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 1cjt_1_B DATA FIRST_RESID 878 DATA SEQUENCE YHQSYDCVCV MFASIPDFKE FYTESDVNKE GLECLRLLNE IIADFDDLLS DATA SEQUENCE KPKFSGVEKI KTIGSTYMAA TGLSAXXXXX XXXXXXRQYM HIGTMVEFAY DATA SEQUENCE ALVGKLDAIN KHSFNDFKLR VGINHGPVIA GVIGAQKPQY DIWGNTVNVA DATA SEQUENCE SRMDSTGVLD KIQVTEETSL ILQTLGYTCT CRGIINVKGK GDLKTYFVNT 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 878 Y HA 0.000 nan 4.550 nan 0.000 0.201 878 Y C 0.000 176.002 175.900 0.171 0.000 1.272 878 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 878 Y CB 0.000 38.469 38.460 0.016 0.000 1.050 879 H N 1.768 120.966 119.070 0.214 0.000 2.467 879 H HA 0.496 5.052 4.556 -0.000 0.000 0.331 879 H C -0.769 174.667 175.328 0.180 0.000 1.120 879 H CA -0.884 55.271 56.048 0.179 0.000 1.270 879 H CB 1.862 31.687 29.762 0.106 0.000 1.466 879 H HN 0.464 nan 8.280 nan 0.000 0.504 880 Q N 1.875 121.875 119.800 0.333 0.000 2.356 880 Q HA 0.329 4.669 4.340 -0.000 0.000 0.270 880 Q C -1.092 175.048 176.000 0.234 0.000 1.058 880 Q CA -0.831 55.103 55.803 0.218 0.000 0.802 880 Q CB 1.841 30.684 28.738 0.176 0.000 1.303 880 Q HN 0.641 nan 8.270 nan 0.000 0.444 881 S N 1.986 117.746 115.700 0.099 0.000 2.586 881 S HA 0.509 4.979 4.470 -0.000 0.000 0.274 881 S C -1.298 173.314 174.600 0.020 0.000 1.281 881 S CA -0.191 58.084 58.200 0.125 0.000 1.035 881 S CB 0.427 63.669 63.200 0.069 0.000 0.962 881 S HN 0.416 nan 8.310 nan 0.000 0.512 882 Y N 0.120 120.454 120.300 0.057 0.000 2.524 882 Y HA 0.322 4.871 4.550 -0.000 0.000 0.347 882 Y C 0.855 176.787 175.900 0.053 0.000 1.005 882 Y CA -0.860 57.268 58.100 0.048 0.000 1.025 882 Y CB 1.638 40.122 38.460 0.040 0.000 1.275 882 Y HN 0.622 nan 8.280 nan 0.000 0.460 883 D N 0.651 121.171 120.400 0.201 0.000 2.277 883 D HA 0.012 4.652 4.640 -0.000 0.000 0.209 883 D C -0.113 176.303 176.300 0.194 0.000 0.970 883 D CA 1.059 55.155 54.000 0.159 0.000 0.874 883 D CB 0.700 41.570 40.800 0.117 0.000 0.982 883 D HN 0.314 nan 8.370 nan 0.000 0.504 884 C N 2.229 121.667 119.300 0.229 0.000 3.328 884 C HA 0.413 4.873 4.460 -0.000 0.000 0.230 884 C C -0.535 174.613 174.990 0.262 0.000 1.232 884 C CA -0.482 58.714 59.018 0.297 0.000 1.431 884 C CB -0.916 27.044 27.740 0.367 0.000 1.818 884 C HN -0.181 nan 8.230 nan 0.000 0.484 885 V N 2.998 123.025 119.914 0.188 0.000 2.483 885 V HA 0.437 4.556 4.120 -0.000 0.000 0.295 885 V C 0.394 176.576 176.094 0.145 0.000 1.035 885 V CA -0.469 61.877 62.300 0.077 0.000 0.896 885 V CB 1.541 33.324 31.823 -0.067 0.000 0.986 885 V HN 0.781 nan 8.190 nan 0.000 0.447 886 C N 6.566 125.957 119.300 0.152 0.000 2.285 886 C HA 0.735 5.195 4.460 -0.000 0.000 0.335 886 C C 0.002 175.006 174.990 0.024 0.000 1.267 886 C CA -0.234 58.863 59.018 0.132 0.000 1.762 886 C CB -0.210 27.614 27.740 0.141 0.000 2.365 886 C HN 0.708 nan 8.230 nan 0.000 0.527 887 V N 7.966 127.891 119.914 0.018 0.000 2.630 887 V HA 0.611 4.731 4.120 -0.000 0.000 0.305 887 V C 0.049 176.129 176.094 -0.023 0.000 1.046 887 V CA -0.501 61.772 62.300 -0.045 0.000 0.934 887 V CB 1.722 33.534 31.823 -0.019 0.000 1.003 887 V HN 0.931 nan 8.190 nan 0.000 0.451 888 M N 4.061 123.590 119.600 -0.118 0.000 2.378 888 M HA 0.604 5.083 4.480 -0.000 0.000 0.289 888 M C -2.509 173.683 176.300 -0.179 0.000 1.136 888 M CA -0.346 54.926 55.300 -0.046 0.000 0.917 888 M CB 2.149 34.739 32.600 -0.017 0.000 1.669 888 M HN 0.556 nan 8.290 nan 0.000 0.461 889 F N 3.024 122.980 119.950 0.009 0.000 2.460 889 F HA 0.692 5.219 4.527 -0.000 0.000 0.341 889 F C 0.004 175.824 175.800 0.034 0.000 1.130 889 F CA -0.495 57.517 58.000 0.019 0.000 0.962 889 F CB 2.114 41.114 39.000 -0.000 0.000 1.171 889 F HN 0.654 nan 8.300 nan 0.000 0.436 890 A N 2.966 125.900 122.820 0.190 0.000 2.285 890 A HA 0.722 5.042 4.320 -0.000 0.000 0.310 890 A C -0.430 177.244 177.584 0.150 0.000 1.266 890 A CA -0.413 51.698 52.037 0.123 0.000 0.832 890 A CB 0.589 19.601 19.000 0.021 0.000 1.163 890 A HN 0.595 nan 8.150 nan 0.000 0.499 891 S N 1.068 116.844 115.700 0.126 0.000 2.690 891 S HA 0.679 5.149 4.470 -0.000 0.000 0.291 891 S C -0.076 174.579 174.600 0.092 0.000 1.138 891 S CA -0.361 57.906 58.200 0.112 0.000 1.013 891 S CB 0.881 64.142 63.200 0.102 0.000 1.053 891 S HN 0.570 nan 8.310 nan 0.000 0.539 892 I N 2.626 123.241 120.570 0.075 0.000 2.750 892 I HA 0.236 4.406 4.170 -0.000 0.000 0.279 892 I C -2.110 174.082 176.117 0.124 0.000 1.206 892 I CA -1.792 59.550 61.300 0.070 0.000 1.101 892 I CB 1.346 39.312 38.000 -0.058 0.000 1.431 892 I HN 0.387 nan 8.210 nan 0.000 0.551 893 P HA -0.196 nan 4.420 nan 0.000 0.217 893 P C 0.860 178.274 177.300 0.190 0.000 1.148 893 P CA 1.480 64.666 63.100 0.142 0.000 0.834 893 P CB 0.184 31.954 31.700 0.117 0.000 0.783 894 D N -2.394 118.158 120.400 0.254 0.000 2.347 894 D HA -0.057 4.583 4.640 -0.000 0.000 0.215 894 D C 1.579 178.141 176.300 0.436 0.000 0.976 894 D CA 0.370 54.569 54.000 0.332 0.000 0.884 894 D CB -0.448 40.582 40.800 0.384 0.000 0.915 894 D HN 0.182 nan 8.370 nan 0.000 0.526 895 F N 2.426 122.488 119.950 0.186 0.000 2.134 895 F HA -0.162 4.364 4.527 -0.000 0.000 0.299 895 F C 2.277 178.243 175.800 0.277 0.000 1.097 895 F CA 1.320 59.411 58.000 0.152 0.000 1.264 895 F CB 0.056 38.977 39.000 -0.131 0.000 1.001 895 F HN -0.245 nan 8.300 nan 0.000 0.479 896 K N 0.367 120.924 120.400 0.262 0.000 2.113 896 K HA -0.302 4.018 4.320 -0.000 0.000 0.208 896 K C 2.164 178.837 176.600 0.123 0.000 1.047 896 K CA 2.039 58.423 56.287 0.161 0.000 0.928 896 K CB -0.360 32.226 32.500 0.142 0.000 0.716 896 K HN 0.507 nan 8.250 nan 0.000 0.446 897 E N -0.586 119.701 120.200 0.144 0.000 2.158 897 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 897 E C 1.806 178.471 176.600 0.108 0.000 0.982 897 E CA 0.553 57.025 56.400 0.120 0.000 0.823 897 E CB -0.151 29.630 29.700 0.135 0.000 0.766 897 E HN 0.362 nan 8.360 nan 0.000 0.468 898 F N 0.761 120.700 119.950 -0.018 0.000 2.234 898 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 898 F C 0.547 176.254 175.800 -0.155 0.000 1.087 898 F CA 0.555 58.516 58.000 -0.065 0.000 1.340 898 F CB -0.287 38.724 39.000 0.018 0.000 1.031 898 F HN -0.011 nan 8.300 nan 0.000 0.500 899 Y N 2.739 122.757 120.300 -0.471 0.000 2.569 899 Y HA 0.328 4.877 4.550 -0.000 0.000 0.332 899 Y C 0.121 175.841 175.900 -0.299 0.000 1.120 899 Y CA 0.158 57.978 58.100 -0.466 0.000 1.416 899 Y CB 0.033 38.314 38.460 -0.298 0.000 1.210 899 Y HN 0.158 nan 8.280 nan 0.000 0.528 900 T N 2.546 116.608 114.554 -0.820 0.000 2.883 900 T HA 0.501 4.851 4.350 -0.000 0.000 0.301 900 T C -1.207 173.104 174.700 -0.650 0.000 1.158 900 T CA -1.224 60.535 62.100 -0.567 0.000 1.007 900 T CB 1.770 70.423 68.868 -0.358 0.000 1.186 900 T HN 0.617 nan 8.240 nan 0.000 0.499 901 E N 1.406 121.372 120.200 -0.390 0.000 2.145 901 E HA 0.585 4.935 4.350 -0.000 0.000 0.262 901 E C -0.568 175.929 176.600 -0.172 0.000 0.883 901 E CA -0.777 55.456 56.400 -0.279 0.000 0.748 901 E CB 1.632 31.228 29.700 -0.173 0.000 1.140 901 E HN 0.826 nan 8.360 nan 0.000 0.417 902 S N 1.353 116.959 115.700 -0.157 0.000 2.661 902 S HA 0.294 4.764 4.470 -0.000 0.000 0.285 902 S C 0.260 174.812 174.600 -0.080 0.000 1.138 902 S CA -0.861 57.276 58.200 -0.106 0.000 0.855 902 S CB 1.559 64.693 63.200 -0.110 0.000 1.136 902 S HN 0.344 nan 8.310 nan 0.000 0.484 903 D N 0.493 120.858 120.400 -0.058 0.000 2.269 903 D HA -0.027 4.613 4.640 -0.000 0.000 0.208 903 D C 1.783 178.059 176.300 -0.040 0.000 0.963 903 D CA 0.799 54.774 54.000 -0.042 0.000 0.864 903 D CB 0.009 40.790 40.800 -0.032 0.000 0.936 903 D HN 0.292 nan 8.370 nan 0.000 0.505 904 V N 2.251 122.136 119.914 -0.049 0.000 2.407 904 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 904 V C 1.569 177.637 176.094 -0.044 0.000 1.041 904 V CA 1.649 63.924 62.300 -0.042 0.000 1.040 904 V CB -0.455 31.341 31.823 -0.045 0.000 0.671 904 V HN 0.232 nan 8.190 nan 0.000 0.455 905 N N -0.279 118.379 118.700 -0.070 0.000 2.362 905 N HA -0.014 4.726 4.740 -0.000 0.000 0.204 905 N C 0.341 175.816 175.510 -0.058 0.000 1.166 905 N CA -0.058 52.948 53.050 -0.073 0.000 0.831 905 N CB -0.623 37.784 38.487 -0.133 0.000 1.008 905 N HN 0.429 nan 8.380 nan 0.000 0.472 906 K N 0.348 120.723 120.400 -0.043 0.000 3.257 906 K HA -0.235 4.085 4.320 -0.000 0.000 0.270 906 K C -0.785 175.798 176.600 -0.029 0.000 0.984 906 K CA 0.733 57.005 56.287 -0.025 0.000 0.739 906 K CB -1.535 30.963 32.500 -0.004 0.000 1.351 906 K HN 0.349 nan 8.250 nan 0.000 0.463 907 E N -1.837 118.330 120.200 -0.055 0.000 2.513 907 E HA -0.236 4.114 4.350 -0.000 0.000 0.257 907 E C 0.842 177.396 176.600 -0.077 0.000 1.098 907 E CA 1.575 57.940 56.400 -0.059 0.000 0.752 907 E CB -1.644 28.047 29.700 -0.014 0.000 1.324 907 E HN 0.888 nan 8.360 nan 0.000 0.403 908 G N -1.463 107.238 108.800 -0.165 0.000 2.176 908 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.253 908 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.253 908 G C 0.827 175.739 174.900 0.021 0.000 0.979 908 G CA 0.397 45.348 45.100 -0.247 0.000 0.641 908 G HN 0.420 nan 8.290 nan 0.000 0.530 909 L N 0.946 122.191 121.223 0.037 0.000 2.017 909 L HA 0.141 4.481 4.340 -0.000 0.000 0.208 909 L C 2.557 179.484 176.870 0.096 0.000 1.073 909 L CA 2.877 57.767 54.840 0.084 0.000 0.745 909 L CB -0.294 41.798 42.059 0.054 0.000 0.894 909 L HN 0.252 nan 8.230 nan 0.000 0.432 910 E N -0.738 119.495 120.200 0.056 0.000 2.160 910 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 910 E C 2.345 179.039 176.600 0.157 0.000 0.991 910 E CA 1.474 57.923 56.400 0.083 0.000 0.810 910 E CB -0.834 28.894 29.700 0.046 0.000 0.742 910 E HN 0.596 nan 8.360 nan 0.000 0.466 911 C N 0.451 119.833 119.300 0.136 0.000 2.453 911 C HA -0.030 4.430 4.460 -0.000 0.000 0.277 911 C C 2.816 178.108 174.990 0.503 0.000 1.262 911 C CA 0.202 59.398 59.018 0.297 0.000 1.718 911 C CB -1.092 26.686 27.740 0.063 0.000 2.031 911 C HN 0.364 nan 8.230 nan 0.000 0.480 912 L N 0.457 121.922 121.223 0.404 0.000 2.191 912 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 912 L C 2.846 179.846 176.870 0.216 0.000 1.103 912 L CA 1.167 56.206 54.840 0.331 0.000 0.769 912 L CB -0.673 41.529 42.059 0.238 0.000 0.908 912 L HN 0.378 nan 8.230 nan 0.000 0.438 913 R N 0.234 120.850 120.500 0.193 0.000 2.096 913 R HA -0.213 4.127 4.340 -0.000 0.000 0.235 913 R C 2.277 178.656 176.300 0.132 0.000 1.127 913 R CA 1.458 57.638 56.100 0.133 0.000 0.968 913 R CB -0.164 30.206 30.300 0.117 0.000 0.861 913 R HN 0.214 nan 8.270 nan 0.000 0.440 914 L N 0.663 122.016 121.223 0.217 0.000 2.109 914 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 914 L C 2.007 178.926 176.870 0.081 0.000 1.086 914 L CA 1.300 56.257 54.840 0.195 0.000 0.760 914 L CB -0.523 41.739 42.059 0.337 0.000 0.910 914 L HN 0.213 nan 8.230 nan 0.000 0.437 915 L N 0.041 121.319 121.223 0.092 0.000 2.083 915 L HA -0.217 4.122 4.340 -0.000 0.000 0.209 915 L C 2.249 179.006 176.870 -0.190 0.000 1.083 915 L CA 1.887 56.593 54.840 -0.224 0.000 0.752 915 L CB -1.147 40.719 42.059 -0.321 0.000 0.899 915 L HN 0.459 nan 8.230 nan 0.000 0.433 916 N N -0.547 118.110 118.700 -0.071 0.000 2.166 916 N HA -0.194 4.546 4.740 -0.000 0.000 0.186 916 N C 1.723 177.179 175.510 -0.089 0.000 1.019 916 N CA 1.387 54.399 53.050 -0.063 0.000 0.856 916 N CB -0.024 38.458 38.487 -0.008 0.000 0.993 916 N HN 0.370 nan 8.380 nan 0.000 0.426 917 E N 0.201 120.355 120.200 -0.076 0.000 2.106 917 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 917 E C 2.138 178.627 176.600 -0.186 0.000 0.984 917 E CA 0.588 56.934 56.400 -0.090 0.000 0.806 917 E CB -0.168 29.504 29.700 -0.046 0.000 0.750 917 E HN 0.530 nan 8.360 nan 0.000 0.458 918 I N 1.033 121.432 120.570 -0.284 0.000 2.142 918 I HA -0.253 3.917 4.170 -0.000 0.000 0.240 918 I C 2.217 177.848 176.117 -0.810 0.000 1.078 918 I CA 0.732 61.698 61.300 -0.556 0.000 1.343 918 I CB -0.241 37.393 38.000 -0.610 0.000 1.046 918 I HN 0.064 nan 8.210 nan 0.000 0.405 919 I N 1.217 121.476 120.570 -0.518 0.000 2.226 919 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 919 I C 2.880 178.921 176.117 -0.128 0.000 1.100 919 I CA 1.648 62.772 61.300 -0.293 0.000 1.374 919 I CB -1.848 36.095 38.000 -0.096 0.000 1.057 919 I HN 0.171 nan 8.210 nan 0.000 0.413 920 A N 0.786 123.535 122.820 -0.118 0.000 1.908 920 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 920 A C 1.978 179.552 177.584 -0.017 0.000 1.181 920 A CA 2.052 54.067 52.037 -0.037 0.000 0.627 920 A CB -0.657 18.320 19.000 -0.039 0.000 0.818 920 A HN 0.369 nan 8.150 nan 0.000 0.445 921 D N -0.918 119.435 120.400 -0.079 0.000 2.178 921 D HA -0.074 4.565 4.640 -0.000 0.000 0.202 921 D C 1.553 177.938 176.300 0.143 0.000 0.974 921 D CA 0.814 54.818 54.000 0.007 0.000 0.841 921 D CB -0.321 40.468 40.800 -0.019 0.000 0.953 921 D HN 0.415 nan 8.370 nan 0.000 0.478 922 F N 1.446 121.303 119.950 -0.155 0.000 2.163 922 F HA -0.055 4.471 4.527 -0.000 0.000 0.297 922 F C 2.078 177.811 175.800 -0.111 0.000 1.094 922 F CA 0.528 58.340 58.000 -0.312 0.000 1.290 922 F CB -0.893 37.715 39.000 -0.654 0.000 1.017 922 F HN -0.088 nan 8.300 nan 0.000 0.483 923 D N 0.119 120.665 120.400 0.242 0.000 2.178 923 D HA -0.144 4.496 4.640 -0.000 0.000 0.201 923 D C 1.605 178.018 176.300 0.188 0.000 0.980 923 D CA 1.078 55.232 54.000 0.258 0.000 0.842 923 D CB -0.349 40.568 40.800 0.196 0.000 0.948 923 D HN 0.209 nan 8.370 nan 0.000 0.472 924 D N -0.165 120.321 120.400 0.143 0.000 2.348 924 D HA -0.020 4.620 4.640 -0.000 0.000 0.216 924 D C 2.049 178.445 176.300 0.161 0.000 0.970 924 D CA 0.093 54.168 54.000 0.124 0.000 0.889 924 D CB 0.108 40.959 40.800 0.085 0.000 0.912 924 D HN 0.283 nan 8.370 nan 0.000 0.524 925 L N -0.015 121.330 121.223 0.203 0.000 2.313 925 L HA -0.013 4.327 4.340 -0.000 0.000 0.214 925 L C 2.161 179.290 176.870 0.433 0.000 1.119 925 L CA 0.271 55.298 54.840 0.312 0.000 0.809 925 L CB -0.118 42.066 42.059 0.209 0.000 0.933 925 L HN 0.008 nan 8.230 nan 0.000 0.449 926 L N -1.125 120.290 121.223 0.320 0.000 2.353 926 L HA -0.133 4.207 4.340 -0.000 0.000 0.220 926 L C 2.183 179.166 176.870 0.189 0.000 1.133 926 L CA 0.620 55.602 54.840 0.235 0.000 0.798 926 L CB -0.438 41.708 42.059 0.145 0.000 0.922 926 L HN 0.140 nan 8.230 nan 0.000 0.445 927 S N -1.459 114.344 115.700 0.172 0.000 2.558 927 S HA 0.067 4.537 4.470 -0.000 0.000 0.217 927 S C 0.661 175.324 174.600 0.105 0.000 0.975 927 S CA 0.139 58.407 58.200 0.113 0.000 0.912 927 S CB 0.047 63.298 63.200 0.086 0.000 0.776 927 S HN 0.191 nan 8.310 nan 0.000 0.526 928 K N 2.260 122.751 120.400 0.152 0.000 2.339 928 K HA 0.175 4.495 4.320 -0.000 0.000 0.286 928 K C -2.062 174.545 176.600 0.013 0.000 1.050 928 K CA -1.936 54.391 56.287 0.067 0.000 0.956 928 K CB 0.453 32.986 32.500 0.054 0.000 0.990 928 K HN -0.083 nan 8.250 nan 0.000 0.475 929 P HA -0.263 nan 4.420 nan 0.000 0.218 929 P C 0.939 178.197 177.300 -0.070 0.000 1.152 929 P CA 1.739 64.819 63.100 -0.033 0.000 0.857 929 P CB 0.189 31.867 31.700 -0.038 0.000 0.787 930 K N -2.117 118.166 120.400 -0.196 0.000 2.439 930 K HA -0.031 4.289 4.320 -0.000 0.000 0.197 930 K C 0.631 177.090 176.600 -0.235 0.000 1.041 930 K CA 1.177 57.291 56.287 -0.290 0.000 0.970 930 K CB -0.493 31.708 32.500 -0.498 0.000 0.773 930 K HN 0.081 nan 8.250 nan 0.000 0.479 931 F N 1.595 121.577 119.950 0.053 0.000 2.654 931 F HA 0.208 4.734 4.527 -0.000 0.000 0.303 931 F C 1.513 177.295 175.800 -0.030 0.000 1.099 931 F CA -0.981 57.036 58.000 0.028 0.000 1.270 931 F CB 0.419 39.483 39.000 0.107 0.000 1.024 931 F HN 0.065 nan 8.300 nan 0.000 0.548 932 S N -0.691 115.086 115.700 0.129 0.000 2.440 932 S HA -0.144 4.326 4.470 -0.000 0.000 0.240 932 S C 2.149 176.765 174.600 0.026 0.000 1.014 932 S CA 1.292 59.528 58.200 0.060 0.000 0.980 932 S CB -0.778 62.442 63.200 0.033 0.000 0.775 932 S HN 0.373 nan 8.310 nan 0.000 0.499 933 G N 0.566 109.388 108.800 0.036 0.000 3.042 933 G HA2 0.396 4.356 3.960 -0.000 0.000 0.212 933 G HA3 0.396 4.356 3.960 -0.000 0.000 0.212 933 G C 0.057 174.921 174.900 -0.059 0.000 1.166 933 G CA -0.229 44.870 45.100 -0.001 0.000 0.767 933 G HN 0.423 nan 8.290 nan 0.000 0.546 934 V N 1.350 121.199 119.914 -0.109 0.000 2.407 934 V HA 0.333 4.453 4.120 -0.000 0.000 0.278 934 V C -0.531 175.417 176.094 -0.244 0.000 1.037 934 V CA -0.837 61.292 62.300 -0.286 0.000 0.900 934 V CB 1.630 33.052 31.823 -0.670 0.000 0.983 934 V HN 0.103 nan 8.190 nan 0.000 0.459 935 E N 3.824 123.888 120.200 -0.226 0.000 2.145 935 E HA 0.265 4.615 4.350 -0.000 0.000 0.270 935 E C -0.389 176.096 176.600 -0.190 0.000 0.906 935 E CA -0.621 55.676 56.400 -0.171 0.000 0.761 935 E CB 2.094 31.716 29.700 -0.130 0.000 1.116 935 E HN 0.570 nan 8.360 nan 0.000 0.408 936 K N 5.019 125.325 120.400 -0.156 0.000 2.312 936 K HA 0.114 4.434 4.320 -0.000 0.000 0.287 936 K C 0.734 177.216 176.600 -0.197 0.000 1.062 936 K CA -0.425 55.746 56.287 -0.194 0.000 0.934 936 K CB 0.442 32.863 32.500 -0.131 0.000 1.027 936 K HN 0.313 nan 8.250 nan 0.000 0.478 937 I N 3.552 123.969 120.570 -0.256 0.000 2.296 937 I HA -0.088 4.082 4.170 -0.000 0.000 0.242 937 I C 0.899 176.882 176.117 -0.223 0.000 1.087 937 I CA 1.272 62.444 61.300 -0.213 0.000 1.393 937 I CB -1.200 36.627 38.000 -0.289 0.000 1.093 937 I HN 0.792 nan 8.210 nan 0.000 0.421 938 K N 0.339 120.552 120.400 -0.311 0.000 2.719 938 K HA 0.312 4.632 4.320 -0.000 0.000 0.281 938 K C -1.089 175.309 176.600 -0.336 0.000 0.991 938 K CA -0.704 55.426 56.287 -0.263 0.000 0.760 938 K CB 1.162 33.552 32.500 -0.183 0.000 1.438 938 K HN -0.034 nan 8.250 nan 0.000 0.350 939 T N -0.315 114.111 114.554 -0.214 0.000 2.949 939 T HA 0.566 4.916 4.350 -0.000 0.000 0.300 939 T C -0.762 173.893 174.700 -0.075 0.000 0.988 939 T CA -0.713 61.289 62.100 -0.162 0.000 0.993 939 T CB 0.285 69.083 68.868 -0.116 0.000 0.984 939 T HN 0.403 nan 8.240 nan 0.000 0.442 940 I N 4.141 124.695 120.570 -0.027 0.000 2.291 940 I HA 0.579 4.749 4.170 -0.000 0.000 0.290 940 I C 1.452 177.571 176.117 0.004 0.000 1.050 940 I CA 0.587 61.892 61.300 0.009 0.000 1.245 940 I CB 0.235 38.275 38.000 0.068 0.000 1.405 940 I HN 1.151 nan 8.210 nan 0.000 0.478 941 G N 5.182 113.970 108.800 -0.020 0.000 2.620 941 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.315 941 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.315 941 G C 0.795 175.650 174.900 -0.076 0.000 1.179 941 G CA 0.638 45.717 45.100 -0.035 0.000 0.971 941 G HN 0.870 nan 8.290 nan 0.000 0.544 942 S N -0.330 115.324 115.700 -0.078 0.000 2.575 942 S HA 0.543 5.013 4.470 -0.000 0.000 0.237 942 S C 0.474 175.050 174.600 -0.040 0.000 0.975 942 S CA 0.991 59.087 58.200 -0.173 0.000 0.960 942 S CB 0.542 63.560 63.200 -0.304 0.000 0.822 942 S HN 0.879 nan 8.310 nan 0.000 0.472 943 T N 2.133 116.709 114.554 0.037 0.000 2.867 943 T HA 0.429 4.779 4.350 -0.000 0.000 0.282 943 T C -1.455 173.335 174.700 0.151 0.000 1.000 943 T CA -0.280 61.893 62.100 0.123 0.000 1.042 943 T CB 0.857 69.818 68.868 0.156 0.000 0.973 943 T HN 0.371 nan 8.240 nan 0.000 0.465 944 Y N 3.190 123.524 120.300 0.056 0.000 2.331 944 Y HA 0.580 5.130 4.550 -0.000 0.000 0.338 944 Y C -0.214 175.633 175.900 -0.089 0.000 0.992 944 Y CA -0.962 57.154 58.100 0.026 0.000 1.121 944 Y CB 1.125 39.651 38.460 0.109 0.000 1.184 944 Y HN 0.530 nan 8.280 nan 0.000 0.469 945 M N 6.160 125.514 119.600 -0.410 0.000 2.227 945 M HA 0.797 5.277 4.480 -0.000 0.000 0.335 945 M C -1.664 174.344 176.300 -0.487 0.000 1.053 945 M CA -0.338 54.616 55.300 -0.576 0.000 0.973 945 M CB 0.841 33.016 32.600 -0.708 0.000 1.623 945 M HN 0.784 nan 8.290 nan 0.000 0.434 946 A N 3.654 126.253 122.820 -0.367 0.000 2.594 946 A HA 1.029 5.349 4.320 -0.000 0.000 0.291 946 A C -1.853 175.576 177.584 -0.259 0.000 1.105 946 A CA -0.467 51.408 52.037 -0.269 0.000 0.694 946 A CB 1.737 20.663 19.000 -0.122 0.000 1.291 946 A HN 1.066 nan 8.150 nan 0.000 0.410 947 A N -0.154 122.524 122.820 -0.236 0.000 2.587 947 A HA 0.938 5.258 4.320 -0.000 0.000 0.293 947 A C -0.378 177.106 177.584 -0.168 0.000 1.087 947 A CA 0.112 52.037 52.037 -0.186 0.000 0.692 947 A CB 1.355 20.241 19.000 -0.191 0.000 1.291 947 A HN 2.190 nan 8.150 nan 0.000 0.407 948 T N -2.059 112.432 114.554 -0.104 0.000 2.893 948 T HA 0.698 5.048 4.350 -0.000 0.000 0.291 948 T C 0.614 175.242 174.700 -0.120 0.000 1.028 948 T CA 0.131 62.185 62.100 -0.077 0.000 0.995 948 T CB 1.469 70.347 68.868 0.017 0.000 1.051 948 T HN 2.594 nan 8.240 nan 0.000 0.470 949 G N 0.890 109.555 108.800 -0.224 0.000 2.148 949 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.203 949 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.203 949 G C 0.485 175.258 174.900 -0.212 0.000 0.993 949 G CA 0.070 44.926 45.100 -0.406 0.000 0.661 949 G HN 0.798 nan 8.290 nan 0.000 0.518 950 L N 1.292 122.396 121.223 -0.198 0.000 2.558 950 L HA 0.182 4.522 4.340 -0.000 0.000 0.225 950 L C 2.140 179.044 176.870 0.057 0.000 1.128 950 L CA 1.245 55.943 54.840 -0.237 0.000 0.868 950 L CB 0.203 42.117 42.059 -0.242 0.000 1.006 950 L HN 0.433 nan 8.230 nan 0.000 0.454 951 S N -1.097 114.622 115.700 0.032 0.000 2.552 951 S HA 0.530 5.000 4.470 -0.000 0.000 0.246 951 S C 0.431 175.072 174.600 0.067 0.000 1.019 951 S CA -0.408 57.824 58.200 0.053 0.000 1.045 951 S CB 0.185 63.386 63.200 0.001 0.000 0.784 951 S HN 0.169 nan 8.310 nan 0.000 0.453 965 Q N -0.701 118.978 119.800 -0.203 0.000 2.378 965 Q HA 0.139 4.478 4.340 -0.000 0.000 0.216 965 Q C 0.405 176.368 176.000 -0.061 0.000 0.892 965 Q CA 0.694 56.387 55.803 -0.183 0.000 0.931 965 Q CB 0.558 29.042 28.738 -0.423 0.000 1.086 965 Q HN 0.339 nan 8.270 nan 0.000 0.528 966 Y N -0.215 120.052 120.300 -0.055 0.000 2.449 966 Y HA 0.066 4.616 4.550 -0.000 0.000 0.254 966 Y C 1.850 177.553 175.900 -0.328 0.000 1.140 966 Y CA -0.022 57.925 58.100 -0.254 0.000 1.272 966 Y CB -0.381 37.960 38.460 -0.198 0.000 1.114 966 Y HN 0.179 nan 8.280 nan 0.000 0.525 967 M N -0.106 119.499 119.600 0.008 0.000 2.260 967 M HA -0.221 4.259 4.480 -0.000 0.000 0.261 967 M C 2.018 178.313 176.300 -0.008 0.000 1.066 967 M CA 2.133 57.444 55.300 0.020 0.000 1.082 967 M CB -0.922 31.717 32.600 0.065 0.000 1.388 967 M HN 0.339 nan 8.290 nan 0.000 0.419 968 H N 0.677 119.783 119.070 0.061 0.000 2.421 968 H HA -0.056 4.500 4.556 -0.000 0.000 0.298 968 H C 1.878 177.212 175.328 0.010 0.000 1.087 968 H CA 1.774 57.845 56.048 0.037 0.000 1.330 968 H CB -0.983 28.796 29.762 0.029 0.000 1.388 968 H HN 0.548 nan 8.280 nan 0.000 0.526 969 I N 1.341 121.663 120.570 -0.413 0.000 2.252 969 I HA -0.129 4.041 4.170 -0.000 0.000 0.245 969 I C 2.934 178.948 176.117 -0.170 0.000 1.102 969 I CA 1.195 62.333 61.300 -0.271 0.000 1.385 969 I CB -0.471 37.270 38.000 -0.431 0.000 1.064 969 I HN 0.365 nan 8.210 nan 0.000 0.414 970 G N -0.109 108.620 108.800 -0.118 0.000 2.422 970 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 970 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 970 G C 1.650 176.580 174.900 0.051 0.000 1.140 970 G CA 1.081 46.161 45.100 -0.033 0.000 0.775 970 G HN 0.249 nan 8.290 nan 0.000 0.545 971 T N 0.891 115.494 114.554 0.081 0.000 2.821 971 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 971 T C 2.307 177.090 174.700 0.139 0.000 1.046 971 T CA 1.420 63.618 62.100 0.162 0.000 1.139 971 T CB -0.168 68.804 68.868 0.173 0.000 0.871 971 T HN 0.205 nan 8.240 nan 0.000 0.454 972 M N 1.026 120.648 119.600 0.037 0.000 2.149 972 M HA -0.036 4.444 4.480 -0.000 0.000 0.261 972 M C 2.049 178.331 176.300 -0.030 0.000 1.064 972 M CA 1.269 56.567 55.300 -0.004 0.000 1.102 972 M CB -0.578 32.001 32.600 -0.035 0.000 1.369 972 M HN 0.047 nan 8.290 nan 0.000 0.408 973 V N 0.051 119.895 119.914 -0.117 0.000 2.515 973 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 973 V C 2.336 178.291 176.094 -0.232 0.000 1.058 973 V CA 1.546 63.684 62.300 -0.270 0.000 1.064 973 V CB -0.767 30.784 31.823 -0.454 0.000 0.675 973 V HN 0.409 nan 8.190 nan 0.000 0.461 974 E N -0.646 119.587 120.200 0.054 0.000 2.150 974 E HA -0.173 4.176 4.350 -0.000 0.000 0.193 974 E C 1.920 178.687 176.600 0.277 0.000 0.985 974 E CA 1.058 57.620 56.400 0.270 0.000 0.814 974 E CB -0.257 29.690 29.700 0.412 0.000 0.752 974 E HN 0.641 nan 8.360 nan 0.000 0.466 975 F N 1.178 121.069 119.950 -0.098 0.000 2.206 975 F HA 0.006 4.533 4.527 -0.000 0.000 0.298 975 F C 2.144 177.724 175.800 -0.367 0.000 1.090 975 F CA 1.097 58.780 58.000 -0.528 0.000 1.323 975 F CB -0.177 38.422 39.000 -0.668 0.000 1.028 975 F HN -0.032 nan 8.300 nan 0.000 0.492 976 A N -0.705 121.964 122.820 -0.252 0.000 1.969 976 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 976 A C 1.937 179.362 177.584 -0.265 0.000 1.169 976 A CA 1.405 53.245 52.037 -0.328 0.000 0.635 976 A CB -1.280 17.564 19.000 -0.260 0.000 0.810 976 A HN 0.477 nan 8.150 nan 0.000 0.445 977 Y N -0.161 120.061 120.300 -0.131 0.000 2.200 977 Y HA -0.047 4.503 4.550 -0.000 0.000 0.290 977 Y C 2.938 178.751 175.900 -0.144 0.000 1.137 977 Y CA 0.308 58.356 58.100 -0.085 0.000 1.163 977 Y CB -1.062 37.406 38.460 0.013 0.000 0.988 977 Y HN 0.324 nan 8.280 nan 0.000 0.518 978 A N -0.057 122.756 122.820 -0.012 0.000 1.972 978 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 978 A C 2.331 179.719 177.584 -0.327 0.000 1.169 978 A CA 1.414 53.387 52.037 -0.106 0.000 0.635 978 A CB -1.082 17.908 19.000 -0.016 0.000 0.810 978 A HN 0.462 nan 8.150 nan 0.000 0.446 979 L N -0.513 120.337 121.223 -0.622 0.000 2.083 979 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 979 L C 2.486 179.095 176.870 -0.435 0.000 1.083 979 L CA 1.092 55.400 54.840 -0.886 0.000 0.752 979 L CB -0.672 40.619 42.059 -1.280 0.000 0.899 979 L HN 0.258 nan 8.230 nan 0.000 0.433 980 V N 0.308 120.080 119.914 -0.238 0.000 2.343 980 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 980 V C 2.655 178.735 176.094 -0.023 0.000 1.051 980 V CA 1.976 64.233 62.300 -0.071 0.000 1.036 980 V CB -1.377 30.447 31.823 0.001 0.000 0.654 980 V HN 0.569 nan 8.190 nan 0.000 0.451 981 G N -0.164 108.616 108.800 -0.034 0.000 2.421 981 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 981 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 981 G C 1.669 176.583 174.900 0.023 0.000 1.171 981 G CA 0.582 45.679 45.100 -0.005 0.000 0.775 981 G HN 0.364 nan 8.290 nan 0.000 0.543 982 K N -0.143 120.273 120.400 0.028 0.000 2.057 982 K HA 0.035 4.355 4.320 -0.000 0.000 0.207 982 K C 2.388 179.092 176.600 0.175 0.000 1.049 982 K CA 0.546 56.903 56.287 0.116 0.000 0.931 982 K CB -0.648 31.973 32.500 0.202 0.000 0.714 982 K HN 0.327 nan 8.250 nan 0.000 0.440 983 L N 1.956 123.312 121.223 0.222 0.000 2.141 983 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 983 L C 1.519 178.464 176.870 0.124 0.000 1.094 983 L CA 1.783 56.747 54.840 0.208 0.000 0.763 983 L CB -0.418 41.784 42.059 0.239 0.000 0.908 983 L HN 0.068 nan 8.230 nan 0.000 0.437 984 D N -0.453 119.995 120.400 0.079 0.000 2.178 984 D HA -0.104 4.536 4.640 -0.000 0.000 0.202 984 D C 2.157 178.475 176.300 0.030 0.000 0.974 984 D CA 1.285 55.309 54.000 0.041 0.000 0.841 984 D CB 0.094 40.904 40.800 0.016 0.000 0.953 984 D HN 0.464 nan 8.370 nan 0.000 0.478 985 A N 1.074 123.926 122.820 0.054 0.000 1.873 985 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 985 A C 2.236 179.894 177.584 0.123 0.000 1.186 985 A CA 0.662 52.746 52.037 0.078 0.000 0.616 985 A CB -0.447 18.607 19.000 0.089 0.000 0.823 985 A HN 0.109 nan 8.150 nan 0.000 0.442 986 I N 0.712 121.340 120.570 0.097 0.000 2.163 986 I HA -0.247 3.922 4.170 -0.000 0.000 0.243 986 I C 2.026 178.185 176.117 0.070 0.000 1.085 986 I CA 1.509 62.863 61.300 0.090 0.000 1.347 986 I CB -1.501 36.538 38.000 0.064 0.000 1.044 986 I HN 0.336 nan 8.210 nan 0.000 0.408 987 N N 1.141 119.872 118.700 0.051 0.000 2.094 987 N HA -0.244 4.495 4.740 -0.000 0.000 0.191 987 N C 1.805 177.236 175.510 -0.132 0.000 1.023 987 N CA 1.337 54.371 53.050 -0.027 0.000 0.857 987 N CB -0.375 38.098 38.487 -0.024 0.000 1.013 987 N HN 0.254 nan 8.380 nan 0.000 0.426 988 K N 0.517 120.826 120.400 -0.153 0.000 2.032 988 K HA -0.122 4.198 4.320 -0.000 0.000 0.209 988 K C 1.572 177.841 176.600 -0.552 0.000 1.048 988 K CA 1.575 57.664 56.287 -0.329 0.000 0.927 988 K CB -0.301 32.002 32.500 -0.330 0.000 0.712 988 K HN 0.426 nan 8.250 nan 0.000 0.441 989 H N -1.657 117.243 119.070 -0.282 0.000 2.525 989 H HA 0.127 4.682 4.556 -0.000 0.000 0.275 989 H C 1.350 176.482 175.328 -0.326 0.000 0.984 989 H CA 1.115 56.972 56.048 -0.318 0.000 1.264 989 H CB 0.369 30.049 29.762 -0.137 0.000 1.432 989 H HN 0.293 nan 8.280 nan 0.000 0.549 990 S N -0.264 115.374 115.700 -0.104 0.000 2.557 990 S HA 0.032 4.501 4.470 -0.000 0.000 0.223 990 S C 0.086 174.769 174.600 0.139 0.000 0.969 990 S CA -0.574 57.662 58.200 0.061 0.000 0.927 990 S CB -0.744 62.508 63.200 0.086 0.000 0.806 990 S HN 0.337 nan 8.310 nan 0.000 0.489 991 F N 0.895 120.826 119.950 -0.031 0.000 3.090 991 F HA -0.193 4.334 4.527 -0.000 0.000 0.282 991 F C 0.636 176.363 175.800 -0.121 0.000 0.923 991 F CA 0.511 58.475 58.000 -0.061 0.000 0.977 991 F CB -2.348 36.633 39.000 -0.031 0.000 0.954 991 F HN 0.406 nan 8.300 nan 0.000 0.695 992 N N 1.101 119.739 118.700 -0.103 0.000 2.906 992 N HA 0.434 5.174 4.740 -0.000 0.000 0.327 992 N C -0.202 175.134 175.510 -0.289 0.000 1.344 992 N CA 0.205 53.063 53.050 -0.320 0.000 0.823 992 N CB 1.298 39.359 38.487 -0.711 0.000 1.351 992 N HN 0.182 nan 8.380 nan 0.000 0.604 993 D N -0.106 120.054 120.400 -0.401 0.000 2.940 993 D HA 0.122 4.762 4.640 -0.000 0.000 0.366 993 D C -0.697 175.531 176.300 -0.120 0.000 1.446 993 D CA -0.296 53.588 54.000 -0.193 0.000 0.780 993 D CB -1.028 39.707 40.800 -0.110 0.000 1.206 993 D HN 0.097 nan 8.370 nan 0.000 0.454 994 F N 1.703 121.654 119.950 0.001 0.000 2.572 994 F HA 0.244 4.771 4.527 0.000 0.000 0.370 994 F C 1.314 177.135 175.800 0.035 0.000 1.103 994 F CA 0.157 58.173 58.000 0.028 0.000 1.286 994 F CB 0.677 39.696 39.000 0.031 0.000 1.105 994 F HN -0.237 nan 8.300 nan 0.000 0.583 995 K N 3.044 123.602 120.400 0.263 0.000 2.371 995 K HA 0.549 4.869 4.320 -0.000 0.000 0.251 995 K C -1.321 175.358 176.600 0.131 0.000 0.934 995 K CA -1.173 55.204 56.287 0.150 0.000 0.798 995 K CB 2.608 35.167 32.500 0.097 0.000 1.204 995 K HN 0.328 nan 8.250 nan 0.000 0.427 996 L N 1.996 123.272 121.223 0.088 0.000 2.375 996 L HA 0.379 4.719 4.340 -0.000 0.000 0.271 996 L C -0.375 176.524 176.870 0.049 0.000 1.107 996 L CA 0.053 54.930 54.840 0.061 0.000 0.806 996 L CB 0.870 42.934 42.059 0.008 0.000 1.146 996 L HN 0.557 nan 8.230 nan 0.000 0.447 997 R N 3.651 124.185 120.500 0.055 0.000 2.468 997 R HA 0.595 4.935 4.340 -0.000 0.000 0.302 997 R C -1.905 174.435 176.300 0.066 0.000 1.041 997 R CA -0.537 55.599 56.100 0.058 0.000 0.899 997 R CB 1.108 31.450 30.300 0.070 0.000 1.167 997 R HN 0.521 nan 8.270 nan 0.000 0.483 998 V N 2.410 122.358 119.914 0.056 0.000 2.612 998 V HA 0.769 4.889 4.120 -0.000 0.000 0.301 998 V C 0.520 176.666 176.094 0.088 0.000 1.046 998 V CA -0.704 61.632 62.300 0.060 0.000 0.946 998 V CB 1.839 33.664 31.823 0.003 0.000 1.003 998 V HN 0.874 nan 8.190 nan 0.000 0.459 999 G N 3.232 112.095 108.800 0.106 0.000 2.719 999 G HA2 0.769 4.729 3.960 -0.000 0.000 0.298 999 G HA3 0.769 4.729 3.960 -0.000 0.000 0.298 999 G C -1.391 173.577 174.900 0.113 0.000 1.433 999 G CA -0.424 44.739 45.100 0.105 0.000 1.034 999 G HN 0.571 nan 8.290 nan 0.000 0.517 1000 I N 1.692 122.305 120.570 0.072 0.000 2.619 1000 I HA 0.475 4.645 4.170 -0.000 0.000 0.292 1000 I C -0.580 175.570 176.117 0.055 0.000 1.100 1000 I CA -0.873 60.461 61.300 0.056 0.000 1.043 1000 I CB 2.679 40.678 38.000 -0.001 0.000 1.239 1000 I HN 0.534 nan 8.210 nan 0.000 0.420 1001 N N 3.952 122.694 118.700 0.071 0.000 2.647 1001 N HA 0.486 5.226 4.740 -0.000 0.000 0.266 1001 N C -1.839 173.734 175.510 0.105 0.000 1.373 1001 N CA -0.480 52.606 53.050 0.061 0.000 0.807 1001 N CB 2.317 40.820 38.487 0.027 0.000 1.513 1001 N HN 0.766 nan 8.380 nan 0.000 0.505 1002 H N -0.401 118.666 119.070 -0.006 0.000 2.980 1002 H HA 0.754 5.310 4.556 -0.000 0.000 0.367 1002 H C -0.738 174.604 175.328 0.023 0.000 1.206 1002 H CA -0.191 55.864 56.048 0.012 0.000 1.126 1002 H CB 1.837 31.600 29.762 0.003 0.000 1.838 1002 H HN 0.875 nan 8.280 nan 0.000 0.552 1003 G N 0.937 109.750 108.800 0.022 0.000 2.352 1003 G HA2 0.156 4.116 3.960 -0.000 0.000 0.283 1003 G HA3 0.156 4.116 3.960 -0.000 0.000 0.283 1003 G C -3.371 171.575 174.900 0.078 0.000 1.308 1003 G CA -0.757 44.337 45.100 -0.010 0.000 0.892 1003 G HN 0.569 nan 8.290 nan 0.000 0.504 1004 P HA 0.488 nan 4.420 nan 0.000 0.275 1004 P C -0.083 177.270 177.300 0.088 0.000 1.228 1004 P CA 0.093 63.254 63.100 0.100 0.000 0.786 1004 P CB 1.575 33.325 31.700 0.084 0.000 0.927 1005 V N 0.288 120.273 119.914 0.118 0.000 3.206 1005 V HA 0.605 4.725 4.120 -0.000 0.000 0.305 1005 V C -0.902 175.286 176.094 0.157 0.000 1.257 1005 V CA -1.048 61.308 62.300 0.094 0.000 1.057 1005 V CB 2.369 34.193 31.823 0.002 0.000 1.075 1005 V HN 0.251 nan 8.190 nan 0.000 0.443 1006 I N 1.733 122.395 120.570 0.155 0.000 2.433 1006 I HA 0.840 5.010 4.170 -0.000 0.000 0.292 1006 I C 0.290 176.506 176.117 0.165 0.000 1.001 1006 I CA -0.438 60.984 61.300 0.203 0.000 1.119 1006 I CB 1.325 39.437 38.000 0.186 0.000 1.289 1006 I HN 1.123 nan 8.210 nan 0.000 0.438 1007 A N 4.034 126.954 122.820 0.167 0.000 2.350 1007 A HA 1.005 5.325 4.320 -0.000 0.000 0.324 1007 A C 0.058 177.687 177.584 0.075 0.000 1.118 1007 A CA -0.026 51.987 52.037 -0.041 0.000 0.783 1007 A CB 1.894 20.867 19.000 -0.045 0.000 1.236 1007 A HN 1.041 nan 8.150 nan 0.000 0.457 1008 G N -0.782 107.953 108.800 -0.110 0.000 2.350 1008 G HA2 0.494 4.454 3.960 -0.000 0.000 0.276 1008 G HA3 0.494 4.454 3.960 -0.000 0.000 0.276 1008 G C -1.453 173.573 174.900 0.210 0.000 1.313 1008 G CA 0.053 45.268 45.100 0.192 0.000 0.903 1008 G HN 1.335 nan 8.290 nan 0.000 0.490 1009 V N 0.500 120.594 119.914 0.299 0.000 2.732 1009 V HA 0.817 4.937 4.120 -0.000 0.000 0.310 1009 V C 0.194 176.422 176.094 0.223 0.000 1.053 1009 V CA -0.662 61.791 62.300 0.256 0.000 0.957 1009 V CB 1.665 33.605 31.823 0.195 0.000 1.018 1009 V HN 0.775 nan 8.190 nan 0.000 0.452 1010 I N 0.826 121.494 120.570 0.163 0.000 3.042 1010 I HA 0.797 4.967 4.170 -0.000 0.000 0.310 1010 I C 0.561 176.700 176.117 0.036 0.000 1.117 1010 I CA 0.410 61.724 61.300 0.022 0.000 1.003 1010 I CB 2.162 40.040 38.000 -0.202 0.000 1.228 1010 I HN 0.949 nan 8.210 nan 0.000 0.443 1011 G N 3.245 112.041 108.800 -0.007 0.000 2.642 1011 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.231 1011 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.231 1011 G C -0.012 174.888 174.900 0.002 0.000 1.338 1011 G CA 0.126 45.225 45.100 -0.001 0.000 0.883 1011 G HN 1.317 nan 8.290 nan 0.000 0.570 1012 A N -1.453 121.369 122.820 0.003 0.000 2.600 1012 A HA 0.526 4.846 4.320 -0.000 0.000 0.252 1012 A C 1.544 179.132 177.584 0.007 0.000 1.200 1012 A CA 1.426 53.463 52.037 -0.000 0.000 0.981 1012 A CB 0.332 19.327 19.000 -0.008 0.000 1.207 1012 A HN 0.749 nan 8.150 nan 0.000 0.577 1013 Q N 0.579 120.389 119.800 0.016 0.000 1.868 1013 Q HA 0.152 4.492 4.340 -0.000 0.000 0.233 1013 Q C -0.216 175.798 176.000 0.023 0.000 0.967 1013 Q CA 0.721 56.535 55.803 0.018 0.000 0.863 1013 Q CB 0.116 28.865 28.738 0.019 0.000 0.907 1013 Q HN 0.434 nan 8.270 nan 0.000 0.442 1014 K N 1.100 121.519 120.400 0.031 0.000 2.203 1014 K HA 0.407 4.727 4.320 -0.000 0.000 0.251 1014 K C -2.519 174.111 176.600 0.050 0.000 0.944 1014 K CA -1.935 54.373 56.287 0.035 0.000 0.829 1014 K CB 1.653 34.172 32.500 0.031 0.000 1.125 1014 K HN 0.123 nan 8.250 nan 0.000 0.430 1015 P HA 0.054 nan 4.420 nan 0.000 0.264 1015 P C -1.352 176.001 177.300 0.088 0.000 1.537 1015 P CA 0.088 63.234 63.100 0.075 0.000 1.189 1015 P CB 0.181 31.920 31.700 0.065 0.000 1.687 1016 Q N 2.076 121.937 119.800 0.103 0.000 2.357 1016 Q HA 0.263 4.603 4.340 -0.000 0.000 0.266 1016 Q C -0.822 175.259 176.000 0.134 0.000 1.021 1016 Q CA -0.895 54.968 55.803 0.099 0.000 0.784 1016 Q CB 1.401 30.176 28.738 0.062 0.000 1.243 1016 Q HN 0.354 nan 8.270 nan 0.000 0.465 1017 Y N 2.447 122.748 120.300 0.001 0.000 2.511 1017 Y HA 0.093 4.642 4.550 -0.000 0.000 0.332 1017 Y C -0.203 175.624 175.900 -0.122 0.000 1.177 1017 Y CA 1.062 59.150 58.100 -0.020 0.000 1.422 1017 Y CB 0.557 38.995 38.460 -0.037 0.000 1.271 1017 Y HN 0.600 nan 8.280 nan 0.000 0.550 1018 D N 4.054 124.035 120.400 -0.698 0.000 2.665 1018 D HA 0.432 5.072 4.640 -0.000 0.000 0.287 1018 D C -1.511 174.062 176.300 -1.213 0.000 1.266 1018 D CA -0.435 53.029 54.000 -0.893 0.000 0.830 1018 D CB 1.605 41.828 40.800 -0.962 0.000 1.356 1018 D HN 0.554 nan 8.370 nan 0.000 0.437 1019 I N -2.538 117.309 120.570 -1.204 0.000 2.647 1019 I HA 0.670 4.840 4.170 -0.000 0.000 0.295 1019 I C -1.000 174.578 176.117 -0.898 0.000 1.078 1019 I CA -0.719 60.089 61.300 -0.820 0.000 1.048 1019 I CB 2.546 40.259 38.000 -0.477 0.000 1.239 1019 I HN 0.178 nan 8.210 nan 0.000 0.421 1020 W N 3.309 124.529 121.300 -0.134 0.000 2.929 1020 W HA 0.786 5.446 4.660 -0.000 0.000 0.345 1020 W C 0.169 176.659 176.519 -0.048 0.000 1.151 1020 W CA -0.613 56.683 57.345 -0.083 0.000 1.111 1020 W CB 2.301 31.702 29.460 -0.099 0.000 1.449 1020 W HN 1.051 nan 8.180 nan 0.000 0.572 1021 G N 0.503 109.430 108.800 0.211 0.000 2.339 1021 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.381 1021 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.381 1021 G C -0.087 174.857 174.900 0.075 0.000 1.400 1021 G CA -0.256 44.916 45.100 0.120 0.000 1.002 1021 G HN 0.553 nan 8.290 nan 0.000 0.633 1022 N N -0.989 117.740 118.700 0.049 0.000 2.244 1022 N HA -0.084 4.655 4.740 -0.000 0.000 0.183 1022 N C 2.110 177.628 175.510 0.013 0.000 1.016 1022 N CA 2.852 55.916 53.050 0.024 0.000 0.866 1022 N CB 0.034 38.528 38.487 0.013 0.000 0.980 1022 N HN 0.501 nan 8.380 nan 0.000 0.430 1023 T N -0.593 113.970 114.554 0.016 0.000 2.788 1023 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 1023 T C 1.804 176.523 174.700 0.032 0.000 1.044 1023 T CA 1.373 63.476 62.100 0.006 0.000 1.139 1023 T CB -0.287 68.583 68.868 0.005 0.000 0.867 1023 T HN 0.076 nan 8.240 nan 0.000 0.454 1024 V N 1.970 121.912 119.914 0.046 0.000 2.548 1024 V HA -0.130 3.990 4.120 -0.000 0.000 0.249 1024 V C 2.106 178.247 176.094 0.078 0.000 1.055 1024 V CA 1.369 63.728 62.300 0.098 0.000 1.065 1024 V CB -0.769 31.084 31.823 0.050 0.000 0.681 1024 V HN 0.542 nan 8.190 nan 0.000 0.462 1025 N N 0.233 118.942 118.700 0.016 0.000 2.106 1025 N HA -0.135 4.604 4.740 -0.000 0.000 0.188 1025 N C 1.786 177.250 175.510 -0.076 0.000 1.029 1025 N CA 1.310 54.334 53.050 -0.044 0.000 0.848 1025 N CB -0.177 38.298 38.487 -0.020 0.000 1.007 1025 N HN 0.281 nan 8.380 nan 0.000 0.423 1026 V N 1.522 121.414 119.914 -0.037 0.000 2.407 1026 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 1026 V C 2.359 178.434 176.094 -0.032 0.000 1.055 1026 V CA 1.753 64.029 62.300 -0.039 0.000 1.049 1026 V CB -0.866 30.940 31.823 -0.028 0.000 0.662 1026 V HN 0.335 nan 8.190 nan 0.000 0.455 1027 A N -0.469 122.361 122.820 0.018 0.000 1.883 1027 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 1027 A C 2.576 180.165 177.584 0.008 0.000 1.186 1027 A CA 2.392 54.489 52.037 0.100 0.000 0.624 1027 A CB -0.881 18.279 19.000 0.266 0.000 0.822 1027 A HN 0.494 nan 8.150 nan 0.000 0.444 1028 S N -1.036 114.478 115.700 -0.311 0.000 2.382 1028 S HA -0.159 4.311 4.470 -0.000 0.000 0.228 1028 S C 2.162 176.559 174.600 -0.338 0.000 1.027 1028 S CA 1.124 58.861 58.200 -0.773 0.000 0.991 1028 S CB -0.368 62.130 63.200 -1.171 0.000 0.823 1028 S HN 0.514 nan 8.310 nan 0.000 0.469 1029 R N 0.471 120.852 120.500 -0.198 0.000 2.115 1029 R HA 0.105 4.445 4.340 -0.000 0.000 0.230 1029 R C 2.062 178.323 176.300 -0.064 0.000 1.111 1029 R CA 0.812 56.844 56.100 -0.114 0.000 0.976 1029 R CB -0.621 29.630 30.300 -0.082 0.000 0.870 1029 R HN 0.470 nan 8.270 nan 0.000 0.445 1030 M N 0.594 120.169 119.600 -0.043 0.000 2.374 1030 M HA -0.120 4.359 4.480 -0.000 0.000 0.264 1030 M C 1.472 177.792 176.300 0.034 0.000 1.067 1030 M CA 1.192 56.494 55.300 0.003 0.000 1.103 1030 M CB -0.711 31.904 32.600 0.025 0.000 1.402 1030 M HN 0.017 nan 8.290 nan 0.000 0.444 1031 D N 0.125 120.531 120.400 0.011 0.000 2.214 1031 D HA -0.066 4.573 4.640 -0.000 0.000 0.217 1031 D C 1.910 178.223 176.300 0.022 0.000 0.973 1031 D CA 1.895 55.918 54.000 0.040 0.000 0.880 1031 D CB -0.052 40.780 40.800 0.054 0.000 1.031 1031 D HN 0.292 nan 8.370 nan 0.000 0.468 1032 S N -0.894 114.790 115.700 -0.028 0.000 2.419 1032 S HA -0.157 4.313 4.470 -0.000 0.000 0.235 1032 S C 1.825 176.430 174.600 0.008 0.000 1.019 1032 S CA 1.736 59.925 58.200 -0.017 0.000 0.982 1032 S CB -1.110 62.059 63.200 -0.051 0.000 0.789 1032 S HN 0.412 nan 8.310 nan 0.000 0.490 1033 T N -1.705 112.856 114.554 0.012 0.000 3.176 1033 T HA 0.529 4.879 4.350 -0.000 0.000 0.263 1033 T C 0.770 175.514 174.700 0.074 0.000 1.021 1033 T CA -0.052 62.064 62.100 0.028 0.000 0.905 1033 T CB 0.105 68.975 68.868 0.004 0.000 1.057 1033 T HN 0.408 nan 8.240 nan 0.000 0.558 1034 G N 0.721 109.578 108.800 0.095 0.000 2.543 1034 G HA2 0.570 4.530 3.960 -0.000 0.000 0.290 1034 G HA3 0.570 4.530 3.960 -0.000 0.000 0.290 1034 G C -1.029 173.960 174.900 0.149 0.000 1.310 1034 G CA -0.563 44.638 45.100 0.169 0.000 1.025 1034 G HN 0.356 nan 8.290 nan 0.000 0.502 1035 V N 0.107 120.102 119.914 0.135 0.000 2.680 1035 V HA 0.324 4.444 4.120 -0.000 0.000 0.309 1035 V C 0.306 176.387 176.094 -0.022 0.000 1.052 1035 V CA -0.695 61.616 62.300 0.018 0.000 0.908 1035 V CB 1.760 33.510 31.823 -0.122 0.000 1.001 1035 V HN 0.595 nan 8.190 nan 0.000 0.431 1036 L N 3.961 125.180 121.223 -0.008 0.000 2.559 1036 L HA 0.112 4.452 4.340 -0.000 0.000 0.282 1036 L C 1.026 177.878 176.870 -0.030 0.000 1.232 1036 L CA 0.650 55.492 54.840 0.004 0.000 0.885 1036 L CB -0.185 41.888 42.059 0.023 0.000 1.131 1036 L HN 0.781 nan 8.230 nan 0.000 0.498 1037 D N 0.318 120.714 120.400 -0.007 0.000 3.079 1037 D HA -0.145 4.495 4.640 -0.000 0.000 0.214 1037 D C -0.130 176.150 176.300 -0.034 0.000 1.145 1037 D CA 1.221 55.215 54.000 -0.010 0.000 0.958 1037 D CB -0.265 40.525 40.800 -0.016 0.000 1.117 1037 D HN 0.411 nan 8.370 nan 0.000 0.416 1038 K N -0.008 120.355 120.400 -0.060 0.000 2.340 1038 K HA 0.660 4.980 4.320 -0.000 0.000 0.244 1038 K C 0.310 176.929 176.600 0.033 0.000 0.973 1038 K CA -0.663 55.571 56.287 -0.089 0.000 0.828 1038 K CB 1.861 34.127 32.500 -0.390 0.000 1.226 1038 K HN 0.006 nan 8.250 nan 0.000 0.437 1039 I N 1.763 122.393 120.570 0.100 0.000 2.382 1039 I HA 0.200 4.370 4.170 -0.000 0.000 0.285 1039 I C -0.093 176.165 176.117 0.235 0.000 1.007 1039 I CA -0.633 60.728 61.300 0.102 0.000 1.142 1039 I CB 1.741 39.739 38.000 -0.005 0.000 1.289 1039 I HN 0.326 nan 8.210 nan 0.000 0.453 1040 Q N 6.763 126.704 119.800 0.235 0.000 2.303 1040 Q HA 0.570 4.910 4.340 -0.000 0.000 0.257 1040 Q C -0.972 175.079 176.000 0.085 0.000 0.941 1040 Q CA -0.605 55.324 55.803 0.210 0.000 0.931 1040 Q CB 1.870 30.726 28.738 0.197 0.000 1.215 1040 Q HN 0.646 nan 8.270 nan 0.000 0.437 1041 V N 0.609 120.558 119.914 0.059 0.000 3.103 1041 V HA 0.722 4.842 4.120 -0.000 0.000 0.318 1041 V C 0.140 176.262 176.094 0.047 0.000 1.114 1041 V CA -0.553 61.770 62.300 0.038 0.000 1.020 1041 V CB 1.357 33.188 31.823 0.014 0.000 1.085 1041 V HN 0.882 nan 8.190 nan 0.000 0.446 1042 T N -2.068 112.508 114.554 0.036 0.000 2.810 1042 T HA 0.370 4.720 4.350 -0.000 0.000 0.277 1042 T C 0.915 175.653 174.700 0.064 0.000 0.973 1042 T CA 0.595 62.721 62.100 0.043 0.000 0.949 1042 T CB 1.304 70.172 68.868 -0.001 0.000 1.075 1042 T HN 0.964 nan 8.240 nan 0.000 0.537 1043 E N 0.379 120.629 120.200 0.083 0.000 2.031 1043 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 1043 E C 1.840 178.398 176.600 -0.069 0.000 0.994 1043 E CA 1.640 58.070 56.400 0.049 0.000 0.800 1043 E CB -0.117 29.654 29.700 0.118 0.000 0.752 1043 E HN 0.794 nan 8.360 nan 0.000 0.447 1044 E N -0.234 119.945 120.200 -0.035 0.000 2.150 1044 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 1044 E C 2.020 178.646 176.600 0.044 0.000 0.985 1044 E CA 1.522 57.910 56.400 -0.021 0.000 0.814 1044 E CB -0.400 29.280 29.700 -0.032 0.000 0.752 1044 E HN 0.159 nan 8.360 nan 0.000 0.466 1045 T N -0.004 114.591 114.554 0.069 0.000 2.821 1045 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 1045 T C 1.966 176.615 174.700 -0.084 0.000 1.046 1045 T CA 1.371 63.534 62.100 0.104 0.000 1.139 1045 T CB -0.313 68.642 68.868 0.144 0.000 0.871 1045 T HN 0.214 nan 8.240 nan 0.000 0.454 1046 S N 0.698 116.316 115.700 -0.136 0.000 2.383 1046 S HA 0.006 4.475 4.470 -0.000 0.000 0.227 1046 S C 2.017 176.475 174.600 -0.236 0.000 1.026 1046 S CA 0.752 58.807 58.200 -0.242 0.000 0.981 1046 S CB -0.449 62.438 63.200 -0.521 0.000 0.818 1046 S HN 0.436 nan 8.310 nan 0.000 0.472 1047 L N 1.091 122.184 121.223 -0.216 0.000 2.017 1047 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 1047 L C 2.462 179.241 176.870 -0.152 0.000 1.073 1047 L CA 0.929 55.669 54.840 -0.166 0.000 0.745 1047 L CB -0.589 41.393 42.059 -0.127 0.000 0.894 1047 L HN 0.338 nan 8.230 nan 0.000 0.432 1048 I N -0.011 120.429 120.570 -0.218 0.000 2.226 1048 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 1048 I C 2.557 178.565 176.117 -0.182 0.000 1.100 1048 I CA 1.668 62.770 61.300 -0.329 0.000 1.374 1048 I CB -0.943 36.685 38.000 -0.621 0.000 1.057 1048 I HN 0.275 nan 8.210 nan 0.000 0.413 1049 L N 0.019 121.147 121.223 -0.158 0.000 2.083 1049 L HA -0.250 4.090 4.340 -0.000 0.000 0.209 1049 L C 2.718 179.654 176.870 0.110 0.000 1.083 1049 L CA 1.346 56.150 54.840 -0.060 0.000 0.752 1049 L CB -0.484 41.471 42.059 -0.174 0.000 0.899 1049 L HN 0.348 nan 8.230 nan 0.000 0.433 1050 Q N -0.695 119.120 119.800 0.024 0.000 2.084 1050 Q HA -0.201 4.138 4.340 -0.000 0.000 0.202 1050 Q C 2.234 178.261 176.000 0.045 0.000 0.978 1050 Q CA 2.124 57.952 55.803 0.042 0.000 0.844 1050 Q CB -0.330 28.398 28.738 -0.016 0.000 0.898 1050 Q HN 0.647 nan 8.270 nan 0.000 0.426 1051 T N -0.732 113.837 114.554 0.025 0.000 2.881 1051 T HA -0.093 4.257 4.350 -0.000 0.000 0.270 1051 T C 1.682 176.422 174.700 0.066 0.000 1.068 1051 T CA 0.824 62.950 62.100 0.044 0.000 1.131 1051 T CB -0.223 68.681 68.868 0.061 0.000 0.871 1051 T HN 0.176 nan 8.240 nan 0.000 0.479 1052 L N 0.635 121.917 121.223 0.099 0.000 2.599 1052 L HA 0.359 4.699 4.340 -0.000 0.000 0.230 1052 L C 1.776 178.684 176.870 0.063 0.000 1.141 1052 L CA 0.386 55.302 54.840 0.126 0.000 0.877 1052 L CB -0.514 41.678 42.059 0.222 0.000 1.009 1052 L HN 0.630 nan 8.230 nan 0.000 0.447 1053 G N -0.812 108.010 108.800 0.037 0.000 2.164 1053 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.212 1053 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.212 1053 G C -0.419 174.382 174.900 -0.165 0.000 1.031 1053 G CA -0.610 44.449 45.100 -0.069 0.000 0.730 1053 G HN 0.215 nan 8.290 nan 0.000 0.501 1054 Y N 0.456 120.763 120.300 0.012 0.000 2.377 1054 Y HA 0.607 5.157 4.550 -0.000 0.000 0.339 1054 Y C 0.982 176.895 175.900 0.022 0.000 1.011 1054 Y CA -0.348 57.767 58.100 0.025 0.000 1.093 1054 Y CB 1.980 40.450 38.460 0.017 0.000 1.201 1054 Y HN 0.119 nan 8.280 nan 0.000 0.455 1055 T N 2.977 117.652 114.554 0.201 0.000 2.806 1055 T HA 0.466 4.815 4.350 -0.000 0.000 0.290 1055 T C -0.716 174.085 174.700 0.169 0.000 0.966 1055 T CA -0.348 61.838 62.100 0.142 0.000 1.060 1055 T CB 0.056 68.992 68.868 0.112 0.000 0.927 1055 T HN 0.596 nan 8.240 nan 0.000 0.485 1056 C N 2.660 122.045 119.300 0.141 0.000 2.547 1056 C HA 0.700 5.159 4.460 -0.000 0.000 0.313 1056 C C 0.386 175.529 174.990 0.255 0.000 1.191 1056 C CA -0.840 58.287 59.018 0.183 0.000 1.474 1056 C CB 1.636 29.428 27.740 0.087 0.000 2.081 1056 C HN 0.878 nan 8.230 nan 0.000 0.476 1057 T N 1.400 116.132 114.554 0.297 0.000 2.779 1057 T HA 0.259 4.609 4.350 -0.000 0.000 0.280 1057 T C -0.085 174.714 174.700 0.164 0.000 0.987 1057 T CA -0.209 62.041 62.100 0.249 0.000 0.966 1057 T CB 0.932 69.932 68.868 0.221 0.000 0.933 1057 T HN 0.863 nan 8.240 nan 0.000 0.442 1058 C N 4.497 123.796 119.300 -0.001 0.000 2.634 1058 C HA 0.157 4.617 4.460 -0.000 0.000 0.418 1058 C C 2.094 176.896 174.990 -0.313 0.000 1.373 1058 C CA -0.145 58.596 59.018 -0.462 0.000 1.756 1058 C CB -0.509 26.983 27.740 -0.413 0.000 2.589 1058 C HN 0.950 nan 8.230 nan 0.000 0.602 1059 R N 3.029 123.227 120.500 -0.504 0.000 2.223 1059 R HA 0.289 4.629 4.340 -0.000 0.000 0.198 1059 R C 0.920 177.059 176.300 -0.268 0.000 0.984 1059 R CA 1.298 57.143 56.100 -0.426 0.000 1.018 1059 R CB -0.127 29.633 30.300 -0.900 0.000 0.945 1059 R HN 1.190 nan 8.270 nan 0.000 0.479 1060 G N 0.624 109.232 108.800 -0.319 0.000 2.422 1060 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.607 1060 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.607 1060 G C -1.321 173.460 174.900 -0.198 0.000 1.270 1060 G CA -0.442 44.531 45.100 -0.211 0.000 0.992 1060 G HN 0.077 nan 8.290 nan 0.000 0.499 1061 I N 1.402 121.896 120.570 -0.127 0.000 2.315 1061 I HA 0.574 4.744 4.170 -0.000 0.000 0.291 1061 I C 0.798 176.869 176.117 -0.077 0.000 1.006 1061 I CA -0.575 60.667 61.300 -0.098 0.000 1.265 1061 I CB 1.230 39.189 38.000 -0.068 0.000 1.387 1061 I HN 0.660 nan 8.210 nan 0.000 0.475 1062 I N 2.285 122.810 120.570 -0.074 0.000 2.569 1062 I HA 0.516 4.686 4.170 -0.000 0.000 0.296 1062 I C -0.241 175.851 176.117 -0.041 0.000 1.028 1062 I CA -0.803 60.464 61.300 -0.054 0.000 1.082 1062 I CB 1.813 39.779 38.000 -0.056 0.000 1.264 1062 I HN 0.439 nan 8.210 nan 0.000 0.429 1063 N N 4.680 123.361 118.700 -0.031 0.000 2.421 1063 N HA 0.182 4.922 4.740 -0.000 0.000 0.260 1063 N C -0.997 174.498 175.510 -0.025 0.000 1.173 1063 N CA -0.165 52.870 53.050 -0.025 0.000 0.960 1063 N CB 0.957 39.432 38.487 -0.019 0.000 1.273 1063 N HN 0.476 nan 8.380 nan 0.000 0.497 1064 V N 3.939 123.837 119.914 -0.028 0.000 2.432 1064 V HA 0.024 4.144 4.120 -0.000 0.000 0.271 1064 V C 0.620 176.698 176.094 -0.026 0.000 1.046 1064 V CA -0.756 61.526 62.300 -0.030 0.000 0.945 1064 V CB 0.983 32.786 31.823 -0.035 0.000 0.992 1064 V HN 0.568 nan 8.190 nan 0.000 0.471 1065 K N 4.767 125.151 120.400 -0.026 0.000 2.365 1065 K HA 0.170 4.490 4.320 -0.000 0.000 0.268 1065 K C 1.130 177.716 176.600 -0.024 0.000 1.173 1065 K CA 1.388 57.661 56.287 -0.023 0.000 1.204 1065 K CB -0.691 31.794 32.500 -0.024 0.000 0.832 1065 K HN 1.061 nan 8.250 nan 0.000 0.481 1066 G N 4.091 112.880 108.800 -0.019 0.000 2.234 1066 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.235 1066 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.235 1066 G C 0.850 175.740 174.900 -0.016 0.000 0.997 1066 G CA 0.283 45.373 45.100 -0.017 0.000 0.623 1066 G HN 0.546 nan 8.290 nan 0.000 0.514 1067 K N 0.481 120.869 120.400 -0.019 0.000 2.350 1067 K HA 0.471 4.791 4.320 -0.000 0.000 0.196 1067 K C 1.497 178.087 176.600 -0.018 0.000 1.084 1067 K CA 1.408 57.683 56.287 -0.019 0.000 0.967 1067 K CB 0.576 33.062 32.500 -0.023 0.000 0.950 1067 K HN 1.668 nan 8.250 nan 0.000 0.512 1068 G N 1.926 110.715 108.800 -0.019 0.000 2.512 1068 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.210 1068 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.210 1068 G C -1.353 173.534 174.900 -0.022 0.000 1.295 1068 G CA -0.539 44.550 45.100 -0.018 0.000 0.934 1068 G HN 0.115 nan 8.290 nan 0.000 0.554 1069 D N 1.167 121.554 120.400 -0.021 0.000 2.412 1069 D HA 0.457 5.097 4.640 -0.000 0.000 0.257 1069 D C 0.503 176.786 176.300 -0.029 0.000 1.217 1069 D CA 0.714 54.698 54.000 -0.027 0.000 0.897 1069 D CB 0.375 41.161 40.800 -0.024 0.000 1.132 1069 D HN 0.506 nan 8.370 nan 0.000 0.493 1070 L N 2.416 123.617 121.223 -0.037 0.000 2.362 1070 L HA 0.359 4.699 4.340 -0.000 0.000 0.275 1070 L C 0.448 177.284 176.870 -0.057 0.000 0.998 1070 L CA -0.944 53.874 54.840 -0.037 0.000 0.820 1070 L CB 2.166 44.204 42.059 -0.035 0.000 1.270 1070 L HN 0.059 nan 8.230 nan 0.000 0.415 1071 K N 2.247 122.620 120.400 -0.045 0.000 2.258 1071 K HA 0.427 4.747 4.320 -0.000 0.000 0.284 1071 K C -0.395 176.156 176.600 -0.082 0.000 1.051 1071 K CA -0.192 56.041 56.287 -0.091 0.000 0.923 1071 K CB 1.045 33.519 32.500 -0.043 0.000 1.046 1071 K HN 0.741 nan 8.250 nan 0.000 0.474 1072 T N 0.446 114.861 114.554 -0.232 0.000 2.916 1072 T HA 0.494 4.844 4.350 -0.000 0.000 0.292 1072 T C -1.061 173.387 174.700 -0.420 0.000 1.055 1072 T CA -0.739 61.255 62.100 -0.176 0.000 1.009 1072 T CB 0.783 69.540 68.868 -0.186 0.000 1.118 1072 T HN 0.360 nan 8.240 nan 0.000 0.497 1073 Y N -0.310 119.846 120.300 -0.240 0.000 2.570 1073 Y HA 0.735 5.285 4.550 -0.000 0.000 0.345 1073 Y C -0.772 174.993 175.900 -0.225 0.000 1.014 1073 Y CA -1.822 56.141 58.100 -0.229 0.000 1.063 1073 Y CB 1.566 39.978 38.460 -0.079 0.000 1.272 1073 Y HN 0.604 nan 8.280 nan 0.000 0.477 1074 F N 0.899 120.947 119.950 0.163 0.000 2.427 1074 F HA 0.504 5.031 4.527 0.000 0.000 0.346 1074 F C -0.142 175.727 175.800 0.115 0.000 1.120 1074 F CA -1.477 56.585 58.000 0.102 0.000 1.033 1074 F CB 1.136 40.179 39.000 0.070 0.000 1.126 1074 F HN 0.047 nan 8.300 nan 0.000 0.462 1075 V N 4.060 124.148 119.914 0.290 0.000 2.637 1075 V HA 0.076 4.196 4.120 -0.000 0.000 0.296 1075 V C 0.227 176.460 176.094 0.231 0.000 1.046 1075 V CA -0.554 61.867 62.300 0.201 0.000 1.066 1075 V CB 0.344 32.221 31.823 0.090 0.000 0.968 1075 V HN 0.563 nan 8.190 nan 0.000 0.483 1076 N N 3.212 122.054 118.700 0.236 0.000 2.414 1076 N HA 0.290 5.030 4.740 -0.000 0.000 0.256 1076 N C 0.140 175.786 175.510 0.228 0.000 1.029 1076 N CA -0.093 53.077 53.050 0.201 0.000 0.948 1076 N CB 1.485 40.067 38.487 0.159 0.000 1.102 1076 N HN 0.687 nan 8.380 nan 0.000 0.496 1077 T N 0.000 114.666 114.554 0.187 0.000 3.816 1077 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1077 T CA 0.000 62.174 62.100 0.124 0.000 1.349 1077 T CB 0.000 68.910 68.868 0.071 0.000 0.612 1077 T HN 0.000 nan 8.240 nan 0.000 0.658