2.431 110 M HA 0.068 4.559 4.480 0.019 0.000 0.237 110 M C 0.864 177.226 176.300 0.104 0.000 1.130 110 M CA 0.055 55.404 55.300 0.081 0.000 1.002 110 M CB 0.041 32.686 32.600 0.075 0.000 1.524 110 M HN 0.421 nan 8.290 nan 0.000 0.482 111 D N 0.074 120.533 120.400 0.097 0.000 2.856 111 D HA 0.049 4.700 4.640 0.019 0.000 0.283 111 D C -0.132 176.201 176.300 0.055 0.000 1.051 111 D CA 0.729 54.768 54.000 0.065 0.000 0.965 111 D CB 0.765 41.583 40.800 0.030 0.000 1.201 111 D HN 0.091 nan 8.370 nan 0.000 0.474 112 T N 2.040 116.622 114.554 0.047 0.000 2.902 112 T HA 0.005 4.367 4.350 0.019 0.000 0.301 112 T C 0.046 174.809 174.700 0.105 0.000 1.012 112 T CA 0.314 62.400 62.100 -0.024 0.000 1.151 112 T CB 0.591 69.355 68.868 -0.173 0.000 0.946 112 T HN 0.169 nan 8.240 nan 0.000 0.542 113 D N 1.897 122.297 120.400 0.001 0.000 2.686 113 D HA -0.210 4.441 4.640 0.019 0.000 0.235 113 D C 1.184 177.594 176.300 0.183 0.000 1.160 113 D CA 2.060 56.096 54.000 0.060 0.000 0.645 113 D CB -1.302 39.534 40.800 0.059 0.000 1.039 113 D HN 1.120 nan 8.370 nan 0.000 0.423 114 G N -1.632 107.227 108.800 0.100 0.000 2.234 114 G HA2 0.158 4.129 3.960 0.019 0.000 0.235 114 G HA3 0.158 4.129 3.960 0.019 0.000 0.235 114 G C 1.400 176.325 174.900 0.042 0.000 0.997 114 G CA 0.650 45.782 45.100 0.054 0.000 0.623 114 G HN 1.850 nan 8.290 nan 0.000 0.514 115 G N -1.102 107.771 108.800 0.123 0.000 2.795 115 G HA2 0.478 4.450 3.960 0.019 0.000 0.664 115 G HA3 0.478 4.450 3.960 0.019 0.000 0.664 115 G C 1.434 176.249 174.900 -0.141 0.000 1.381 115 G CA 1.209 46.359 45.100 0.083 0.000 0.853 115 G HN 2.561 nan 8.290 nan 0.000 0.545 116 G N -2.184 106.545 108.800 -0.119 0.000 2.132 116 G HA2 -0.106 3.866 3.960 0.019 0.000 0.228 116 G HA3 -0.106 3.866 3.960 0.019 0.000 0.228 116 G C 0.265 174.989 174.900 -0.294 0.000 1.000 116 G CA 0.880 45.833 45.100 -0.246 0.000 0.693 116 G HN 1.557 nan 8.290 nan 0.000 0.515 117 W N 0.609 121.869 121.300 -0.066 0.000 2.365 117 W HA 0.603 5.275 4.660 0.020 0.000 0.316 117 W C 0.592 177.073 176.519 -0.063 0.000 1.164 117 W CA -0.491 56.821 57.345 -0.055 0.000 1.204 117 W CB 1.185 30.609 29.460 -0.060 0.000 1.213 117 W HN 0.045 nan 8.180 nan 0.000 0.539 118 T N 3.098 117.769 114.554 0.196 0.000 2.728 118 T HA 0.289 4.650 4.350 0.019 0.000 0.296 118 T C -0.143 174.649 174.700 0.153 0.000 0.940 118 T CA -0.564 61.605 62.100 0.114 0.000 1.013 118 T CB 0.399 69.320 68.868 0.088 0.000 0.912 118 T HN 0.089 nan 8.240 nan 0.000 0.484 119 V N 5.809 125.758 119.914 0.058 0.000 2.461 119 V HA 0.243 4.375 4.120 0.019 0.000 0.275 119 V C 0.590 176.768 176.094 0.140 0.000 1.047 119 V CA -0.229 62.079 62.300 0.014 0.000 0.955 119 V CB 0.098 31.903 31.823 -0.029 0.000 0.988 119 V HN 0.976 nan 8.190 nan 0.000 0.471 120 F N 1.656 121.600 119.950 -0.010 0.000 2.706 120 F HA 0.492 5.031 4.527 0.021 0.000 0.308 120 F C 0.420 176.090 175.800 -0.217 0.000 1.095 120 F CA -0.138 57.827 58.000 -0.058 0.000 1.244 120 F CB 0.381 39.255 39.000 -0.210 0.000 1.063 120 F HN 0.434 nan 8.300 nan 0.000 0.582 121 Q N 1.950 121.375 119.800 -0.625 0.000 2.345 121 Q HA 0.484 4.835 4.340 0.019 0.000 0.275 121 Q C -1.710 173.934 176.000 -0.592 0.000 1.063 121 Q CA -0.585 54.946 55.803 -0.455 0.000 0.819 121 Q CB 2.892 31.627 28.738 -0.006 0.000 1.356 121 Q HN 0.543 nan 8.270 nan 0.000 0.418 122 R N 2.667 122.778 120.500 -0.648 0.000 2.510 122 R HA 0.458 4.809 4.340 0.019 0.000 0.287 122 R C -1.268 174.895 176.300 -0.228 0.000 1.084 122 R CA -0.499 55.329 56.100 -0.453 0.000 0.934 122 R CB 1.058 31.052 30.300 -0.510 0.000 1.201 122 R HN 0.503 nan 8.270 nan 0.000 0.431 123 R N 3.140 123.531 120.500 -0.183 0.000 2.589 123 R HA 0.459 4.811 4.340 0.019 0.000 0.293 123 R C -0.300 176.007 176.300 0.011 0.000 0.963 123 R CA -0.621 55.425 56.100 -0.090 0.000 0.905 123 R CB 1.916 32.162 30.300 -0.090 0.000 1.144 123 R HN 0.490 nan 8.270 nan 0.000 0.459 124 V N 0.524 120.479 119.914 0.069 0.000 3.163 124 V HA -0.015 4.116 4.120 0.019 0.000 0.217 124 V C -0.275 175.828 176.094 0.015 0.000 1.540 124 V CA 1.165 63.495 62.300 0.050 0.000 1.205 124 V CB 0.745 32.578 31.823 0.015 0.000 1.110 124 V HN 0.847 nan 8.190 nan 0.000 0.482 125 D N -0.832 119.437 120.400 -0.219 0.000 2.486 125 D HA 0.329 4.981 4.640 0.019 0.000 0.243 125 D C 1.388 177.192 176.300 -0.827 0.000 1.146 125 D CA 0.988 54.775 54.000 -0.356 0.000 0.821 125 D CB 0.742 41.466 40.800 -0.126 0.000 1.201 125 D HN 1.054 nan 8.370 nan 0.000 0.525 126 G N 0.512 108.661 108.800 -1.086 0.000 2.141 126 G HA2 -0.319 3.652 3.960 0.019 0.000 0.231 126 G HA3 -0.319 3.652 3.960 0.019 0.000 0.231 126 G C 1.136 175.900 174.900 -0.226 0.000 0.984 126 G CA 0.801 45.385 45.100 -0.860 0.000 0.660 126 G HN 0.720 nan 8.290 nan 0.000 0.525 127 S N -1.535 114.092 115.700 -0.122 0.000 2.446 127 S HA 0.408 4.889 4.470 0.019 0.000 0.225 127 S C 0.995 175.644 174.600 0.083 0.000 1.016 127 S CA 0.900 59.097 58.200 -0.005 0.000 0.943 127 S CB 0.498 63.703 63.200 0.008 0.000 0.786 127 S HN 0.863 nan 8.310 nan 0.000 0.508 128 V N 2.961 122.981 119.914 0.177 0.000 2.481 128 V HA 0.385 4.516 4.120 0.019 0.000 0.286 128 V C -0.338 175.961 176.094 0.342 0.000 1.042 128 V CA -0.884 61.573 62.300 0.263 0.000 0.928 128 V CB 1.449 33.494 31.823 0.370 0.000 0.986 128 V HN 0.297 nan 8.190 nan 0.000 0.462 129 D N 2.451 122.972 120.400 0.201 0.000 2.317 129 D HA 0.211 4.862 4.640 0.019 0.000 0.252 129 D C 0.044 176.436 176.300 0.153 0.000 1.174 129 D CA 0.035 54.149 54.000 0.191 0.000 0.866 129 D CB 0.819 41.660 40.800 0.069 0.000 1.127 129 D HN 0.364 nan 8.370 nan 0.000 0.467 130 F N 2.621 122.675 119.950 0.174 0.000 2.695 130 F HA 0.120 4.658 4.527 0.019 0.000 0.303 130 F C 0.428 176.377 175.800 0.248 0.000 1.091 130 F CA -0.412 57.736 58.000 0.247 0.000 1.300 130 F CB -0.051 39.166 39.000 0.362 0.000 1.071 130 F HN 0.413 nan 8.300 nan 0.000 0.578 131 Y N 3.066 123.460 120.300 0.157 0.000 2.735 131 Y HA 0.341 4.902 4.550 0.019 0.000 0.354 131 Y C 0.366 176.289 175.900 0.038 0.000 1.288 131 Y CA -0.998 57.175 58.100 0.122 0.000 1.836 131 Y CB -0.803 37.708 38.460 0.084 0.000 1.920 131 Y HN -0.176 nan 8.280 nan 0.000 0.438 132 R N 1.041 121.506 120.500 -0.058 0.000 2.810 132 R HA 0.316 4.667 4.340 0.019 0.000 0.245 132 R C -0.225 176.046 176.300 -0.048 0.000 1.168 132 R CA -0.739 55.235 56.100 -0.209 0.000 1.096 132 R CB 0.311 30.269 30.300 -0.569 0.000 1.259 132 R HN 0.515 nan 8.270 nan 0.000 0.518 133 D N -1.449 118.935 120.400 -0.026 0.000 2.478 133 D HA 0.008 4.660 4.640 0.019 0.000 0.263 133 D C 0.947 177.412 176.300 0.274 0.000 1.153 133 D CA -0.682 53.374 54.000 0.093 0.000 1.038 133 D CB 0.421 41.254 40.800 0.055 0.000 1.120 133 D HN 0.483 nan 8.370 nan 0.000 0.564 134 W N 0.359 121.733 121.300 0.124 0.000 2.318 134 W HA -0.274 4.398 4.660 0.019 0.000 0.313 134 W C 1.755 178.413 176.519 0.231 0.000 1.221 134 W CA 2.428 59.895 57.345 0.203 0.000 1.266 134 W CB -0.394 29.162 29.460 0.161 0.000 1.150 134 W HN 0.531 nan 8.180 nan 0.000 0.496 135 A N 0.188 123.196 122.820 0.313 0.000 1.902 135 A HA -0.208 4.123 4.320 0.019 0.000 0.217 135 A C 1.919 179.571 177.584 0.114 0.000 1.181 135 A CA 2.529 54.687 52.037 0.202 0.000 0.623 135 A CB -1.269 17.836 19.000 0.175 0.000 0.818 135 A HN 0.298 nan 8.150 nan 0.000 0.443 136 T N -1.838 112.768 114.554 0.086 0.000 2.904 136 T HA -0.060 4.301 4.350 0.019 0.000 0.267 136 T C 1.630 176.413 174.700 0.139 0.000 1.059 136 T CA 1.336 63.458 62.100 0.036 0.000 1.137 136 T CB -0.344 68.424 68.868 -0.168 0.000 0.879 136 T HN 0.550 nan 8.240 nan 0.000 0.467 137 Y N 1.320 121.672 120.300 0.085 0.000 2.395 137 Y HA 0.083 4.644 4.550 0.019 0.000 0.293 137 Y C 2.472 178.377 175.900 0.009 0.000 1.123 137 Y CA 0.787 58.948 58.100 0.102 0.000 1.227 137 Y CB 0.050 38.473 38.460 -0.062 0.000 1.012 137 Y HN 0.046 nan 8.280 nan 0.000 0.552 138 K N 0.832 121.230 120.400 -0.003 0.000 2.026 138 K HA -0.241 4.090 4.320 0.019 0.000 0.208 138 K C 1.835 178.452 176.600 0.027 0.000 1.048 138 K CA 2.004 58.235 56.287 -0.094 0.000 0.929 138 K CB -0.109 32.385 32.500 -0.011 0.000 0.713 138 K HN 0.507 nan 8.250 nan 0.000 0.439 139 Q N -0.499 119.353 119.800 0.087 0.000 2.402 139 Q HA 0.167 4.519 4.340 0.019 0.000 0.206 139 Q C 0.329 176.386 176.000 0.094 0.000 0.919 139 Q CA 0.462 56.315 55.803 0.083 0.000 0.923 139 Q CB 0.512 29.297 28.738 0.079 0.000 1.048 139 Q HN 0.308 nan 8.270 nan 0.000 0.515 140 G N 1.256 110.160 108.800 0.174 0.000 2.675 140 G HA2 0.030 4.001 3.960 0.019 0.000 0.686 140 G HA3 0.030 4.001 3.960 0.019 0.000 0.686 140 G C -0.729 174.279 174.900 0.180 0.000 1.215 140 G CA -0.446 44.748 45.100 0.156 0.000 0.777 140 G HN 0.571 nan 8.290 nan 0.000 0.638 141 F N -0.864 119.111 119.950 0.042 0.000 2.678 141 F HA 0.916 5.454 4.527 0.018 0.000 0.308 141 F C 0.546 176.350 175.800 0.007 0.000 1.118 141 F CA -0.025 57.944 58.000 -0.052 0.000 0.959 141 F CB 1.310 40.194 39.000 -0.194 0.000 1.305 141 F HN 2.455 nan 8.300 nan 0.000 0.443 142 G N 0.671 109.578 108.800 0.177 0.000 2.318 142 G HA2 0.404 4.375 3.960 0.019 0.000 0.367 142 G HA3 0.404 4.375 3.960 0.019 0.000 0.367 142 G C -1.680 173.282 174.900 0.104 0.000 1.260 142 G CA -0.442 44.762 45.100 0.174 0.000 1.055 142 G HN 1.447 nan 8.290 nan 0.000 0.484 143 S N -1.220 114.567 115.700 0.146 0.000 2.521 143 S HA 0.608 5.089 4.470 0.019 0.000 0.295 143 S C 1.299 175.896 174.600 -0.004 0.000 1.098 143 S CA -0.088 58.123 58.200 0.017 0.000 0.999 143 S CB 1.634 64.859 63.200 0.042 0.000 1.034 143 S HN 0.731 nan 8.310 nan 0.000 0.483 144 R N 2.135 122.419 120.500 -0.360 0.000 2.200 144 R HA -0.039 4.312 4.340 0.019 0.000 0.234 144 R C 0.896 177.199 176.300 0.005 0.000 1.127 144 R CA 1.015 56.753 56.100 -0.603 0.000 0.989 144 R CB -0.289 29.109 30.300 -1.503 0.000 0.869 144 R HN 0.454 nan 8.270 nan 0.000 0.459 145 L N -0.841 120.377 121.223 -0.008 0.000 2.599 145 L HA 0.134 4.485 4.340 0.019 0.000 0.230 145 L C 1.107 178.068 176.870 0.151 0.000 1.141 145 L CA 0.909 55.795 54.840 0.077 0.000 0.877 145 L CB 0.287 42.357 42.059 0.018 0.000 1.009 145 L HN 0.281 nan 8.230 nan 0.000 0.447 146 G N -1.996 106.944 108.800 0.234 0.000 3.218 146 G HA2 0.165 4.136 3.960 0.019 0.000 0.143 146 G HA3 0.165 4.136 3.960 0.019 0.000 0.143 146 G C -0.840 174.256 174.900 0.328 0.000 1.220 146 G CA -0.526 44.712 45.100 0.230 0.000 1.382 146 G HN 0.084 nan 8.290 nan 0.000 0.682 147 E N 0.100 120.474 120.200 0.290 0.000 2.277 147 E HA 0.602 4.963 4.350 0.019 0.000 0.274 147 E C -1.030 175.843 176.600 0.455 0.000 1.022 147 E CA -0.391 56.198 56.400 0.316 0.000 0.853 147 E CB 1.798 31.708 29.700 0.350 0.000 1.086 147 E HN 0.526 nan 8.360 nan 0.000 0.397 148 F N -0.984 119.191 119.950 0.375 0.000 2.807 148 F HA 0.486 5.024 4.527 0.019 0.000 0.316 148 F C -2.167 173.721 175.800 0.146 0.000 1.162 148 F CA -1.205 56.870 58.000 0.124 0.000 0.910 148 F CB 1.270 40.336 39.000 0.111 0.000 1.314 148 F HN 0.531 nan 8.300 nan 0.000 0.454 149 W N 5.807 126.957 121.300 -0.249 0.000 2.647 149 W HA 0.356 5.027 4.660 0.018 0.000 0.328 149 W C -0.392 176.159 176.519 0.054 0.000 1.018 149 W CA -0.862 56.364 57.345 -0.199 0.000 1.245 149 W CB 2.040 31.022 29.460 -0.797 0.000 1.356 149 W HN 0.884 nan 8.180 nan 0.000 0.443 150 L N 4.582 125.754 121.223 -0.085 0.000 2.079 150 L HA -0.012 4.339 4.340 0.019 0.000 0.210 150 L C 0.949 177.725 176.870 -0.156 0.000 1.081 150 L CA 2.497 57.315 54.840 -0.037 0.000 0.752 150 L CB -0.396 41.664 42.059 0.002 0.000 0.896 150 L HN 0.734 nan 8.230 nan 0.000 0.433 151 G N -1.289 107.278 108.800 -0.388 0.000 3.014 151 G HA2 -0.189 3.782 3.960 0.019 0.000 0.683 151 G HA3 -0.189 3.782 3.960 0.019 0.000 0.683 151 G C -0.034 174.774 174.900 -0.154 0.000 1.271 151 G CA -0.185 44.888 45.100 -0.045 0.000 0.843 151 G HN 0.090 nan 8.290 nan 0.000 0.612 152 N N 0.750 119.380 118.700 -0.116 0.000 2.104 152 N HA -0.107 4.645 4.740 0.019 0.000 0.190 152 N C 1.672 176.985 175.510 -0.328 0.000 1.024 152 N CA 1.682 54.414 53.050 -0.529 0.000 0.853 152 N CB -0.088 37.493 38.487 -1.509 0.000 1.008 152 N HN 0.663 nan 8.380 nan 0.000 0.424 153 D N 0.884 121.218 120.400 -0.111 0.000 2.084 153 D HA -0.088 4.563 4.640 0.019 0.000 0.194 153 D C 1.528 177.868 176.300 0.066 0.000 0.990 153 D CA 0.832 54.902 54.000 0.118 0.000 0.826 153 D CB -0.458 40.424 40.800 0.137 0.000 0.971 153 D HN 0.216 nan 8.370 nan 0.000 0.453 154 N N 0.784 119.476 118.700 -0.015 0.000 2.094 154 N HA -0.136 4.615 4.740 0.019 0.000 0.191 154 N C 2.116 177.575 175.510 -0.085 0.000 1.023 154 N CA 0.581 53.603 53.050 -0.045 0.000 0.857 154 N CB -0.436 38.016 38.487 -0.059 0.000 1.013 154 N HN 0.319 nan 8.380 nan 0.000 0.426 155 I N 0.331 120.808 120.570 -0.155 0.000 2.286 155 I HA -0.248 3.933 4.170 0.019 0.000 0.248 155 I C 2.441 178.487 176.117 -0.119 0.000 1.115 155 I CA 1.011 62.165 61.300 -0.244 0.000 1.392 155 I CB -0.372 37.351 38.000 -0.461 0.000 1.065 155 I HN 0.326 nan 8.210 nan 0.000 0.418 156 H N 1.520 120.529 119.070 -0.101 0.000 2.299 156 H HA -0.127 4.440 4.556 0.019 0.000 0.302 156 H C 2.289 177.598 175.328 -0.030 0.000 1.078 156 H CA 1.547 57.574 56.048 -0.035 0.000 1.323 156 H CB 0.212 30.019 29.762 0.076 0.000 1.381 156 H HN 0.298 nan 8.280 nan 0.000 0.498 157 A N 1.792 124.464 122.820 -0.248 0.000 1.917 157 A HA -0.150 4.181 4.320 0.019 0.000 0.219 157 A C 2.784 180.255 177.584 -0.188 0.000 1.182 157 A CA 1.411 53.290 52.037 -0.263 0.000 0.633 157 A CB -0.997 17.942 19.000 -0.102 0.000 0.819 157 A HN 0.483 nan 8.150 nan 0.000 0.448 158 L N -0.408 120.739 121.223 -0.127 0.000 2.046 158 L HA -0.147 4.204 4.340 0.019 0.000 0.208 158 L C 2.524 179.349 176.870 -0.076 0.000 1.077 158 L CA 1.912 56.703 54.840 -0.081 0.000 0.747 158 L CB -0.431 41.592 42.059 -0.060 0.000 0.896 158 L HN 0.683 nan 8.230 nan 0.000 0.432 159 T N -4.450 110.044 114.554 -0.101 0.000 3.145 159 T HA 0.322 4.684 4.350 0.019 0.000 0.255 159 T C 1.481 176.117 174.700 -0.106 0.000 1.039 159 T CA 0.340 62.400 62.100 -0.066 0.000 0.928 159 T CB 0.477 69.311 68.868 -0.057 0.000 1.029 159 T HN 0.216 nan 8.240 nan 0.000 0.554 160 A N 2.052 124.755 122.820 -0.193 0.000 1.842 160 A HA -0.025 4.307 4.320 0.019 0.000 0.217 160 A C 1.311 178.836 177.584 -0.099 0.000 1.206 160 A CA 0.954 52.855 52.037 -0.227 0.000 0.630 160 A CB -0.490 18.324 19.000 -0.310 0.000 0.839 160 A HN 0.654 nan 8.150 nan 0.000 0.447 161 Q N -2.040 117.713 119.800 -0.078 0.000 2.227 161 Q HA 0.470 4.821 4.340 0.019 0.000 0.245 161 Q C 0.717 176.699 176.000 -0.030 0.000 0.926 161 Q CA 0.036 55.812 55.803 -0.044 0.000 0.895 161 Q CB 1.350 30.065 28.738 -0.038 0.000 1.230 161 Q HN 0.943 nan 8.270 nan 0.000 0.450 162 G N 1.113 109.902 108.800 -0.020 0.000 2.509 162 G HA2 -0.249 3.722 3.960 0.019 0.000 0.259 162 G HA3 -0.249 3.722 3.960 0.019 0.000 0.259 162 G C -0.682 174.216 174.900 -0.003 0.000 1.169 162 G CA -0.192 44.901 45.100 -0.013 0.000 0.953 162 G HN 0.610 nan 8.290 nan 0.000 0.563 163 T N 0.665 115.221 114.554 0.003 0.000 3.011 163 T HA 0.661 5.023 4.350 0.019 0.000 0.303 163 T C -0.589 174.132 174.700 0.036 0.000 0.997 163 T CA 0.212 62.325 62.100 0.022 0.000 1.007 163 T CB 1.716 70.597 68.868 0.022 0.000 1.017 163 T HN 0.908 nan 8.240 nan 0.000 0.443 164 S N 2.376 118.124 115.700 0.079 0.000 2.473 164 S HA 0.450 4.931 4.470 0.019 0.000 0.307 164 S C -0.503 174.219 174.600 0.204 0.000 1.094 164 S CA -0.875 57.400 58.200 0.124 0.000 1.070 164 S CB 1.896 65.190 63.200 0.157 0.000 1.019 164 S HN 0.771 nan 8.310 nan 0.000 0.480 165 E N 2.154 122.474 120.200 0.200 0.000 2.216 165 E HA 0.483 4.845 4.350 0.019 0.000 0.279 165 E C -1.301 175.552 176.600 0.421 0.000 0.997 165 E CA -0.679 55.891 56.400 0.283 0.000 0.817 165 E CB 0.828 30.663 29.700 0.226 0.000 1.096 165 E HN 0.450 nan 8.360 nan 0.000 0.393 166 L N 4.455 125.891 121.223 0.355 0.000 2.317 166 L HA 0.469 4.820 4.340 0.019 0.000 0.281 166 L C -0.777 176.180 176.870 0.145 0.000 1.024 166 L CA -0.326 54.628 54.840 0.191 0.000 0.810 166 L CB 1.200 43.219 42.059 -0.066 0.000 1.240 166 L HN 0.498 nan 8.230 nan 0.000 0.427 167 R N 2.618 123.034 120.500 -0.140 0.000 2.534 167 R HA 0.554 4.906 4.340 0.019 0.000 0.301 167 R C -1.286 174.842 176.300 -0.287 0.000 0.961 167 R CA -0.482 55.427 56.100 -0.318 0.000 0.871 167 R CB 1.690 31.430 30.300 -0.933 0.000 1.170 167 R HN 0.693 nan 8.270 nan 0.000 0.446 168 T N 3.376 117.825 114.554 -0.175 0.000 2.758 168 T HA 0.266 4.627 4.350 0.019 0.000 0.285 168 T C -0.946 173.574 174.700 -0.301 0.000 0.981 168 T CA -0.577 61.367 62.100 -0.261 0.000 0.965 168 T CB 0.923 69.602 68.868 -0.315 0.000 0.927 168 T HN 0.422 nan 8.240 nan 0.000 0.448 169 D N 3.243 123.452 120.400 -0.319 0.000 2.192 169 D HA 0.578 5.229 4.640 0.019 0.000 0.246 169 D C -0.422 175.670 176.300 -0.346 0.000 1.042 169 D CA -0.321 53.519 54.000 -0.267 0.000 0.847 169 D CB 2.094 42.760 40.800 -0.223 0.000 1.186 169 D HN 0.339 nan 8.370 nan 0.000 0.461 170 L N 0.929 121.930 121.223 -0.370 0.000 2.422 170 L HA 0.597 4.948 4.340 0.019 0.000 0.264 170 L C -0.843 175.812 176.870 -0.357 0.000 0.984 170 L CA -1.035 53.487 54.840 -0.531 0.000 0.819 170 L CB 2.570 43.990 42.059 -1.064 0.000 1.330 170 L HN -0.017 nan 8.230 nan 0.000 0.410 171 V N 0.557 120.302 119.914 -0.282 0.000 2.686 171 V HA 0.327 4.458 4.120 0.019 0.000 0.306 171 V C -0.932 175.133 176.094 -0.048 0.000 1.065 171 V CA -0.734 61.380 62.300 -0.310 0.000 0.894 171 V CB 2.166 33.641 31.823 -0.581 0.000 1.004 171 V HN 0.882 nan 8.190 nan 0.000 0.424 172 D N 2.445 122.851 120.400 0.010 0.000 2.451 172 D HA 0.277 4.929 4.640 0.019 0.000 0.259 172 D C 0.270 176.563 176.300 -0.012 0.000 1.201 172 D CA -0.695 53.371 54.000 0.110 0.000 1.028 172 D CB 0.613 41.445 40.800 0.055 0.000 1.095 172 D HN 0.297 nan 8.370 nan 0.000 0.539 173 F N -0.831 119.209 119.950 0.150 0.000 2.716 173 F HA 0.150 4.685 4.527 0.012 0.000 0.301 173 F C 1.295 177.133 175.800 0.062 0.000 1.210 173 F CA 0.207 58.258 58.000 0.085 0.000 1.422 173 F CB -0.115 38.929 39.000 0.074 0.000 1.073 173 F HN 0.325 nan 8.300 nan 0.000 0.525 174 E N -0.895 119.396 120.200 0.152 0.000 2.601 174 E HA 0.031 4.393 4.350 0.019 0.000 0.219 174 E C -0.298 176.331 176.600 0.048 0.000 0.964 174 E CA 0.108 56.566 56.400 0.098 0.000 1.050 174 E CB 0.417 30.165 29.700 0.080 0.000 1.068 174 E HN 0.149 nan 8.360 nan 0.000 0.496 175 D N 1.125 121.519 120.400 -0.010 0.000 3.099 175 D HA -0.117 4.535 4.640 0.019 0.000 0.213 175 D C -0.555 175.736 176.300 -0.015 0.000 1.121 175 D CA 0.544 54.509 54.000 -0.059 0.000 0.951 175 D CB -1.446 39.381 40.800 0.045 0.000 1.102 175 D HN 0.201 nan 8.370 nan 0.000 0.423 176 N N 0.743 119.438 118.700 -0.009 0.000 2.497 176 N HA 0.162 4.913 4.740 0.019 0.000 0.271 176 N C -0.119 175.398 175.510 0.012 0.000 1.142 176 N CA 0.246 53.336 53.050 0.067 0.000 0.965 176 N CB 0.259 38.769 38.487 0.039 0.000 1.077 176 N HN 0.100 nan 8.380 nan 0.000 0.462 177 Y N 0.833 121.134 120.300 0.003 0.000 2.323 177 Y HA 0.289 4.850 4.550 0.019 0.000 0.331 177 Y C 0.743 176.651 175.900 0.012 0.000 1.092 177 Y CA -0.381 57.711 58.100 -0.013 0.000 1.150 177 Y CB 1.156 39.593 38.460 -0.038 0.000 1.200 177 Y HN 0.230 nan 8.280 nan 0.000 0.472 178 Q N 3.512 123.368 119.800 0.094 0.000 2.397 178 Q HA 0.629 4.980 4.340 0.019 0.000 0.275 178 Q C -1.485 174.528 176.000 0.022 0.000 1.090 178 Q CA -1.014 54.818 55.803 0.048 0.000 0.809 178 Q CB 3.146 31.853 28.738 -0.050 0.000 1.362 178 Q HN 0.631 nan 8.270 nan 0.000 0.431 179 F N -0.879 118.958 119.950 -0.188 0.000 2.643 179 F HA 0.934 5.472 4.527 0.018 0.000 0.314 179 F C -1.887 173.791 175.800 -0.203 0.000 1.096 179 F CA -1.150 56.700 58.000 -0.251 0.000 0.953 179 F CB 1.264 40.142 39.000 -0.204 0.000 1.345 179 F HN 0.559 nan 8.300 nan 0.000 0.468 180 A N 2.271 124.897 122.820 -0.323 0.000 2.486 180 A HA 0.742 5.074 4.320 0.019 0.000 0.300 180 A C -1.681 175.829 177.584 -0.124 0.000 1.048 180 A CA -0.881 50.986 52.037 -0.283 0.000 0.696 180 A CB 1.857 20.914 19.000 0.094 0.000 1.278 180 A HN 0.960 nan 8.150 nan 0.000 0.405 181 K N 1.172 121.354 120.400 -0.362 0.000 2.378 181 K HA 0.685 5.017 4.320 0.019 0.000 0.252 181 K C -2.137 174.208 176.600 -0.424 0.000 0.931 181 K CA -0.409 55.771 56.287 -0.177 0.000 0.794 181 K CB 1.375 33.864 32.500 -0.019 0.000 1.181 181 K HN 0.656 nan 8.250 nan 0.000 0.425 182 Y N 2.051 122.390 120.300 0.066 0.000 2.391 182 Y HA 0.263 4.824 4.550 0.018 0.000 0.341 182 Y C 0.917 176.891 175.900 0.124 0.000 0.965 182 Y CA -0.958 57.207 58.100 0.109 0.000 1.067 182 Y CB 1.891 40.465 38.460 0.190 0.000 1.199 182 Y HN 0.678 nan 8.280 nan 0.000 0.450 183 R N 1.723 122.354 120.500 0.218 0.000 2.113 183 R HA -0.155 4.196 4.340 0.019 0.000 0.244 183 R C 0.146 176.555 176.300 0.182 0.000 1.142 183 R CA 1.980 58.175 56.100 0.157 0.000 0.953 183 R CB -0.108 30.264 30.300 0.121 0.000 0.860 183 R HN 0.669 nan 8.270 nan 0.000 0.438 184 S N -2.916 112.918 115.700 0.223 0.000 2.638 184 S HA 0.586 5.067 4.470 0.019 0.000 0.274 184 S C -1.271 173.499 174.600 0.283 0.000 1.157 184 S CA -0.842 57.483 58.200 0.209 0.000 0.826 184 S CB 1.491 64.764 63.200 0.123 0.000 1.139 184 S HN 0.200 nan 8.310 nan 0.000 0.474 185 F N 0.664 120.642 119.950 0.047 0.000 2.639 185 F HA 0.727 5.266 4.527 0.020 0.000 0.326 185 F C -1.274 174.502 175.800 -0.039 0.000 1.150 185 F CA -0.262 57.733 58.000 -0.009 0.000 1.057 185 F CB 1.360 40.382 39.000 0.036 0.000 1.300 185 F HN 0.945 nan 8.300 nan 0.000 0.486 186 K N 5.027 124.977 120.400 -0.750 0.000 2.523 186 K HA 0.743 5.074 4.320 0.019 0.000 0.257 186 K C -1.867 174.331 176.600 -0.670 0.000 0.932 186 K CA -0.965 54.991 56.287 -0.552 0.000 0.812 186 K CB 2.433 34.799 32.500 -0.223 0.000 1.326 186 K HN 0.579 nan 8.250 nan 0.000 0.433 187 V N 0.967 120.633 119.914 -0.413 0.000 2.540 187 V HA 0.875 5.006 4.120 0.019 0.000 0.302 187 V C -0.141 175.973 176.094 0.034 0.000 1.035 187 V CA -0.531 61.651 62.300 -0.195 0.000 0.873 187 V CB 1.157 32.915 31.823 -0.109 0.000 0.992 187 V HN 0.913 nan 8.190 nan 0.000 0.428 188 A N 4.309 127.123 122.820 -0.011 0.000 2.325 188 A HA 0.566 4.897 4.320 0.019 0.000 0.260 188 A C 0.326 177.673 177.584 -0.395 0.000 1.133 188 A CA 0.365 52.322 52.037 -0.133 0.000 0.801 188 A CB -0.099 18.842 19.000 -0.098 0.000 1.092 188 A HN 1.248 nan 8.150 nan 0.000 0.504 189 D N -1.308 118.679 120.400 -0.689 0.000 2.433 189 D HA 0.147 4.799 4.640 0.019 0.000 0.255 189 D C 0.865 176.807 176.300 -0.597 0.000 1.226 189 D CA 0.118 53.703 54.000 -0.692 0.000 1.015 189 D CB 0.190 40.672 40.800 -0.531 0.000 1.091 189 D HN 0.673 nan 8.370 nan 0.000 0.527 190 E N -0.504 119.328 120.200 -0.613 0.000 2.118 190 E HA -0.273 4.088 4.350 0.019 0.000 0.195 190 E C 1.981 178.407 176.600 -0.290 0.000 0.992 190 E CA 1.310 57.271 56.400 -0.733 0.000 0.804 190 E CB -0.354 29.232 29.700 -0.190 0.000 0.741 190 E HN 0.522 nan 8.360 nan 0.000 0.458 191 A N 1.045 123.760 122.820 -0.176 0.000 1.917 191 A HA -0.227 4.105 4.320 0.019 0.000 0.219 191 A C 1.601 179.130 177.584 -0.092 0.000 1.182 191 A CA 1.817 53.797 52.037 -0.096 0.000 0.633 191 A CB -0.436 18.522 19.000 -0.070 0.000 0.819 191 A HN 0.354 nan 8.150 nan 0.000 0.448 192 E N -0.016 120.108 120.200 -0.127 0.000 2.349 192 E HA 0.118 4.480 4.350 0.019 0.000 0.201 192 E C -0.550 176.038 176.600 -0.019 0.000 1.087 192 E CA -0.347 56.013 56.400 -0.066 0.000 1.128 192 E CB 0.069 29.729 29.700 -0.066 0.000 1.188 192 E HN 0.367 nan 8.360 nan 0.000 0.445 193 K N 0.054 120.448 120.400 -0.010 0.000 3.012 193 K HA -0.255 4.076 4.320 0.019 0.000 0.259 193 K C -0.835 175.979 176.600 0.357 0.000 0.989 193 K CA 0.679 57.103 56.287 0.228 0.000 0.728 193 K CB -2.270 30.377 32.500 0.245 0.000 1.260 193 K HN 0.501 nan 8.250 nan 0.000 0.480 194 Y N -1.643 118.802 120.300 0.242 0.000 3.225 194 Y HA -0.297 4.265 4.550 0.020 0.000 0.211 194 Y C 0.966 177.014 175.900 0.248 0.000 1.223 194 Y CA 0.716 58.910 58.100 0.156 0.000 1.284 194 Y CB -2.097 36.403 38.460 0.066 0.000 1.367 194 Y HN 0.422 nan 8.280 nan 0.000 0.566 195 N N 0.839 119.686 118.700 0.246 0.000 2.294 195 N HA -0.011 4.740 4.740 0.019 0.000 0.248 195 N C 0.052 175.568 175.510 0.010 0.000 1.242 195 N CA 0.159 53.316 53.050 0.177 0.000 0.848 195 N CB 0.420 38.950 38.487 0.071 0.000 1.084 195 N HN 0.454 nan 8.380 nan 0.000 0.457 196 L N 3.801 124.936 121.223 -0.146 0.000 2.265 196 L HA 0.250 4.601 4.340 0.019 0.000 0.288 196 L C -0.787 175.881 176.870 -0.337 0.000 1.058 196 L CA -0.642 53.887 54.840 -0.519 0.000 0.809 196 L CB 1.124 42.638 42.059 -0.908 0.000 1.179 196 L HN 0.239 nan 8.230 nan 0.000 0.429 197 V N 6.349 126.036 119.914 -0.378 0.000 2.304 197 V HA 0.328 4.460 4.120 0.019 0.000 0.278 197 V C -0.160 175.789 176.094 -0.241 0.000 1.018 197 V CA -0.550 61.606 62.300 -0.240 0.000 0.814 197 V CB 1.487 33.208 31.823 -0.171 0.000 1.021 197 V HN 0.506 nan 8.190 nan 0.000 0.440 198 L N 4.282 125.420 121.223 -0.141 0.000 2.334 198 L HA 0.975 5.327 4.340 0.019 0.000 0.273 198 L C 0.664 177.567 176.870 0.055 0.000 1.013 198 L CA 0.384 55.197 54.840 -0.044 0.000 0.816 198 L CB 1.887 43.896 42.059 -0.084 0.000 1.278 198 L HN 0.623 nan 8.230 nan 0.000 0.431 199 G N 1.787 110.676 108.800 0.149 0.000 2.531 199 G HA2 0.629 4.600 3.960 0.019 0.000 0.281 199 G HA3 0.629 4.600 3.960 0.019 0.000 0.281 199 G C -0.822 174.239 174.900 0.269 0.000 1.382 199 G CA -0.327 44.879 45.100 0.176 0.000 1.045 199 G HN 0.962 nan 8.290 nan 0.000 0.533 200 A N -0.923 122.035 122.820 0.230 0.000 2.425 200 A HA 0.459 4.790 4.320 0.019 0.000 0.242 200 A C -0.307 177.463 177.584 0.311 0.000 1.077 200 A CA -0.438 51.751 52.037 0.253 0.000 0.781 200 A CB 0.039 19.133 19.000 0.156 0.000 1.020 200 A HN 0.792 nan 8.150 nan 0.000 0.494 201 F N 3.486 123.522 119.950 0.144 0.000 2.494 201 F HA 0.290 4.828 4.527 0.018 0.000 0.369 201 F C 1.292 177.019 175.800 -0.121 0.000 1.098 201 F CA 0.300 58.213 58.000 -0.145 0.000 1.154 201 F CB 0.788 39.740 39.000 -0.080 0.000 1.103 201 F HN 0.436 nan 8.300 nan 0.000 0.549 202 V N 2.825 122.349 119.914 -0.650 0.000 2.535 202 V HA -0.007 4.124 4.120 0.019 0.000 0.246 202 V C 0.988 176.669 176.094 -0.689 0.000 1.045 202 V CA 2.130 64.147 62.300 -0.471 0.000 1.058 202 V CB -0.405 31.280 31.823 -0.229 0.000 0.689 202 V HN 0.938 nan 8.190 nan 0.000 0.461 203 E N -0.495 118.945 120.200 -1.268 0.000 1.898 203 E HA 0.186 4.547 4.350 0.019 0.000 0.203 203 E C 1.333 177.550 176.600 -0.638 0.000 1.004 203 E CA 0.243 56.201 56.400 -0.736 0.000 1.292 203 E CB -0.708 28.839 29.700 -0.254 0.000 3.886 203 E HN 0.578 nan 8.360 nan 0.000 0.918 204 G N 1.724 109.943 108.800 -0.968 0.000 2.760 204 G HA2 0.060 4.031 3.960 0.019 0.000 0.236 204 G HA3 0.060 4.031 3.960 0.019 0.000 0.236 204 G C 0.787 175.334 174.900 -0.588 0.000 1.243 204 G CA 0.414 44.645 45.100 -1.450 0.000 0.850 204 G HN 0.345 nan 8.290 nan 0.000 0.595 205 S N -0.528 114.788 115.700 -0.641 0.000 2.593 205 S HA 0.288 4.770 4.470 0.019 0.000 0.217 205 S C 1.916 176.469 174.600 -0.080 0.000 0.966 205 S CA 0.731 58.835 58.200 -0.159 0.000 0.914 205 S CB 0.498 63.694 63.200 -0.007 0.000 0.776 205 S HN 0.991 nan 8.310 nan 0.000 0.523 206 A N 1.205 123.940 122.820 -0.141 0.000 2.178 206 A HA 0.596 4.928 4.320 0.019 0.000 0.211 206 A C 1.420 179.144 177.584 0.233 0.000 1.157 206 A CA 0.387 52.388 52.037 -0.059 0.000 0.780 206 A CB -0.967 17.741 19.000 -0.487 0.000 0.828 206 A HN 1.512 nan 8.150 nan 0.000 0.476 207 G N -0.563 108.340 108.800 0.171 0.000 2.795 207 G HA2 -0.058 3.913 3.960 0.019 0.000 0.664 207 G HA3 -0.058 3.913 3.960 0.019 0.000 0.664 207 G C -0.802 174.165 174.900 0.111 0.000 1.381 207 G CA -0.074 45.070 45.100 0.074 0.000 0.853 207 G HN 0.463 nan 8.290 nan 0.000 0.545 208 D N -0.127 120.020 120.400 -0.422 0.000 2.428 208 D HA 0.564 5.216 4.640 0.019 0.000 0.221 208 D C 0.694 176.917 176.300 -0.128 0.000 1.123 208 D CA 0.062 53.891 54.000 -0.285 0.000 0.869 208 D CB 0.273 40.626 40.800 -0.746 0.000 1.032 208 D HN 0.391 nan 8.370 nan 0.000 0.506 209 S N 3.529 119.056 115.700 -0.288 0.000 2.525 209 S HA 0.178 4.659 4.470 0.019 0.000 0.242 209 S C 0.603 174.881 174.600 -0.537 0.000 1.164 209 S CA -0.431 57.313 58.200 -0.759 0.000 1.154 209 S CB 0.438 62.659 63.200 -1.632 0.000 0.875 209 S HN 0.487 nan 8.310 nan 0.000 0.482 210 L N 0.060 121.284 121.223 0.002 0.000 2.815 210 L HA 0.291 4.642 4.340 0.019 0.000 0.241 210 L C 2.017 179.017 176.870 0.216 0.000 1.047 210 L CA 1.130 56.066 54.840 0.160 0.000 0.939 210 L CB -0.651 41.440 42.059 0.052 0.000 1.490 210 L HN 0.182 nan 8.230 nan 0.000 0.510 211 T N 0.234 114.924 114.554 0.226 0.000 2.653 211 T HA -0.302 4.059 4.350 0.019 0.000 0.268 211 T C 1.659 176.475 174.700 0.193 0.000 1.035 211 T CA 2.522 64.743 62.100 0.202 0.000 1.154 211 T CB -0.590 68.420 68.868 0.238 0.000 0.862 211 T HN 0.415 nan 8.240 nan 0.000 0.441 212 F N 1.265 121.242 119.950 0.044 0.000 2.176 212 F HA -0.288 4.251 4.527 0.020 0.000 0.301 212 F C 2.191 177.947 175.800 -0.074 0.000 1.071 212 F CA 1.746 59.725 58.000 -0.034 0.000 1.289 212 F CB -0.215 38.734 39.000 -0.084 0.000 1.028 212 F HN 0.388 nan 8.300 nan 0.000 0.494 213 H N -0.662 118.581 119.070 0.288 0.000 2.539 213 H HA 0.083 4.650 4.556 0.019 0.000 0.269 213 H C 0.268 175.606 175.328 0.018 0.000 0.980 213 H CA 0.168 56.342 56.048 0.210 0.000 1.152 213 H CB -0.546 29.426 29.762 0.349 0.000 1.407 213 H HN 0.257 nan 8.280 nan 0.000 0.564 214 N N 1.841 120.572 118.700 0.053 0.000 2.412 214 N HA -0.151 4.600 4.740 0.019 0.000 0.254 214 N C 0.439 175.926 175.510 -0.038 0.000 1.232 214 N CA 0.393 53.421 53.050 -0.037 0.000 0.880 214 N CB 0.245 38.718 38.487 -0.023 0.000 1.076 214 N HN 0.055 nan 8.380 nan 0.000 0.458 215 N N 0.286 118.953 118.700 -0.055 0.000 2.776 215 N HA -0.185 4.566 4.740 0.019 0.000 0.249 215 N C -1.578 173.950 175.510 0.031 0.000 1.111 215 N CA 0.638 53.675 53.050 -0.021 0.000 0.711 215 N CB -0.770 37.704 38.487 -0.023 0.000 1.065 215 N HN 0.600 nan 8.380 nan 0.000 0.556 216 Q N -0.390 119.462 119.800 0.087 0.000 2.301 216 Q HA 0.508 4.860 4.340 0.019 0.000 0.267 216 Q C -0.025 176.165 176.000 0.318 0.000 1.035 216 Q CA -0.442 55.477 55.803 0.194 0.000 0.856 216 Q CB 1.728 30.625 28.738 0.266 0.000 1.337 216 Q HN 0.228 nan 8.270 nan 0.000 0.450 217 S N 0.640 116.530 115.700 0.318 0.000 2.608 217 S HA 0.339 4.820 4.470 0.019 0.000 0.261 217 S C -0.386 174.538 174.600 0.540 0.000 1.314 217 S CA -0.350 58.094 58.200 0.406 0.000 0.992 217 S CB 0.249 63.622 63.200 0.288 0.000 0.935 217 S HN 0.402 nan 8.310 nan 0.000 0.564 218 F N 1.525 121.715 119.950 0.401 0.000 2.394 218 F HA 0.445 4.983 4.527 0.018 0.000 0.340 218 F C 0.275 176.281 175.800 0.343 0.000 1.105 218 F CA -0.156 57.926 58.000 0.137 0.000 1.124 218 F CB 0.857 39.862 39.000 0.007 0.000 1.145 218 F HN 0.337 nan 8.300 nan 0.000 0.505 219 S N 2.696 118.254 115.700 -0.237 0.000 2.500 219 S HA 0.629 5.110 4.470 0.019 0.000 0.301 219 S C -0.385 174.153 174.600 -0.103 0.000 1.092 219 S CA -0.676 57.559 58.200 0.058 0.000 1.030 219 S CB 1.673 64.994 63.200 0.201 0.000 1.031 219 S HN 0.798 nan 8.310 nan 0.000 0.483 220 T N -0.842 113.786 114.554 0.124 0.000 2.883 220 T HA 0.459 4.821 4.350 0.019 0.000 0.284 220 T C 1.202 175.942 174.700 0.067 0.000 1.041 220 T CA -0.994 61.140 62.100 0.057 0.000 1.007 220 T CB 1.012 69.973 68.868 0.154 0.000 1.220 220 T HN 0.548 nan 8.240 nan 0.000 0.552 221 K N 0.634 121.037 120.400 0.005 0.000 2.032 221 K HA -0.175 4.157 4.320 0.019 0.000 0.209 221 K C 1.253 177.854 176.600 0.001 0.000 1.048 221 K CA 2.129 58.407 56.287 -0.015 0.000 0.927 221 K CB -0.740 31.674 32.500 -0.144 0.000 0.712 221 K HN 0.724 nan 8.250 nan 0.000 0.441 222 D N 0.200 120.608 120.400 0.012 0.000 2.363 222 D HA -0.123 4.529 4.640 0.019 0.000 0.220 222 D C 0.257 176.560 176.300 0.004 0.000 0.994 222 D CA 0.536 54.545 54.000 0.014 0.000 0.890 222 D CB 0.050 40.868 40.800 0.031 0.000 0.906 222 D HN 0.381 nan 8.370 nan 0.000 0.530 223 Q N 0.806 120.622 119.800 0.025 0.000 3.021 223 Q HA 0.099 4.450 4.340 0.019 0.000 0.234 223 Q C -1.557 174.429 176.000 -0.023 0.000 0.930 223 Q CA -0.552 55.212 55.803 -0.065 0.000 0.714 223 Q CB 0.839 29.417 28.738 -0.266 0.000 1.325 223 Q HN -0.051 nan 8.270 nan 0.000 0.473 224 D N 1.845 122.234 120.400 -0.019 0.000 2.343 224 D HA 0.079 4.730 4.640 0.019 0.000 0.255 224 D C -0.195 176.114 176.300 0.015 0.000 1.187 224 D CA 0.311 54.320 54.000 0.015 0.000 0.875 224 D CB 0.779 41.583 40.800 0.008 0.000 1.136 224 D HN 0.446 nan 8.370 nan 0.000 0.469 225 N N 2.828 121.569 118.700 0.068 0.000 2.241 225 N HA 0.063 4.815 4.740 0.019 0.000 0.238 225 N C -0.602 174.983 175.510 0.125 0.000 1.244 225 N CA -0.349 52.749 53.050 0.080 0.000 0.880 225 N CB 0.527 39.077 38.487 0.104 0.000 1.179 225 N HN 0.536 nan 8.380 nan 0.000 0.513 226 D N -0.500 119.981 120.400 0.134 0.000 2.478 226 D HA 0.166 4.817 4.640 0.019 0.000 0.269 226 D C 0.727 177.100 176.300 0.121 0.000 1.232 226 D CA -0.422 53.681 54.000 0.172 0.000 1.059 226 D CB 0.857 41.782 40.800 0.209 0.000 1.104 226 D HN -0.092 nan 8.370 nan 0.000 0.566 227 L N -0.528 120.772 121.223 0.128 0.000 2.984 227 L HA 0.283 4.635 4.340 0.019 0.000 0.246 227 L C 0.390 177.311 176.870 0.085 0.000 1.268 227 L CA -0.391 54.501 54.840 0.087 0.000 1.054 227 L CB -0.842 41.258 42.059 0.068 0.000 1.393 227 L HN 0.395 nan 8.230 nan 0.000 0.532 228 N N 0.038 118.793 118.700 0.091 0.000 2.314 228 N HA 0.143 4.895 4.740 0.019 0.000 0.304 228 N C 0.999 176.540 175.510 0.052 0.000 1.073 228 N CA -0.061 53.037 53.050 0.080 0.000 0.822 228 N CB 2.140 40.690 38.487 0.104 0.000 1.280 228 N HN 0.040 nan 8.380 nan 0.000 0.489 229 T N -0.247 114.331 114.554 0.039 0.000 2.849 229 T HA 0.019 4.381 4.350 0.019 0.000 0.270 229 T C 1.162 175.871 174.700 0.015 0.000 1.066 229 T CA 0.846 62.961 62.100 0.023 0.000 1.130 229 T CB -0.219 68.659 68.868 0.017 0.000 0.864 229 T HN 0.525 nan 8.240 nan 0.000 0.481 230 G N 0.577 109.387 108.800 0.016 0.000 2.702 230 G HA2 0.469 4.440 3.960 0.019 0.000 0.254 230 G HA3 0.469 4.440 3.960 0.019 0.000 0.254 230 G C -0.884 174.016 174.900 0.000 0.000 1.380 230 G CA -1.126 43.974 45.100 -0.000 0.000 1.042 230 G HN 0.404 nan 8.290 nan 0.000 0.557 231 N N -0.931 117.755 118.700 -0.023 0.000 2.589 231 N HA 0.211 4.963 4.740 0.019 0.000 0.232 231 N C 1.120 176.582 175.510 -0.081 0.000 1.015 231 N CA -0.724 52.305 53.050 -0.034 0.000 0.931 231 N CB 0.520 38.992 38.487 -0.024 0.000 1.150 231 N HN 0.323 nan 8.380 nan 0.000 0.512 232 c N 2.227 120.766 118.600 -0.102 0.000 2.413 232 c HA -0.133 4.448 4.570 0.019 0.000 0.277 232 c C 2.702 176.548 174.090 -0.407 0.000 1.265 232 c CA 0.992 57.216 56.329 -0.175 0.000 1.752 232 c CB -1.346 40.997 42.510 -0.278 0.000 1.998 232 c HN 0.898 nan 8.230 nan 0.000 0.489 233 A N 0.594 123.146 122.820 -0.447 0.000 1.908 233 A HA -0.114 4.218 4.320 0.019 0.000 0.218 233 A C 2.265 179.893 177.584 0.073 0.000 1.181 233 A CA 2.323 54.257 52.037 -0.173 0.000 0.627 233 A CB -0.669 18.350 19.000 0.031 0.000 0.818 233 A HN 0.404 nan 8.150 nan 0.000 0.445 234 V N -0.440 119.495 119.914 0.036 0.000 2.453 234 V HA -0.213 3.919 4.120 0.019 0.000 0.247 234 V C 2.486 178.491 176.094 -0.148 0.000 1.048 234 V CA 1.891 64.221 62.300 0.051 0.000 1.049 234 V CB -0.675 31.169 31.823 0.035 0.000 0.672 234 V HN 0.551 nan 8.190 nan 0.000 0.457 235 M N -1.317 118.123 119.600 -0.267 0.000 2.492 235 M HA 0.067 4.558 4.480 0.019 0.000 0.262 235 M C 0.796 176.522 176.300 -0.956 0.000 1.090 235 M CA 1.665 56.603 55.300 -0.603 0.000 1.110 235 M CB 0.101 32.276 32.600 -0.708 0.000 1.407 235 M HN 0.370 nan 8.290 nan 0.000 0.470 236 F N -0.979 118.909 119.950 -0.104 0.000 2.859 236 F HA 0.223 4.761 4.527 0.018 0.000 0.324 236 F C 0.021 175.777 175.800 -0.075 0.000 1.158 236 F CA -0.784 57.183 58.000 -0.055 0.000 1.147 236 F CB -0.057 38.992 39.000 0.082 0.000 1.137 236 F HN -0.039 nan 8.300 nan 0.000 0.516 237 Q N 0.941 120.692 119.800 -0.082 0.000 2.426 237 Q HA -0.085 4.266 4.340 0.019 0.000 0.359 237 Q C 0.403 176.453 176.000 0.083 0.000 1.381 237 Q CA 1.113 56.739 55.803 -0.296 0.000 1.060 237 Q CB -1.473 26.926 28.738 -0.565 0.000 1.253 237 Q HN 0.639 nan 8.270 nan 0.000 0.363 238 G N -1.395 107.599 108.800 0.323 0.000 2.782 238 G HA2 0.899 4.871 3.960 0.019 0.000 0.304 238 G HA3 0.899 4.871 3.960 0.019 0.000 0.304 238 G C -1.711 173.399 174.900 0.350 0.000 1.315 238 G CA -0.326 44.985 45.100 0.351 0.000 0.791 238 G HN 0.662 nan 8.290 nan 0.000 0.519 239 A N -0.784 122.100 122.820 0.106 0.000 2.408 239 A HA 0.784 5.115 4.320 0.019 0.000 0.295 239 A C -1.408 175.790 177.584 -0.644 0.000 1.040 239 A CA -0.406 51.404 52.037 -0.378 0.000 0.707 239 A CB 0.965 19.359 19.000 -1.010 0.000 1.235 239 A HN 0.989 nan 8.150 nan 0.000 0.418 240 W N 2.253 122.637 121.300 -1.526 0.000 2.926 240 W HA 0.322 4.994 4.660 0.021 0.000 0.361 240 W C -1.224 174.592 176.519 -1.172 0.000 1.195 240 W CA -0.780 55.677 57.345 -1.481 0.000 1.177 240 W CB 0.916 29.461 29.460 -1.526 0.000 1.453 240 W HN 0.740 nan 8.180 nan 0.000 0.571 241 W N 3.699 124.700 121.300 -0.498 0.000 1.395 241 W HA 0.164 4.835 4.660 0.019 0.000 0.451 241 W C -0.665 176.004 176.519 0.251 0.000 0.619 241 W CA -0.339 56.969 57.345 -0.062 0.000 2.212 241 W CB -1.210 28.210 29.460 -0.066 0.000 1.537 241 W HN 0.069 nan 8.180 nan 0.000 0.275 242 Y N 1.602 122.155 120.300 0.423 0.000 2.620 242 Y HA -0.100 4.461 4.550 0.018 0.000 0.330 242 Y C 1.516 177.654 175.900 0.397 0.000 1.186 242 Y CA 0.918 59.321 58.100 0.505 0.000 1.467 242 Y CB 1.046 39.700 38.460 0.324 0.000 1.262 242 Y HN 0.100 nan 8.280 nan 0.000 0.550 243 K N 1.492 122.230 120.400 0.563 0.000 2.409 243 K HA 0.101 4.432 4.320 0.019 0.000 0.237 243 K C 0.198 176.964 176.600 0.276 0.000 1.083 243 K CA 0.167 56.633 56.287 0.297 0.000 0.914 243 K CB 0.226 32.766 32.500 0.066 0.000 1.300 243 K HN 0.427 nan 8.250 nan 0.000 0.454 244 N N -0.175 118.705 118.700 0.300 0.000 2.605 244 N HA 0.134 4.885 4.740 0.019 0.000 0.265 244 N C -0.670 174.976 175.510 0.227 0.000 1.625 244 N CA -0.094 53.094 53.050 0.230 0.000 0.862 244 N CB -0.109 38.469 38.487 0.152 0.000 1.415 244 N HN 0.176 nan 8.380 nan 0.000 0.513 245 c N -0.613 118.095 118.600 0.181 0.000 2.374 245 c HA 0.420 5.002 4.570 0.019 0.000 0.412 245 c C 0.140 174.537 174.090 0.510 0.000 1.421 245 c CA 0.490 56.993 56.329 0.290 0.000 2.484 245 c CB -0.558 42.055 42.510 0.171 0.000 2.598 245 c HN 0.774 nan 8.230 nan 0.000 0.584 246 H N -1.502 117.676 119.070 0.180 0.000 3.042 246 H HA 0.453 5.021 4.556 0.019 0.000 0.346 246 H C -0.142 175.117 175.328 -0.116 0.000 1.294 246 H CA 0.225 56.434 56.048 0.269 0.000 1.141 246 H CB 0.479 30.452 29.762 0.352 0.000 1.872 246 H HN -0.016 nan 8.280 nan 0.000 0.541 247 T N -0.998 113.609 114.554 0.089 0.000 3.040 247 T HA 0.317 4.678 4.350 0.019 0.000 0.266 247 T C 0.083 174.743 174.700 -0.066 0.000 1.005 247 T CA 0.301 62.327 62.100 -0.122 0.000 0.906 247 T CB -0.377 68.142 68.868 -0.580 0.000 1.082 247 T HN 0.891 nan 8.240 nan 0.000 0.531 248 S N 0.731 116.466 115.700 0.059 0.000 2.549 248 S HA 0.715 5.197 4.470 0.019 0.000 0.280 248 S C -0.900 173.135 174.600 -0.940 0.000 1.109 248 S CA -0.782 57.222 58.200 -0.326 0.000 0.905 248 S CB 1.961 64.994 63.200 -0.279 0.000 1.081 248 S HN 0.080 nan 8.310 nan 0.000 0.477 249 N N 1.048 119.120 118.700 -1.047 0.000 2.577 249 N HA 0.258 5.010 4.740 0.019 0.000 0.285 249 N C -0.027 174.912 175.510 -0.952 0.000 1.658 249 N CA -0.178 52.063 53.050 -1.348 0.000 0.865 249 N CB -0.011 37.778 38.487 -1.164 0.000 1.419 249 N HN 0.481 nan 8.380 nan 0.000 0.495 250 L N 0.167 120.719 121.223 -1.119 0.000 2.353 250 L HA 0.089 4.440 4.340 0.019 0.000 0.220 250 L C 1.084 177.774 176.870 -0.299 0.000 1.133 250 L CA 1.134 55.695 54.840 -0.464 0.000 0.798 250 L CB -0.385 41.590 42.059 -0.139 0.000 0.922 250 L HN 0.334 nan 8.230 nan 0.000 0.445 251 N N -0.408 118.105 118.700 -0.313 0.000 2.313 251 N HA 0.102 4.854 4.740 0.019 0.000 0.207 251 N C 0.928 176.455 175.510 0.028 0.000 1.141 251 N CA 0.408 53.463 53.050 0.007 0.000 0.830 251 N CB 0.133 38.805 38.487 0.309 0.000 1.008 251 N HN 0.253 nan 8.380 nan 0.000 0.481 252 G N 0.018 108.747 108.800 -0.117 0.000 2.570 252 G HA2 0.152 4.123 3.960 0.019 0.000 0.276 252 G HA3 0.152 4.123 3.960 0.019 0.000 0.276 252 G C 0.241 175.138 174.900 -0.004 0.000 1.346 252 G CA -0.504 44.567 45.100 -0.048 0.000 1.034 252 G HN 0.118 nan 8.290 nan 0.000 0.512 253 R N -1.108 119.375 120.500 -0.028 0.000 2.543 253 R HA 0.037 4.388 4.340 0.019 0.000 0.277 253 R C -0.843 175.453 176.300 -0.007 0.000 1.074 253 R CA -0.270 55.829 56.100 -0.002 0.000 1.076 253 R CB 0.742 31.003 30.300 -0.066 0.000 0.993 253 R HN 0.536 nan 8.270 nan 0.000 0.459 254 Y N 4.033 124.315 120.300 -0.029 0.000 2.530 254 Y HA 0.011 4.570 4.550 0.015 0.000 0.340 254 Y C 0.895 176.777 175.900 -0.030 0.000 1.247 254 Y CA 0.212 58.307 58.100 -0.009 0.000 1.727 254 Y CB -0.155 38.324 38.460 0.032 0.000 1.613 254 Y HN 0.513 nan 8.280 nan 0.000 0.464 255 L N 3.819 124.950 121.223 -0.154 0.000 2.592 255 L HA 0.141 4.492 4.340 0.019 0.000 0.227 255 L C 0.418 177.180 176.870 -0.179 0.000 1.127 255 L CA 0.061 54.800 54.840 -0.169 0.000 0.884 255 L CB -0.219 41.619 42.059 -0.369 0.000 1.065 255 L HN 0.519 nan 8.230 nan 0.000 0.457 256 R N 0.844 121.200 120.500 -0.240 0.000 2.873 256 R HA -0.141 4.210 4.340 0.019 0.000 0.281 256 R C 0.620 176.481 176.300 -0.732 0.000 0.933 256 R CA 0.270 56.073 56.100 -0.496 0.000 0.712 256 R CB -2.274 27.800 30.300 -0.377 0.000 1.780 256 R HN 0.564 nan 8.270 nan 0.000 0.488 257 G N 0.055 108.394 108.800 -0.769 0.000 2.527 257 G HA2 -0.332 3.640 3.960 0.019 0.000 0.227 257 G HA3 -0.332 3.640 3.960 0.019 0.000 0.227 257 G C 0.009 174.376 174.900 -0.888 0.000 1.291 257 G CA -0.105 44.374 45.100 -1.035 0.000 0.904 257 G HN 1.126 nan 8.290 nan 0.000 0.577 258 T N -0.816 113.454 114.554 -0.474 0.000 2.916 258 T HA 0.537 4.898 4.350 0.019 0.000 0.303 258 T C 0.174 174.781 174.700 -0.155 0.000 1.025 258 T CA 1.043 63.017 62.100 -0.211 0.000 1.142 258 T CB 0.722 69.582 68.868 -0.014 0.000 0.947 258 T HN 1.857 nan 8.240 nan 0.000 0.544 259 H N -0.053 118.959 119.070 -0.096 0.000 2.768 259 H HA 0.677 5.244 4.556 0.017 0.000 0.371 259 H C 1.042 176.371 175.328 0.001 0.000 1.151 259 H CA -0.954 55.056 56.048 -0.063 0.000 1.165 259 H CB 1.285 31.000 29.762 -0.078 0.000 1.722 259 H HN 0.579 nan 8.280 nan 0.000 0.543 260 G N 1.061 109.928 108.800 0.112 0.000 2.403 260 G HA2 -0.128 3.844 3.960 0.019 0.000 0.216 260 G HA3 -0.128 3.844 3.960 0.019 0.000 0.216 260 G C 0.375 175.376 174.900 0.168 0.000 1.154 260 G CA 0.360 45.516 45.100 0.093 0.000 0.784 260 G HN 0.866 nan 8.290 nan 0.000 0.538 261 S N -0.049 115.784 115.700 0.222 0.000 2.552 261 S HA 0.223 4.705 4.470 0.019 0.000 0.289 261 S C -0.273 174.555 174.600 0.381 0.000 1.304 261 S CA -0.747 57.595 58.200 0.235 0.000 1.063 261 S CB 0.635 63.910 63.200 0.124 0.000 0.848 261 S HN 0.227 nan 8.310 nan 0.000 0.499 262 F N 4.030 124.073 119.950 0.155 0.000 2.438 262 F HA 0.484 5.022 4.527 0.019 0.000 0.360 262 F C 1.011 176.973 175.800 0.269 0.000 1.118 262 F CA -0.213 57.886 58.000 0.164 0.000 1.164 262 F CB -0.341 38.704 39.000 0.076 0.000 1.131 262 F HN 1.208 nan 8.300 nan 0.000 0.527 263 A N 4.297 126.963 122.820 -0.256 0.000 2.860 263 A HA -0.329 4.002 4.320 0.019 0.000 0.267 263 A C 0.897 178.577 177.584 0.160 0.000 1.421 263 A CA 1.307 53.176 52.037 -0.281 0.000 0.831 263 A CB -2.681 15.507 19.000 -1.354 0.000 1.041 263 A HN 0.961 nan 8.150 nan 0.000 0.623 264 N N -0.348 118.441 118.700 0.148 0.000 2.184 264 N HA 0.324 5.075 4.740 0.019 0.000 0.206 264 N C 0.689 176.137 175.510 -0.104 0.000 1.151 264 N CA 0.885 53.983 53.050 0.081 0.000 0.878 264 N CB -0.230 38.265 38.487 0.012 0.000 1.014 264 N HN 0.821 nan 8.380 nan 0.000 0.512 265 G N 0.483 109.174 108.800 -0.181 0.000 2.583 265 G HA2 0.532 4.503 3.960 0.019 0.000 0.280 265 G HA3 0.532 4.503 3.960 0.019 0.000 0.280 265 G C -0.265 174.585 174.900 -0.082 0.000 1.376 265 G CA -0.902 44.062 45.100 -0.227 0.000 1.043 265 G HN 0.170 nan 8.290 nan 0.000 0.538 266 I N 2.177 122.699 120.570 -0.080 0.000 2.455 266 I HA 0.060 4.241 4.170 0.019 0.000 0.303 266 I C -0.468 175.733 176.117 0.140 0.000 1.180 266 I CA -0.172 61.108 61.300 -0.033 0.000 1.469 266 I CB -0.780 37.182 38.000 -0.062 0.000 1.480 266 I HN 0.112 nan 8.210 nan 0.000 0.669 267 N N 5.642 124.394 118.700 0.087 0.000 2.361 267 N HA 0.369 5.121 4.740 0.019 0.000 0.302 267 N C -1.281 174.375 175.510 0.244 0.000 1.074 267 N CA -0.532 52.637 53.050 0.198 0.000 0.850 267 N CB 2.424 41.015 38.487 0.173 0.000 1.228 267 N HN 0.511 nan 8.380 nan 0.000 0.491 268 W N 3.513 124.896 121.300 0.138 0.000 2.591 268 W HA 0.226 4.898 4.660 0.019 0.000 0.311 268 W C 0.677 177.183 176.519 -0.021 0.000 1.003 268 W CA -0.568 56.820 57.345 0.071 0.000 1.332 268 W CB 1.117 30.659 29.460 0.137 0.000 1.272 268 W HN 0.636 nan 8.180 nan 0.000 0.412 269 K N 1.837 122.045 120.400 -0.321 0.000 2.063 269 K HA -0.181 4.151 4.320 0.019 0.000 0.208 269 K C 1.727 178.168 176.600 -0.266 0.000 1.048 269 K CA 2.287 58.281 56.287 -0.488 0.000 0.928 269 K CB -0.082 31.920 32.500 -0.830 0.000 0.713 269 K HN 0.428 nan 8.250 nan 0.000 0.442 270 S N -0.803 114.774 115.700 -0.205 0.000 2.515 270 S HA 0.009 4.491 4.470 0.019 0.000 0.231 270 S C 1.644 176.332 174.600 0.147 0.000 0.987 270 S CA 0.453 58.628 58.200 -0.043 0.000 0.936 270 S CB 0.029 63.193 63.200 -0.060 0.000 0.766 270 S HN 0.417 nan 8.310 nan 0.000 0.528 271 G N 2.245 111.268 108.800 0.372 0.000 2.535 271 G HA2 0.136 4.108 3.960 0.019 0.000 0.210 271 G HA3 0.136 4.108 3.960 0.019 0.000 0.210 271 G C 1.094 176.088 174.900 0.157 0.000 1.593 271 G CA -0.117 45.212 45.100 0.381 0.000 0.948 271 G HN 0.378 nan 8.290 nan 0.000 0.476 272 K N 0.846 121.310 120.400 0.106 0.000 2.358 272 K HA 0.327 4.659 4.320 0.019 0.000 0.197 272 K C 0.921 177.477 176.600 -0.073 0.000 1.025 272 K CA 0.651 56.853 56.287 -0.141 0.000 1.104 272 K CB 1.085 33.274 32.500 -0.518 0.000 0.855 272 K HN 0.731 nan 8.250 nan 0.000 0.531 273 G N 0.841 109.622 108.800 -0.031 0.000 2.549 273 G HA2 -0.254 3.718 3.960 0.019 0.000 0.404 273 G HA3 -0.254 3.718 3.960 0.019 0.000 0.404 273 G C -0.336 174.522 174.900 -0.071 0.000 1.292 273 G CA -0.737 44.305 45.100 -0.098 0.000 0.935 273 G HN 0.047 nan 8.290 nan 0.000 0.512 274 Y N 1.049 121.347 120.300 -0.004 0.000 2.529 274 Y HA 0.224 4.785 4.550 0.018 0.000 0.290 274 Y C 2.237 178.088 175.900 -0.082 0.000 1.177 274 Y CA 0.888 58.956 58.100 -0.053 0.000 1.305 274 Y CB 0.348 38.752 38.460 -0.092 0.000 1.047 274 Y HN 0.417 nan 8.280 nan 0.000 0.522 275 N N -1.565 117.110 118.700 -0.042 0.000 2.241 275 N HA 0.003 4.755 4.740 0.019 0.000 0.238 275 N C -1.249 173.893 175.510 -0.614 0.000 1.244 275 N CA 0.104 52.872 53.050 -0.471 0.000 0.880 275 N CB 0.700 39.080 38.487 -0.178 0.000 1.179 275 N HN 0.161 nan 8.380 nan 0.000 0.513 276 Y N 0.771 120.845 120.300 -0.376 0.000 2.391 276 Y HA 0.401 4.961 4.550 0.017 0.000 0.341 276 Y C -0.695 175.139 175.900 -0.110 0.000 0.965 276 Y CA -0.836 57.110 58.100 -0.257 0.000 1.067 276 Y CB 1.733 40.030 38.460 -0.272 0.000 1.199 276 Y HN -0.225 nan 8.280 nan 0.000 0.450 277 S N 5.969 121.426 115.700 -0.404 0.000 2.498 277 S HA 0.428 4.909 4.470 0.019 0.000 0.324 277 S C -1.137 173.344 174.600 -0.199 0.000 1.071 277 S CA -0.391 57.703 58.200 -0.178 0.000 1.113 277 S CB -0.131 62.975 63.200 -0.156 0.000 0.976 277 S HN 0.588 nan 8.310 nan 0.000 0.462 278 Y N 3.177 123.476 120.300 -0.002 0.000 2.511 278 Y HA 0.084 4.645 4.550 0.019 0.000 0.347 278 Y C 1.760 177.486 175.900 -0.290 0.000 1.257 278 Y CA 0.398 58.489 58.100 -0.015 0.000 1.469 278 Y CB 0.587 39.008 38.460 -0.065 0.000 1.353 278 Y HN 0.681 nan 8.280 nan 0.000 0.617 279 K N 0.406 120.598 120.400 -0.347 0.000 2.076 279 K HA 0.094 4.425 4.320 0.019 0.000 0.204 279 K C -0.467 175.985 176.600 -0.246 0.000 1.051 279 K CA 0.853 56.663 56.287 -0.795 0.000 0.949 279 K CB 0.200 31.935 32.500 -1.276 0.000 0.726 279 K HN 0.422 nan 8.250 nan 0.000 0.443 280 V N 0.266 120.063 119.914 -0.195 0.000 2.823 280 V HA 0.332 4.464 4.120 0.019 0.000 0.312 280 V C -1.086 174.901 176.094 -0.177 0.000 1.072 280 V CA -0.850 61.366 62.300 -0.140 0.000 0.937 280 V CB 1.743 33.458 31.823 -0.180 0.000 1.013 280 V HN 0.215 nan 8.190 nan 0.000 0.430 281 S N 3.355 118.950 115.700 -0.174 0.000 2.548 281 S HA 0.708 5.190 4.470 0.019 0.000 0.276 281 S C -1.305 173.154 174.600 -0.235 0.000 1.129 281 S CA -0.543 57.516 58.200 -0.236 0.000 0.931 281 S CB 1.664 64.742 63.200 -0.204 0.000 1.068 281 S HN 0.802 nan 8.310 nan 0.000 0.480 282 E N 3.181 123.218 120.200 -0.273 0.000 2.290 282 E HA 0.408 4.769 4.350 0.019 0.000 0.274 282 E C -1.225 175.158 176.600 -0.363 0.000 0.889 282 E CA -0.458 55.758 56.400 -0.306 0.000 0.760 282 E CB 2.149 31.684 29.700 -0.275 0.000 1.206 282 E HN 0.645 nan 8.360 nan 0.000 0.419 283 M N 3.588 122.888 119.600 -0.500 0.000 2.227 283 M HA 0.440 4.931 4.480 0.019 0.000 0.335 283 M C -0.589 175.212 176.300 -0.830 0.000 1.053 283 M CA -0.646 54.241 55.300 -0.688 0.000 0.973 283 M CB 1.338 33.410 32.600 -0.881 0.000 1.623 283 M HN 0.306 nan 8.290 nan 0.000 0.434 284 K N 1.756 121.897 120.400 -0.432 0.000 2.512 284 K HA 0.872 5.203 4.320 0.019 0.000 0.263 284 K C -1.212 175.524 176.600 0.227 0.000 0.966 284 K CA -0.989 55.242 56.287 -0.094 0.000 0.851 284 K CB 2.362 34.785 32.500 -0.129 0.000 1.395 284 K HN 0.544 nan 8.250 nan 0.000 0.440 285 V N -1.852 118.335 119.914 0.455 0.000 3.074 285 V HA 0.794 4.926 4.120 0.019 0.000 0.314 285 V C -0.791 175.532 176.094 0.381 0.000 1.117 285 V CA -1.024 61.563 62.300 0.478 0.000 1.014 285 V CB 1.849 33.867 31.823 0.325 0.000 1.057 285 V HN 1.006 nan 8.190 nan 0.000 0.438 286 R N 1.601 122.162 120.500 0.101 0.000 2.579 286 R HA 0.469 4.820 4.340 0.019 0.000 0.260 286 R C -3.232 172.956 176.300 -0.187 0.000 1.103 286 R CA -1.499 54.440 56.100 -0.268 0.000 0.942 286 R CB 2.721 32.410 30.300 -1.018 0.000 1.251 286 R HN 0.634 nan 8.270 nan 0.000 0.450 287 P HA -0.013 nan 4.420 nan 0.000 0.262 287 P C -0.734 176.495 177.300 -0.118 0.000 1.182 287 P CA 0.365 63.403 63.100 -0.103 0.000 0.761 287 P CB 0.786 32.423 31.700 -0.104 0.000 0.795 288 A N 0.000 122.786 122.820 -0.056 0.000 2.254 288 A HA 0.000 4.331 4.320 0.019 0.000 0.244 288 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 288 A CB 0.000 19.002 19.000 0.004 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486