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 2v4v_1_A DATA FIRST_RESID 922 DATA SEQUENCE QSAYSRIEAE SYSNQSGIQT ETCSEGGEDV GFVENGDYTV YNNVDFGDGV DATA SEQUENCE GGFQARVASA TSGGNIEIRL DSSTGTLIGT CPVAGTGDWQ TYTDAKCTVS DATA SEQUENCE GVTGKHDVYL VFKGDSGYLF NLNWFTFSE 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 922 Q HA 0.000 nan 4.340 nan 0.000 0.214 922 Q C 0.000 175.957 176.000 -0.071 0.000 1.003 922 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 922 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 923 S N 0.357 116.013 115.700 -0.074 0.000 2.548 923 S HA 0.468 4.939 4.470 0.001 0.000 0.277 923 S C 1.132 175.584 174.600 -0.247 0.000 1.315 923 S CA 0.455 58.594 58.200 -0.103 0.000 1.050 923 S CB 0.978 64.181 63.200 0.005 0.000 0.918 923 S HN 0.774 nan 8.310 nan 0.000 0.497 924 A N 4.557 127.045 122.820 -0.553 0.000 2.076 924 A HA -0.023 4.298 4.320 0.001 0.000 0.220 924 A C 1.127 178.383 177.584 -0.548 0.000 1.160 924 A CA 1.337 52.889 52.037 -0.807 0.000 0.653 924 A CB -0.680 17.287 19.000 -1.722 0.000 0.801 924 A HN 0.947 nan 8.150 nan 0.000 0.455 925 Y N 0.740 121.043 120.300 0.005 0.000 2.466 925 Y HA 0.142 4.693 4.550 0.001 0.000 0.272 925 Y C 1.597 177.492 175.900 -0.009 0.000 1.169 925 Y CA -0.086 58.042 58.100 0.047 0.000 1.285 925 Y CB -0.415 38.066 38.460 0.035 0.000 1.078 925 Y HN 0.326 nan 8.280 nan 0.000 0.523 926 S N 0.852 116.551 115.700 -0.002 0.000 2.632 926 S HA 0.241 4.711 4.470 0.001 0.000 0.267 926 S C 0.120 174.629 174.600 -0.152 0.000 1.276 926 S CA -1.053 57.104 58.200 -0.071 0.000 0.998 926 S CB 1.182 64.326 63.200 -0.092 0.000 0.953 926 S HN 0.380 nan 8.310 nan 0.000 0.547 927 R N 0.881 121.247 120.500 -0.222 0.000 2.296 927 R HA 0.360 4.701 4.340 0.001 0.000 0.323 927 R C -0.980 175.124 176.300 -0.326 0.000 1.067 927 R CA -0.213 55.687 56.100 -0.333 0.000 0.946 927 R CB -0.261 29.722 30.300 -0.528 0.000 0.991 927 R HN 0.718 nan 8.270 nan 0.000 0.448 928 I N 4.710 125.007 120.570 -0.454 0.000 2.328 928 I HA 0.160 4.330 4.170 0.001 0.000 0.287 928 I C 0.117 176.000 176.117 -0.389 0.000 1.012 928 I CA -0.711 60.266 61.300 -0.539 0.000 1.195 928 I CB 1.557 38.966 38.000 -0.985 0.000 1.350 928 I HN 0.472 nan 8.210 nan 0.000 0.464 929 E N 4.345 124.479 120.200 -0.111 0.000 2.360 929 E HA 0.110 4.461 4.350 0.001 0.000 0.269 929 E C 0.830 177.567 176.600 0.228 0.000 1.022 929 E CA -0.052 56.396 56.400 0.079 0.000 0.887 929 E CB 1.516 31.251 29.700 0.058 0.000 0.990 929 E HN 0.744 nan 8.360 nan 0.000 0.426 930 A N 3.971 127.008 122.820 0.362 0.000 1.972 930 A HA -0.195 4.125 4.320 0.001 0.000 0.219 930 A C 1.636 179.596 177.584 0.627 0.000 1.169 930 A CA 1.484 53.875 52.037 0.591 0.000 0.635 930 A CB -0.281 19.024 19.000 0.509 0.000 0.810 930 A HN 0.626 nan 8.150 nan 0.000 0.446 931 E N 0.861 121.278 120.200 0.362 0.000 2.516 931 E HA -0.078 4.273 4.350 0.001 0.000 0.199 931 E C 1.246 177.775 176.600 -0.119 0.000 1.069 931 E CA 1.126 57.643 56.400 0.195 0.000 0.876 931 E CB -0.677 29.091 29.700 0.112 0.000 0.843 931 E HN 0.602 nan 8.360 nan 0.000 0.530 932 S N 0.419 116.171 115.700 0.087 0.000 2.710 932 S HA -0.003 4.467 4.470 0.001 0.000 0.224 932 S C 0.443 175.062 174.600 0.031 0.000 0.948 932 S CA -0.887 57.319 58.200 0.010 0.000 0.949 932 S CB -1.294 61.965 63.200 0.097 0.000 0.778 932 S HN 0.328 nan 8.310 nan 0.000 0.498 933 Y N 0.114 120.497 120.300 0.138 0.000 2.683 933 Y HA 0.428 4.978 4.550 0.001 0.000 0.340 933 Y C 1.277 177.095 175.900 -0.137 0.000 1.245 933 Y CA -0.598 57.343 58.100 -0.266 0.000 1.485 933 Y CB -0.172 38.047 38.460 -0.401 0.000 1.328 933 Y HN 0.035 nan 8.280 nan 0.000 0.603 934 S N 0.896 116.607 115.700 0.018 0.000 2.414 934 S HA 0.000 4.471 4.470 0.001 0.000 0.227 934 S C 0.203 174.878 174.600 0.126 0.000 1.022 934 S CA 0.763 58.993 58.200 0.050 0.000 0.958 934 S CB -0.329 62.876 63.200 0.008 0.000 0.797 934 S HN 0.760 nan 8.310 nan 0.000 0.493 935 N N 0.171 118.946 118.700 0.125 0.000 3.106 935 N HA 0.419 5.159 4.740 0.001 0.000 0.253 935 N C -1.807 173.587 175.510 -0.193 0.000 1.506 935 N CA -0.459 52.633 53.050 0.070 0.000 0.876 935 N CB 1.930 40.435 38.487 0.031 0.000 1.452 935 N HN 0.209 nan 8.380 nan 0.000 0.542 936 Q N -1.165 118.450 119.800 -0.308 0.000 2.578 936 Q HA 0.625 4.966 4.340 0.001 0.000 0.284 936 Q C -1.710 173.989 176.000 -0.502 0.000 0.960 936 Q CA -0.860 54.621 55.803 -0.535 0.000 0.809 936 Q CB 1.445 29.629 28.738 -0.924 0.000 1.462 936 Q HN 0.303 nan 8.270 nan 0.000 0.392 937 S N 0.018 115.267 115.700 -0.752 0.000 2.707 937 S HA 0.665 5.136 4.470 0.001 0.000 0.303 937 S C 0.498 174.869 174.600 -0.382 0.000 1.132 937 S CA 0.421 58.240 58.200 -0.635 0.000 1.046 937 S CB 0.445 63.026 63.200 -1.032 0.000 1.004 937 S HN 1.850 nan 8.310 nan 0.000 0.483 938 G N 3.393 112.066 108.800 -0.212 0.000 2.195 938 G HA2 -0.219 3.742 3.960 0.001 0.000 0.246 938 G HA3 -0.219 3.742 3.960 0.001 0.000 0.246 938 G C -0.038 174.839 174.900 -0.038 0.000 0.984 938 G CA 0.479 45.519 45.100 -0.099 0.000 0.633 938 G HN 1.327 nan 8.290 nan 0.000 0.525 939 I N -2.057 118.476 120.570 -0.061 0.000 3.076 939 I HA 0.927 5.098 4.170 0.001 0.000 0.313 939 I C -0.190 175.921 176.117 -0.010 0.000 1.053 939 I CA -1.876 59.433 61.300 0.015 0.000 1.048 939 I CB 1.268 39.305 38.000 0.062 0.000 1.264 939 I HN 0.152 nan 8.210 nan 0.000 0.498 940 Q N 0.463 120.303 119.800 0.067 0.000 2.345 940 Q HA 0.527 4.868 4.340 0.001 0.000 0.275 940 Q C -1.184 174.915 176.000 0.165 0.000 1.063 940 Q CA -0.934 54.877 55.803 0.015 0.000 0.819 940 Q CB 2.243 30.797 28.738 -0.307 0.000 1.356 940 Q HN 0.855 nan 8.270 nan 0.000 0.418 941 T N -0.953 113.697 114.554 0.161 0.000 2.909 941 T HA 0.571 4.921 4.350 0.001 0.000 0.289 941 T C -0.207 174.584 174.700 0.153 0.000 1.005 941 T CA -0.593 61.621 62.100 0.189 0.000 1.084 941 T CB 1.068 70.047 68.868 0.185 0.000 0.975 941 T HN 0.715 nan 8.240 nan 0.000 0.509 942 E N 0.106 120.401 120.200 0.158 0.000 2.454 942 E HA 0.429 4.780 4.350 0.001 0.000 0.279 942 E C -1.367 175.298 176.600 0.108 0.000 1.029 942 E CA -1.257 55.226 56.400 0.138 0.000 0.831 942 E CB 0.733 30.547 29.700 0.190 0.000 1.405 942 E HN 0.445 nan 8.360 nan 0.000 0.463 943 T N 0.834 115.441 114.554 0.088 0.000 2.888 943 T HA 0.127 4.477 4.350 0.001 0.000 0.301 943 T C -0.288 174.467 174.700 0.092 0.000 1.001 943 T CA -0.286 61.859 62.100 0.074 0.000 1.147 943 T CB 0.239 69.143 68.868 0.061 0.000 0.931 943 T HN 0.524 nan 8.240 nan 0.000 0.541 944 C N 4.448 123.796 119.300 0.081 0.000 2.307 944 C HA 0.405 4.865 4.460 0.001 0.000 0.340 944 C C 2.186 177.218 174.990 0.070 0.000 1.275 944 C CA -0.237 58.834 59.018 0.089 0.000 1.811 944 C CB -0.353 27.387 27.740 0.001 0.000 2.372 944 C HN 1.091 nan 8.230 nan 0.000 0.531 945 S N 2.900 118.686 115.700 0.142 0.000 2.419 945 S HA -0.159 4.311 4.470 0.001 0.000 0.235 945 S C 1.095 175.729 174.600 0.058 0.000 1.019 945 S CA 1.667 59.937 58.200 0.117 0.000 0.982 945 S CB -0.385 62.926 63.200 0.185 0.000 0.789 945 S HN 0.919 nan 8.310 nan 0.000 0.490 946 E N 1.317 121.507 120.200 -0.017 0.000 2.502 946 E HA 0.373 4.724 4.350 0.001 0.000 0.194 946 E C 0.862 177.441 176.600 -0.036 0.000 1.062 946 E CA 0.123 56.493 56.400 -0.049 0.000 0.867 946 E CB -0.127 29.477 29.700 -0.159 0.000 0.888 946 E HN 0.713 nan 8.360 nan 0.000 0.510 947 G N 0.046 108.832 108.800 -0.022 0.000 2.617 947 G HA2 0.154 4.115 3.960 0.001 0.000 0.686 947 G HA3 0.154 4.115 3.960 0.001 0.000 0.686 947 G C 0.308 175.201 174.900 -0.011 0.000 1.214 947 G CA -0.626 44.467 45.100 -0.011 0.000 0.796 947 G HN 0.504 nan 8.290 nan 0.000 0.654 948 G N 0.500 109.301 108.800 0.001 0.000 2.547 948 G HA2 0.117 4.078 3.960 0.001 0.000 0.271 948 G HA3 0.117 4.078 3.960 0.001 0.000 0.271 948 G C -0.009 174.909 174.900 0.031 0.000 1.209 948 G CA 1.096 46.204 45.100 0.012 0.000 0.959 948 G HN 1.687 nan 8.290 nan 0.000 0.563 949 E N 0.662 120.892 120.200 0.051 0.000 2.336 949 E HA 0.548 4.898 4.350 0.001 0.000 0.267 949 E C -1.024 175.642 176.600 0.111 0.000 0.906 949 E CA -0.301 56.148 56.400 0.082 0.000 0.781 949 E CB 1.847 31.601 29.700 0.091 0.000 1.261 949 E HN 0.806 nan 8.360 nan 0.000 0.436 950 D N -1.141 119.346 120.400 0.144 0.000 2.433 950 D HA 0.379 5.019 4.640 0.001 0.000 0.236 950 D C -0.910 175.511 176.300 0.202 0.000 1.026 950 D CA -0.817 53.297 54.000 0.191 0.000 0.884 950 D CB 1.401 42.358 40.800 0.262 0.000 1.384 950 D HN 0.068 nan 8.370 nan 0.000 0.477 951 V N 1.409 121.461 119.914 0.229 0.000 2.427 951 V HA 0.608 4.729 4.120 0.001 0.000 0.268 951 V C 0.897 177.048 176.094 0.095 0.000 1.046 951 V CA 0.306 62.734 62.300 0.213 0.000 0.970 951 V CB 0.430 32.421 31.823 0.279 0.000 1.001 951 V HN 0.775 nan 8.190 nan 0.000 0.476 952 G N 2.798 111.648 108.800 0.083 0.000 3.211 952 G HA2 0.620 4.581 3.960 0.001 0.000 0.262 952 G HA3 0.620 4.581 3.960 0.001 0.000 0.262 952 G C -0.441 174.448 174.900 -0.018 0.000 1.352 952 G CA -0.915 44.101 45.100 -0.140 0.000 1.004 952 G HN 0.567 nan 8.290 nan 0.000 0.559 953 F N -2.008 117.683 119.950 -0.433 0.000 3.027 953 F HA -0.169 4.358 4.527 0.001 0.000 0.276 953 F C 0.377 176.135 175.800 -0.070 0.000 0.967 953 F CA -0.121 57.679 58.000 -0.334 0.000 0.929 953 F CB -1.890 36.990 39.000 -0.199 0.000 0.873 953 F HN 0.187 nan 8.300 nan 0.000 0.787 954 V N 0.866 120.738 119.914 -0.070 0.000 2.383 954 V HA 0.358 4.478 4.120 0.001 0.000 0.275 954 V C 0.446 176.523 176.094 -0.028 0.000 1.036 954 V CA -0.511 61.715 62.300 -0.123 0.000 0.889 954 V CB 1.597 33.089 31.823 -0.552 0.000 0.985 954 V HN 0.276 nan 8.190 nan 0.000 0.459 955 E N 2.793 123.011 120.200 0.029 0.000 2.320 955 E HA 0.322 4.672 4.350 0.001 0.000 0.264 955 E C -0.580 176.041 176.600 0.035 0.000 0.923 955 E CA -1.116 55.281 56.400 -0.006 0.000 0.796 955 E CB 1.659 31.337 29.700 -0.037 0.000 1.262 955 E HN 0.673 nan 8.360 nan 0.000 0.428 956 N N 0.063 118.775 118.700 0.020 0.000 2.359 956 N HA 0.005 4.745 4.740 0.001 0.000 0.261 956 N C 0.740 176.295 175.510 0.076 0.000 1.267 956 N CA 1.951 55.037 53.050 0.060 0.000 0.864 956 N CB 0.233 38.742 38.487 0.037 0.000 1.063 956 N HN 0.721 nan 8.380 nan 0.000 0.474 957 G N 2.073 110.940 108.800 0.112 0.000 2.234 957 G HA2 -0.249 3.711 3.960 0.001 0.000 0.235 957 G HA3 -0.249 3.711 3.960 0.001 0.000 0.235 957 G C -0.190 174.803 174.900 0.155 0.000 0.997 957 G CA 0.135 45.303 45.100 0.114 0.000 0.623 957 G HN 0.664 nan 8.290 nan 0.000 0.514 958 D N 0.264 120.760 120.400 0.160 0.000 2.361 958 D HA 0.585 5.225 4.640 0.001 0.000 0.239 958 D C 0.415 176.789 176.300 0.123 0.000 1.200 958 D CA 1.099 55.176 54.000 0.129 0.000 0.915 958 D CB 0.553 41.487 40.800 0.224 0.000 1.170 958 D HN 0.721 nan 8.370 nan 0.000 0.444 959 Y N -3.237 117.029 120.300 -0.058 0.000 2.656 959 Y HA 0.561 5.112 4.550 0.001 0.000 0.334 959 Y C -0.833 174.957 175.900 -0.183 0.000 1.179 959 Y CA -1.187 56.695 58.100 -0.363 0.000 1.050 959 Y CB 0.721 39.040 38.460 -0.234 0.000 1.308 959 Y HN 0.306 nan 8.280 nan 0.000 0.456 960 T N -0.533 114.035 114.554 0.023 0.000 2.916 960 T HA 0.851 5.202 4.350 0.001 0.000 0.292 960 T C -1.389 173.251 174.700 -0.099 0.000 1.055 960 T CA -0.898 61.181 62.100 -0.035 0.000 1.009 960 T CB 1.748 70.692 68.868 0.127 0.000 1.118 960 T HN 0.829 nan 8.240 nan 0.000 0.497 961 V N 1.442 121.108 119.914 -0.413 0.000 2.709 961 V HA 0.518 4.638 4.120 0.001 0.000 0.308 961 V C -1.668 174.034 176.094 -0.654 0.000 1.062 961 V CA -1.043 60.917 62.300 -0.566 0.000 0.901 961 V CB 1.435 32.863 31.823 -0.659 0.000 1.003 961 V HN 0.949 nan 8.190 nan 0.000 0.425 962 Y N 2.425 122.752 120.300 0.045 0.000 2.376 962 Y HA 0.502 5.053 4.550 0.001 0.000 0.326 962 Y C 0.397 176.361 175.900 0.107 0.000 0.970 962 Y CA -0.988 57.208 58.100 0.160 0.000 1.248 962 Y CB 1.137 39.796 38.460 0.331 0.000 1.117 962 Y HN 0.564 nan 8.280 nan 0.000 0.476 963 N N 3.175 121.959 118.700 0.140 0.000 2.503 963 N HA 0.109 4.849 4.740 0.001 0.000 0.267 963 N C -0.094 175.493 175.510 0.127 0.000 1.214 963 N CA -0.033 53.086 53.050 0.114 0.000 0.959 963 N CB 0.217 38.747 38.487 0.072 0.000 1.142 963 N HN 0.566 nan 8.380 nan 0.000 0.455 964 N N -1.155 117.615 118.700 0.117 0.000 2.738 964 N HA -0.155 4.585 4.740 0.001 0.000 0.249 964 N C -1.210 174.339 175.510 0.065 0.000 1.047 964 N CA 0.353 53.452 53.050 0.080 0.000 0.707 964 N CB -1.481 37.038 38.487 0.053 0.000 0.937 964 N HN 0.204 nan 8.380 nan 0.000 0.545 965 V N 0.389 120.357 119.914 0.090 0.000 2.461 965 V HA 0.155 4.276 4.120 0.001 0.000 0.275 965 V C 0.670 176.701 176.094 -0.105 0.000 1.047 965 V CA -0.474 61.801 62.300 -0.043 0.000 0.955 965 V CB 1.743 33.516 31.823 -0.083 0.000 0.988 965 V HN 0.155 nan 8.190 nan 0.000 0.471 966 D N 3.352 123.642 120.400 -0.183 0.000 2.359 966 D HA 0.304 4.945 4.640 0.001 0.000 0.230 966 D C 0.279 176.443 176.300 -0.226 0.000 1.118 966 D CA -0.306 53.644 54.000 -0.084 0.000 0.844 966 D CB 0.963 41.753 40.800 -0.017 0.000 1.059 966 D HN 0.371 nan 8.370 nan 0.000 0.493 967 F N 2.260 122.203 119.950 -0.012 0.000 2.789 967 F HA 0.200 4.727 4.527 0.001 0.000 0.300 967 F C 2.137 178.057 175.800 0.201 0.000 1.132 967 F CA 0.549 58.538 58.000 -0.019 0.000 1.404 967 F CB -0.087 38.886 39.000 -0.045 0.000 1.114 967 F HN 0.617 nan 8.300 nan 0.000 0.584 968 G N 0.864 109.844 108.800 0.300 0.000 2.652 968 G HA2 -0.404 3.556 3.960 0.001 0.000 0.318 968 G HA3 -0.404 3.556 3.960 0.001 0.000 0.318 968 G C -0.540 174.491 174.900 0.218 0.000 1.295 968 G CA 0.651 45.889 45.100 0.229 0.000 0.999 968 G HN 0.415 nan 8.290 nan 0.000 0.548 969 D N -0.410 120.091 120.400 0.168 0.000 2.402 969 D HA 0.587 5.227 4.640 0.001 0.000 0.252 969 D C 0.486 176.851 176.300 0.109 0.000 1.294 969 D CA 0.672 54.750 54.000 0.130 0.000 0.948 969 D CB 0.626 41.475 40.800 0.081 0.000 1.202 969 D HN 1.550 nan 8.370 nan 0.000 0.561 970 G N 1.988 110.877 108.800 0.150 0.000 4.362 970 G HA2 -0.024 3.936 3.960 0.001 0.000 0.220 970 G HA3 -0.024 3.936 3.960 0.001 0.000 0.220 970 G C -0.172 174.839 174.900 0.186 0.000 0.795 970 G CA -0.009 45.154 45.100 0.105 0.000 0.920 970 G HN 0.591 nan 8.290 nan 0.000 0.715 971 V N 1.616 121.725 119.914 0.324 0.000 2.673 971 V HA 0.538 4.658 4.120 0.001 0.000 0.303 971 V C 1.323 177.585 176.094 0.281 0.000 1.046 971 V CA 1.885 64.440 62.300 0.426 0.000 1.126 971 V CB 1.452 33.539 31.823 0.439 0.000 0.934 971 V HN 0.646 nan 8.190 nan 0.000 0.487 972 G N 3.954 112.938 108.800 0.308 0.000 2.797 972 G HA2 0.607 4.567 3.960 0.001 0.000 0.209 972 G HA3 0.607 4.567 3.960 0.001 0.000 0.209 972 G C 0.242 175.292 174.900 0.250 0.000 1.080 972 G CA 0.526 45.759 45.100 0.223 0.000 0.897 972 G HN 1.266 nan 8.290 nan 0.000 0.641 973 G N -0.761 108.250 108.800 0.352 0.000 2.649 973 G HA2 0.545 4.506 3.960 0.001 0.000 0.290 973 G HA3 0.545 4.506 3.960 0.001 0.000 0.290 973 G C -2.233 172.932 174.900 0.442 0.000 1.426 973 G CA -0.882 44.416 45.100 0.330 0.000 0.794 973 G HN 0.441 nan 8.290 nan 0.000 0.483 974 F N 0.024 120.030 119.950 0.093 0.000 2.596 974 F HA 0.738 5.266 4.527 0.001 0.000 0.311 974 F C -0.814 174.939 175.800 -0.078 0.000 1.116 974 F CA -0.722 57.210 58.000 -0.115 0.000 0.957 974 F CB 2.435 41.305 39.000 -0.217 0.000 1.250 974 F HN 0.564 nan 8.300 nan 0.000 0.444 975 Q N 4.816 124.236 119.800 -0.633 0.000 2.304 975 Q HA 0.792 5.133 4.340 0.001 0.000 0.270 975 Q C -2.026 173.495 176.000 -0.798 0.000 1.035 975 Q CA -0.898 54.623 55.803 -0.471 0.000 0.781 975 Q CB 2.079 30.711 28.738 -0.176 0.000 1.261 975 Q HN 0.936 nan 8.270 nan 0.000 0.444 976 A N 3.387 125.836 122.820 -0.617 0.000 2.371 976 A HA 0.684 5.005 4.320 0.001 0.000 0.311 976 A C -1.160 176.093 177.584 -0.551 0.000 1.068 976 A CA -0.746 50.953 52.037 -0.563 0.000 0.744 976 A CB 1.517 20.343 19.000 -0.289 0.000 1.239 976 A HN 0.720 nan 8.150 nan 0.000 0.435 977 R N 1.373 121.397 120.500 -0.793 0.000 2.205 977 R HA 0.524 4.864 4.340 0.001 0.000 0.342 977 R C -0.782 175.409 176.300 -0.181 0.000 1.058 977 R CA 0.037 55.724 56.100 -0.689 0.000 0.904 977 R CB 0.158 29.612 30.300 -1.411 0.000 1.089 977 R HN 0.941 nan 8.270 nan 0.000 0.471 978 V N 0.755 120.659 119.914 -0.017 0.000 2.962 978 V HA 1.008 5.128 4.120 0.001 0.000 0.313 978 V C -0.707 175.327 176.094 -0.100 0.000 1.099 978 V CA -1.030 61.285 62.300 0.026 0.000 0.971 978 V CB 1.924 33.655 31.823 -0.152 0.000 1.028 978 V HN 0.743 nan 8.190 nan 0.000 0.430 979 A N 1.674 124.328 122.820 -0.276 0.000 2.454 979 A HA 0.980 5.301 4.320 0.001 0.000 0.302 979 A C -0.442 177.061 177.584 -0.135 0.000 1.079 979 A CA -0.209 51.545 52.037 -0.472 0.000 0.731 979 A CB 1.988 20.320 19.000 -1.113 0.000 1.299 979 A HN 1.939 nan 8.150 nan 0.000 0.413 980 S N -0.144 115.415 115.700 -0.235 0.000 2.562 980 S HA 0.543 5.013 4.470 0.001 0.000 0.274 980 S C 0.063 174.208 174.600 -0.758 0.000 1.160 980 S CA 0.311 58.294 58.200 -0.361 0.000 0.933 980 S CB 1.380 64.519 63.200 -0.100 0.000 1.100 980 S HN 2.016 nan 8.310 nan 0.000 0.468 981 A N 3.164 124.991 122.820 -1.655 0.000 2.251 981 A HA 0.377 4.698 4.320 0.001 0.000 0.209 981 A C 1.220 178.372 177.584 -0.719 0.000 1.187 981 A CA 1.049 52.349 52.037 -1.229 0.000 0.823 981 A CB -0.682 17.341 19.000 -1.628 0.000 0.846 981 A HN 1.034 nan 8.150 nan 0.000 0.486 982 T N -4.542 109.670 114.554 -0.570 0.000 2.628 982 T HA 0.361 4.711 4.350 0.001 0.000 0.223 982 T C 0.697 175.318 174.700 -0.132 0.000 0.959 982 T CA 0.491 62.461 62.100 -0.217 0.000 1.113 982 T CB 0.587 69.436 68.868 -0.031 0.000 2.140 982 T HN -0.093 nan 8.240 nan 0.000 0.516 983 S N 0.257 115.935 115.700 -0.036 0.000 2.601 983 S HA 0.592 5.062 4.470 0.001 0.000 0.244 983 S C 1.020 175.649 174.600 0.049 0.000 1.001 983 S CA -0.085 58.109 58.200 -0.009 0.000 0.984 983 S CB -0.492 62.708 63.200 0.001 0.000 0.842 983 S HN 1.286 nan 8.310 nan 0.000 0.474 984 G N 1.193 110.052 108.800 0.099 0.000 2.547 984 G HA2 0.118 4.079 3.960 0.001 0.000 0.271 984 G HA3 0.118 4.079 3.960 0.001 0.000 0.271 984 G C 0.187 175.276 174.900 0.316 0.000 1.209 984 G CA -0.217 45.038 45.100 0.259 0.000 0.959 984 G HN 1.303 nan 8.290 nan 0.000 0.563 985 G N -1.703 107.309 108.800 0.354 0.000 2.399 985 G HA2 0.528 4.488 3.960 0.001 0.000 0.256 985 G HA3 0.528 4.488 3.960 0.001 0.000 0.256 985 G C -1.582 173.509 174.900 0.318 0.000 1.236 985 G CA 0.458 45.774 45.100 0.360 0.000 0.914 985 G HN 1.358 nan 8.290 nan 0.000 0.482 986 N N -0.385 118.531 118.700 0.359 0.000 2.240 986 N HA 0.644 5.385 4.740 0.001 0.000 0.302 986 N C -0.938 174.764 175.510 0.321 0.000 1.106 986 N CA -0.492 52.682 53.050 0.207 0.000 0.778 986 N CB 2.113 40.677 38.487 0.128 0.000 1.431 986 N HN 0.475 nan 8.380 nan 0.000 0.479 987 I N 1.216 121.876 120.570 0.150 0.000 2.330 987 I HA 0.195 4.365 4.170 0.001 0.000 0.286 987 I C 0.260 176.373 176.117 -0.007 0.000 1.025 987 I CA -0.424 60.996 61.300 0.199 0.000 1.197 987 I CB 0.769 38.839 38.000 0.117 0.000 1.358 987 I HN 0.192 nan 8.210 nan 0.000 0.467 988 E N 6.713 126.917 120.200 0.005 0.000 2.259 988 E HA 0.367 4.717 4.350 0.001 0.000 0.281 988 E C -0.631 175.894 176.600 -0.126 0.000 1.037 988 E CA -0.342 56.016 56.400 -0.070 0.000 0.854 988 E CB 1.574 31.248 29.700 -0.042 0.000 1.051 988 E HN 0.477 nan 8.360 nan 0.000 0.409 989 I N 4.319 124.791 120.570 -0.164 0.000 2.307 989 I HA 0.272 4.442 4.170 0.001 0.000 0.289 989 I C 0.178 176.262 176.117 -0.056 0.000 1.021 989 I CA -0.218 61.000 61.300 -0.137 0.000 1.224 989 I CB 0.659 38.537 38.000 -0.204 0.000 1.376 989 I HN 0.248 nan 8.210 nan 0.000 0.470 990 R N 6.050 126.546 120.500 -0.006 0.000 2.740 990 R HA 0.715 5.056 4.340 0.001 0.000 0.282 990 R C -1.195 175.126 176.300 0.034 0.000 0.969 990 R CA -0.966 55.109 56.100 -0.041 0.000 0.918 990 R CB 2.449 32.682 30.300 -0.112 0.000 1.175 990 R HN 0.481 nan 8.270 nan 0.000 0.464 991 L N 2.697 123.889 121.223 -0.051 0.000 2.295 991 L HA 0.256 4.597 4.340 0.001 0.000 0.285 991 L C 0.041 176.918 176.870 0.013 0.000 1.035 991 L CA -0.200 54.642 54.840 0.003 0.000 0.806 991 L CB 1.400 43.328 42.059 -0.217 0.000 1.214 991 L HN 0.779 nan 8.230 nan 0.000 0.426 992 D N 0.189 120.705 120.400 0.193 0.000 2.554 992 D HA -0.182 4.459 4.640 0.001 0.000 0.178 992 D C 0.200 176.442 176.300 -0.096 0.000 1.054 992 D CA 1.753 55.855 54.000 0.170 0.000 1.052 992 D CB -0.654 40.236 40.800 0.149 0.000 1.112 992 D HN 0.705 nan 8.370 nan 0.000 0.448 993 S N -1.960 113.399 115.700 -0.569 0.000 2.588 993 S HA 0.516 4.986 4.470 0.001 0.000 0.269 993 S C 0.838 174.575 174.600 -1.439 0.000 1.157 993 S CA 0.138 57.697 58.200 -1.068 0.000 0.824 993 S CB 1.904 64.827 63.200 -0.461 0.000 1.126 993 S HN 0.093 nan 8.310 nan 0.000 0.464 994 S N -0.079 114.803 115.700 -1.364 0.000 2.474 994 S HA -0.038 4.433 4.470 0.001 0.000 0.235 994 S C 1.276 175.565 174.600 -0.518 0.000 0.997 994 S CA 1.224 58.838 58.200 -0.977 0.000 0.949 994 S CB -1.069 61.506 63.200 -1.041 0.000 0.766 994 S HN 1.330 nan 8.310 nan 0.000 0.517 995 T N -2.027 112.279 114.554 -0.413 0.000 3.129 995 T HA 0.522 4.873 4.350 0.001 0.000 0.267 995 T C 0.818 175.386 174.700 -0.221 0.000 1.018 995 T CA -0.059 61.892 62.100 -0.247 0.000 0.903 995 T CB 0.235 68.997 68.868 -0.176 0.000 1.067 995 T HN 0.375 nan 8.240 nan 0.000 0.549 996 G N 1.121 109.752 108.800 -0.282 0.000 2.588 996 G HA2 0.443 4.404 3.960 0.001 0.000 0.281 996 G HA3 0.443 4.404 3.960 0.001 0.000 0.281 996 G C -0.168 174.637 174.900 -0.159 0.000 1.236 996 G CA -0.651 44.322 45.100 -0.211 0.000 0.969 996 G HN 0.286 nan 8.290 nan 0.000 0.504 997 T N 0.325 114.797 114.554 -0.136 0.000 2.849 997 T HA 0.016 4.366 4.350 0.001 0.000 0.289 997 T C 0.297 174.921 174.700 -0.128 0.000 1.010 997 T CA 0.197 62.222 62.100 -0.125 0.000 1.161 997 T CB 0.415 69.202 68.868 -0.135 0.000 0.989 997 T HN 0.349 nan 8.240 nan 0.000 0.523 998 L N 5.559 126.717 121.223 -0.108 0.000 2.331 998 L HA 0.418 4.758 4.340 0.001 0.000 0.278 998 L C 0.862 177.671 176.870 -0.101 0.000 1.106 998 L CA 0.013 54.795 54.840 -0.097 0.000 0.824 998 L CB 0.411 42.423 42.059 -0.078 0.000 1.142 998 L HN 0.741 nan 8.230 nan 0.000 0.443 999 I N 1.106 121.616 120.570 -0.101 0.000 4.227 999 I HA 0.671 4.842 4.170 0.001 0.000 0.334 999 I C 0.522 176.611 176.117 -0.047 0.000 1.341 999 I CA 0.097 61.341 61.300 -0.094 0.000 1.123 999 I CB 0.346 38.253 38.000 -0.156 0.000 1.097 999 I HN 0.612 nan 8.210 nan 0.000 0.399 1000 G N 0.390 109.151 108.800 -0.065 0.000 2.489 1000 G HA2 0.498 4.458 3.960 0.001 0.000 0.291 1000 G HA3 0.498 4.458 3.960 0.001 0.000 0.291 1000 G C -1.426 173.409 174.900 -0.109 0.000 1.487 1000 G CA -0.396 44.665 45.100 -0.066 0.000 0.795 1000 G HN -0.081 nan 8.290 nan 0.000 0.513 1001 T N -0.020 114.483 114.554 -0.084 0.000 2.949 1001 T HA 0.423 4.773 4.350 0.001 0.000 0.300 1001 T C -0.860 173.802 174.700 -0.063 0.000 0.988 1001 T CA -0.302 61.752 62.100 -0.077 0.000 0.993 1001 T CB 1.142 69.991 68.868 -0.032 0.000 0.984 1001 T HN 0.830 nan 8.240 nan 0.000 0.442 1002 C N 7.700 126.945 119.300 -0.092 0.000 2.265 1002 C HA 0.591 5.052 4.460 0.001 0.000 0.332 1002 C C -2.247 172.727 174.990 -0.027 0.000 1.248 1002 C CA -2.065 56.935 59.018 -0.030 0.000 1.727 1002 C CB -0.224 27.527 27.740 0.019 0.000 2.348 1002 C HN 0.568 nan 8.230 nan 0.000 0.519 1003 P HA 0.291 nan 4.420 nan 0.000 0.280 1003 P C -1.009 176.253 177.300 -0.064 0.000 1.244 1003 P CA 0.125 63.214 63.100 -0.019 0.000 0.784 1003 P CB 1.109 32.808 31.700 -0.003 0.000 0.913 1004 V N 2.695 122.558 119.914 -0.086 0.000 2.540 1004 V HA 0.679 4.800 4.120 0.001 0.000 0.302 1004 V C 0.257 176.329 176.094 -0.036 0.000 1.035 1004 V CA -0.721 61.492 62.300 -0.145 0.000 0.873 1004 V CB 1.600 33.171 31.823 -0.421 0.000 0.992 1004 V HN 0.775 nan 8.190 nan 0.000 0.428 1005 A N 3.056 125.848 122.820 -0.047 0.000 2.356 1005 A HA 0.886 5.207 4.320 0.001 0.000 0.323 1005 A C 0.474 178.028 177.584 -0.050 0.000 1.119 1005 A CA -0.147 51.872 52.037 -0.029 0.000 0.790 1005 A CB 1.320 20.299 19.000 -0.034 0.000 1.273 1005 A HN 1.187 nan 8.150 nan 0.000 0.452 1006 G N -0.221 108.543 108.800 -0.059 0.000 2.562 1006 G HA2 0.357 4.318 3.960 0.001 0.000 0.233 1006 G HA3 0.357 4.318 3.960 0.001 0.000 0.233 1006 G C 0.757 175.579 174.900 -0.130 0.000 1.266 1006 G CA 0.703 45.733 45.100 -0.116 0.000 0.852 1006 G HN 1.470 nan 8.290 nan 0.000 0.581 1007 T N -2.195 112.250 114.554 -0.182 0.000 3.043 1007 T HA 0.429 4.780 4.350 0.001 0.000 0.272 1007 T C 1.668 176.263 174.700 -0.176 0.000 0.990 1007 T CA 0.763 62.766 62.100 -0.162 0.000 0.897 1007 T CB 0.436 69.198 68.868 -0.177 0.000 1.111 1007 T HN 2.144 nan 8.240 nan 0.000 0.529 1008 G N 0.835 109.502 108.800 -0.221 0.000 2.199 1008 G HA2 -0.195 3.766 3.960 0.001 0.000 0.254 1008 G HA3 -0.195 3.766 3.960 0.001 0.000 0.254 1008 G C -0.232 174.509 174.900 -0.265 0.000 0.982 1008 G CA 0.206 45.178 45.100 -0.213 0.000 0.632 1008 G HN 0.889 nan 8.290 nan 0.000 0.529 1009 D N -2.754 117.450 120.400 -0.326 0.000 2.769 1009 D HA 0.440 5.081 4.640 0.001 0.000 0.219 1009 D C 0.587 176.676 176.300 -0.352 0.000 1.245 1009 D CA -0.679 53.131 54.000 -0.316 0.000 0.801 1009 D CB 0.251 40.959 40.800 -0.154 0.000 1.598 1009 D HN 0.020 nan 8.370 nan 0.000 0.485 1010 W N 0.834 122.036 121.300 -0.164 0.000 2.468 1010 W HA -0.012 4.648 4.660 0.000 0.000 0.262 1010 W C 1.286 177.635 176.519 -0.284 0.000 1.241 1010 W CA 0.062 57.273 57.345 -0.224 0.000 1.232 1010 W CB 0.412 29.747 29.460 -0.209 0.000 1.124 1010 W HN 0.295 nan 8.180 nan 0.000 0.597 1011 Q N -0.549 119.246 119.800 -0.009 0.000 2.115 1011 Q HA 0.164 4.504 4.340 0.001 0.000 0.249 1011 Q C -0.418 175.609 176.000 0.046 0.000 0.830 1011 Q CA 0.357 56.189 55.803 0.048 0.000 1.104 1011 Q CB 0.974 29.825 28.738 0.188 0.000 1.207 1011 Q HN -0.112 nan 8.270 nan 0.000 0.464 1012 T N 1.283 115.744 114.554 -0.156 0.000 2.788 1012 T HA 0.485 4.836 4.350 0.001 0.000 0.296 1012 T C -0.576 174.018 174.700 -0.177 0.000 1.009 1012 T CA -0.225 61.844 62.100 -0.051 0.000 0.949 1012 T CB 0.287 69.115 68.868 -0.067 0.000 0.946 1012 T HN 0.017 nan 8.240 nan 0.000 0.453 1013 Y N 1.283 121.575 120.300 -0.014 0.000 2.403 1013 Y HA 0.676 5.226 4.550 0.000 0.000 0.323 1013 Y C 1.110 176.978 175.900 -0.053 0.000 1.226 1013 Y CA -0.516 57.562 58.100 -0.038 0.000 1.235 1013 Y CB 1.834 40.269 38.460 -0.042 0.000 1.248 1013 Y HN 0.495 nan 8.280 nan 0.000 0.489 1014 T N -0.244 114.344 114.554 0.058 0.000 2.754 1014 T HA 0.307 4.657 4.350 0.001 0.000 0.296 1014 T C -1.907 172.754 174.700 -0.065 0.000 1.205 1014 T CA -0.874 61.223 62.100 -0.005 0.000 1.009 1014 T CB 1.076 69.922 68.868 -0.035 0.000 1.368 1014 T HN 0.458 nan 8.240 nan 0.000 0.509 1015 D N 1.690 122.043 120.400 -0.079 0.000 2.280 1015 D HA 0.620 5.261 4.640 0.001 0.000 0.236 1015 D C -0.465 175.769 176.300 -0.111 0.000 1.082 1015 D CA -0.058 53.863 54.000 -0.132 0.000 0.834 1015 D CB 1.514 42.260 40.800 -0.089 0.000 1.100 1015 D HN 0.688 nan 8.370 nan 0.000 0.486 1016 A N 2.930 125.663 122.820 -0.145 0.000 2.312 1016 A HA 0.694 5.015 4.320 0.001 0.000 0.326 1016 A C -0.030 177.518 177.584 -0.059 0.000 1.172 1016 A CA -0.532 51.447 52.037 -0.097 0.000 0.821 1016 A CB 0.958 19.882 19.000 -0.127 0.000 1.166 1016 A HN 0.456 nan 8.150 nan 0.000 0.493 1017 K N -0.050 120.351 120.400 0.002 0.000 2.508 1017 K HA 0.640 4.960 4.320 0.001 0.000 0.260 1017 K C -1.223 175.433 176.600 0.094 0.000 0.949 1017 K CA -0.553 55.765 56.287 0.052 0.000 0.834 1017 K CB 2.260 34.775 32.500 0.025 0.000 1.365 1017 K HN 1.085 nan 8.250 nan 0.000 0.437 1018 C N -1.558 117.834 119.300 0.153 0.000 3.288 1018 C HA 0.659 5.119 4.460 0.001 0.000 0.318 1018 C C 0.200 175.276 174.990 0.142 0.000 1.356 1018 C CA -0.897 58.192 59.018 0.118 0.000 1.359 1018 C CB 0.818 28.606 27.740 0.080 0.000 1.688 1018 C HN 0.935 nan 8.230 nan 0.000 0.467 1019 T N -0.264 114.352 114.554 0.104 0.000 2.849 1019 T HA 0.655 5.005 4.350 0.001 0.000 0.284 1019 T C -0.372 174.403 174.700 0.125 0.000 1.004 1019 T CA -0.403 61.768 62.100 0.118 0.000 1.021 1019 T CB 0.961 69.879 68.868 0.082 0.000 1.013 1019 T HN 1.231 nan 8.240 nan 0.000 0.527 1020 V N 1.375 121.381 119.914 0.154 0.000 2.760 1020 V HA 0.420 4.541 4.120 0.001 0.000 0.309 1020 V C 0.256 176.403 176.094 0.089 0.000 1.077 1020 V CA -1.018 61.371 62.300 0.149 0.000 0.910 1020 V CB 2.273 34.281 31.823 0.309 0.000 1.008 1020 V HN 1.158 nan 8.190 nan 0.000 0.424 1021 S N 2.321 118.036 115.700 0.026 0.000 2.573 1021 S HA 0.331 4.801 4.470 0.001 0.000 0.277 1021 S C 0.730 175.314 174.600 -0.027 0.000 1.346 1021 S CA 0.170 58.365 58.200 -0.009 0.000 1.034 1021 S CB 0.917 64.089 63.200 -0.047 0.000 0.879 1021 S HN 1.131 nan 8.310 nan 0.000 0.528 1022 G N 0.466 109.255 108.800 -0.018 0.000 2.380 1022 G HA2 0.431 4.391 3.960 0.001 0.000 0.242 1022 G HA3 0.431 4.391 3.960 0.001 0.000 0.242 1022 G C -0.637 174.212 174.900 -0.086 0.000 1.298 1022 G CA -0.147 44.941 45.100 -0.019 0.000 0.878 1022 G HN 0.571 nan 8.290 nan 0.000 0.542 1023 V N 1.682 121.530 119.914 -0.111 0.000 3.188 1023 V HA 0.857 4.977 4.120 0.001 0.000 0.305 1023 V C 0.066 176.127 176.094 -0.055 0.000 1.232 1023 V CA -0.152 62.033 62.300 -0.192 0.000 1.043 1023 V CB 2.769 34.293 31.823 -0.499 0.000 1.068 1023 V HN 1.223 nan 8.190 nan 0.000 0.439 1024 T N 0.531 115.098 114.554 0.021 0.000 2.907 1024 T HA 0.912 5.262 4.350 0.001 0.000 0.290 1024 T C 0.314 175.165 174.700 0.252 0.000 1.066 1024 T CA 0.094 62.277 62.100 0.139 0.000 1.012 1024 T CB 1.333 70.262 68.868 0.101 0.000 1.184 1024 T HN 2.413 nan 8.240 nan 0.000 0.522 1025 G N 1.213 110.142 108.800 0.215 0.000 2.698 1025 G HA2 -0.076 3.884 3.960 0.001 0.000 0.233 1025 G HA3 -0.076 3.884 3.960 0.001 0.000 0.233 1025 G C -1.082 173.908 174.900 0.150 0.000 1.352 1025 G CA -0.410 44.765 45.100 0.125 0.000 0.879 1025 G HN 0.909 nan 8.290 nan 0.000 0.567 1026 K N 0.731 121.075 120.400 -0.093 0.000 2.183 1026 K HA 0.756 5.077 4.320 0.001 0.000 0.274 1026 K C -0.202 176.185 176.600 -0.355 0.000 1.009 1026 K CA -0.300 55.946 56.287 -0.068 0.000 0.888 1026 K CB 1.388 33.854 32.500 -0.057 0.000 1.078 1026 K HN 0.709 nan 8.250 nan 0.000 0.459 1027 H N -0.567 118.642 119.070 0.232 0.000 3.012 1027 H HA 0.305 4.861 4.556 0.001 0.000 0.367 1027 H C -1.229 174.242 175.328 0.238 0.000 1.211 1027 H CA -0.961 55.215 56.048 0.213 0.000 1.139 1027 H CB 1.514 31.400 29.762 0.206 0.000 1.838 1027 H HN 0.493 nan 8.280 nan 0.000 0.550 1028 D N 1.466 122.073 120.400 0.345 0.000 2.308 1028 D HA 0.197 4.838 4.640 0.001 0.000 0.251 1028 D C -0.297 176.232 176.300 0.381 0.000 1.127 1028 D CA -0.187 53.992 54.000 0.299 0.000 0.876 1028 D CB 1.682 42.636 40.800 0.256 0.000 1.176 1028 D HN 0.067 nan 8.370 nan 0.000 0.446 1029 V N 3.490 123.614 119.914 0.349 0.000 2.370 1029 V HA 0.178 4.299 4.120 0.001 0.000 0.279 1029 V C -0.586 175.676 176.094 0.279 0.000 1.029 1029 V CA -0.622 61.929 62.300 0.420 0.000 0.870 1029 V CB 0.343 32.497 31.823 0.551 0.000 0.984 1029 V HN 0.392 nan 8.190 nan 0.000 0.451 1030 Y N 5.205 125.585 120.300 0.133 0.000 2.335 1030 Y HA 0.519 5.070 4.550 0.001 0.000 0.339 1030 Y C 0.213 176.097 175.900 -0.027 0.000 0.987 1030 Y CA -0.666 57.445 58.100 0.018 0.000 1.140 1030 Y CB 1.363 39.723 38.460 -0.167 0.000 1.173 1030 Y HN 0.423 nan 8.280 nan 0.000 0.486 1031 L N 5.569 126.830 121.223 0.064 0.000 2.255 1031 L HA 0.439 4.779 4.340 0.001 0.000 0.289 1031 L C -0.824 175.722 176.870 -0.541 0.000 1.046 1031 L CA -0.798 53.960 54.840 -0.136 0.000 0.816 1031 L CB 0.528 42.584 42.059 -0.004 0.000 1.197 1031 L HN 0.346 nan 8.230 nan 0.000 0.427 1032 V N 3.769 123.454 119.914 -0.382 0.000 2.370 1032 V HA 0.376 4.497 4.120 0.001 0.000 0.283 1032 V C -0.261 175.714 176.094 -0.198 0.000 1.023 1032 V CA -0.433 61.665 62.300 -0.337 0.000 0.857 1032 V CB 1.286 33.029 31.823 -0.134 0.000 0.985 1032 V HN 0.318 nan 8.190 nan 0.000 0.443 1033 F N 4.590 124.662 119.950 0.203 0.000 2.405 1033 F HA 0.657 5.185 4.527 0.001 0.000 0.355 1033 F C 0.500 176.377 175.800 0.128 0.000 1.121 1033 F CA -0.927 57.201 58.000 0.214 0.000 1.112 1033 F CB 1.066 40.128 39.000 0.103 0.000 1.126 1033 F HN 0.243 nan 8.300 nan 0.000 0.481 1034 K N 1.937 122.535 120.400 0.330 0.000 2.375 1034 K HA 0.873 5.193 4.320 0.001 0.000 0.249 1034 K C 0.078 176.786 176.600 0.181 0.000 0.942 1034 K CA -0.721 55.680 56.287 0.190 0.000 0.806 1034 K CB 2.537 35.116 32.500 0.130 0.000 1.227 1034 K HN 0.826 nan 8.250 nan 0.000 0.430 1035 G N 0.932 109.800 108.800 0.114 0.000 2.393 1035 G HA2 0.035 3.995 3.960 0.001 0.000 0.264 1035 G HA3 0.035 3.995 3.960 0.001 0.000 0.264 1035 G C -1.240 173.695 174.900 0.058 0.000 1.221 1035 G CA -0.458 44.702 45.100 0.100 0.000 0.912 1035 G HN 0.446 nan 8.290 nan 0.000 0.483 1036 D N 0.108 120.538 120.400 0.050 0.000 2.356 1036 D HA 0.451 5.092 4.640 0.001 0.000 0.258 1036 D C 1.429 177.736 176.300 0.010 0.000 1.279 1036 D CA 0.643 54.660 54.000 0.028 0.000 1.016 1036 D CB 0.959 41.776 40.800 0.029 0.000 1.107 1036 D HN 0.554 nan 8.370 nan 0.000 0.544 1037 S N -1.327 114.371 115.700 -0.004 0.000 2.589 1037 S HA 0.521 4.991 4.470 0.001 0.000 0.265 1037 S C 0.769 175.343 174.600 -0.043 0.000 1.342 1037 S CA 0.137 58.319 58.200 -0.030 0.000 1.005 1037 S CB 0.764 63.946 63.200 -0.029 0.000 0.909 1037 S HN 0.913 nan 8.310 nan 0.000 0.555 1038 G N 0.242 108.976 108.800 -0.111 0.000 2.725 1038 G HA2 -0.152 3.808 3.960 0.001 0.000 0.220 1038 G HA3 -0.152 3.808 3.960 0.001 0.000 0.220 1038 G C -1.004 173.794 174.900 -0.171 0.000 1.357 1038 G CA -0.409 44.584 45.100 -0.178 0.000 0.866 1038 G HN 0.861 nan 8.290 nan 0.000 0.548 1039 Y N 0.171 120.497 120.300 0.043 0.000 2.309 1039 Y HA 0.544 5.095 4.550 0.001 0.000 0.327 1039 Y C 1.840 177.800 175.900 0.100 0.000 1.172 1039 Y CA -0.203 57.890 58.100 -0.011 0.000 1.280 1039 Y CB 0.888 39.267 38.460 -0.135 0.000 1.234 1039 Y HN 0.474 nan 8.280 nan 0.000 0.512 1040 L N 1.799 123.057 121.223 0.060 0.000 2.265 1040 L HA 0.234 4.575 4.340 0.001 0.000 0.195 1040 L C -0.593 176.322 176.870 0.074 0.000 1.083 1040 L CA 0.451 55.239 54.840 -0.086 0.000 0.798 1040 L CB 0.090 41.829 42.059 -0.533 0.000 0.989 1040 L HN 0.619 nan 8.230 nan 0.000 0.472 1041 F N -2.790 117.271 119.950 0.185 0.000 2.807 1041 F HA 0.384 4.911 4.527 0.000 0.000 0.316 1041 F C -1.194 174.617 175.800 0.018 0.000 1.162 1041 F CA -1.592 56.510 58.000 0.170 0.000 0.910 1041 F CB 0.688 39.696 39.000 0.012 0.000 1.314 1041 F HN -0.188 nan 8.300 nan 0.000 0.454 1042 N N 0.424 119.302 118.700 0.296 0.000 2.417 1042 N HA 0.687 5.427 4.740 0.001 0.000 0.300 1042 N C -1.975 173.694 175.510 0.265 0.000 1.102 1042 N CA -0.895 52.250 53.050 0.159 0.000 0.886 1042 N CB 2.337 40.898 38.487 0.123 0.000 1.203 1042 N HN 0.641 nan 8.380 nan 0.000 0.496 1043 L N 2.373 123.739 121.223 0.239 0.000 2.349 1043 L HA 0.415 4.755 4.340 0.001 0.000 0.278 1043 L C 0.320 177.333 176.870 0.239 0.000 0.996 1043 L CA -0.327 54.648 54.840 0.225 0.000 0.825 1043 L CB 1.323 43.511 42.059 0.215 0.000 1.243 1043 L HN 0.538 nan 8.230 nan 0.000 0.412 1044 N N 4.886 123.673 118.700 0.145 0.000 2.258 1044 N HA 0.112 4.853 4.740 0.001 0.000 0.183 1044 N C -0.724 174.905 175.510 0.199 0.000 1.029 1044 N CA 1.258 54.346 53.050 0.064 0.000 0.857 1044 N CB 0.336 38.675 38.487 -0.246 0.000 1.008 1044 N HN 0.639 nan 8.380 nan 0.000 0.433 1045 W N -0.718 120.623 121.300 0.069 0.000 3.005 1045 W HA 0.448 5.108 4.660 -0.000 0.000 0.343 1045 W C -1.638 174.910 176.519 0.048 0.000 1.243 1045 W CA -1.097 56.254 57.345 0.009 0.000 1.186 1045 W CB -0.005 29.383 29.460 -0.120 0.000 1.453 1045 W HN -0.100 nan 8.180 nan 0.000 0.575 1046 F N -0.488 119.561 119.950 0.165 0.000 2.715 1046 F HA 0.872 5.399 4.527 0.001 0.000 0.318 1046 F C -0.975 174.811 175.800 -0.023 0.000 1.141 1046 F CA -1.041 56.842 58.000 -0.195 0.000 0.950 1046 F CB 1.841 40.551 39.000 -0.483 0.000 1.374 1046 F HN 0.481 nan 8.300 nan 0.000 0.477 1047 T N 0.204 114.650 114.554 -0.179 0.000 2.802 1047 T HA 0.612 4.963 4.350 0.001 0.000 0.311 1047 T C -1.952 172.622 174.700 -0.211 0.000 1.405 1047 T CA -0.633 61.389 62.100 -0.130 0.000 1.016 1047 T CB 1.012 69.901 68.868 0.035 0.000 1.352 1047 T HN 0.539 nan 8.240 nan 0.000 0.498 1048 F N 1.917 121.903 119.950 0.061 0.000 2.440 1048 F HA 0.693 5.220 4.527 0.001 0.000 0.328 1048 F C 0.942 176.909 175.800 0.278 0.000 1.070 1048 F CA -0.478 57.625 58.000 0.171 0.000 1.011 1048 F CB 2.019 41.070 39.000 0.084 0.000 1.226 1048 F HN 0.588 nan 8.300 nan 0.000 0.491 1049 S N -0.337 115.692 115.700 0.547 0.000 2.566 1049 S HA 0.535 5.005 4.470 0.001 0.000 0.298 1049 S C -0.743 174.135 174.600 0.464 0.000 1.083 1049 S CA -1.104 57.363 58.200 0.444 0.000 0.978 1049 S CB 1.829 65.182 63.200 0.256 0.000 1.073 1049 S HN 0.621 nan 8.310 nan 0.000 0.491 1050 E N 0.000 120.341 120.200 0.235 0.000 2.725 1050 E HA 0.000 4.350 4.350 0.001 0.000 0.291 1050 E CA 0.000 56.457 56.400 0.095 0.000 0.976 1050 E CB 0.000 29.610 29.700 -0.150 0.000 0.812 1050 E HN 0.000 nan 8.360 nan 0.000 0.440