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 1cju_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 0.000 176.096 175.900 0.327 0.000 1.272 878 Y CA 0.000 58.187 58.100 0.144 0.000 1.940 878 Y CB 0.000 38.511 38.460 0.084 0.000 1.050 879 H N 4.293 123.492 119.070 0.214 0.000 2.556 879 H HA 0.362 4.918 4.556 -0.000 0.000 0.310 879 H C -0.476 174.670 175.328 -0.303 0.000 1.057 879 H CA -0.743 55.298 56.048 -0.012 0.000 1.264 879 H CB 1.871 31.673 29.762 0.067 0.000 1.404 879 H HN 0.481 nan 8.280 nan 0.000 0.462 880 Q N 2.468 122.215 119.800 -0.088 0.000 2.214 880 Q HA 0.304 4.644 4.340 -0.000 0.000 0.251 880 Q C -0.672 175.375 176.000 0.079 0.000 0.936 880 Q CA -0.713 55.004 55.803 -0.143 0.000 0.894 880 Q CB 1.631 30.295 28.738 -0.123 0.000 1.252 880 Q HN 0.523 nan 8.270 nan 0.000 0.448 881 S N 1.910 117.607 115.700 -0.005 0.000 2.509 881 S HA 0.594 5.064 4.470 -0.000 0.000 0.297 881 S C -1.649 172.987 174.600 0.060 0.000 1.118 881 S CA -0.373 57.891 58.200 0.106 0.000 1.074 881 S CB 0.424 63.652 63.200 0.047 0.000 1.038 881 S HN 0.495 nan 8.310 nan 0.000 0.498 882 Y N 1.523 121.817 120.300 -0.010 0.000 2.570 882 Y HA 0.449 4.999 4.550 -0.000 0.000 0.345 882 Y C 1.090 176.992 175.900 0.004 0.000 1.014 882 Y CA -1.088 57.006 58.100 -0.010 0.000 1.063 882 Y CB 1.475 39.921 38.460 -0.023 0.000 1.272 882 Y HN 0.632 nan 8.280 nan 0.000 0.477 883 D N -0.154 120.347 120.400 0.169 0.000 2.338 883 D HA 0.029 4.669 4.640 -0.000 0.000 0.224 883 D C -0.312 176.073 176.300 0.142 0.000 0.967 883 D CA 1.052 55.124 54.000 0.120 0.000 0.896 883 D CB 0.699 41.550 40.800 0.085 0.000 1.028 883 D HN 0.306 nan 8.370 nan 0.000 0.493 884 C N 2.217 121.617 119.300 0.167 0.000 2.534 884 C HA 0.529 4.989 4.460 -0.000 0.000 0.309 884 C C -0.627 174.428 174.990 0.108 0.000 1.072 884 C CA -0.396 58.761 59.018 0.232 0.000 1.441 884 C CB -0.558 27.369 27.740 0.311 0.000 1.906 884 C HN -0.131 nan 8.230 nan 0.000 0.429 885 V N 4.806 124.764 119.914 0.073 0.000 2.588 885 V HA 0.452 4.572 4.120 -0.000 0.000 0.304 885 V C -0.008 176.102 176.094 0.028 0.000 1.042 885 V CA -0.560 61.690 62.300 -0.083 0.000 0.877 885 V CB 1.738 33.469 31.823 -0.154 0.000 0.996 885 V HN 0.855 nan 8.190 nan 0.000 0.425 886 C N 6.797 126.086 119.300 -0.018 0.000 2.223 886 C HA 0.680 5.140 4.460 -0.000 0.000 0.324 886 C C 0.129 175.112 174.990 -0.010 0.000 1.196 886 C CA -0.329 58.732 59.018 0.071 0.000 1.628 886 C CB -0.613 27.192 27.740 0.109 0.000 2.229 886 C HN 0.690 nan 8.230 nan 0.000 0.486 887 V N 7.867 127.786 119.914 0.009 0.000 2.644 887 V HA 0.524 4.644 4.120 -0.000 0.000 0.295 887 V C 0.222 176.315 176.094 -0.001 0.000 1.053 887 V CA -0.279 61.996 62.300 -0.040 0.000 0.987 887 V CB 1.626 33.446 31.823 -0.005 0.000 1.006 887 V HN 0.916 nan 8.190 nan 0.000 0.472 888 M N 4.079 123.623 119.600 -0.094 0.000 2.433 888 M HA 0.611 5.091 4.480 -0.000 0.000 0.290 888 M C -2.488 173.722 176.300 -0.150 0.000 1.173 888 M CA -0.355 54.934 55.300 -0.017 0.000 0.905 888 M CB 2.214 34.816 32.600 0.003 0.000 1.692 888 M HN 0.529 nan 8.290 nan 0.000 0.462 889 F N 2.794 122.746 119.950 0.004 0.000 2.536 889 F HA 0.738 5.265 4.527 -0.000 0.000 0.322 889 F C -0.240 175.569 175.800 0.014 0.000 1.144 889 F CA -0.525 57.479 58.000 0.008 0.000 0.924 889 F CB 2.307 41.300 39.000 -0.011 0.000 1.181 889 F HN 0.643 nan 8.300 nan 0.000 0.438 890 A N 2.747 125.673 122.820 0.177 0.000 2.310 890 A HA 0.755 5.075 4.320 -0.000 0.000 0.304 890 A C -0.637 177.013 177.584 0.109 0.000 1.231 890 A CA -0.461 51.630 52.037 0.090 0.000 0.799 890 A CB 0.688 19.674 19.000 -0.023 0.000 1.162 890 A HN 0.596 nan 8.150 nan 0.000 0.486 891 S N 1.098 116.851 115.700 0.088 0.000 2.722 891 S HA 0.697 5.167 4.470 -0.000 0.000 0.292 891 S C -0.048 174.580 174.600 0.046 0.000 1.135 891 S CA -0.420 57.823 58.200 0.071 0.000 1.003 891 S CB 0.942 64.181 63.200 0.064 0.000 1.067 891 S HN 0.573 nan 8.310 nan 0.000 0.546 892 I N 2.114 122.695 120.570 0.018 0.000 2.862 892 I HA 0.228 4.397 4.170 -0.000 0.000 0.285 892 I C -2.192 173.950 176.117 0.042 0.000 1.339 892 I CA -1.797 59.500 61.300 -0.005 0.000 1.002 892 I CB 1.310 39.225 38.000 -0.142 0.000 1.618 892 I HN 0.370 nan 8.210 nan 0.000 0.593 893 P HA -0.194 nan 4.420 nan 0.000 0.217 893 P C 0.877 178.263 177.300 0.143 0.000 1.151 893 P CA 1.453 64.611 63.100 0.098 0.000 0.849 893 P CB 0.178 31.929 31.700 0.085 0.000 0.787 894 D N -2.372 118.136 120.400 0.180 0.000 2.378 894 D HA -0.078 4.562 4.640 -0.000 0.000 0.227 894 D C 1.458 177.963 176.300 0.341 0.000 1.012 894 D CA 0.450 54.612 54.000 0.271 0.000 0.905 894 D CB -0.417 40.606 40.800 0.373 0.000 0.895 894 D HN 0.205 nan 8.370 nan 0.000 0.532 895 F N 1.890 121.862 119.950 0.037 0.000 2.149 895 F HA -0.063 4.464 4.527 -0.000 0.000 0.294 895 F C 2.297 178.227 175.800 0.217 0.000 1.095 895 F CA 1.027 59.045 58.000 0.030 0.000 1.276 895 F CB 0.068 38.961 39.000 -0.178 0.000 1.023 895 F HN -0.267 nan 8.300 nan 0.000 0.480 896 K N 0.327 120.897 120.400 0.284 0.000 2.173 896 K HA -0.314 4.005 4.320 -0.000 0.000 0.207 896 K C 2.086 178.781 176.600 0.158 0.000 1.046 896 K CA 2.114 58.519 56.287 0.196 0.000 0.929 896 K CB -0.275 32.316 32.500 0.152 0.000 0.720 896 K HN 0.503 nan 8.250 nan 0.000 0.453 897 E N -0.701 119.596 120.200 0.162 0.000 2.086 897 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 897 E C 1.757 178.436 176.600 0.132 0.000 0.975 897 E CA 0.607 57.090 56.400 0.138 0.000 0.813 897 E CB -0.180 29.608 29.700 0.146 0.000 0.768 897 E HN 0.379 nan 8.360 nan 0.000 0.457 898 F N 0.697 120.643 119.950 -0.007 0.000 2.269 898 F HA -0.108 4.419 4.527 -0.000 0.000 0.301 898 F C 0.515 176.226 175.800 -0.149 0.000 1.082 898 F CA 0.601 58.566 58.000 -0.059 0.000 1.360 898 F CB -0.129 38.886 39.000 0.025 0.000 1.041 898 F HN 0.023 nan 8.300 nan 0.000 0.512 899 Y N 2.572 122.672 120.300 -0.335 0.000 2.436 899 Y HA 0.359 4.909 4.550 0.000 0.000 0.336 899 Y C -0.099 175.659 175.900 -0.236 0.000 1.049 899 Y CA -0.064 57.817 58.100 -0.365 0.000 1.294 899 Y CB 0.197 38.519 38.460 -0.231 0.000 1.179 899 Y HN 0.108 nan 8.280 nan 0.000 0.520 900 T N 2.738 116.810 114.554 -0.804 0.000 2.916 900 T HA 0.440 4.790 4.350 -0.000 0.000 0.305 900 T C -1.187 173.115 174.700 -0.663 0.000 1.119 900 T CA -1.173 60.578 62.100 -0.583 0.000 1.008 900 T CB 1.636 70.286 68.868 -0.363 0.000 1.129 900 T HN 0.664 nan 8.240 nan 0.000 0.480 901 E N 1.760 121.703 120.200 -0.429 0.000 2.073 901 E HA 0.554 4.904 4.350 -0.000 0.000 0.269 901 E C -0.298 176.193 176.600 -0.181 0.000 0.917 901 E CA -0.667 55.555 56.400 -0.296 0.000 0.757 901 E CB 1.348 30.943 29.700 -0.175 0.000 1.111 901 E HN 0.807 nan 8.360 nan 0.000 0.410 902 S N 1.423 117.024 115.700 -0.166 0.000 2.697 902 S HA 0.295 4.765 4.470 -0.000 0.000 0.289 902 S C 0.100 174.648 174.600 -0.085 0.000 1.149 902 S CA -0.741 57.390 58.200 -0.115 0.000 0.850 902 S CB 1.565 64.692 63.200 -0.121 0.000 1.151 902 S HN 0.231 nan 8.310 nan 0.000 0.491 903 D N 0.371 120.733 120.400 -0.064 0.000 2.224 903 D HA 0.037 4.676 4.640 -0.000 0.000 0.205 903 D C 1.824 178.097 176.300 -0.045 0.000 0.965 903 D CA 0.854 54.827 54.000 -0.047 0.000 0.852 903 D CB -0.140 40.639 40.800 -0.036 0.000 0.947 903 D HN 0.326 nan 8.370 nan 0.000 0.494 904 V N 1.541 121.422 119.914 -0.055 0.000 2.323 904 V HA -0.185 3.935 4.120 -0.000 0.000 0.244 904 V C 1.439 177.502 176.094 -0.051 0.000 1.041 904 V CA 1.666 63.936 62.300 -0.049 0.000 1.025 904 V CB -0.690 31.100 31.823 -0.055 0.000 0.656 904 V HN 0.331 nan 8.190 nan 0.000 0.451 905 N N -0.152 118.502 118.700 -0.076 0.000 2.362 905 N HA -0.012 4.728 4.740 -0.000 0.000 0.211 905 N C 0.265 175.740 175.510 -0.059 0.000 1.170 905 N CA -0.102 52.901 53.050 -0.078 0.000 0.828 905 N CB -0.797 37.610 38.487 -0.133 0.000 1.034 905 N HN 0.484 nan 8.380 nan 0.000 0.475 906 K N 0.324 120.699 120.400 -0.042 0.000 3.419 906 K HA -0.236 4.084 4.320 -0.000 0.000 0.272 906 K C -0.701 175.885 176.600 -0.025 0.000 0.973 906 K CA 0.690 56.963 56.287 -0.024 0.000 0.749 906 K CB -1.471 31.027 32.500 -0.003 0.000 1.403 906 K HN 0.302 nan 8.250 nan 0.000 0.456 907 E N -1.623 118.548 120.200 -0.049 0.000 2.586 907 E HA -0.236 4.114 4.350 -0.000 0.000 0.259 907 E C 0.870 177.431 176.600 -0.065 0.000 1.107 907 E CA 1.727 58.097 56.400 -0.050 0.000 0.754 907 E CB -1.609 28.087 29.700 -0.007 0.000 1.335 907 E HN 0.918 nan 8.360 nan 0.000 0.411 908 G N -1.380 107.337 108.800 -0.138 0.000 2.157 908 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.248 908 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.248 908 G C 0.819 175.745 174.900 0.044 0.000 0.979 908 G CA 0.457 45.435 45.100 -0.203 0.000 0.650 908 G HN 0.455 nan 8.290 nan 0.000 0.529 909 L N 0.677 121.930 121.223 0.049 0.000 2.046 909 L HA 0.135 4.475 4.340 -0.000 0.000 0.208 909 L C 2.556 179.487 176.870 0.102 0.000 1.077 909 L CA 2.808 57.703 54.840 0.092 0.000 0.747 909 L CB -0.219 41.875 42.059 0.058 0.000 0.896 909 L HN 0.253 nan 8.230 nan 0.000 0.432 910 E N -0.611 119.625 120.200 0.059 0.000 2.118 910 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 910 E C 2.334 179.026 176.600 0.153 0.000 0.992 910 E CA 1.574 58.023 56.400 0.080 0.000 0.804 910 E CB -0.834 28.889 29.700 0.038 0.000 0.741 910 E HN 0.609 nan 8.360 nan 0.000 0.458 911 C N 0.534 119.919 119.300 0.142 0.000 2.440 911 C HA -0.041 4.419 4.460 -0.000 0.000 0.278 911 C C 2.789 178.072 174.990 0.487 0.000 1.295 911 C CA 0.233 59.427 59.018 0.293 0.000 1.738 911 C CB -1.083 26.729 27.740 0.120 0.000 1.987 911 C HN 0.350 nan 8.230 nan 0.000 0.492 912 L N 0.289 121.744 121.223 0.387 0.000 2.291 912 L HA -0.076 4.264 4.340 -0.000 0.000 0.214 912 L C 2.844 179.842 176.870 0.213 0.000 1.120 912 L CA 0.981 56.011 54.840 0.317 0.000 0.799 912 L CB -0.617 41.578 42.059 0.228 0.000 0.925 912 L HN 0.351 nan 8.230 nan 0.000 0.446 913 R N 0.189 120.806 120.500 0.195 0.000 2.115 913 R HA -0.160 4.180 4.340 -0.000 0.000 0.226 913 R C 2.218 178.607 176.300 0.147 0.000 1.100 913 R CA 1.074 57.257 56.100 0.138 0.000 0.980 913 R CB -0.036 30.335 30.300 0.118 0.000 0.875 913 R HN 0.219 nan 8.270 nan 0.000 0.445 914 L N 0.694 122.058 121.223 0.235 0.000 2.179 914 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 914 L C 1.909 178.873 176.870 0.157 0.000 1.096 914 L CA 1.237 56.219 54.840 0.238 0.000 0.779 914 L CB -0.375 41.915 42.059 0.383 0.000 0.922 914 L HN 0.178 nan 8.230 nan 0.000 0.443 915 L N -0.051 121.274 121.223 0.169 0.000 2.056 915 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 915 L C 2.211 179.004 176.870 -0.128 0.000 1.078 915 L CA 1.761 56.530 54.840 -0.119 0.000 0.749 915 L CB -1.038 40.863 42.059 -0.263 0.000 0.901 915 L HN 0.416 nan 8.230 nan 0.000 0.433 916 N N -0.595 118.086 118.700 -0.032 0.000 2.205 916 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 916 N C 1.716 177.193 175.510 -0.055 0.000 1.015 916 N CA 1.259 54.287 53.050 -0.036 0.000 0.862 916 N CB 0.027 38.520 38.487 0.010 0.000 0.986 916 N HN 0.375 nan 8.380 nan 0.000 0.429 917 E N 0.168 120.342 120.200 -0.043 0.000 2.072 917 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 917 E C 2.134 178.643 176.600 -0.152 0.000 0.982 917 E CA 0.581 56.948 56.400 -0.055 0.000 0.803 917 E CB -0.201 29.494 29.700 -0.009 0.000 0.755 917 E HN 0.498 nan 8.360 nan 0.000 0.453 918 I N 1.114 121.541 120.570 -0.238 0.000 2.099 918 I HA -0.281 3.888 4.170 -0.000 0.000 0.239 918 I C 2.525 178.198 176.117 -0.739 0.000 1.066 918 I CA 1.156 62.142 61.300 -0.524 0.000 1.324 918 I CB -0.377 37.291 38.000 -0.553 0.000 1.037 918 I HN 0.021 nan 8.210 nan 0.000 0.401 919 I N 0.825 121.115 120.570 -0.466 0.000 2.335 919 I HA -0.299 3.871 4.170 -0.000 0.000 0.251 919 I C 2.712 178.782 176.117 -0.078 0.000 1.129 919 I CA 1.280 62.441 61.300 -0.231 0.000 1.402 919 I CB -0.454 37.500 38.000 -0.076 0.000 1.069 919 I HN 0.234 nan 8.210 nan 0.000 0.424 920 A N 0.305 123.067 122.820 -0.096 0.000 1.897 920 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 920 A C 1.970 179.553 177.584 -0.002 0.000 1.181 920 A CA 1.665 53.692 52.037 -0.017 0.000 0.620 920 A CB -0.449 18.541 19.000 -0.017 0.000 0.821 920 A HN 0.287 nan 8.150 nan 0.000 0.443 921 D N -0.604 119.757 120.400 -0.066 0.000 2.144 921 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 921 D C 1.599 177.978 176.300 0.132 0.000 0.984 921 D CA 0.962 54.967 54.000 0.008 0.000 0.834 921 D CB -0.328 40.458 40.800 -0.023 0.000 0.955 921 D HN 0.379 nan 8.370 nan 0.000 0.465 922 F N 1.572 121.433 119.950 -0.148 0.000 2.113 922 F HA -0.099 4.427 4.527 -0.000 0.000 0.297 922 F C 2.170 177.880 175.800 -0.150 0.000 1.103 922 F CA 0.624 58.434 58.000 -0.316 0.000 1.248 922 F CB -1.024 37.608 39.000 -0.613 0.000 0.999 922 F HN -0.069 nan 8.300 nan 0.000 0.475 923 D N 0.414 120.951 120.400 0.227 0.000 2.123 923 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 923 D C 1.544 177.954 176.300 0.184 0.000 0.992 923 D CA 1.680 55.831 54.000 0.250 0.000 0.833 923 D CB -0.658 40.267 40.800 0.207 0.000 0.954 923 D HN 0.416 nan 8.370 nan 0.000 0.455 924 D N -0.052 120.430 120.400 0.137 0.000 2.392 924 D HA -0.099 4.540 4.640 -0.000 0.000 0.228 924 D C 1.898 178.289 176.300 0.152 0.000 1.003 924 D CA 0.182 54.256 54.000 0.123 0.000 0.917 924 D CB -0.608 40.245 40.800 0.088 0.000 0.890 924 D HN 0.249 nan 8.370 nan 0.000 0.532 925 L N -0.206 121.125 121.223 0.181 0.000 2.240 925 L HA 0.013 4.353 4.340 -0.000 0.000 0.211 925 L C 2.174 179.264 176.870 0.367 0.000 1.106 925 L CA 0.419 55.416 54.840 0.262 0.000 0.793 925 L CB -0.230 41.919 42.059 0.150 0.000 0.927 925 L HN 0.127 nan 8.230 nan 0.000 0.446 926 L N -1.080 120.314 121.223 0.285 0.000 2.265 926 L HA -0.168 4.172 4.340 -0.000 0.000 0.215 926 L C 2.356 179.331 176.870 0.174 0.000 1.117 926 L CA 0.722 55.690 54.840 0.213 0.000 0.782 926 L CB -0.538 41.603 42.059 0.138 0.000 0.914 926 L HN 0.172 nan 8.230 nan 0.000 0.441 927 S N -1.311 114.484 115.700 0.159 0.000 2.489 927 S HA 0.020 4.490 4.470 -0.000 0.000 0.228 927 S C 0.791 175.455 174.600 0.108 0.000 0.995 927 S CA 0.364 58.630 58.200 0.110 0.000 0.934 927 S CB -0.031 63.221 63.200 0.087 0.000 0.771 927 S HN 0.228 nan 8.310 nan 0.000 0.522 928 K N 1.994 122.491 120.400 0.161 0.000 2.382 928 K HA 0.124 4.444 4.320 -0.000 0.000 0.275 928 K C -1.973 174.650 176.600 0.040 0.000 1.009 928 K CA -1.638 54.711 56.287 0.104 0.000 0.970 928 K CB -0.147 32.446 32.500 0.154 0.000 0.934 928 K HN -0.056 nan 8.250 nan 0.000 0.479 929 P HA -0.187 nan 4.420 nan 0.000 0.217 929 P C 1.024 178.269 177.300 -0.092 0.000 1.150 929 P CA 1.524 64.600 63.100 -0.039 0.000 0.832 929 P CB 0.186 31.861 31.700 -0.042 0.000 0.787 930 K N -1.413 118.855 120.400 -0.221 0.000 2.362 930 K HA -0.052 4.268 4.320 -0.000 0.000 0.200 930 K C 0.646 177.027 176.600 -0.365 0.000 1.046 930 K CA 1.301 57.375 56.287 -0.355 0.000 0.952 930 K CB -0.633 31.535 32.500 -0.554 0.000 0.753 930 K HN 0.078 nan 8.250 nan 0.000 0.466 931 F N 2.027 121.998 119.950 0.034 0.000 2.639 931 F HA 0.191 4.718 4.527 -0.000 0.000 0.302 931 F C 1.648 177.414 175.800 -0.056 0.000 1.097 931 F CA -0.685 57.311 58.000 -0.007 0.000 1.294 931 F CB 0.377 39.407 39.000 0.050 0.000 1.027 931 F HN 0.083 nan 8.300 nan 0.000 0.550 932 S N -0.818 114.936 115.700 0.089 0.000 2.465 932 S HA -0.125 4.345 4.470 -0.000 0.000 0.241 932 S C 2.183 176.791 174.600 0.014 0.000 1.000 932 S CA 1.188 59.413 58.200 0.042 0.000 0.964 932 S CB -0.755 62.456 63.200 0.019 0.000 0.763 932 S HN 0.379 nan 8.310 nan 0.000 0.512 933 G N 0.618 109.430 108.800 0.020 0.000 3.042 933 G HA2 0.361 4.321 3.960 -0.000 0.000 0.212 933 G HA3 0.361 4.321 3.960 -0.000 0.000 0.212 933 G C 0.204 175.065 174.900 -0.064 0.000 1.166 933 G CA -0.163 44.933 45.100 -0.007 0.000 0.767 933 G HN 0.430 nan 8.290 nan 0.000 0.546 934 V N 1.050 120.894 119.914 -0.117 0.000 2.546 934 V HA 0.352 4.472 4.120 -0.000 0.000 0.284 934 V C -0.425 175.538 176.094 -0.220 0.000 1.050 934 V CA -0.632 61.504 62.300 -0.274 0.000 0.981 934 V CB 1.721 33.160 31.823 -0.641 0.000 0.990 934 V HN 0.082 nan 8.190 nan 0.000 0.474 935 E N 3.314 123.387 120.200 -0.211 0.000 2.185 935 E HA 0.272 4.622 4.350 -0.000 0.000 0.261 935 E C -0.554 175.952 176.600 -0.157 0.000 0.879 935 E CA -0.653 55.657 56.400 -0.149 0.000 0.756 935 E CB 2.016 31.650 29.700 -0.109 0.000 1.152 935 E HN 0.584 nan 8.360 nan 0.000 0.416 936 K N 5.160 125.486 120.400 -0.123 0.000 2.349 936 K HA 0.134 4.454 4.320 -0.000 0.000 0.289 936 K C 0.829 177.316 176.600 -0.188 0.000 1.064 936 K CA -0.381 55.803 56.287 -0.171 0.000 0.947 936 K CB 0.433 32.859 32.500 -0.123 0.000 1.007 936 K HN 0.331 nan 8.250 nan 0.000 0.478 937 I N 3.559 123.977 120.570 -0.253 0.000 2.260 937 I HA -0.096 4.073 4.170 -0.000 0.000 0.237 937 I C 1.071 177.051 176.117 -0.229 0.000 1.075 937 I CA 1.293 62.460 61.300 -0.222 0.000 1.376 937 I CB -1.084 36.731 38.000 -0.308 0.000 1.107 937 I HN 0.754 nan 8.210 nan 0.000 0.420 938 K N 0.801 121.018 120.400 -0.305 0.000 2.395 938 K HA 0.359 4.679 4.320 -0.000 0.000 0.272 938 K C -1.238 175.171 176.600 -0.319 0.000 0.984 938 K CA -0.545 55.587 56.287 -0.257 0.000 0.816 938 K CB 1.661 34.043 32.500 -0.197 0.000 1.504 938 K HN 0.062 nan 8.250 nan 0.000 0.375 939 T N -0.234 114.190 114.554 -0.215 0.000 2.890 939 T HA 0.561 4.911 4.350 -0.000 0.000 0.295 939 T C -0.500 174.141 174.700 -0.099 0.000 0.993 939 T CA -0.691 61.303 62.100 -0.176 0.000 0.979 939 T CB 0.355 69.142 68.868 -0.136 0.000 0.967 939 T HN 0.403 nan 8.240 nan 0.000 0.441 940 I N 3.673 124.210 120.570 -0.055 0.000 2.307 940 I HA 0.586 4.755 4.170 -0.000 0.000 0.289 940 I C 1.384 177.485 176.117 -0.025 0.000 1.021 940 I CA 0.418 61.707 61.300 -0.019 0.000 1.224 940 I CB 0.452 38.477 38.000 0.043 0.000 1.376 940 I HN 1.108 nan 8.210 nan 0.000 0.470 941 G N 5.182 113.954 108.800 -0.047 0.000 2.634 941 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.318 941 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.318 941 G C 0.693 175.519 174.900 -0.122 0.000 1.207 941 G CA 0.611 45.670 45.100 -0.068 0.000 0.987 941 G HN 0.923 nan 8.290 nan 0.000 0.547 942 S N -0.531 115.085 115.700 -0.140 0.000 2.664 942 S HA 0.555 5.025 4.470 -0.000 0.000 0.245 942 S C 0.237 174.781 174.600 -0.094 0.000 1.019 942 S CA 0.906 58.957 58.200 -0.248 0.000 0.996 942 S CB 0.639 63.551 63.200 -0.479 0.000 0.878 942 S HN 0.906 nan 8.310 nan 0.000 0.493 943 T N 2.498 117.047 114.554 -0.009 0.000 2.758 943 T HA 0.367 4.717 4.350 -0.000 0.000 0.285 943 T C -1.347 173.417 174.700 0.106 0.000 0.981 943 T CA -0.281 61.868 62.100 0.081 0.000 0.965 943 T CB 0.597 69.533 68.868 0.113 0.000 0.927 943 T HN 0.399 nan 8.240 nan 0.000 0.448 944 Y N 4.316 124.629 120.300 0.023 0.000 2.350 944 Y HA 0.531 5.081 4.550 -0.000 0.000 0.340 944 Y C -0.005 175.840 175.900 -0.092 0.000 1.006 944 Y CA -0.907 57.193 58.100 0.000 0.000 1.166 944 Y CB 0.805 39.310 38.460 0.075 0.000 1.168 944 Y HN 0.581 nan 8.280 nan 0.000 0.502 945 M N 6.603 125.990 119.600 -0.356 0.000 2.227 945 M HA 0.792 5.272 4.480 -0.000 0.000 0.335 945 M C -1.643 174.390 176.300 -0.444 0.000 1.053 945 M CA -0.259 54.724 55.300 -0.527 0.000 0.973 945 M CB 0.790 32.948 32.600 -0.737 0.000 1.623 945 M HN 0.737 nan 8.290 nan 0.000 0.434 946 A N 3.834 126.471 122.820 -0.305 0.000 2.569 946 A HA 1.050 5.370 4.320 -0.000 0.000 0.290 946 A C -1.756 175.694 177.584 -0.224 0.000 1.136 946 A CA -0.459 51.457 52.037 -0.202 0.000 0.710 946 A CB 1.780 20.787 19.000 0.011 0.000 1.303 946 A HN 1.181 nan 8.150 nan 0.000 0.413 947 A N -0.057 122.635 122.820 -0.213 0.000 2.547 947 A HA 0.831 5.151 4.320 -0.000 0.000 0.297 947 A C -0.476 176.996 177.584 -0.188 0.000 1.056 947 A CA 0.168 52.089 52.037 -0.193 0.000 0.688 947 A CB 1.187 20.057 19.000 -0.216 0.000 1.282 947 A HN 2.070 nan 8.150 nan 0.000 0.400 948 T N -1.238 113.219 114.554 -0.162 0.000 2.841 948 T HA 0.710 5.059 4.350 -0.000 0.000 0.283 948 T C 0.649 175.191 174.700 -0.263 0.000 1.000 948 T CA 0.114 62.121 62.100 -0.155 0.000 0.977 948 T CB 1.476 70.303 68.868 -0.067 0.000 0.979 948 T HN 2.557 nan 8.240 nan 0.000 0.446 949 G N 1.513 110.156 108.800 -0.263 0.000 2.175 949 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.182 949 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.182 949 G C 0.476 175.274 174.900 -0.170 0.000 1.003 949 G CA -0.065 44.799 45.100 -0.393 0.000 0.666 949 G HN 0.750 nan 8.290 nan 0.000 0.506 950 L N 0.802 121.938 121.223 -0.145 0.000 2.599 950 L HA 0.175 4.515 4.340 -0.000 0.000 0.230 950 L C 2.230 179.191 176.870 0.152 0.000 1.141 950 L CA 1.063 55.846 54.840 -0.095 0.000 0.877 950 L CB 0.180 42.136 42.059 -0.172 0.000 1.009 950 L HN 0.256 nan 8.230 nan 0.000 0.447 951 S N -0.403 115.344 115.700 0.078 0.000 2.517 951 S HA 0.239 4.709 4.470 -0.000 0.000 0.214 951 S C 1.110 175.755 174.600 0.075 0.000 0.991 951 S CA 0.083 58.325 58.200 0.069 0.000 0.906 951 S CB 0.279 63.492 63.200 0.022 0.000 0.789 951 S HN 0.377 nan 8.310 nan 0.000 0.513 965 Q N -0.381 119.419 119.800 -0.001 0.000 2.245 965 Q HA 0.007 4.347 4.340 -0.000 0.000 0.201 965 Q C 0.391 176.212 176.000 -0.298 0.000 0.955 965 Q CA 1.168 56.903 55.803 -0.114 0.000 0.870 965 Q CB 0.181 28.846 28.738 -0.121 0.000 0.945 965 Q HN 0.368 nan 8.270 nan 0.000 0.461 966 Y N 0.416 120.596 120.300 -0.199 0.000 2.571 966 Y HA 0.109 4.659 4.550 -0.000 0.000 0.275 966 Y C 1.836 177.510 175.900 -0.378 0.000 1.179 966 Y CA -0.285 57.585 58.100 -0.383 0.000 1.242 966 Y CB -0.101 38.210 38.460 -0.249 0.000 1.126 966 Y HN 0.177 nan 8.280 nan 0.000 0.524 967 M N -0.492 119.039 119.600 -0.115 0.000 2.195 967 M HA -0.272 4.208 4.480 -0.000 0.000 0.260 967 M C 1.978 178.277 176.300 -0.001 0.000 1.066 967 M CA 2.161 57.446 55.300 -0.025 0.000 1.089 967 M CB -0.883 31.725 32.600 0.013 0.000 1.377 967 M HN 0.475 nan 8.290 nan 0.000 0.411 968 H N 0.227 119.322 119.070 0.041 0.000 2.489 968 H HA -0.053 4.503 4.556 -0.000 0.000 0.295 968 H C 1.715 177.052 175.328 0.015 0.000 1.082 968 H CA 1.549 57.612 56.048 0.024 0.000 1.295 968 H CB -0.675 29.091 29.762 0.007 0.000 1.380 968 H HN 0.551 nan 8.280 nan 0.000 0.548 969 I N 1.168 121.816 120.570 0.130 0.000 2.480 969 I HA -0.035 4.135 4.170 -0.000 0.000 0.251 969 I C 2.877 178.982 176.117 -0.020 0.000 1.124 969 I CA 0.838 62.177 61.300 0.065 0.000 1.444 969 I CB -0.266 37.691 38.000 -0.072 0.000 1.098 969 I HN 0.345 nan 8.210 nan 0.000 0.428 970 G N 0.191 108.987 108.800 -0.006 0.000 2.443 970 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.219 970 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.219 970 G C 1.645 176.600 174.900 0.092 0.000 1.131 970 G CA 1.075 46.182 45.100 0.012 0.000 0.775 970 G HN 0.232 nan 8.290 nan 0.000 0.547 971 T N 0.811 115.439 114.554 0.122 0.000 2.812 971 T HA -0.084 4.266 4.350 -0.000 0.000 0.264 971 T C 2.300 177.111 174.700 0.186 0.000 1.042 971 T CA 1.322 63.534 62.100 0.187 0.000 1.140 971 T CB -0.157 68.815 68.868 0.173 0.000 0.870 971 T HN 0.203 nan 8.240 nan 0.000 0.445 972 M N 1.126 120.781 119.600 0.092 0.000 2.202 972 M HA -0.049 4.431 4.480 -0.000 0.000 0.262 972 M C 1.985 178.309 176.300 0.040 0.000 1.063 972 M CA 1.238 56.568 55.300 0.051 0.000 1.097 972 M CB -0.513 32.093 32.600 0.011 0.000 1.382 972 M HN 0.046 nan 8.290 nan 0.000 0.413 973 V N -0.103 119.794 119.914 -0.030 0.000 2.427 973 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 973 V C 2.366 178.439 176.094 -0.034 0.000 1.051 973 V CA 1.569 63.783 62.300 -0.143 0.000 1.048 973 V CB -0.769 30.857 31.823 -0.328 0.000 0.666 973 V HN 0.404 nan 8.190 nan 0.000 0.456 974 E N -0.509 119.811 120.200 0.199 0.000 2.153 974 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 974 E C 1.955 178.786 176.600 0.385 0.000 0.988 974 E CA 1.195 57.838 56.400 0.405 0.000 0.811 974 E CB -0.281 29.706 29.700 0.479 0.000 0.746 974 E HN 0.624 nan 8.360 nan 0.000 0.466 975 F N 1.096 121.037 119.950 -0.015 0.000 2.259 975 F HA -0.016 4.511 4.527 0.000 0.000 0.298 975 F C 2.151 177.735 175.800 -0.360 0.000 1.088 975 F CA 0.973 58.683 58.000 -0.483 0.000 1.358 975 F CB -0.273 38.404 39.000 -0.538 0.000 1.040 975 F HN -0.036 nan 8.300 nan 0.000 0.505 976 A N -0.544 122.154 122.820 -0.203 0.000 1.902 976 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 976 A C 2.003 179.395 177.584 -0.320 0.000 1.181 976 A CA 1.701 53.537 52.037 -0.335 0.000 0.623 976 A CB -1.434 17.377 19.000 -0.315 0.000 0.818 976 A HN 0.456 nan 8.150 nan 0.000 0.443 977 Y N -0.080 120.152 120.300 -0.113 0.000 2.181 977 Y HA -0.074 4.476 4.550 -0.000 0.000 0.288 977 Y C 2.932 178.745 175.900 -0.145 0.000 1.146 977 Y CA 0.442 58.495 58.100 -0.078 0.000 1.164 977 Y CB -0.889 37.584 38.460 0.022 0.000 0.982 977 Y HN 0.329 nan 8.280 nan 0.000 0.515 978 A N -0.015 122.782 122.820 -0.038 0.000 1.933 978 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 978 A C 2.272 179.626 177.584 -0.384 0.000 1.175 978 A CA 1.499 53.443 52.037 -0.156 0.000 0.628 978 A CB -1.093 17.801 19.000 -0.177 0.000 0.814 978 A HN 0.469 nan 8.150 nan 0.000 0.444 979 L N -0.456 120.349 121.223 -0.696 0.000 2.131 979 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 979 L C 2.366 178.933 176.870 -0.505 0.000 1.092 979 L CA 0.851 55.095 54.840 -0.993 0.000 0.759 979 L CB -0.536 40.687 42.059 -1.393 0.000 0.903 979 L HN 0.254 nan 8.230 nan 0.000 0.435 980 V N 0.031 119.786 119.914 -0.265 0.000 2.548 980 V HA -0.115 4.005 4.120 -0.000 0.000 0.249 980 V C 2.603 178.684 176.094 -0.022 0.000 1.055 980 V CA 1.737 63.988 62.300 -0.081 0.000 1.065 980 V CB -0.964 30.856 31.823 -0.004 0.000 0.681 980 V HN 0.536 nan 8.190 nan 0.000 0.462 981 G N -0.168 108.612 108.800 -0.034 0.000 2.408 981 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 981 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 981 G C 1.689 176.602 174.900 0.023 0.000 1.150 981 G CA 0.451 45.550 45.100 -0.001 0.000 0.776 981 G HN 0.344 nan 8.290 nan 0.000 0.542 982 K N -0.107 120.313 120.400 0.033 0.000 2.062 982 K HA 0.112 4.432 4.320 -0.000 0.000 0.205 982 K C 2.333 179.052 176.600 0.199 0.000 1.051 982 K CA 0.335 56.703 56.287 0.135 0.000 0.941 982 K CB -0.780 31.864 32.500 0.241 0.000 0.719 982 K HN 0.310 nan 8.250 nan 0.000 0.440 983 L N 2.079 123.464 121.223 0.270 0.000 2.191 983 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 983 L C 1.361 178.304 176.870 0.122 0.000 1.103 983 L CA 1.786 56.769 54.840 0.238 0.000 0.769 983 L CB -0.398 41.830 42.059 0.282 0.000 0.908 983 L HN 0.063 nan 8.230 nan 0.000 0.438 984 D N -0.702 119.741 120.400 0.072 0.000 2.224 984 D HA -0.026 4.614 4.640 -0.000 0.000 0.205 984 D C 2.162 178.451 176.300 -0.017 0.000 0.965 984 D CA 1.164 55.176 54.000 0.020 0.000 0.852 984 D CB 0.164 40.966 40.800 0.003 0.000 0.947 984 D HN 0.449 nan 8.370 nan 0.000 0.494 985 A N 0.735 123.559 122.820 0.007 0.000 1.929 985 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 985 A C 2.128 179.717 177.584 0.008 0.000 1.176 985 A CA 0.531 52.562 52.037 -0.010 0.000 0.628 985 A CB -0.319 18.712 19.000 0.052 0.000 0.816 985 A HN 0.112 nan 8.150 nan 0.000 0.444 986 I N 0.775 121.374 120.570 0.048 0.000 2.315 986 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 986 I C 1.781 177.906 176.117 0.013 0.000 1.117 986 I CA 1.190 62.528 61.300 0.063 0.000 1.404 986 I CB -1.334 36.703 38.000 0.061 0.000 1.071 986 I HN 0.322 nan 8.210 nan 0.000 0.419 987 N N 1.039 119.726 118.700 -0.021 0.000 2.188 987 N HA -0.200 4.540 4.740 -0.000 0.000 0.184 987 N C 1.832 177.220 175.510 -0.202 0.000 1.018 987 N CA 0.985 53.977 53.050 -0.097 0.000 0.858 987 N CB -0.243 38.199 38.487 -0.075 0.000 0.989 987 N HN 0.391 nan 8.380 nan 0.000 0.426 988 K N 0.022 120.262 120.400 -0.265 0.000 2.211 988 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 988 K C 0.978 177.179 176.600 -0.666 0.000 1.050 988 K CA 1.198 57.211 56.287 -0.456 0.000 0.945 988 K CB 0.048 32.255 32.500 -0.489 0.000 0.732 988 K HN 0.380 nan 8.250 nan 0.000 0.451 989 H N -1.748 117.159 119.070 -0.271 0.000 2.654 989 H HA 0.074 4.630 4.556 -0.000 0.000 0.264 989 H C 1.463 176.656 175.328 -0.226 0.000 0.954 989 H CA 0.787 56.668 56.048 -0.279 0.000 1.199 989 H CB 0.786 30.479 29.762 -0.116 0.000 1.446 989 H HN 0.196 nan 8.280 nan 0.000 0.516 990 S N -0.242 115.429 115.700 -0.048 0.000 2.554 990 S HA 0.040 4.510 4.470 -0.000 0.000 0.226 990 S C -0.002 174.731 174.600 0.222 0.000 0.980 990 S CA -0.597 57.681 58.200 0.130 0.000 0.939 990 S CB -0.615 62.640 63.200 0.092 0.000 0.832 990 S HN 0.314 nan 8.310 nan 0.000 0.486 991 F N 1.069 120.987 119.950 -0.053 0.000 3.090 991 F HA -0.195 4.332 4.527 -0.000 0.000 0.282 991 F C 0.629 176.344 175.800 -0.141 0.000 0.923 991 F CA 0.368 58.322 58.000 -0.077 0.000 0.977 991 F CB -2.469 36.508 39.000 -0.040 0.000 0.954 991 F HN 0.379 nan 8.300 nan 0.000 0.695 992 N N 0.094 118.720 118.700 -0.124 0.000 2.725 992 N HA 0.384 5.124 4.740 -0.000 0.000 0.312 992 N C -0.156 175.184 175.510 -0.283 0.000 1.295 992 N CA -0.264 52.583 53.050 -0.339 0.000 0.914 992 N CB 1.339 39.355 38.487 -0.786 0.000 1.177 992 N HN 0.132 nan 8.380 nan 0.000 0.601 993 D N -0.056 120.122 120.400 -0.370 0.000 2.940 993 D HA 0.210 4.850 4.640 -0.000 0.000 0.366 993 D C -1.156 175.096 176.300 -0.080 0.000 1.446 993 D CA -0.314 53.587 54.000 -0.166 0.000 0.780 993 D CB -0.475 40.265 40.800 -0.099 0.000 1.206 993 D HN 0.159 nan 8.370 nan 0.000 0.454 994 F N 1.552 121.488 119.950 -0.024 0.000 2.504 994 F HA 0.335 4.862 4.527 0.000 0.000 0.369 994 F C 1.131 176.940 175.800 0.015 0.000 1.082 994 F CA -0.062 57.938 58.000 -0.001 0.000 1.216 994 F CB 0.659 39.656 39.000 -0.005 0.000 1.108 994 F HN -0.247 nan 8.300 nan 0.000 0.554 995 K N 3.285 123.830 120.400 0.240 0.000 2.259 995 K HA 0.560 4.880 4.320 -0.000 0.000 0.249 995 K C -1.198 175.462 176.600 0.100 0.000 0.942 995 K CA -1.163 55.202 56.287 0.130 0.000 0.816 995 K CB 2.451 35.000 32.500 0.082 0.000 1.155 995 K HN 0.337 nan 8.250 nan 0.000 0.428 996 L N 2.105 123.364 121.223 0.061 0.000 2.375 996 L HA 0.369 4.709 4.340 -0.000 0.000 0.271 996 L C -0.440 176.437 176.870 0.012 0.000 1.107 996 L CA 0.084 54.941 54.840 0.028 0.000 0.806 996 L CB 0.877 42.922 42.059 -0.023 0.000 1.146 996 L HN 0.563 nan 8.230 nan 0.000 0.447 997 R N 3.910 124.420 120.500 0.017 0.000 2.435 997 R HA 0.639 4.979 4.340 -0.000 0.000 0.308 997 R C -1.930 174.387 176.300 0.028 0.000 0.975 997 R CA -0.559 55.555 56.100 0.022 0.000 0.867 997 R CB 1.190 31.514 30.300 0.040 0.000 1.171 997 R HN 0.522 nan 8.270 nan 0.000 0.470 998 V N 2.331 122.255 119.914 0.018 0.000 2.732 998 V HA 0.784 4.904 4.120 -0.000 0.000 0.310 998 V C 0.434 176.568 176.094 0.067 0.000 1.053 998 V CA -0.773 61.543 62.300 0.027 0.000 0.957 998 V CB 1.889 33.690 31.823 -0.037 0.000 1.018 998 V HN 0.890 nan 8.190 nan 0.000 0.452 999 G N 3.190 112.045 108.800 0.092 0.000 2.739 999 G HA2 0.748 4.708 3.960 -0.000 0.000 0.291 999 G HA3 0.748 4.708 3.960 -0.000 0.000 0.291 999 G C -1.337 173.637 174.900 0.123 0.000 1.478 999 G CA -0.367 44.794 45.100 0.101 0.000 1.062 999 G HN 0.564 nan 8.290 nan 0.000 0.532 1000 I N 2.173 122.796 120.570 0.088 0.000 2.582 1000 I HA 0.500 4.670 4.170 -0.000 0.000 0.292 1000 I C -0.465 175.708 176.117 0.094 0.000 1.066 1000 I CA -0.932 60.417 61.300 0.083 0.000 1.053 1000 I CB 2.593 40.611 38.000 0.030 0.000 1.241 1000 I HN 0.520 nan 8.210 nan 0.000 0.421 1001 N N 3.910 122.681 118.700 0.119 0.000 2.972 1001 N HA 0.499 5.239 4.740 -0.000 0.000 0.262 1001 N C -1.891 173.746 175.510 0.212 0.000 1.478 1001 N CA -0.394 52.744 53.050 0.147 0.000 0.841 1001 N CB 2.325 40.866 38.487 0.090 0.000 1.512 1001 N HN 0.770 nan 8.380 nan 0.000 0.548 1002 H N -1.349 117.751 119.070 0.049 0.000 3.037 1002 H HA 0.697 5.253 4.556 -0.000 0.000 0.355 1002 H C -0.733 174.636 175.328 0.069 0.000 1.263 1002 H CA -0.028 56.059 56.048 0.065 0.000 1.129 1002 H CB 1.436 31.263 29.762 0.109 0.000 1.861 1002 H HN 0.900 nan 8.280 nan 0.000 0.546 1003 G N 0.514 109.296 108.800 -0.030 0.000 2.351 1003 G HA2 0.190 4.150 3.960 -0.000 0.000 0.279 1003 G HA3 0.190 4.150 3.960 -0.000 0.000 0.279 1003 G C -3.360 171.555 174.900 0.025 0.000 1.297 1003 G CA -0.644 44.409 45.100 -0.078 0.000 0.886 1003 G HN 0.590 nan 8.290 nan 0.000 0.493 1004 P HA 0.479 nan 4.420 nan 0.000 0.276 1004 P C -0.059 177.270 177.300 0.048 0.000 1.230 1004 P CA 0.107 63.242 63.100 0.059 0.000 0.776 1004 P CB 1.567 33.299 31.700 0.052 0.000 0.888 1005 V N 1.393 121.343 119.914 0.061 0.000 3.182 1005 V HA 0.632 4.752 4.120 -0.000 0.000 0.308 1005 V C -1.103 175.044 176.094 0.087 0.000 1.240 1005 V CA -1.047 61.274 62.300 0.035 0.000 1.063 1005 V CB 2.493 34.274 31.823 -0.070 0.000 1.076 1005 V HN 0.225 nan 8.190 nan 0.000 0.446 1006 I N 2.191 122.821 120.570 0.100 0.000 2.410 1006 I HA 0.755 4.925 4.170 -0.000 0.000 0.286 1006 I C 0.500 176.680 176.117 0.106 0.000 1.009 1006 I CA -0.363 61.023 61.300 0.144 0.000 1.111 1006 I CB 1.013 39.109 38.000 0.160 0.000 1.262 1006 I HN 1.099 nan 8.210 nan 0.000 0.443 1007 A N 4.337 127.186 122.820 0.049 0.000 2.279 1007 A HA 0.977 5.297 4.320 -0.000 0.000 0.303 1007 A C 0.404 177.943 177.584 -0.075 0.000 1.108 1007 A CA 0.255 52.207 52.037 -0.142 0.000 0.830 1007 A CB 1.256 20.206 19.000 -0.083 0.000 1.106 1007 A HN 1.086 nan 8.150 nan 0.000 0.493 1008 G N -1.473 107.194 108.800 -0.221 0.000 2.369 1008 G HA2 0.465 4.425 3.960 -0.000 0.000 0.295 1008 G HA3 0.465 4.425 3.960 -0.000 0.000 0.295 1008 G C -1.106 173.807 174.900 0.022 0.000 1.298 1008 G CA -0.154 44.914 45.100 -0.053 0.000 0.940 1008 G HN 1.309 nan 8.290 nan 0.000 0.536 1009 V N 0.226 120.186 119.914 0.078 0.000 3.193 1009 V HA 0.896 5.016 4.120 -0.000 0.000 0.320 1009 V C 0.356 176.534 176.094 0.139 0.000 1.112 1009 V CA -0.698 61.703 62.300 0.168 0.000 1.026 1009 V CB 1.783 33.719 31.823 0.188 0.000 1.128 1009 V HN 0.964 nan 8.190 nan 0.000 0.452 1010 I N -0.438 120.236 120.570 0.174 0.000 2.918 1010 I HA 0.704 4.874 4.170 -0.000 0.000 0.301 1010 I C 0.185 176.364 176.117 0.103 0.000 1.312 1010 I CA 0.560 61.926 61.300 0.109 0.000 1.007 1010 I CB 1.983 40.023 38.000 0.066 0.000 1.281 1010 I HN 1.007 nan 8.210 nan 0.000 0.440 1011 G N 3.814 112.654 108.800 0.067 0.000 2.632 1011 G HA2 0.002 3.962 3.960 -0.000 0.000 0.224 1011 G HA3 0.002 3.962 3.960 -0.000 0.000 0.224 1011 G C 0.030 174.961 174.900 0.051 0.000 1.341 1011 G CA 0.064 45.197 45.100 0.054 0.000 0.880 1011 G HN 1.516 nan 8.290 nan 0.000 0.566 1012 A N -1.222 121.623 122.820 0.042 0.000 2.508 1012 A HA 0.543 4.863 4.320 -0.000 0.000 0.250 1012 A C 1.585 179.191 177.584 0.036 0.000 1.208 1012 A CA 1.489 53.548 52.037 0.036 0.000 0.960 1012 A CB 0.343 19.358 19.000 0.025 0.000 1.099 1012 A HN 0.808 nan 8.150 nan 0.000 0.542 1013 Q N 0.437 120.261 119.800 0.040 0.000 2.010 1013 Q HA 0.186 4.526 4.340 -0.000 0.000 0.215 1013 Q C -0.144 175.879 176.000 0.039 0.000 0.984 1013 Q CA 0.531 56.355 55.803 0.036 0.000 0.853 1013 Q CB 0.159 28.917 28.738 0.033 0.000 0.922 1013 Q HN 0.426 nan 8.270 nan 0.000 0.478 1014 K N 0.971 121.397 120.400 0.044 0.000 2.156 1014 K HA 0.388 4.708 4.320 -0.000 0.000 0.250 1014 K C -2.502 174.134 176.600 0.060 0.000 0.955 1014 K CA -1.968 54.346 56.287 0.045 0.000 0.855 1014 K CB 1.530 34.051 32.500 0.036 0.000 1.101 1014 K HN 0.137 nan 8.250 nan 0.000 0.434 1015 P HA 0.099 nan 4.420 nan 0.000 0.252 1015 P C -1.404 175.947 177.300 0.084 0.000 1.727 1015 P CA -0.130 63.017 63.100 0.079 0.000 1.134 1015 P CB 0.232 31.972 31.700 0.065 0.000 1.876 1016 Q N 1.783 121.640 119.800 0.095 0.000 2.347 1016 Q HA 0.260 4.600 4.340 -0.000 0.000 0.262 1016 Q C -0.851 175.220 176.000 0.119 0.000 0.980 1016 Q CA -0.874 54.980 55.803 0.085 0.000 0.867 1016 Q CB 1.358 30.125 28.738 0.048 0.000 1.242 1016 Q HN 0.336 nan 8.270 nan 0.000 0.453 1017 Y N 2.659 122.940 120.300 -0.032 0.000 2.465 1017 Y HA 0.117 4.667 4.550 -0.000 0.000 0.331 1017 Y C -0.418 175.387 175.900 -0.158 0.000 1.102 1017 Y CA 0.712 58.775 58.100 -0.061 0.000 1.358 1017 Y CB 0.532 38.950 38.460 -0.069 0.000 1.213 1017 Y HN 0.562 nan 8.280 nan 0.000 0.525 1018 D N 5.141 125.186 120.400 -0.592 0.000 2.661 1018 D HA 0.370 5.010 4.640 -0.000 0.000 0.228 1018 D C -1.369 174.270 176.300 -1.103 0.000 1.210 1018 D CA -0.556 52.942 54.000 -0.837 0.000 0.826 1018 D CB 1.562 41.791 40.800 -0.953 0.000 1.542 1018 D HN 0.544 nan 8.370 nan 0.000 0.447 1019 I N -1.503 118.470 120.570 -0.996 0.000 2.474 1019 I HA 0.647 4.817 4.170 -0.000 0.000 0.294 1019 I C -0.453 175.260 176.117 -0.673 0.000 1.005 1019 I CA -0.723 60.174 61.300 -0.671 0.000 1.113 1019 I CB 1.930 39.651 38.000 -0.465 0.000 1.289 1019 I HN 0.148 nan 8.210 nan 0.000 0.436 1020 W N 3.689 124.894 121.300 -0.159 0.000 3.075 1020 W HA 0.750 5.410 4.660 0.000 0.000 0.334 1020 W C 0.384 176.868 176.519 -0.058 0.000 1.288 1020 W CA -0.211 57.081 57.345 -0.088 0.000 1.095 1020 W CB 1.785 31.198 29.460 -0.078 0.000 1.564 1020 W HN 1.016 nan 8.180 nan 0.000 0.629 1021 G N 0.318 109.266 108.800 0.247 0.000 2.423 1021 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.684 1021 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.684 1021 G C 0.114 175.061 174.900 0.080 0.000 1.309 1021 G CA -0.114 45.062 45.100 0.128 0.000 0.950 1021 G HN 0.611 nan 8.290 nan 0.000 0.587 1022 N N -0.850 117.881 118.700 0.051 0.000 2.188 1022 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 1022 N C 2.168 177.689 175.510 0.018 0.000 1.018 1022 N CA 2.119 55.186 53.050 0.028 0.000 0.858 1022 N CB -0.058 38.439 38.487 0.016 0.000 0.989 1022 N HN 0.590 nan 8.380 nan 0.000 0.426 1023 T N 0.620 115.184 114.554 0.017 0.000 2.720 1023 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 1023 T C 1.992 176.714 174.700 0.038 0.000 1.037 1023 T CA 1.314 63.420 62.100 0.011 0.000 1.144 1023 T CB -0.188 68.680 68.868 0.001 0.000 0.864 1023 T HN 0.094 nan 8.240 nan 0.000 0.444 1024 V N 1.893 121.835 119.914 0.046 0.000 2.453 1024 V HA -0.125 3.995 4.120 -0.000 0.000 0.247 1024 V C 2.130 178.270 176.094 0.075 0.000 1.048 1024 V CA 1.354 63.714 62.300 0.100 0.000 1.049 1024 V CB -0.798 31.056 31.823 0.051 0.000 0.672 1024 V HN 0.543 nan 8.190 nan 0.000 0.457 1025 N N 0.452 119.162 118.700 0.017 0.000 2.084 1025 N HA -0.147 4.592 4.740 -0.000 0.000 0.190 1025 N C 1.791 177.256 175.510 -0.076 0.000 1.030 1025 N CA 1.385 54.411 53.050 -0.040 0.000 0.849 1025 N CB -0.199 38.279 38.487 -0.015 0.000 1.012 1025 N HN 0.310 nan 8.380 nan 0.000 0.423 1026 V N 1.529 121.423 119.914 -0.033 0.000 2.427 1026 V HA -0.201 3.918 4.120 -0.000 0.000 0.248 1026 V C 2.409 178.481 176.094 -0.036 0.000 1.051 1026 V CA 1.770 64.049 62.300 -0.035 0.000 1.048 1026 V CB -0.891 30.924 31.823 -0.013 0.000 0.666 1026 V HN 0.330 nan 8.190 nan 0.000 0.456 1027 A N -0.494 122.335 122.820 0.014 0.000 1.883 1027 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 1027 A C 2.562 180.097 177.584 -0.082 0.000 1.186 1027 A CA 2.406 54.494 52.037 0.085 0.000 0.624 1027 A CB -0.878 18.297 19.000 0.292 0.000 0.822 1027 A HN 0.483 nan 8.150 nan 0.000 0.444 1028 S N -1.210 114.221 115.700 -0.448 0.000 2.399 1028 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 1028 S C 2.122 176.490 174.600 -0.386 0.000 1.022 1028 S CA 1.040 58.707 58.200 -0.889 0.000 0.983 1028 S CB -0.339 62.190 63.200 -1.118 0.000 0.803 1028 S HN 0.513 nan 8.310 nan 0.000 0.480 1029 R N 0.341 120.708 120.500 -0.222 0.000 2.153 1029 R HA 0.178 4.518 4.340 -0.000 0.000 0.218 1029 R C 1.912 178.164 176.300 -0.080 0.000 1.072 1029 R CA 0.605 56.628 56.100 -0.127 0.000 0.990 1029 R CB -0.495 29.752 30.300 -0.089 0.000 0.889 1029 R HN 0.459 nan 8.270 nan 0.000 0.452 1030 M N 0.405 119.967 119.600 -0.062 0.000 2.476 1030 M HA -0.097 4.383 4.480 -0.000 0.000 0.262 1030 M C 1.326 177.636 176.300 0.017 0.000 1.079 1030 M CA 1.223 56.517 55.300 -0.009 0.000 1.104 1030 M CB -0.618 31.996 32.600 0.023 0.000 1.409 1030 M HN 0.034 nan 8.290 nan 0.000 0.467 1031 D N -0.236 120.153 120.400 -0.017 0.000 2.338 1031 D HA -0.064 4.576 4.640 -0.000 0.000 0.224 1031 D C 1.879 178.178 176.300 -0.002 0.000 0.967 1031 D CA 1.436 55.444 54.000 0.013 0.000 0.896 1031 D CB 0.092 40.908 40.800 0.028 0.000 1.028 1031 D HN 0.237 nan 8.370 nan 0.000 0.493 1032 S N -0.876 114.794 115.700 -0.050 0.000 2.423 1032 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 1032 S C 1.783 176.380 174.600 -0.005 0.000 1.014 1032 S CA 1.467 59.647 58.200 -0.034 0.000 0.965 1032 S CB -1.089 62.072 63.200 -0.066 0.000 0.785 1032 S HN 0.388 nan 8.310 nan 0.000 0.495 1033 T N -1.411 113.143 114.554 -0.000 0.000 3.214 1033 T HA 0.562 4.912 4.350 -0.000 0.000 0.264 1033 T C 0.721 175.459 174.700 0.063 0.000 1.012 1033 T CA -0.117 61.994 62.100 0.018 0.000 0.901 1033 T CB 0.157 69.022 68.868 -0.005 0.000 1.070 1033 T HN 0.397 nan 8.240 nan 0.000 0.561 1034 G N 0.694 109.546 108.800 0.087 0.000 2.525 1034 G HA2 0.588 4.548 3.960 -0.000 0.000 0.287 1034 G HA3 0.588 4.548 3.960 -0.000 0.000 0.287 1034 G C -1.042 173.948 174.900 0.150 0.000 1.350 1034 G CA -0.641 44.560 45.100 0.169 0.000 1.039 1034 G HN 0.361 nan 8.290 nan 0.000 0.513 1035 V N 0.150 120.143 119.914 0.133 0.000 2.604 1035 V HA 0.324 4.444 4.120 -0.000 0.000 0.305 1035 V C 0.269 176.338 176.094 -0.040 0.000 1.043 1035 V CA -0.678 61.629 62.300 0.012 0.000 0.888 1035 V CB 1.686 33.444 31.823 -0.109 0.000 0.995 1035 V HN 0.577 nan 8.190 nan 0.000 0.429 1036 L N 4.069 125.281 121.223 -0.019 0.000 2.540 1036 L HA 0.129 4.468 4.340 -0.000 0.000 0.276 1036 L C 0.911 177.754 176.870 -0.046 0.000 1.212 1036 L CA 0.648 55.481 54.840 -0.011 0.000 0.893 1036 L CB -0.198 41.870 42.059 0.015 0.000 1.138 1036 L HN 0.771 nan 8.230 nan 0.000 0.491 1037 D N 0.986 121.367 120.400 -0.032 0.000 3.017 1037 D HA -0.136 4.504 4.640 -0.000 0.000 0.220 1037 D C -0.423 175.831 176.300 -0.077 0.000 1.141 1037 D CA 1.081 55.059 54.000 -0.036 0.000 0.848 1037 D CB -0.250 40.534 40.800 -0.026 0.000 1.102 1037 D HN 0.402 nan 8.370 nan 0.000 0.427 1038 K N -0.067 120.268 120.400 -0.108 0.000 2.469 1038 K HA 0.565 4.885 4.320 -0.000 0.000 0.254 1038 K C 0.093 176.663 176.600 -0.051 0.000 0.939 1038 K CA -0.630 55.556 56.287 -0.168 0.000 0.812 1038 K CB 1.836 34.040 32.500 -0.493 0.000 1.301 1038 K HN -0.010 nan 8.250 nan 0.000 0.433 1039 I N 2.079 122.650 120.570 0.003 0.000 2.330 1039 I HA 0.179 4.348 4.170 -0.000 0.000 0.286 1039 I C 0.197 176.434 176.117 0.200 0.000 1.025 1039 I CA -0.534 60.787 61.300 0.035 0.000 1.197 1039 I CB 1.340 39.291 38.000 -0.082 0.000 1.358 1039 I HN 0.329 nan 8.210 nan 0.000 0.467 1040 Q N 6.928 126.872 119.800 0.240 0.000 2.296 1040 Q HA 0.530 4.870 4.340 -0.000 0.000 0.257 1040 Q C -0.929 175.140 176.000 0.116 0.000 0.942 1040 Q CA -0.619 55.339 55.803 0.260 0.000 0.939 1040 Q CB 1.483 30.367 28.738 0.244 0.000 1.198 1040 Q HN 0.625 nan 8.270 nan 0.000 0.429 1041 V N 0.605 120.577 119.914 0.096 0.000 3.019 1041 V HA 0.687 4.807 4.120 -0.000 0.000 0.317 1041 V C 0.232 176.378 176.094 0.087 0.000 1.094 1041 V CA -0.682 61.664 62.300 0.077 0.000 1.000 1041 V CB 1.282 33.139 31.823 0.056 0.000 1.060 1041 V HN 0.888 nan 8.190 nan 0.000 0.443 1042 T N -1.732 112.874 114.554 0.087 0.000 2.754 1042 T HA 0.302 4.652 4.350 -0.000 0.000 0.286 1042 T C 0.941 175.722 174.700 0.135 0.000 0.997 1042 T CA 0.691 62.846 62.100 0.092 0.000 0.982 1042 T CB 1.168 70.075 68.868 0.066 0.000 1.027 1042 T HN 0.995 nan 8.240 nan 0.000 0.529 1043 E N 0.591 120.879 120.200 0.147 0.000 2.017 1043 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 1043 E C 2.112 178.728 176.600 0.026 0.000 0.997 1043 E CA 1.488 57.975 56.400 0.145 0.000 0.804 1043 E CB -0.119 29.678 29.700 0.162 0.000 0.757 1043 E HN 0.779 nan 8.360 nan 0.000 0.448 1044 E N 0.109 120.340 120.200 0.052 0.000 2.097 1044 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 1044 E C 2.140 178.816 176.600 0.127 0.000 1.000 1044 E CA 1.760 58.203 56.400 0.072 0.000 0.804 1044 E CB -0.934 28.807 29.700 0.068 0.000 0.740 1044 E HN 0.248 nan 8.360 nan 0.000 0.454 1045 T N 1.283 115.938 114.554 0.168 0.000 2.833 1045 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 1045 T C 1.993 176.654 174.700 -0.065 0.000 1.054 1045 T CA 1.594 63.751 62.100 0.095 0.000 1.135 1045 T CB -0.277 68.676 68.868 0.143 0.000 0.869 1045 T HN 0.326 nan 8.240 nan 0.000 0.466 1046 S N 0.807 116.448 115.700 -0.099 0.000 2.382 1046 S HA -0.035 4.435 4.470 -0.000 0.000 0.228 1046 S C 2.009 176.476 174.600 -0.222 0.000 1.027 1046 S CA 0.812 58.874 58.200 -0.230 0.000 0.991 1046 S CB -0.493 62.369 63.200 -0.565 0.000 0.823 1046 S HN 0.453 nan 8.310 nan 0.000 0.469 1047 L N 1.224 122.335 121.223 -0.188 0.000 1.989 1047 L HA -0.110 4.230 4.340 -0.000 0.000 0.211 1047 L C 2.511 179.288 176.870 -0.155 0.000 1.071 1047 L CA 1.136 55.881 54.840 -0.158 0.000 0.749 1047 L CB -0.671 41.314 42.059 -0.124 0.000 0.890 1047 L HN 0.332 nan 8.230 nan 0.000 0.431 1048 I N -0.035 120.417 120.570 -0.196 0.000 2.208 1048 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 1048 I C 2.552 178.578 176.117 -0.151 0.000 1.097 1048 I CA 1.754 62.898 61.300 -0.261 0.000 1.363 1048 I CB -1.114 36.646 38.000 -0.401 0.000 1.051 1048 I HN 0.287 nan 8.210 nan 0.000 0.413 1049 L N -0.025 121.124 121.223 -0.123 0.000 2.083 1049 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 1049 L C 2.711 179.645 176.870 0.107 0.000 1.083 1049 L CA 1.237 56.055 54.840 -0.036 0.000 0.752 1049 L CB -0.517 41.460 42.059 -0.135 0.000 0.899 1049 L HN 0.309 nan 8.230 nan 0.000 0.433 1050 Q N -0.615 119.194 119.800 0.016 0.000 2.084 1050 Q HA -0.197 4.142 4.340 -0.000 0.000 0.202 1050 Q C 2.298 178.307 176.000 0.014 0.000 0.978 1050 Q CA 2.137 57.953 55.803 0.022 0.000 0.844 1050 Q CB -0.275 28.440 28.738 -0.039 0.000 0.898 1050 Q HN 0.649 nan 8.270 nan 0.000 0.426 1051 T N -0.627 113.915 114.554 -0.019 0.000 2.788 1051 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 1051 T C 1.674 176.380 174.700 0.011 0.000 1.044 1051 T CA 0.917 63.004 62.100 -0.022 0.000 1.139 1051 T CB -0.304 68.527 68.868 -0.061 0.000 0.867 1051 T HN 0.192 nan 8.240 nan 0.000 0.454 1052 L N 0.742 121.997 121.223 0.053 0.000 2.610 1052 L HA 0.353 4.693 4.340 -0.000 0.000 0.232 1052 L C 2.068 178.974 176.870 0.059 0.000 1.149 1052 L CA 0.488 55.383 54.840 0.092 0.000 0.872 1052 L CB -0.564 41.604 42.059 0.183 0.000 0.992 1052 L HN 0.677 nan 8.230 nan 0.000 0.447 1053 G N -1.751 107.068 108.800 0.032 0.000 2.179 1053 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 1053 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 1053 G C -0.026 174.810 174.900 -0.106 0.000 0.990 1053 G CA -0.599 44.468 45.100 -0.056 0.000 0.646 1053 G HN 0.215 nan 8.290 nan 0.000 0.517 1054 Y N 1.252 121.556 120.300 0.006 0.000 2.307 1054 Y HA 0.579 5.128 4.550 -0.000 0.000 0.324 1054 Y C 1.217 177.125 175.900 0.014 0.000 1.238 1054 Y CA 0.489 58.603 58.100 0.024 0.000 1.280 1054 Y CB 1.356 39.832 38.460 0.028 0.000 1.248 1054 Y HN 0.064 nan 8.280 nan 0.000 0.508 1055 T N 2.024 116.699 114.554 0.201 0.000 2.895 1055 T HA 0.598 4.948 4.350 -0.000 0.000 0.283 1055 T C -0.893 173.899 174.700 0.152 0.000 1.014 1055 T CA -0.544 61.634 62.100 0.130 0.000 1.037 1055 T CB 0.654 69.579 68.868 0.096 0.000 1.006 1055 T HN 0.626 nan 8.240 nan 0.000 0.468 1056 C N 1.292 120.665 119.300 0.121 0.000 3.080 1056 C HA 0.863 5.323 4.460 -0.000 0.000 0.307 1056 C C 0.016 175.162 174.990 0.260 0.000 1.311 1056 C CA -0.723 58.400 59.018 0.175 0.000 1.533 1056 C CB 2.149 29.925 27.740 0.060 0.000 1.970 1056 C HN 0.895 nan 8.230 nan 0.000 0.467 1057 T N 0.326 115.096 114.554 0.360 0.000 2.886 1057 T HA 0.297 4.647 4.350 -0.000 0.000 0.292 1057 T C -0.731 174.077 174.700 0.180 0.000 1.012 1057 T CA -0.239 62.037 62.100 0.294 0.000 0.982 1057 T CB 1.296 70.311 68.868 0.246 0.000 1.018 1057 T HN 0.806 nan 8.240 nan 0.000 0.451 1058 C N 4.944 124.220 119.300 -0.039 0.000 2.383 1058 C HA 0.230 4.690 4.460 -0.000 0.000 0.350 1058 C C 2.217 177.003 174.990 -0.341 0.000 1.173 1058 C CA -0.456 58.271 59.018 -0.485 0.000 1.645 1058 C CB -1.056 26.428 27.740 -0.427 0.000 2.221 1058 C HN 0.888 nan 8.230 nan 0.000 0.528 1059 R N 3.263 123.455 120.500 -0.512 0.000 2.127 1059 R HA 0.079 4.418 4.340 -0.000 0.000 0.238 1059 R C 1.034 177.168 176.300 -0.276 0.000 1.134 1059 R CA 1.781 57.596 56.100 -0.474 0.000 0.975 1059 R CB -0.308 29.430 30.300 -0.936 0.000 0.865 1059 R HN 1.074 nan 8.270 nan 0.000 0.447 1060 G N -0.561 108.053 108.800 -0.310 0.000 2.280 1060 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.277 1060 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.277 1060 G C -1.516 173.266 174.900 -0.196 0.000 1.288 1060 G CA -0.351 44.628 45.100 -0.201 0.000 1.075 1060 G HN 0.085 nan 8.290 nan 0.000 0.480 1061 I N 1.390 121.884 120.570 -0.127 0.000 2.411 1061 I HA 0.577 4.747 4.170 -0.000 0.000 0.284 1061 I C -0.130 175.940 176.117 -0.078 0.000 1.012 1061 I CA -0.560 60.679 61.300 -0.101 0.000 1.119 1061 I CB 1.371 39.329 38.000 -0.071 0.000 1.261 1061 I HN 0.675 nan 8.210 nan 0.000 0.448 1062 I N 2.825 123.347 120.570 -0.079 0.000 2.569 1062 I HA 0.545 4.715 4.170 -0.000 0.000 0.296 1062 I C -0.104 175.985 176.117 -0.046 0.000 1.028 1062 I CA -0.784 60.480 61.300 -0.058 0.000 1.082 1062 I CB 1.356 39.320 38.000 -0.060 0.000 1.264 1062 I HN 0.382 nan 8.210 nan 0.000 0.429 1063 N N 3.965 122.645 118.700 -0.034 0.000 2.442 1063 N HA 0.199 4.939 4.740 -0.000 0.000 0.265 1063 N C -1.168 174.325 175.510 -0.028 0.000 1.138 1063 N CA -0.016 53.017 53.050 -0.028 0.000 0.956 1063 N CB 1.014 39.488 38.487 -0.021 0.000 1.067 1063 N HN 0.560 nan 8.380 nan 0.000 0.474 1064 V N 4.528 124.424 119.914 -0.029 0.000 2.439 1064 V HA 0.141 4.261 4.120 -0.000 0.000 0.282 1064 V C 0.786 176.864 176.094 -0.027 0.000 1.039 1064 V CA -0.860 61.422 62.300 -0.031 0.000 0.913 1064 V CB 1.311 33.113 31.823 -0.034 0.000 0.983 1064 V HN 0.567 nan 8.190 nan 0.000 0.460 1065 K N 3.445 123.829 120.400 -0.027 0.000 2.405 1065 K HA 0.194 4.514 4.320 -0.000 0.000 0.276 1065 K C 1.247 177.834 176.600 -0.022 0.000 1.099 1065 K CA 1.192 57.465 56.287 -0.023 0.000 1.120 1065 K CB -0.302 32.185 32.500 -0.023 0.000 0.877 1065 K HN 1.090 nan 8.250 nan 0.000 0.472 1066 G N 4.410 113.200 108.800 -0.017 0.000 2.358 1066 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.224 1066 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.224 1066 G C 0.937 175.829 174.900 -0.013 0.000 1.073 1066 G CA 0.043 45.135 45.100 -0.014 0.000 0.635 1066 G HN 0.588 nan 8.290 nan 0.000 0.509 1067 K N 1.463 121.853 120.400 -0.017 0.000 2.314 1067 K HA 0.412 4.732 4.320 -0.000 0.000 0.198 1067 K C 1.699 178.290 176.600 -0.015 0.000 1.045 1067 K CA 1.678 57.956 56.287 -0.015 0.000 0.988 1067 K CB 0.060 32.549 32.500 -0.019 0.000 0.783 1067 K HN 1.676 nan 8.250 nan 0.000 0.484 1068 G N 1.540 110.330 108.800 -0.016 0.000 2.475 1068 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.223 1068 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.223 1068 G C -1.372 173.516 174.900 -0.020 0.000 1.201 1068 G CA -0.415 44.675 45.100 -0.016 0.000 0.962 1068 G HN 0.155 nan 8.290 nan 0.000 0.586 1069 D N 1.557 121.946 120.400 -0.020 0.000 2.347 1069 D HA 0.593 5.233 4.640 -0.000 0.000 0.235 1069 D C 0.425 176.710 176.300 -0.027 0.000 1.149 1069 D CA 0.233 54.218 54.000 -0.025 0.000 0.850 1069 D CB 0.888 41.674 40.800 -0.024 0.000 1.061 1069 D HN 0.520 nan 8.370 nan 0.000 0.487 1070 L N 1.700 122.902 121.223 -0.035 0.000 2.342 1070 L HA 0.446 4.785 4.340 -0.000 0.000 0.271 1070 L C 0.408 177.244 176.870 -0.056 0.000 1.008 1070 L CA -0.999 53.821 54.840 -0.034 0.000 0.818 1070 L CB 2.051 44.092 42.059 -0.031 0.000 1.296 1070 L HN 0.050 nan 8.230 nan 0.000 0.427 1071 K N 1.777 122.149 120.400 -0.047 0.000 2.213 1071 K HA 0.495 4.815 4.320 -0.000 0.000 0.270 1071 K C -0.677 175.858 176.600 -0.108 0.000 1.002 1071 K CA -0.329 55.899 56.287 -0.099 0.000 0.868 1071 K CB 1.255 33.720 32.500 -0.059 0.000 1.093 1071 K HN 0.753 nan 8.250 nan 0.000 0.454 1072 T N 0.236 114.638 114.554 -0.254 0.000 2.924 1072 T HA 0.483 4.833 4.350 -0.000 0.000 0.291 1072 T C -0.792 173.610 174.700 -0.496 0.000 1.045 1072 T CA -0.683 61.278 62.100 -0.232 0.000 1.015 1072 T CB 0.773 69.506 68.868 -0.226 0.000 1.103 1072 T HN 0.390 nan 8.240 nan 0.000 0.496 1073 Y N -0.537 119.627 120.300 -0.227 0.000 2.659 1073 Y HA 0.760 5.310 4.550 -0.000 0.000 0.333 1073 Y C -0.846 174.935 175.900 -0.198 0.000 1.064 1073 Y CA -1.763 56.214 58.100 -0.204 0.000 1.141 1073 Y CB 1.604 40.032 38.460 -0.054 0.000 1.316 1073 Y HN 0.604 nan 8.280 nan 0.000 0.509 1074 F N 0.483 120.547 119.950 0.190 0.000 2.499 1074 F HA 0.453 4.980 4.527 0.000 0.000 0.333 1074 F C -0.477 175.393 175.800 0.117 0.000 1.138 1074 F CA -1.486 56.578 58.000 0.107 0.000 0.945 1074 F CB 1.139 40.182 39.000 0.071 0.000 1.181 1074 F HN 0.027 nan 8.300 nan 0.000 0.435 1075 V N 4.015 124.099 119.914 0.283 0.000 2.673 1075 V HA 0.010 4.130 4.120 -0.000 0.000 0.303 1075 V C 0.303 176.526 176.094 0.214 0.000 1.046 1075 V CA -0.202 62.217 62.300 0.198 0.000 1.126 1075 V CB 0.162 32.042 31.823 0.095 0.000 0.934 1075 V HN 0.546 nan 8.190 nan 0.000 0.487 1076 N N 3.239 122.075 118.700 0.228 0.000 2.414 1076 N HA 0.242 4.982 4.740 -0.000 0.000 0.256 1076 N C 0.295 175.941 175.510 0.228 0.000 1.029 1076 N CA -0.123 53.043 53.050 0.193 0.000 0.948 1076 N CB 1.348 39.926 38.487 0.152 0.000 1.102 1076 N HN 0.715 nan 8.380 nan 0.000 0.496 1077 T N 0.000 114.680 114.554 0.211 0.000 3.816 1077 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1077 T CA 0.000 62.216 62.100 0.193 0.000 1.349 1077 T CB 0.000 68.946 68.868 0.130 0.000 0.612 1077 T HN 0.000 nan 8.240 nan 0.000 0.658