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 1azs_1_B DATA FIRST_RESID 879 DATA SEQUENCE HQSYDCVCVM FASIPDFKEF YTESDVNKEG LECLRLLNEI IADFDDLLSK DATA SEQUENCE PKFSGVEKIK TIGSTYMAAT GLSAIXXXXX XXXXXRQYMH IGTMVEFAYA DATA SEQUENCE LVGKLDAINK HSFNDFKLRV GINHGPVIAG VIGAQKPQYD IWGNTVNVAS DATA SEQUENCE RMDSTGVLDK IQVTEETSLI LQTLGYTCTC RGIINVKGKG DLKTYFVNT 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 879 H HA 0.000 nan 4.556 nan 0.000 0.296 879 H C 0.000 175.407 175.328 0.131 0.000 0.993 879 H CA 0.000 56.145 56.048 0.162 0.000 1.023 879 H CB 0.000 29.900 29.762 0.230 0.000 1.292 880 Q N 1.970 121.967 119.800 0.327 0.000 2.385 880 Q HA 0.719 5.059 4.340 -0.000 0.000 0.262 880 Q C -0.920 175.189 176.000 0.182 0.000 1.050 880 Q CA -0.976 54.934 55.803 0.179 0.000 0.903 880 Q CB 2.403 31.157 28.738 0.026 0.000 1.325 880 Q HN 0.696 nan 8.270 nan 0.000 0.485 881 S N -0.667 115.075 115.700 0.070 0.000 2.607 881 S HA 0.705 5.175 4.470 -0.000 0.000 0.303 881 S C -1.247 173.359 174.600 0.011 0.000 1.086 881 S CA -0.580 57.697 58.200 0.129 0.000 0.995 881 S CB 0.745 64.008 63.200 0.105 0.000 1.084 881 S HN 0.571 nan 8.310 nan 0.000 0.507 882 Y N -0.459 119.878 120.300 0.062 0.000 2.634 882 Y HA 0.479 5.029 4.550 0.000 0.000 0.340 882 Y C 0.498 176.437 175.900 0.065 0.000 1.058 882 Y CA -0.983 57.153 58.100 0.060 0.000 1.081 882 Y CB 1.575 40.071 38.460 0.060 0.000 1.295 882 Y HN 0.647 nan 8.280 nan 0.000 0.487 883 D N -0.530 120.025 120.400 0.258 0.000 2.455 883 D HA 0.089 4.729 4.640 -0.000 0.000 0.228 883 D C -0.336 176.092 176.300 0.213 0.000 1.070 883 D CA 0.865 54.976 54.000 0.185 0.000 0.881 883 D CB 0.889 41.773 40.800 0.140 0.000 1.087 883 D HN 0.291 nan 8.370 nan 0.000 0.498 884 C N 2.135 121.590 119.300 0.258 0.000 3.384 884 C HA 0.436 4.896 4.460 -0.000 0.000 0.294 884 C C -0.964 174.242 174.990 0.359 0.000 1.062 884 C CA -0.441 58.774 59.018 0.329 0.000 1.325 884 C CB -0.899 27.083 27.740 0.403 0.000 1.793 884 C HN -0.158 nan 8.230 nan 0.000 0.563 885 V N 3.394 123.448 119.914 0.234 0.000 2.459 885 V HA 0.450 4.570 4.120 -0.000 0.000 0.295 885 V C 0.450 176.614 176.094 0.118 0.000 1.029 885 V CA -0.476 61.911 62.300 0.145 0.000 0.874 885 V CB 1.530 33.329 31.823 -0.040 0.000 0.985 885 V HN 0.806 nan 8.190 nan 0.000 0.438 886 C N 6.718 126.064 119.300 0.077 0.000 2.246 886 C HA 0.684 5.144 4.460 -0.000 0.000 0.329 886 C C 0.048 175.010 174.990 -0.047 0.000 1.221 886 C CA -0.273 58.742 59.018 -0.006 0.000 1.697 886 C CB -0.535 27.126 27.740 -0.131 0.000 2.312 886 C HN 0.704 nan 8.230 nan 0.000 0.509 887 V N 8.267 128.158 119.914 -0.039 0.000 2.532 887 V HA 0.552 4.672 4.120 -0.000 0.000 0.295 887 V C 0.135 176.183 176.094 -0.076 0.000 1.041 887 V CA -0.405 61.838 62.300 -0.094 0.000 0.926 887 V CB 1.610 33.398 31.823 -0.058 0.000 0.992 887 V HN 0.905 nan 8.190 nan 0.000 0.457 888 M N 4.853 124.341 119.600 -0.188 0.000 2.326 888 M HA 0.593 5.073 4.480 -0.000 0.000 0.292 888 M C -2.376 173.754 176.300 -0.284 0.000 1.081 888 M CA -0.352 54.881 55.300 -0.112 0.000 0.919 888 M CB 1.972 34.540 32.600 -0.053 0.000 1.634 888 M HN 0.537 nan 8.290 nan 0.000 0.451 889 F N 3.124 123.075 119.950 0.002 0.000 2.426 889 F HA 0.712 5.239 4.527 -0.000 0.000 0.348 889 F C 0.178 175.999 175.800 0.035 0.000 1.124 889 F CA -0.525 57.486 58.000 0.019 0.000 1.008 889 F CB 2.011 41.012 39.000 0.001 0.000 1.139 889 F HN 0.643 nan 8.300 nan 0.000 0.452 890 A N 2.650 125.592 122.820 0.203 0.000 2.311 890 A HA 0.727 5.047 4.320 -0.000 0.000 0.306 890 A C -0.529 177.156 177.584 0.167 0.000 1.189 890 A CA -0.503 51.616 52.037 0.136 0.000 0.791 890 A CB 0.668 19.699 19.000 0.051 0.000 1.172 890 A HN 0.703 nan 8.150 nan 0.000 0.481 891 S N 1.519 117.297 115.700 0.131 0.000 2.638 891 S HA 0.815 5.285 4.470 -0.000 0.000 0.302 891 S C -0.570 174.081 174.600 0.086 0.000 1.096 891 S CA -0.642 57.626 58.200 0.113 0.000 0.953 891 S CB 1.255 64.519 63.200 0.105 0.000 1.107 891 S HN 0.516 nan 8.310 nan 0.000 0.503 892 I N 2.000 122.608 120.570 0.063 0.000 2.503 892 I HA 0.312 4.482 4.170 -0.000 0.000 0.277 892 I C -2.056 174.131 176.117 0.116 0.000 1.078 892 I CA -2.210 59.129 61.300 0.065 0.000 1.184 892 I CB 1.474 39.442 38.000 -0.053 0.000 1.353 892 I HN 0.477 nan 8.210 nan 0.000 0.490 893 P HA -0.180 nan 4.420 nan 0.000 0.216 893 P C 0.741 178.149 177.300 0.180 0.000 1.153 893 P CA 1.380 64.559 63.100 0.131 0.000 0.858 893 P CB 0.172 31.935 31.700 0.104 0.000 0.789 894 D N -2.270 118.274 120.400 0.241 0.000 2.363 894 D HA -0.053 4.587 4.640 -0.000 0.000 0.226 894 D C 1.458 177.998 176.300 0.400 0.000 1.020 894 D CA 0.315 54.501 54.000 0.309 0.000 0.892 894 D CB -0.537 40.474 40.800 0.351 0.000 0.900 894 D HN 0.190 nan 8.370 nan 0.000 0.531 895 F N 1.999 122.051 119.950 0.169 0.000 2.146 895 F HA -0.091 4.435 4.527 -0.000 0.000 0.298 895 F C 2.216 178.173 175.800 0.263 0.000 1.096 895 F CA 1.140 59.211 58.000 0.117 0.000 1.275 895 F CB 0.153 39.059 39.000 -0.157 0.000 1.008 895 F HN -0.239 nan 8.300 nan 0.000 0.480 896 K N 0.393 120.922 120.400 0.216 0.000 2.152 896 K HA -0.211 4.109 4.320 -0.000 0.000 0.206 896 K C 1.835 178.503 176.600 0.113 0.000 1.048 896 K CA 1.868 58.249 56.287 0.155 0.000 0.933 896 K CB -0.150 32.437 32.500 0.145 0.000 0.721 896 K HN 0.409 nan 8.250 nan 0.000 0.447 897 E N -0.218 120.054 120.200 0.119 0.000 2.047 897 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 897 E C 1.805 178.450 176.600 0.074 0.000 0.987 897 E CA 1.265 57.724 56.400 0.098 0.000 0.799 897 E CB -0.261 29.510 29.700 0.119 0.000 0.752 897 E HN 0.301 nan 8.360 nan 0.000 0.449 898 F N 1.169 121.079 119.950 -0.067 0.000 2.161 898 F HA -0.193 4.334 4.527 -0.000 0.000 0.300 898 F C 0.850 176.526 175.800 -0.206 0.000 1.089 898 F CA 0.806 58.729 58.000 -0.129 0.000 1.282 898 F CB -0.234 38.698 39.000 -0.113 0.000 1.010 898 F HN -0.051 nan 8.300 nan 0.000 0.485 899 Y N 2.136 122.220 120.300 -0.360 0.000 2.632 899 Y HA 0.257 4.807 4.550 0.000 0.000 0.329 899 Y C -0.208 175.549 175.900 -0.238 0.000 1.174 899 Y CA 0.263 58.167 58.100 -0.327 0.000 1.469 899 Y CB 0.123 38.487 38.460 -0.160 0.000 1.242 899 Y HN -0.066 nan 8.280 nan 0.000 0.540 900 T N 6.004 120.003 114.554 -0.925 0.000 2.900 900 T HA 0.352 4.702 4.350 -0.000 0.000 0.303 900 T C -1.463 172.810 174.700 -0.712 0.000 1.142 900 T CA -1.025 60.707 62.100 -0.612 0.000 1.007 900 T CB 1.534 70.123 68.868 -0.464 0.000 1.156 900 T HN 0.508 nan 8.240 nan 0.000 0.490 901 E N 1.460 121.431 120.200 -0.381 0.000 2.216 901 E HA 0.635 4.985 4.350 -0.000 0.000 0.260 901 E C -0.821 175.683 176.600 -0.160 0.000 0.880 901 E CA -0.667 55.582 56.400 -0.252 0.000 0.765 901 E CB 1.751 31.379 29.700 -0.121 0.000 1.174 901 E HN 0.701 nan 8.360 nan 0.000 0.417 902 S N 1.360 116.975 115.700 -0.142 0.000 2.656 902 S HA 0.284 4.754 4.470 -0.000 0.000 0.273 902 S C 0.071 174.626 174.600 -0.074 0.000 1.168 902 S CA -0.815 57.325 58.200 -0.099 0.000 0.817 902 S CB 1.309 64.443 63.200 -0.109 0.000 1.146 902 S HN 0.305 nan 8.310 nan 0.000 0.475 903 D N 0.844 121.211 120.400 -0.055 0.000 2.149 903 D HA -0.040 4.600 4.640 -0.000 0.000 0.201 903 D C 2.120 178.396 176.300 -0.040 0.000 0.972 903 D CA 1.148 55.125 54.000 -0.039 0.000 0.835 903 D CB -0.496 40.286 40.800 -0.030 0.000 0.966 903 D HN 0.336 nan 8.370 nan 0.000 0.476 904 V N 2.339 122.223 119.914 -0.049 0.000 2.343 904 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 904 V C 1.407 177.473 176.094 -0.046 0.000 1.051 904 V CA 1.827 64.100 62.300 -0.045 0.000 1.036 904 V CB -0.821 30.970 31.823 -0.053 0.000 0.654 904 V HN 0.253 nan 8.190 nan 0.000 0.451 905 N N -0.715 117.944 118.700 -0.070 0.000 2.376 905 N HA 0.037 4.777 4.740 -0.000 0.000 0.249 905 N C 0.237 175.716 175.510 -0.052 0.000 1.140 905 N CA -0.291 52.717 53.050 -0.069 0.000 0.870 905 N CB -0.208 38.203 38.487 -0.126 0.000 1.124 905 N HN 0.245 nan 8.380 nan 0.000 0.505 906 K N 0.711 121.090 120.400 -0.034 0.000 3.077 906 K HA -0.228 4.092 4.320 -0.000 0.000 0.264 906 K C -0.617 175.973 176.600 -0.017 0.000 1.008 906 K CA 0.946 57.224 56.287 -0.015 0.000 0.740 906 K CB -2.028 30.475 32.500 0.005 0.000 1.273 906 K HN 0.618 nan 8.250 nan 0.000 0.477 907 E N -1.651 118.523 120.200 -0.043 0.000 2.320 907 E HA -0.214 4.136 4.350 -0.000 0.000 0.234 907 E C 0.823 177.392 176.600 -0.053 0.000 1.183 907 E CA 1.569 57.942 56.400 -0.046 0.000 0.713 907 E CB -1.718 27.979 29.700 -0.006 0.000 1.226 907 E HN 0.811 nan 8.360 nan 0.000 0.382 908 G N -1.291 107.423 108.800 -0.144 0.000 2.175 908 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.244 908 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.244 908 G C 0.755 175.678 174.900 0.037 0.000 0.982 908 G CA 0.321 45.283 45.100 -0.230 0.000 0.641 908 G HN 0.441 nan 8.290 nan 0.000 0.527 909 L N 0.454 121.707 121.223 0.050 0.000 2.131 909 L HA 0.252 4.592 4.340 -0.000 0.000 0.206 909 L C 2.519 179.454 176.870 0.108 0.000 1.087 909 L CA 2.257 57.157 54.840 0.099 0.000 0.767 909 L CB -0.143 41.957 42.059 0.067 0.000 0.917 909 L HN 0.164 nan 8.230 nan 0.000 0.441 910 E N -0.611 119.629 120.200 0.067 0.000 2.265 910 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 910 E C 2.283 178.996 176.600 0.187 0.000 0.996 910 E CA 1.269 57.727 56.400 0.098 0.000 0.832 910 E CB -0.723 29.012 29.700 0.058 0.000 0.756 910 E HN 0.595 nan 8.360 nan 0.000 0.491 911 C N 0.390 119.800 119.300 0.184 0.000 2.489 911 C HA -0.029 4.431 4.460 -0.000 0.000 0.279 911 C C 2.777 178.091 174.990 0.541 0.000 1.266 911 C CA 0.217 59.472 59.018 0.395 0.000 1.707 911 C CB -1.160 26.689 27.740 0.181 0.000 2.059 911 C HN 0.367 nan 8.230 nan 0.000 0.481 912 L N 0.706 122.189 121.223 0.433 0.000 2.187 912 L HA -0.176 4.164 4.340 -0.000 0.000 0.213 912 L C 2.813 179.802 176.870 0.198 0.000 1.100 912 L CA 1.352 56.381 54.840 0.316 0.000 0.765 912 L CB -0.796 41.401 42.059 0.229 0.000 0.904 912 L HN 0.396 nan 8.230 nan 0.000 0.437 913 R N 0.432 121.045 120.500 0.188 0.000 2.081 913 R HA -0.209 4.131 4.340 -0.000 0.000 0.235 913 R C 2.334 178.705 176.300 0.119 0.000 1.131 913 R CA 1.510 57.686 56.100 0.126 0.000 0.960 913 R CB -0.212 30.158 30.300 0.116 0.000 0.856 913 R HN 0.220 nan 8.270 nan 0.000 0.436 914 L N 0.909 122.251 121.223 0.198 0.000 2.056 914 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 914 L C 2.072 178.966 176.870 0.040 0.000 1.078 914 L CA 1.439 56.376 54.840 0.161 0.000 0.749 914 L CB -0.654 41.566 42.059 0.269 0.000 0.901 914 L HN 0.246 nan 8.230 nan 0.000 0.433 915 L N 0.017 121.262 121.223 0.038 0.000 2.127 915 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 915 L C 2.218 178.956 176.870 -0.220 0.000 1.089 915 L CA 1.942 56.620 54.840 -0.270 0.000 0.757 915 L CB -1.065 40.752 42.059 -0.404 0.000 0.899 915 L HN 0.499 nan 8.230 nan 0.000 0.434 916 N N -0.674 117.970 118.700 -0.094 0.000 2.142 916 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 916 N C 1.711 177.162 175.510 -0.099 0.000 1.023 916 N CA 1.341 54.345 53.050 -0.076 0.000 0.852 916 N CB -0.014 38.463 38.487 -0.017 0.000 0.998 916 N HN 0.325 nan 8.380 nan 0.000 0.424 917 E N 0.074 120.223 120.200 -0.085 0.000 2.150 917 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 917 E C 2.026 178.519 176.600 -0.178 0.000 0.985 917 E CA 0.599 56.945 56.400 -0.090 0.000 0.814 917 E CB -0.089 29.584 29.700 -0.045 0.000 0.752 917 E HN 0.564 nan 8.360 nan 0.000 0.466 918 I N 0.608 121.004 120.570 -0.291 0.000 2.235 918 I HA -0.190 3.980 4.170 -0.000 0.000 0.241 918 I C 2.424 178.051 176.117 -0.816 0.000 1.085 918 I CA 0.755 61.714 61.300 -0.568 0.000 1.378 918 I CB -0.193 37.418 38.000 -0.649 0.000 1.076 918 I HN -0.005 nan 8.210 nan 0.000 0.415 919 I N 0.923 121.164 120.570 -0.549 0.000 2.286 919 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 919 I C 2.767 178.815 176.117 -0.114 0.000 1.115 919 I CA 1.288 62.392 61.300 -0.327 0.000 1.392 919 I CB -0.484 37.445 38.000 -0.117 0.000 1.065 919 I HN 0.201 nan 8.210 nan 0.000 0.418 920 A N 0.215 122.970 122.820 -0.108 0.000 1.898 920 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 920 A C 2.012 179.596 177.584 0.000 0.000 1.181 920 A CA 1.942 53.966 52.037 -0.021 0.000 0.620 920 A CB -0.554 18.430 19.000 -0.027 0.000 0.819 920 A HN 0.315 nan 8.150 nan 0.000 0.442 921 D N -1.227 119.137 120.400 -0.060 0.000 2.218 921 D HA -0.095 4.545 4.640 -0.000 0.000 0.204 921 D C 1.442 177.846 176.300 0.174 0.000 0.976 921 D CA 0.898 54.910 54.000 0.019 0.000 0.853 921 D CB -0.192 40.592 40.800 -0.027 0.000 0.939 921 D HN 0.363 nan 8.370 nan 0.000 0.481 922 F N 0.853 120.707 119.950 -0.160 0.000 2.234 922 F HA -0.007 4.520 4.527 -0.000 0.000 0.296 922 F C 2.125 177.867 175.800 -0.095 0.000 1.089 922 F CA 0.521 58.345 58.000 -0.294 0.000 1.343 922 F CB -0.753 37.847 39.000 -0.667 0.000 1.040 922 F HN -0.059 nan 8.300 nan 0.000 0.498 923 D N 0.226 120.771 120.400 0.241 0.000 2.178 923 D HA -0.141 4.499 4.640 -0.000 0.000 0.202 923 D C 1.702 178.113 176.300 0.186 0.000 0.974 923 D CA 1.033 55.185 54.000 0.253 0.000 0.841 923 D CB -0.362 40.557 40.800 0.199 0.000 0.953 923 D HN 0.179 nan 8.370 nan 0.000 0.478 924 D N 0.377 120.860 120.400 0.138 0.000 2.190 924 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 924 D C 2.221 178.609 176.300 0.145 0.000 0.992 924 D CA 0.358 54.428 54.000 0.116 0.000 0.854 924 D CB -0.207 40.644 40.800 0.085 0.000 0.936 924 D HN 0.284 nan 8.370 nan 0.000 0.462 925 L N 0.166 121.485 121.223 0.160 0.000 2.201 925 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 925 L C 2.357 179.462 176.870 0.391 0.000 1.105 925 L CA 0.408 55.385 54.840 0.229 0.000 0.775 925 L CB -0.299 41.769 42.059 0.015 0.000 0.913 925 L HN 0.049 nan 8.230 nan 0.000 0.440 926 L N -1.147 120.275 121.223 0.332 0.000 2.265 926 L HA -0.141 4.199 4.340 -0.000 0.000 0.215 926 L C 2.204 179.202 176.870 0.214 0.000 1.117 926 L CA 0.693 55.705 54.840 0.285 0.000 0.782 926 L CB -0.459 41.718 42.059 0.197 0.000 0.914 926 L HN 0.147 nan 8.230 nan 0.000 0.441 927 S N -1.110 114.697 115.700 0.178 0.000 2.603 927 S HA 0.057 4.527 4.470 -0.000 0.000 0.220 927 S C 0.641 175.309 174.600 0.113 0.000 0.967 927 S CA 0.182 58.455 58.200 0.121 0.000 0.920 927 S CB -0.087 63.168 63.200 0.091 0.000 0.773 927 S HN 0.279 nan 8.310 nan 0.000 0.529 928 K N 1.959 122.457 120.400 0.163 0.000 2.298 928 K HA 0.153 4.473 4.320 -0.000 0.000 0.280 928 K C -2.016 174.608 176.600 0.039 0.000 1.032 928 K CA -1.866 54.475 56.287 0.090 0.000 0.958 928 K CB 0.608 33.167 32.500 0.098 0.000 0.978 928 K HN -0.118 nan 8.250 nan 0.000 0.472 929 P HA -0.255 nan 4.420 nan 0.000 0.216 929 P C 0.736 177.996 177.300 -0.066 0.000 1.150 929 P CA 1.531 64.616 63.100 -0.026 0.000 0.843 929 P CB 0.153 31.831 31.700 -0.036 0.000 0.787 930 K N -1.854 118.431 120.400 -0.191 0.000 2.365 930 K HA -0.015 4.305 4.320 -0.000 0.000 0.199 930 K C 0.580 177.011 176.600 -0.282 0.000 1.045 930 K CA 1.139 57.239 56.287 -0.311 0.000 0.962 930 K CB -0.537 31.658 32.500 -0.508 0.000 0.759 930 K HN 0.062 nan 8.250 nan 0.000 0.469 931 F N 1.862 121.871 119.950 0.097 0.000 2.708 931 F HA 0.215 4.742 4.527 -0.000 0.000 0.300 931 F C 1.325 177.150 175.800 0.042 0.000 1.118 931 F CA -1.012 57.054 58.000 0.111 0.000 1.307 931 F CB 0.480 39.633 39.000 0.255 0.000 0.986 931 F HN 0.085 nan 8.300 nan 0.000 0.522 932 S N -1.274 114.517 115.700 0.152 0.000 2.515 932 S HA -0.018 4.452 4.470 -0.000 0.000 0.231 932 S C 2.145 176.780 174.600 0.057 0.000 0.987 932 S CA 0.882 59.133 58.200 0.086 0.000 0.936 932 S CB -0.500 62.729 63.200 0.049 0.000 0.766 932 S HN 0.355 nan 8.310 nan 0.000 0.528 933 G N 0.795 109.639 108.800 0.074 0.000 2.777 933 G HA2 0.277 4.237 3.960 -0.000 0.000 0.211 933 G HA3 0.277 4.237 3.960 -0.000 0.000 0.211 933 G C 0.263 175.157 174.900 -0.009 0.000 1.149 933 G CA -0.131 44.994 45.100 0.041 0.000 0.785 933 G HN 0.433 nan 8.290 nan 0.000 0.536 934 V N 0.981 120.869 119.914 -0.044 0.000 2.508 934 V HA 0.317 4.437 4.120 -0.000 0.000 0.281 934 V C -0.306 175.677 176.094 -0.186 0.000 1.041 934 V CA -0.404 61.761 62.300 -0.224 0.000 1.016 934 V CB 1.364 32.851 31.823 -0.559 0.000 0.984 934 V HN 0.244 nan 8.190 nan 0.000 0.478 935 E N 4.263 124.345 120.200 -0.198 0.000 2.145 935 E HA 0.291 4.641 4.350 -0.000 0.000 0.262 935 E C -0.275 176.211 176.600 -0.190 0.000 0.883 935 E CA -0.528 55.784 56.400 -0.146 0.000 0.748 935 E CB 1.020 30.662 29.700 -0.098 0.000 1.140 935 E HN 0.585 nan 8.360 nan 0.000 0.417 936 K N 5.707 126.005 120.400 -0.170 0.000 2.379 936 K HA 0.073 4.393 4.320 -0.000 0.000 0.284 936 K C 0.427 176.900 176.600 -0.211 0.000 1.044 936 K CA -0.236 55.907 56.287 -0.239 0.000 0.974 936 K CB 0.425 32.810 32.500 -0.191 0.000 0.962 936 K HN 0.574 nan 8.250 nan 0.000 0.474 937 I N 3.134 123.537 120.570 -0.278 0.000 2.556 937 I HA -0.010 4.160 4.170 -0.000 0.000 0.251 937 I C 0.785 176.776 176.117 -0.209 0.000 1.105 937 I CA 0.991 62.161 61.300 -0.217 0.000 1.436 937 I CB -0.953 36.876 38.000 -0.285 0.000 1.139 937 I HN 0.748 nan 8.210 nan 0.000 0.438 938 K N 1.406 121.637 120.400 -0.281 0.000 2.886 938 K HA 0.175 4.495 4.320 -0.000 0.000 0.291 938 K C -1.180 175.261 176.600 -0.266 0.000 1.057 938 K CA -0.442 55.712 56.287 -0.222 0.000 0.797 938 K CB 1.290 33.706 32.500 -0.140 0.000 1.490 938 K HN 0.026 nan 8.250 nan 0.000 0.365 939 T N -0.660 113.798 114.554 -0.159 0.000 2.807 939 T HA 0.691 5.041 4.350 -0.000 0.000 0.279 939 T C -0.241 174.433 174.700 -0.043 0.000 0.993 939 T CA -0.749 61.295 62.100 -0.094 0.000 0.970 939 T CB 0.526 69.370 68.868 -0.040 0.000 0.950 939 T HN 0.384 nan 8.240 nan 0.000 0.441 940 I N 3.473 124.042 120.570 -0.002 0.000 2.359 940 I HA 0.590 4.760 4.170 -0.000 0.000 0.284 940 I C 1.297 177.416 176.117 0.004 0.000 1.018 940 I CA 0.260 61.568 61.300 0.013 0.000 1.173 940 I CB 0.673 38.706 38.000 0.055 0.000 1.326 940 I HN 1.147 nan 8.210 nan 0.000 0.462 941 G N 5.112 113.899 108.800 -0.022 0.000 2.677 941 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.321 941 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.321 941 G C 0.612 175.461 174.900 -0.085 0.000 1.181 941 G CA 0.574 45.649 45.100 -0.042 0.000 0.965 941 G HN 0.895 nan 8.290 nan 0.000 0.548 942 S N -0.404 115.244 115.700 -0.087 0.000 2.624 942 S HA 0.589 5.059 4.470 -0.000 0.000 0.246 942 S C 0.015 174.589 174.600 -0.042 0.000 1.072 942 S CA 0.781 58.877 58.200 -0.174 0.000 1.045 942 S CB 0.840 63.822 63.200 -0.363 0.000 0.851 942 S HN 0.869 nan 8.310 nan 0.000 0.480 943 T N 2.286 116.863 114.554 0.038 0.000 2.779 943 T HA 0.401 4.751 4.350 -0.000 0.000 0.280 943 T C -1.430 173.371 174.700 0.168 0.000 0.987 943 T CA -0.316 61.862 62.100 0.129 0.000 0.966 943 T CB 0.795 69.757 68.868 0.156 0.000 0.933 943 T HN 0.404 nan 8.240 nan 0.000 0.442 944 Y N 3.986 124.328 120.300 0.071 0.000 2.341 944 Y HA 0.563 5.113 4.550 0.000 0.000 0.340 944 Y C -0.058 175.805 175.900 -0.063 0.000 0.997 944 Y CA -0.854 57.274 58.100 0.047 0.000 1.149 944 Y CB 0.896 39.447 38.460 0.151 0.000 1.171 944 Y HN 0.529 nan 8.280 nan 0.000 0.494 945 M N 6.278 125.658 119.600 -0.366 0.000 2.181 945 M HA 0.779 5.259 4.480 -0.000 0.000 0.323 945 M C -1.769 174.222 176.300 -0.515 0.000 1.004 945 M CA -0.383 54.590 55.300 -0.544 0.000 0.941 945 M CB 0.844 33.062 32.600 -0.636 0.000 1.579 945 M HN 0.760 nan 8.290 nan 0.000 0.427 946 A N 3.741 126.306 122.820 -0.425 0.000 2.556 946 A HA 1.012 5.332 4.320 -0.000 0.000 0.294 946 A C -1.804 175.589 177.584 -0.318 0.000 1.091 946 A CA -0.535 51.292 52.037 -0.350 0.000 0.704 946 A CB 1.802 20.620 19.000 -0.302 0.000 1.300 946 A HN 1.026 nan 8.150 nan 0.000 0.406 947 A N 0.250 122.905 122.820 -0.275 0.000 2.475 947 A HA 0.906 5.226 4.320 -0.000 0.000 0.301 947 A C -0.265 177.223 177.584 -0.159 0.000 1.059 947 A CA 0.052 51.965 52.037 -0.207 0.000 0.710 947 A CB 1.358 20.237 19.000 -0.202 0.000 1.288 947 A HN 1.942 nan 8.150 nan 0.000 0.408 948 T N -1.472 113.036 114.554 -0.077 0.000 2.856 948 T HA 0.662 5.012 4.350 -0.000 0.000 0.283 948 T C 0.642 175.425 174.700 0.140 0.000 1.008 948 T CA 0.093 62.205 62.100 0.020 0.000 0.997 948 T CB 1.399 70.312 68.868 0.076 0.000 0.992 948 T HN 2.527 nan 8.240 nan 0.000 0.454 949 G N 1.512 110.351 108.800 0.065 0.000 2.135 949 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.183 949 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.183 949 G C 0.366 175.214 174.900 -0.086 0.000 1.004 949 G CA 0.077 45.171 45.100 -0.010 0.000 0.677 949 G HN 0.750 nan 8.290 nan 0.000 0.512 950 L N 0.204 121.349 121.223 -0.130 0.000 2.354 950 L HA 0.166 4.506 4.340 -0.000 0.000 0.212 950 L C 2.222 179.135 176.870 0.073 0.000 1.091 950 L CA 1.185 55.890 54.840 -0.226 0.000 0.828 950 L CB 0.098 42.039 42.059 -0.197 0.000 0.973 950 L HN 0.209 nan 8.230 nan 0.000 0.461 951 S N 0.469 116.191 115.700 0.036 0.000 2.803 951 S HA 0.329 4.799 4.470 -0.000 0.000 0.228 951 S C 0.641 175.276 174.600 0.058 0.000 0.953 951 S CA 0.068 58.298 58.200 0.050 0.000 0.983 951 S CB -0.233 62.974 63.200 0.011 0.000 0.784 951 S HN 0.350 nan 8.310 nan 0.000 0.498 952 A N 0.863 123.746 122.820 0.105 0.000 2.624 952 A HA 0.817 5.137 4.320 -0.000 0.000 0.267 952 A C 0.073 177.722 177.584 0.108 0.000 1.282 952 A CA -0.723 51.356 52.037 0.070 0.000 0.934 952 A CB 0.104 19.111 19.000 0.012 0.000 1.510 952 A HN 0.221 nan 8.150 nan 0.000 0.477 965 Q N 0.295 120.019 119.800 -0.125 0.000 2.050 965 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 965 Q C 0.394 176.329 176.000 -0.108 0.000 0.980 965 Q CA 1.803 57.458 55.803 -0.246 0.000 0.840 965 Q CB 0.146 28.564 28.738 -0.533 0.000 0.898 965 Q HN 0.300 nan 8.270 nan 0.000 0.424 966 Y N -0.447 119.925 120.300 0.120 0.000 2.583 966 Y HA 0.118 4.668 4.550 -0.000 0.000 0.294 966 Y C 1.288 177.254 175.900 0.111 0.000 1.170 966 Y CA -0.079 58.096 58.100 0.125 0.000 1.265 966 Y CB -0.109 38.334 38.460 -0.029 0.000 1.119 966 Y HN 0.258 nan 8.280 nan 0.000 0.522 967 M N 0.888 120.657 119.600 0.283 0.000 2.460 967 M HA -0.169 4.311 4.480 -0.000 0.000 0.263 967 M C 1.725 178.157 176.300 0.220 0.000 1.071 967 M CA 1.822 57.243 55.300 0.202 0.000 1.096 967 M CB -0.432 32.250 32.600 0.137 0.000 1.408 967 M HN 0.515 nan 8.290 nan 0.000 0.463 968 H N -0.528 118.592 119.070 0.083 0.000 2.502 968 H HA 0.060 4.616 4.556 -0.000 0.000 0.283 968 H C 1.907 177.269 175.328 0.058 0.000 1.015 968 H CA 0.861 56.950 56.048 0.069 0.000 1.298 968 H CB -1.177 28.615 29.762 0.051 0.000 1.411 968 H HN 0.467 nan 8.280 nan 0.000 0.556 969 I N 1.136 121.474 120.570 -0.387 0.000 2.286 969 I HA -0.086 4.084 4.170 -0.000 0.000 0.245 969 I C 2.818 178.868 176.117 -0.111 0.000 1.104 969 I CA 1.113 62.214 61.300 -0.332 0.000 1.397 969 I CB -0.414 37.335 38.000 -0.418 0.000 1.072 969 I HN 0.365 nan 8.210 nan 0.000 0.417 970 G N 0.160 108.962 108.800 0.004 0.000 2.432 970 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 970 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 970 G C 1.639 176.655 174.900 0.193 0.000 1.135 970 G CA 1.238 46.419 45.100 0.135 0.000 0.767 970 G HN 0.262 nan 8.290 nan 0.000 0.550 971 T N 0.975 115.634 114.554 0.175 0.000 2.708 971 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 971 T C 2.313 177.167 174.700 0.257 0.000 1.037 971 T CA 1.527 63.783 62.100 0.260 0.000 1.146 971 T CB -0.203 68.805 68.868 0.234 0.000 0.865 971 T HN 0.205 nan 8.240 nan 0.000 0.435 972 M N 1.123 120.789 119.600 0.110 0.000 2.149 972 M HA -0.068 4.412 4.480 -0.000 0.000 0.261 972 M C 2.048 178.411 176.300 0.105 0.000 1.064 972 M CA 1.298 56.629 55.300 0.052 0.000 1.102 972 M CB -0.574 32.005 32.600 -0.036 0.000 1.369 972 M HN 0.069 nan 8.290 nan 0.000 0.408 973 V N -0.003 119.969 119.914 0.095 0.000 2.307 973 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 973 V C 2.337 178.613 176.094 0.303 0.000 1.045 973 V CA 1.707 64.074 62.300 0.112 0.000 1.024 973 V CB -0.895 30.922 31.823 -0.010 0.000 0.651 973 V HN 0.387 nan 8.190 nan 0.000 0.449 974 E N -0.362 120.075 120.200 0.395 0.000 2.160 974 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 974 E C 1.931 178.759 176.600 0.380 0.000 0.991 974 E CA 1.341 58.030 56.400 0.482 0.000 0.810 974 E CB -0.420 29.593 29.700 0.521 0.000 0.742 974 E HN 0.642 nan 8.360 nan 0.000 0.466 975 F N 1.182 121.116 119.950 -0.026 0.000 2.163 975 F HA -0.079 4.448 4.527 0.000 0.000 0.297 975 F C 2.253 177.842 175.800 -0.351 0.000 1.094 975 F CA 1.215 58.872 58.000 -0.571 0.000 1.290 975 F CB -0.309 38.319 39.000 -0.619 0.000 1.017 975 F HN -0.006 nan 8.300 nan 0.000 0.483 976 A N -0.475 122.264 122.820 -0.135 0.000 1.883 976 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 976 A C 2.045 179.423 177.584 -0.344 0.000 1.186 976 A CA 1.903 53.780 52.037 -0.267 0.000 0.624 976 A CB -1.596 17.270 19.000 -0.224 0.000 0.822 976 A HN 0.509 nan 8.150 nan 0.000 0.444 977 Y N -0.016 120.207 120.300 -0.129 0.000 2.165 977 Y HA -0.144 4.406 4.550 -0.000 0.000 0.286 977 Y C 2.931 178.729 175.900 -0.170 0.000 1.155 977 Y CA 0.973 59.018 58.100 -0.093 0.000 1.164 977 Y CB -0.633 37.832 38.460 0.007 0.000 0.978 977 Y HN 0.342 nan 8.280 nan 0.000 0.513 978 A N 0.151 122.908 122.820 -0.105 0.000 1.883 978 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 978 A C 2.283 179.603 177.584 -0.439 0.000 1.186 978 A CA 1.792 53.682 52.037 -0.244 0.000 0.624 978 A CB -1.108 17.640 19.000 -0.421 0.000 0.822 978 A HN 0.473 nan 8.150 nan 0.000 0.444 979 L N -0.600 120.190 121.223 -0.722 0.000 2.046 979 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 979 L C 2.567 179.135 176.870 -0.503 0.000 1.077 979 L CA 1.257 55.524 54.840 -0.956 0.000 0.747 979 L CB -0.782 40.555 42.059 -1.203 0.000 0.896 979 L HN 0.258 nan 8.230 nan 0.000 0.432 980 V N 0.502 120.231 119.914 -0.307 0.000 2.287 980 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 980 V C 2.656 178.721 176.094 -0.049 0.000 1.053 980 V CA 2.154 64.377 62.300 -0.127 0.000 1.027 980 V CB -1.314 30.454 31.823 -0.092 0.000 0.646 980 V HN 0.595 nan 8.190 nan 0.000 0.447 981 G N -0.493 108.278 108.800 -0.049 0.000 2.418 981 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 981 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 981 G C 1.667 176.573 174.900 0.009 0.000 1.158 981 G CA 0.600 45.695 45.100 -0.008 0.000 0.771 981 G HN 0.370 nan 8.290 nan 0.000 0.545 982 K N -0.175 120.223 120.400 -0.004 0.000 2.057 982 K HA 0.030 4.350 4.320 -0.000 0.000 0.206 982 K C 2.385 179.083 176.600 0.163 0.000 1.050 982 K CA 0.548 56.889 56.287 0.090 0.000 0.935 982 K CB -0.673 31.918 32.500 0.152 0.000 0.715 982 K HN 0.321 nan 8.250 nan 0.000 0.439 983 L N 2.218 123.563 121.223 0.202 0.000 2.131 983 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 983 L C 1.498 178.442 176.870 0.123 0.000 1.092 983 L CA 1.841 56.805 54.840 0.207 0.000 0.759 983 L CB -0.532 41.668 42.059 0.234 0.000 0.903 983 L HN 0.101 nan 8.230 nan 0.000 0.435 984 D N -0.371 120.073 120.400 0.073 0.000 2.144 984 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 984 D C 2.161 178.468 176.300 0.012 0.000 0.978 984 D CA 1.357 55.376 54.000 0.032 0.000 0.833 984 D CB 0.018 40.826 40.800 0.014 0.000 0.961 984 D HN 0.473 nan 8.370 nan 0.000 0.470 985 A N 1.200 124.043 122.820 0.038 0.000 1.898 985 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 985 A C 2.202 179.841 177.584 0.092 0.000 1.181 985 A CA 0.733 52.801 52.037 0.052 0.000 0.620 985 A CB -0.414 18.638 19.000 0.085 0.000 0.819 985 A HN 0.103 nan 8.150 nan 0.000 0.442 986 I N 0.788 121.413 120.570 0.093 0.000 2.179 986 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 986 I C 1.978 178.124 176.117 0.049 0.000 1.088 986 I CA 1.413 62.772 61.300 0.097 0.000 1.357 986 I CB -1.693 36.362 38.000 0.092 0.000 1.051 986 I HN 0.317 nan 8.210 nan 0.000 0.409 987 N N 1.248 119.955 118.700 0.013 0.000 2.069 987 N HA -0.234 4.506 4.740 -0.000 0.000 0.191 987 N C 1.814 177.210 175.510 -0.190 0.000 1.031 987 N CA 1.261 54.264 53.050 -0.079 0.000 0.852 987 N CB -0.431 38.014 38.487 -0.070 0.000 1.018 987 N HN 0.228 nan 8.380 nan 0.000 0.423 988 K N 0.479 120.741 120.400 -0.230 0.000 2.059 988 K HA -0.154 4.166 4.320 -0.000 0.000 0.212 988 K C 1.626 177.840 176.600 -0.643 0.000 1.050 988 K CA 1.657 57.689 56.287 -0.425 0.000 0.927 988 K CB -0.323 31.884 32.500 -0.488 0.000 0.714 988 K HN 0.479 nan 8.250 nan 0.000 0.447 989 H N -1.878 117.015 119.070 -0.294 0.000 2.525 989 H HA 0.124 4.680 4.556 -0.000 0.000 0.275 989 H C 1.434 176.590 175.328 -0.287 0.000 0.984 989 H CA 1.001 56.860 56.048 -0.316 0.000 1.264 989 H CB 0.417 30.100 29.762 -0.132 0.000 1.432 989 H HN 0.280 nan 8.280 nan 0.000 0.549 990 S N -0.373 115.274 115.700 -0.088 0.000 2.556 990 S HA 0.018 4.488 4.470 -0.000 0.000 0.216 990 S C 0.232 174.924 174.600 0.153 0.000 0.970 990 S CA -0.494 57.748 58.200 0.070 0.000 0.912 990 S CB -0.545 62.693 63.200 0.064 0.000 0.790 990 S HN 0.352 nan 8.310 nan 0.000 0.504 991 F N 1.184 121.113 119.950 -0.035 0.000 3.090 991 F HA -0.197 4.330 4.527 -0.000 0.000 0.282 991 F C 0.680 176.411 175.800 -0.115 0.000 0.923 991 F CA 0.485 58.449 58.000 -0.059 0.000 0.977 991 F CB -2.298 36.687 39.000 -0.025 0.000 0.954 991 F HN 0.377 nan 8.300 nan 0.000 0.695 992 N N 0.236 118.870 118.700 -0.109 0.000 2.906 992 N HA 0.481 5.221 4.740 -0.000 0.000 0.327 992 N C -0.818 174.491 175.510 -0.334 0.000 1.344 992 N CA -0.269 52.585 53.050 -0.327 0.000 0.823 992 N CB 1.592 39.647 38.487 -0.719 0.000 1.351 992 N HN 0.085 nan 8.380 nan 0.000 0.604 993 D N 0.067 120.170 120.400 -0.494 0.000 2.978 993 D HA 0.231 4.871 4.640 -0.000 0.000 0.268 993 D C -1.394 174.770 176.300 -0.228 0.000 1.252 993 D CA -0.270 53.569 54.000 -0.267 0.000 0.771 993 D CB -0.620 40.095 40.800 -0.141 0.000 1.361 993 D HN 0.163 nan 8.370 nan 0.000 0.558 994 F N 1.522 121.472 119.950 -0.000 0.000 2.412 994 F HA 0.401 4.928 4.527 0.000 0.000 0.348 994 F C 1.186 177.000 175.800 0.024 0.000 1.102 994 F CA -0.249 57.766 58.000 0.024 0.000 1.196 994 F CB 0.782 39.801 39.000 0.033 0.000 1.144 994 F HN -0.206 nan 8.300 nan 0.000 0.541 995 K N 3.045 123.580 120.400 0.224 0.000 2.208 995 K HA 0.547 4.867 4.320 -0.000 0.000 0.247 995 K C -1.069 175.598 176.600 0.111 0.000 0.953 995 K CA -1.017 55.342 56.287 0.121 0.000 0.837 995 K CB 2.623 35.164 32.500 0.070 0.000 1.131 995 K HN 0.481 nan 8.250 nan 0.000 0.431 996 L N 1.330 122.588 121.223 0.059 0.000 2.325 996 L HA 0.421 4.761 4.340 -0.000 0.000 0.279 996 L C -0.213 176.664 176.870 0.013 0.000 1.054 996 L CA -0.171 54.691 54.840 0.036 0.000 0.804 996 L CB 1.035 43.084 42.059 -0.016 0.000 1.200 996 L HN 0.492 nan 8.230 nan 0.000 0.436 997 R N 3.548 124.067 120.500 0.030 0.000 2.439 997 R HA 0.708 5.048 4.340 -0.000 0.000 0.310 997 R C -1.864 174.461 176.300 0.042 0.000 0.955 997 R CA -0.556 55.562 56.100 0.030 0.000 0.853 997 R CB 1.451 31.780 30.300 0.048 0.000 1.171 997 R HN 0.534 nan 8.270 nan 0.000 0.449 998 V N 2.470 122.403 119.914 0.031 0.000 2.680 998 V HA 0.734 4.854 4.120 -0.000 0.000 0.309 998 V C 0.157 176.296 176.094 0.075 0.000 1.052 998 V CA -0.791 61.533 62.300 0.040 0.000 0.908 998 V CB 2.063 33.867 31.823 -0.033 0.000 1.001 998 V HN 0.912 nan 8.190 nan 0.000 0.431 999 G N 3.727 112.591 108.800 0.106 0.000 2.723 999 G HA2 0.768 4.728 3.960 -0.000 0.000 0.295 999 G HA3 0.768 4.728 3.960 -0.000 0.000 0.295 999 G C -1.326 173.642 174.900 0.114 0.000 1.464 999 G CA -0.374 44.788 45.100 0.104 0.000 1.012 999 G HN 0.556 nan 8.290 nan 0.000 0.522 1000 I N 1.663 122.272 120.570 0.064 0.000 2.569 1000 I HA 0.515 4.685 4.170 -0.000 0.000 0.296 1000 I C -0.356 175.785 176.117 0.039 0.000 1.028 1000 I CA -0.902 60.425 61.300 0.045 0.000 1.082 1000 I CB 2.670 40.670 38.000 -0.000 0.000 1.264 1000 I HN 0.518 nan 8.210 nan 0.000 0.429 1001 N N 3.444 122.170 118.700 0.044 0.000 2.591 1001 N HA 0.389 5.129 4.740 -0.000 0.000 0.263 1001 N C -1.854 173.686 175.510 0.050 0.000 1.308 1001 N CA -0.565 52.502 53.050 0.028 0.000 0.837 1001 N CB 2.039 40.529 38.487 0.006 0.000 1.548 1001 N HN 0.736 nan 8.380 nan 0.000 0.493 1002 H N 0.399 119.439 119.070 -0.051 0.000 2.821 1002 H HA 0.818 5.374 4.556 -0.000 0.000 0.373 1002 H C -0.622 174.699 175.328 -0.012 0.000 1.165 1002 H CA -0.321 55.700 56.048 -0.045 0.000 1.154 1002 H CB 2.029 31.734 29.762 -0.094 0.000 1.765 1002 H HN 0.855 nan 8.280 nan 0.000 0.549 1003 G N 1.210 110.024 108.800 0.023 0.000 2.343 1003 G HA2 0.157 4.117 3.960 -0.000 0.000 0.289 1003 G HA3 0.157 4.117 3.960 -0.000 0.000 0.289 1003 G C -3.378 171.567 174.900 0.075 0.000 1.295 1003 G CA -0.968 44.130 45.100 -0.002 0.000 0.869 1003 G HN 0.537 nan 8.290 nan 0.000 0.522 1004 P HA 0.431 nan 4.420 nan 0.000 0.271 1004 P C 0.125 177.477 177.300 0.088 0.000 1.220 1004 P CA 0.208 63.368 63.100 0.100 0.000 0.768 1004 P CB 1.364 33.115 31.700 0.085 0.000 0.848 1005 V N 1.573 121.558 119.914 0.119 0.000 3.158 1005 V HA 0.662 4.782 4.120 -0.000 0.000 0.311 1005 V C -0.601 175.590 176.094 0.163 0.000 1.181 1005 V CA -1.249 61.109 62.300 0.097 0.000 1.054 1005 V CB 2.210 34.039 31.823 0.009 0.000 1.085 1005 V HN 0.288 nan 8.190 nan 0.000 0.446 1006 I N 1.735 122.398 120.570 0.155 0.000 2.439 1006 I HA 0.753 4.923 4.170 -0.000 0.000 0.285 1006 I C 0.274 176.485 176.117 0.158 0.000 1.021 1006 I CA -0.588 60.834 61.300 0.202 0.000 1.091 1006 I CB 1.547 39.655 38.000 0.180 0.000 1.242 1006 I HN 1.009 nan 8.210 nan 0.000 0.439 1007 A N 4.558 127.466 122.820 0.148 0.000 2.282 1007 A HA 1.006 5.326 4.320 -0.000 0.000 0.319 1007 A C 0.210 177.838 177.584 0.075 0.000 1.121 1007 A CA -0.024 51.961 52.037 -0.087 0.000 0.836 1007 A CB 1.293 20.317 19.000 0.039 0.000 1.146 1007 A HN 0.933 nan 8.150 nan 0.000 0.494 1008 G N -1.467 107.245 108.800 -0.147 0.000 2.343 1008 G HA2 0.466 4.426 3.960 -0.000 0.000 0.289 1008 G HA3 0.466 4.426 3.960 -0.000 0.000 0.289 1008 G C -1.546 173.519 174.900 0.274 0.000 1.295 1008 G CA -0.098 45.183 45.100 0.302 0.000 0.869 1008 G HN 1.168 nan 8.290 nan 0.000 0.522 1009 V N 0.491 120.672 119.914 0.445 0.000 2.612 1009 V HA 0.797 4.917 4.120 -0.000 0.000 0.301 1009 V C 0.170 176.511 176.094 0.412 0.000 1.046 1009 V CA -0.532 61.981 62.300 0.355 0.000 0.946 1009 V CB 1.533 33.515 31.823 0.265 0.000 1.003 1009 V HN 0.786 nan 8.190 nan 0.000 0.459 1010 I N 1.829 122.593 120.570 0.323 0.000 2.969 1010 I HA 0.846 5.016 4.170 -0.000 0.000 0.307 1010 I C 0.103 176.320 176.117 0.166 0.000 1.149 1010 I CA 0.135 61.603 61.300 0.280 0.000 1.008 1010 I CB 2.127 40.375 38.000 0.412 0.000 1.232 1010 I HN 0.911 nan 8.210 nan 0.000 0.435 1011 G N 3.237 112.107 108.800 0.117 0.000 2.722 1011 G HA2 0.011 3.971 3.960 -0.000 0.000 0.686 1011 G HA3 0.011 3.971 3.960 -0.000 0.000 0.686 1011 G C 0.126 175.065 174.900 0.065 0.000 1.282 1011 G CA -0.076 45.072 45.100 0.080 0.000 0.817 1011 G HN 1.241 nan 8.290 nan 0.000 0.605 1012 A N 0.931 123.779 122.820 0.046 0.000 1.903 1012 A HA 0.154 4.474 4.320 -0.000 0.000 0.213 1012 A C 2.308 179.914 177.584 0.035 0.000 1.185 1012 A CA 2.219 54.278 52.037 0.037 0.000 0.628 1012 A CB -0.335 18.681 19.000 0.026 0.000 0.830 1012 A HN 0.750 nan 8.150 nan 0.000 0.446 1013 Q N 0.950 120.770 119.800 0.034 0.000 1.809 1013 Q HA -0.103 4.237 4.340 -0.000 0.000 0.269 1013 Q C 0.450 176.470 176.000 0.033 0.000 0.984 1013 Q CA 1.718 57.539 55.803 0.030 0.000 0.885 1013 Q CB -0.669 28.086 28.738 0.027 0.000 0.933 1013 Q HN 0.789 nan 8.270 nan 0.000 0.422 1014 K N 1.325 121.747 120.400 0.036 0.000 2.356 1014 K HA 0.487 4.807 4.320 -0.000 0.000 0.243 1014 K C -2.592 174.038 176.600 0.050 0.000 1.072 1014 K CA -1.735 54.574 56.287 0.037 0.000 1.014 1014 K CB 0.664 33.182 32.500 0.030 0.000 1.523 1014 K HN -0.115 nan 8.250 nan 0.000 0.455 1015 P HA -0.099 nan 4.420 nan 0.000 0.256 1015 P C -1.015 176.339 177.300 0.091 0.000 1.173 1015 P CA 0.525 63.674 63.100 0.083 0.000 0.768 1015 P CB 0.407 32.156 31.700 0.081 0.000 0.758 1016 Q N 2.033 121.897 119.800 0.107 0.000 2.337 1016 Q HA 0.297 4.637 4.340 -0.000 0.000 0.270 1016 Q C -1.024 175.054 176.000 0.131 0.000 1.043 1016 Q CA -0.914 54.950 55.803 0.103 0.000 0.794 1016 Q CB 1.807 30.581 28.738 0.061 0.000 1.281 1016 Q HN 0.381 nan 8.270 nan 0.000 0.446 1017 Y N 2.381 122.666 120.300 -0.024 0.000 2.569 1017 Y HA 0.098 4.648 4.550 -0.000 0.000 0.332 1017 Y C -0.576 175.208 175.900 -0.194 0.000 1.120 1017 Y CA 0.821 58.877 58.100 -0.073 0.000 1.416 1017 Y CB 0.362 38.782 38.460 -0.068 0.000 1.210 1017 Y HN 0.564 nan 8.280 nan 0.000 0.528 1018 D N 5.403 125.369 120.400 -0.723 0.000 2.581 1018 D HA 0.425 5.065 4.640 -0.000 0.000 0.232 1018 D C -1.146 174.247 176.300 -1.512 0.000 1.143 1018 D CA -0.580 52.835 54.000 -0.975 0.000 0.881 1018 D CB 1.591 41.893 40.800 -0.829 0.000 1.500 1018 D HN 0.536 nan 8.370 nan 0.000 0.458 1019 I N -2.172 117.651 120.570 -1.245 0.000 2.603 1019 I HA 0.689 4.859 4.170 -0.000 0.000 0.300 1019 I C -0.836 174.749 176.117 -0.886 0.000 1.017 1019 I CA -0.738 59.972 61.300 -0.984 0.000 1.098 1019 I CB 2.227 39.896 38.000 -0.552 0.000 1.279 1019 I HN 0.179 nan 8.210 nan 0.000 0.437 1020 W N 2.834 124.052 121.300 -0.136 0.000 2.975 1020 W HA 0.749 5.409 4.660 0.000 0.000 0.342 1020 W C 0.045 176.529 176.519 -0.058 0.000 1.168 1020 W CA -0.747 56.544 57.345 -0.089 0.000 1.141 1020 W CB 2.120 31.518 29.460 -0.104 0.000 1.445 1020 W HN 1.044 nan 8.180 nan 0.000 0.560 1021 G N 0.554 109.475 108.800 0.201 0.000 2.317 1021 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.445 1021 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.445 1021 G C 0.138 175.078 174.900 0.067 0.000 1.486 1021 G CA -0.349 44.816 45.100 0.109 0.000 0.991 1021 G HN 0.595 nan 8.290 nan 0.000 0.660 1022 N N -0.538 118.187 118.700 0.041 0.000 2.137 1022 N HA -0.172 4.567 4.740 -0.000 0.000 0.190 1022 N C 2.077 177.593 175.510 0.010 0.000 1.017 1022 N CA 2.268 55.329 53.050 0.018 0.000 0.859 1022 N CB -0.044 38.446 38.487 0.005 0.000 1.002 1022 N HN 0.564 nan 8.380 nan 0.000 0.428 1023 T N 0.465 115.026 114.554 0.011 0.000 2.737 1023 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 1023 T C 1.962 176.678 174.700 0.027 0.000 1.040 1023 T CA 1.332 63.432 62.100 0.000 0.000 1.142 1023 T CB -0.141 68.727 68.868 0.000 0.000 0.861 1023 T HN 0.109 nan 8.240 nan 0.000 0.456 1024 V N 2.184 122.126 119.914 0.047 0.000 2.535 1024 V HA -0.085 4.035 4.120 -0.000 0.000 0.246 1024 V C 2.344 178.494 176.094 0.093 0.000 1.045 1024 V CA 1.090 63.454 62.300 0.106 0.000 1.058 1024 V CB -0.519 31.350 31.823 0.077 0.000 0.689 1024 V HN 0.459 nan 8.190 nan 0.000 0.461 1025 N N 0.859 119.573 118.700 0.023 0.000 2.084 1025 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 1025 N C 1.892 177.356 175.510 -0.076 0.000 1.030 1025 N CA 1.540 54.565 53.050 -0.043 0.000 0.849 1025 N CB -0.587 37.886 38.487 -0.024 0.000 1.012 1025 N HN 0.369 nan 8.380 nan 0.000 0.423 1026 V N 2.050 121.941 119.914 -0.037 0.000 2.287 1026 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 1026 V C 2.591 178.662 176.094 -0.038 0.000 1.053 1026 V CA 1.858 64.132 62.300 -0.042 0.000 1.027 1026 V CB -1.070 30.733 31.823 -0.033 0.000 0.646 1026 V HN 0.316 nan 8.190 nan 0.000 0.447 1027 A N -0.808 122.024 122.820 0.020 0.000 1.940 1027 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 1027 A C 2.551 180.121 177.584 -0.025 0.000 1.176 1027 A CA 2.337 54.440 52.037 0.109 0.000 0.631 1027 A CB -0.808 18.369 19.000 0.296 0.000 0.814 1027 A HN 0.480 nan 8.150 nan 0.000 0.446 1028 S N -0.818 114.652 115.700 -0.384 0.000 2.356 1028 S HA -0.169 4.301 4.470 -0.000 0.000 0.223 1028 S C 2.193 176.562 174.600 -0.385 0.000 1.032 1028 S CA 1.276 58.947 58.200 -0.883 0.000 1.005 1028 S CB -0.317 62.358 63.200 -0.874 0.000 0.867 1028 S HN 0.573 nan 8.310 nan 0.000 0.449 1029 R N 0.588 120.958 120.500 -0.218 0.000 2.148 1029 R HA 0.088 4.428 4.340 -0.000 0.000 0.227 1029 R C 2.129 178.382 176.300 -0.078 0.000 1.103 1029 R CA 0.743 56.767 56.100 -0.126 0.000 0.983 1029 R CB -0.775 29.470 30.300 -0.092 0.000 0.874 1029 R HN 0.458 nan 8.270 nan 0.000 0.451 1030 M N 0.824 120.389 119.600 -0.058 0.000 2.159 1030 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 1030 M C 1.626 177.938 176.300 0.019 0.000 1.063 1030 M CA 1.398 56.691 55.300 -0.012 0.000 1.110 1030 M CB -0.888 31.721 32.600 0.014 0.000 1.374 1030 M HN 0.033 nan 8.290 nan 0.000 0.411 1031 D N 0.433 120.833 120.400 0.001 0.000 2.084 1031 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 1031 D C 1.963 178.267 176.300 0.007 0.000 0.981 1031 D CA 2.200 56.217 54.000 0.028 0.000 0.841 1031 D CB -0.064 40.763 40.800 0.044 0.000 0.997 1031 D HN 0.333 nan 8.370 nan 0.000 0.454 1032 S N -1.153 114.520 115.700 -0.045 0.000 2.419 1032 S HA -0.186 4.284 4.470 -0.000 0.000 0.235 1032 S C 1.875 176.472 174.600 -0.004 0.000 1.019 1032 S CA 1.844 60.024 58.200 -0.032 0.000 0.982 1032 S CB -1.121 62.038 63.200 -0.068 0.000 0.789 1032 S HN 0.448 nan 8.310 nan 0.000 0.490 1033 T N -2.136 112.419 114.554 0.002 0.000 3.092 1033 T HA 0.502 4.852 4.350 -0.000 0.000 0.258 1033 T C 0.897 175.640 174.700 0.071 0.000 1.031 1033 T CA 0.026 62.138 62.100 0.021 0.000 0.925 1033 T CB 0.087 68.954 68.868 -0.002 0.000 1.036 1033 T HN 0.428 nan 8.240 nan 0.000 0.544 1034 G N 0.973 109.827 108.800 0.092 0.000 2.588 1034 G HA2 0.533 4.493 3.960 -0.000 0.000 0.278 1034 G HA3 0.533 4.493 3.960 -0.000 0.000 0.278 1034 G C -0.783 174.199 174.900 0.138 0.000 1.307 1034 G CA -0.456 44.752 45.100 0.179 0.000 1.016 1034 G HN 0.347 nan 8.290 nan 0.000 0.503 1035 V N -0.209 119.764 119.914 0.099 0.000 2.815 1035 V HA 0.359 4.479 4.120 -0.000 0.000 0.314 1035 V C 0.423 176.477 176.094 -0.067 0.000 1.064 1035 V CA -0.748 61.525 62.300 -0.045 0.000 0.952 1035 V CB 1.821 33.501 31.823 -0.237 0.000 1.020 1035 V HN 0.579 nan 8.190 nan 0.000 0.439 1036 L N 2.047 123.239 121.223 -0.052 0.000 2.485 1036 L HA 0.144 4.484 4.340 -0.000 0.000 0.275 1036 L C 0.860 177.689 176.870 -0.070 0.000 1.207 1036 L CA 0.445 55.265 54.840 -0.032 0.000 0.855 1036 L CB -0.221 41.834 42.059 -0.006 0.000 1.114 1036 L HN 0.806 nan 8.230 nan 0.000 0.485 1037 D N 0.717 121.088 120.400 -0.050 0.000 2.882 1037 D HA -0.170 4.470 4.640 -0.000 0.000 0.229 1037 D C -0.595 175.643 176.300 -0.105 0.000 1.167 1037 D CA 1.275 55.236 54.000 -0.065 0.000 0.759 1037 D CB -0.404 40.368 40.800 -0.045 0.000 1.088 1037 D HN 0.244 nan 8.370 nan 0.000 0.425 1038 K N -0.101 120.227 120.400 -0.120 0.000 2.422 1038 K HA 0.562 4.881 4.320 -0.000 0.000 0.251 1038 K C -0.063 176.525 176.600 -0.021 0.000 0.933 1038 K CA -0.689 55.517 56.287 -0.136 0.000 0.798 1038 K CB 1.678 33.939 32.500 -0.399 0.000 1.238 1038 K HN 0.041 nan 8.250 nan 0.000 0.428 1039 I N 2.162 122.753 120.570 0.035 0.000 2.312 1039 I HA 0.216 4.386 4.170 -0.000 0.000 0.290 1039 I C 0.268 176.520 176.117 0.224 0.000 1.008 1039 I CA -0.614 60.721 61.300 0.058 0.000 1.226 1039 I CB 1.352 39.321 38.000 -0.052 0.000 1.371 1039 I HN 0.308 nan 8.210 nan 0.000 0.468 1040 Q N 6.705 126.632 119.800 0.211 0.000 2.290 1040 Q HA 0.593 4.933 4.340 -0.000 0.000 0.259 1040 Q C -1.049 174.978 176.000 0.045 0.000 0.941 1040 Q CA -0.662 55.232 55.803 0.151 0.000 0.912 1040 Q CB 1.928 30.746 28.738 0.132 0.000 1.244 1040 Q HN 0.645 nan 8.270 nan 0.000 0.441 1041 V N 0.588 120.514 119.914 0.019 0.000 2.914 1041 V HA 0.697 4.817 4.120 -0.000 0.000 0.314 1041 V C 0.079 176.203 176.094 0.049 0.000 1.084 1041 V CA -0.583 61.732 62.300 0.026 0.000 0.963 1041 V CB 1.400 33.232 31.823 0.014 0.000 1.025 1041 V HN 0.903 nan 8.190 nan 0.000 0.432 1042 T N -0.901 113.673 114.554 0.034 0.000 2.766 1042 T HA 0.241 4.591 4.350 -0.000 0.000 0.295 1042 T C 0.959 175.719 174.700 0.100 0.000 1.024 1042 T CA 0.831 62.958 62.100 0.046 0.000 1.018 1042 T CB 0.913 69.773 68.868 -0.014 0.000 1.002 1042 T HN 1.038 nan 8.240 nan 0.000 0.532 1043 E N 0.474 120.754 120.200 0.133 0.000 2.058 1043 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 1043 E C 1.839 178.410 176.600 -0.048 0.000 0.997 1043 E CA 1.677 58.142 56.400 0.108 0.000 0.801 1043 E CB -0.122 29.682 29.700 0.173 0.000 0.746 1043 E HN 0.814 nan 8.360 nan 0.000 0.450 1044 E N -0.048 120.139 120.200 -0.023 0.000 2.047 1044 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 1044 E C 2.135 178.767 176.600 0.053 0.000 0.987 1044 E CA 1.812 58.206 56.400 -0.011 0.000 0.799 1044 E CB -0.612 29.069 29.700 -0.033 0.000 0.752 1044 E HN 0.210 nan 8.360 nan 0.000 0.449 1045 T N 0.375 114.987 114.554 0.097 0.000 2.759 1045 T HA -0.235 4.115 4.350 -0.000 0.000 0.269 1045 T C 2.007 176.671 174.700 -0.060 0.000 1.042 1045 T CA 1.522 63.694 62.100 0.120 0.000 1.140 1045 T CB -0.462 68.477 68.868 0.119 0.000 0.864 1045 T HN 0.230 nan 8.240 nan 0.000 0.455 1046 S N 1.017 116.655 115.700 -0.104 0.000 2.359 1046 S HA -0.069 4.401 4.470 -0.000 0.000 0.224 1046 S C 2.062 176.540 174.600 -0.203 0.000 1.035 1046 S CA 1.001 59.072 58.200 -0.216 0.000 1.018 1046 S CB -0.596 62.304 63.200 -0.500 0.000 0.876 1046 S HN 0.470 nan 8.310 nan 0.000 0.448 1047 L N 0.898 122.010 121.223 -0.184 0.000 1.990 1047 L HA -0.143 4.197 4.340 -0.000 0.000 0.213 1047 L C 2.573 179.381 176.870 -0.104 0.000 1.072 1047 L CA 1.800 56.559 54.840 -0.135 0.000 0.755 1047 L CB -0.652 41.349 42.059 -0.098 0.000 0.889 1047 L HN 0.385 nan 8.230 nan 0.000 0.432 1048 I N -0.378 120.107 120.570 -0.143 0.000 2.179 1048 I HA -0.323 3.847 4.170 -0.000 0.000 0.242 1048 I C 2.455 178.521 176.117 -0.085 0.000 1.088 1048 I CA 1.365 62.559 61.300 -0.178 0.000 1.357 1048 I CB -0.298 37.443 38.000 -0.430 0.000 1.051 1048 I HN 0.250 nan 8.210 nan 0.000 0.409 1049 L N 0.152 121.315 121.223 -0.101 0.000 2.187 1049 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 1049 L C 2.536 179.480 176.870 0.124 0.000 1.100 1049 L CA 1.359 56.179 54.840 -0.034 0.000 0.765 1049 L CB -0.545 41.402 42.059 -0.187 0.000 0.904 1049 L HN 0.404 nan 8.230 nan 0.000 0.437 1050 Q N -0.811 119.015 119.800 0.043 0.000 2.187 1050 Q HA -0.139 4.201 4.340 -0.000 0.000 0.199 1050 Q C 2.260 178.298 176.000 0.063 0.000 0.957 1050 Q CA 1.799 57.638 55.803 0.060 0.000 0.857 1050 Q CB -0.151 28.587 28.738 -0.001 0.000 0.929 1050 Q HN 0.601 nan 8.270 nan 0.000 0.453 1051 T N -0.922 113.663 114.554 0.051 0.000 2.962 1051 T HA -0.048 4.302 4.350 -0.000 0.000 0.270 1051 T C 1.676 176.422 174.700 0.077 0.000 1.088 1051 T CA 0.733 62.868 62.100 0.058 0.000 1.127 1051 T CB -0.170 68.740 68.868 0.069 0.000 0.883 1051 T HN 0.183 nan 8.240 nan 0.000 0.493 1052 L N 0.057 121.350 121.223 0.118 0.000 2.558 1052 L HA 0.429 4.769 4.340 -0.000 0.000 0.225 1052 L C 2.025 178.935 176.870 0.067 0.000 1.128 1052 L CA 0.441 55.362 54.840 0.136 0.000 0.868 1052 L CB -0.441 41.762 42.059 0.240 0.000 1.006 1052 L HN 0.587 nan 8.230 nan 0.000 0.454 1053 G N -1.124 107.717 108.800 0.069 0.000 2.154 1053 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.186 1053 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.186 1053 G C -0.266 174.585 174.900 -0.081 0.000 1.000 1053 G CA -0.658 44.418 45.100 -0.041 0.000 0.664 1053 G HN 0.187 nan 8.290 nan 0.000 0.513 1054 Y N 1.218 121.525 120.300 0.011 0.000 2.419 1054 Y HA 0.675 5.225 4.550 -0.000 0.000 0.328 1054 Y C 1.079 176.991 175.900 0.020 0.000 1.162 1054 Y CA -0.027 58.087 58.100 0.024 0.000 1.174 1054 Y CB 1.631 40.118 38.460 0.045 0.000 1.228 1054 Y HN 0.237 nan 8.280 nan 0.000 0.473 1055 T N -1.412 113.266 114.554 0.207 0.000 2.918 1055 T HA 0.775 5.125 4.350 -0.000 0.000 0.286 1055 T C -0.707 174.077 174.700 0.141 0.000 1.026 1055 T CA -0.749 61.429 62.100 0.130 0.000 1.031 1055 T CB 1.001 69.926 68.868 0.096 0.000 1.046 1055 T HN 0.657 nan 8.240 nan 0.000 0.479 1056 C N 1.229 120.592 119.300 0.106 0.000 2.802 1056 C HA 0.856 5.316 4.460 -0.000 0.000 0.307 1056 C C 0.046 175.166 174.990 0.215 0.000 1.222 1056 C CA -0.705 58.401 59.018 0.146 0.000 1.580 1056 C CB 1.901 29.673 27.740 0.054 0.000 2.119 1056 C HN 1.054 nan 8.230 nan 0.000 0.479 1057 T N 0.559 115.286 114.554 0.289 0.000 2.848 1057 T HA 0.281 4.631 4.350 -0.000 0.000 0.285 1057 T C -0.382 174.441 174.700 0.206 0.000 0.995 1057 T CA -0.254 62.003 62.100 0.261 0.000 0.970 1057 T CB 1.165 70.161 68.868 0.213 0.000 0.976 1057 T HN 0.864 nan 8.240 nan 0.000 0.441 1058 C N 4.985 124.335 119.300 0.082 0.000 2.657 1058 C HA 0.155 4.615 4.460 -0.000 0.000 0.404 1058 C C 2.267 177.085 174.990 -0.287 0.000 1.369 1058 C CA -0.265 58.513 59.018 -0.401 0.000 1.665 1058 C CB -0.778 26.753 27.740 -0.348 0.000 2.453 1058 C HN 0.941 nan 8.230 nan 0.000 0.599 1059 R N 3.681 123.892 120.500 -0.482 0.000 2.075 1059 R HA 0.177 4.517 4.340 -0.000 0.000 0.232 1059 R C 1.076 177.247 176.300 -0.215 0.000 1.126 1059 R CA 1.884 57.764 56.100 -0.367 0.000 0.963 1059 R CB -0.312 29.490 30.300 -0.830 0.000 0.858 1059 R HN 1.086 nan 8.270 nan 0.000 0.435 1060 G N -0.355 108.269 108.800 -0.294 0.000 2.292 1060 G HA2 0.056 4.016 3.960 -0.000 0.000 0.194 1060 G HA3 0.056 4.016 3.960 -0.000 0.000 0.194 1060 G C -1.446 173.331 174.900 -0.206 0.000 1.329 1060 G CA -0.326 44.660 45.100 -0.191 0.000 1.100 1060 G HN 0.107 nan 8.290 nan 0.000 0.470 1061 I N 0.667 121.157 120.570 -0.133 0.000 2.740 1061 I HA 0.770 4.940 4.170 -0.000 0.000 0.303 1061 I C -0.101 175.962 176.117 -0.089 0.000 1.044 1061 I CA -0.783 60.450 61.300 -0.112 0.000 1.064 1061 I CB 1.961 39.914 38.000 -0.078 0.000 1.249 1061 I HN 0.533 nan 8.210 nan 0.000 0.433 1062 I N 4.067 124.588 120.570 -0.081 0.000 2.619 1062 I HA 0.290 4.460 4.170 -0.000 0.000 0.292 1062 I C -0.572 175.516 176.117 -0.050 0.000 1.100 1062 I CA -0.682 60.580 61.300 -0.064 0.000 1.043 1062 I CB 1.951 39.907 38.000 -0.073 0.000 1.239 1062 I HN 0.529 nan 8.210 nan 0.000 0.420 1063 N N 5.979 124.656 118.700 -0.039 0.000 2.408 1063 N HA 0.249 4.989 4.740 -0.000 0.000 0.257 1063 N C -1.230 174.260 175.510 -0.034 0.000 1.064 1063 N CA -0.244 52.786 53.050 -0.033 0.000 0.952 1063 N CB 1.244 39.715 38.487 -0.027 0.000 1.093 1063 N HN 0.250 nan 8.380 nan 0.000 0.490 1064 V N 4.455 124.348 119.914 -0.034 0.000 2.432 1064 V HA 0.105 4.225 4.120 -0.000 0.000 0.275 1064 V C 0.818 176.895 176.094 -0.029 0.000 1.043 1064 V CA -0.773 61.506 62.300 -0.035 0.000 0.925 1064 V CB 1.085 32.886 31.823 -0.037 0.000 0.985 1064 V HN 0.596 nan 8.190 nan 0.000 0.466 1065 K N 3.993 124.376 120.400 -0.029 0.000 2.320 1065 K HA 0.194 4.514 4.320 -0.000 0.000 0.273 1065 K C 1.183 177.771 176.600 -0.021 0.000 1.146 1065 K CA 1.106 57.379 56.287 -0.024 0.000 1.144 1065 K CB -0.603 31.883 32.500 -0.025 0.000 0.878 1065 K HN 1.110 nan 8.250 nan 0.000 0.458 1066 G N 3.654 112.444 108.800 -0.018 0.000 2.232 1066 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.226 1066 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.226 1066 G C 0.726 175.617 174.900 -0.016 0.000 0.996 1066 G CA 0.374 45.465 45.100 -0.015 0.000 0.626 1066 G HN 0.630 nan 8.290 nan 0.000 0.509 1067 K N 0.438 120.826 120.400 -0.019 0.000 2.402 1067 K HA 0.475 4.795 4.320 -0.000 0.000 0.204 1067 K C 1.446 178.035 176.600 -0.020 0.000 1.056 1067 K CA 1.082 57.358 56.287 -0.019 0.000 1.069 1067 K CB 0.407 32.894 32.500 -0.022 0.000 0.888 1067 K HN 1.583 nan 8.250 nan 0.000 0.546 1068 G N 1.245 110.033 108.800 -0.020 0.000 2.593 1068 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.237 1068 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.237 1068 G C -1.052 173.833 174.900 -0.025 0.000 1.312 1068 G CA -0.258 44.830 45.100 -0.020 0.000 0.896 1068 G HN 0.318 nan 8.290 nan 0.000 0.574 1069 D N 0.515 120.900 120.400 -0.025 0.000 2.329 1069 D HA 0.577 5.217 4.640 -0.000 0.000 0.246 1069 D C 0.439 176.718 176.300 -0.034 0.000 1.111 1069 D CA 1.052 55.033 54.000 -0.032 0.000 0.941 1069 D CB 1.496 42.278 40.800 -0.030 0.000 1.169 1069 D HN 1.055 nan 8.370 nan 0.000 0.441 1070 L N -2.084 119.112 121.223 -0.045 0.000 2.612 1070 L HA 0.436 4.776 4.340 -0.000 0.000 0.256 1070 L C -0.726 176.100 176.870 -0.073 0.000 0.949 1070 L CA -1.032 53.780 54.840 -0.047 0.000 0.867 1070 L CB 1.382 43.419 42.059 -0.038 0.000 1.417 1070 L HN 0.092 nan 8.230 nan 0.000 0.414 1071 K N 0.984 121.342 120.400 -0.069 0.000 2.205 1071 K HA 0.742 5.062 4.320 -0.000 0.000 0.279 1071 K C -0.373 176.120 176.600 -0.179 0.000 1.027 1071 K CA 0.226 56.428 56.287 -0.141 0.000 0.932 1071 K CB 0.946 33.385 32.500 -0.100 0.000 1.032 1071 K HN 1.018 nan 8.250 nan 0.000 0.466 1072 T N 0.087 114.408 114.554 -0.387 0.000 2.907 1072 T HA 0.528 4.878 4.350 -0.000 0.000 0.290 1072 T C -1.120 173.108 174.700 -0.787 0.000 1.066 1072 T CA -0.713 61.160 62.100 -0.378 0.000 1.012 1072 T CB 0.792 69.473 68.868 -0.312 0.000 1.184 1072 T HN 0.429 nan 8.240 nan 0.000 0.522 1073 Y N -0.824 119.292 120.300 -0.307 0.000 2.581 1073 Y HA 0.717 5.267 4.550 -0.000 0.000 0.345 1073 Y C -0.995 174.692 175.900 -0.356 0.000 1.036 1073 Y CA -1.639 56.286 58.100 -0.291 0.000 1.042 1073 Y CB 1.706 40.099 38.460 -0.112 0.000 1.289 1073 Y HN 0.624 nan 8.280 nan 0.000 0.471 1074 F N 0.829 120.868 119.950 0.148 0.000 2.469 1074 F HA 0.596 5.123 4.527 0.000 0.000 0.332 1074 F C -0.091 175.772 175.800 0.105 0.000 1.103 1074 F CA -1.376 56.677 58.000 0.088 0.000 0.979 1074 F CB 1.231 40.264 39.000 0.055 0.000 1.137 1074 F HN 0.063 nan 8.300 nan 0.000 0.463 1075 V N 3.508 123.589 119.914 0.279 0.000 2.775 1075 V HA 0.192 4.312 4.120 -0.000 0.000 0.299 1075 V C 0.081 176.316 176.094 0.235 0.000 1.062 1075 V CA -0.725 61.698 62.300 0.206 0.000 1.063 1075 V CB 0.660 32.563 31.823 0.133 0.000 0.994 1075 V HN 0.631 nan 8.190 nan 0.000 0.483 1076 N N 1.724 120.566 118.700 0.236 0.000 2.466 1076 N HA 0.549 5.289 4.740 -0.000 0.000 0.294 1076 N C -0.190 175.456 175.510 0.227 0.000 1.129 1076 N CA -0.364 52.807 53.050 0.202 0.000 0.931 1076 N CB 1.939 40.520 38.487 0.156 0.000 1.193 1076 N HN 0.692 nan 8.380 nan 0.000 0.500 1077 T N 0.000 114.659 114.554 0.176 0.000 3.816 1077 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1077 T CA 0.000 62.178 62.100 0.130 0.000 1.349 1077 T CB 0.000 68.971 68.868 0.171 0.000 0.612 1077 T HN 0.000 nan 8.240 nan 0.000 0.658