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 1cul_1_B DATA FIRST_RESID 878 DATA SEQUENCE YHQSYDCVCV MFASIPDFKE FYTESDVNKE GLECLRLLNE IIADFDDLLS DATA SEQUENCE KPKFSGVEKI KTIGSTYMAA TGLSAXXXXX XXXXXERQYM 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 0.000 176.102 175.900 0.336 0.000 1.272 878 Y CA 0.000 58.182 58.100 0.136 0.000 1.940 878 Y CB 0.000 38.446 38.460 -0.023 0.000 1.050 879 H N 1.493 120.570 119.070 0.012 0.000 2.472 879 H HA 0.571 5.127 4.556 0.000 0.000 0.335 879 H C -0.882 174.518 175.328 0.119 0.000 1.136 879 H CA -0.777 55.285 56.048 0.024 0.000 1.264 879 H CB 1.828 31.520 29.762 -0.117 0.000 1.486 879 H HN 0.286 nan 8.280 nan 0.000 0.517 880 Q N 1.672 121.629 119.800 0.263 0.000 2.359 880 Q HA 0.288 4.628 4.340 0.000 0.000 0.274 880 Q C -1.234 174.835 176.000 0.116 0.000 1.074 880 Q CA -0.734 55.152 55.803 0.137 0.000 0.810 880 Q CB 2.597 31.384 28.738 0.082 0.000 1.342 880 Q HN 0.600 nan 8.270 nan 0.000 0.427 881 S N 2.044 117.745 115.700 0.001 0.000 2.585 881 S HA 0.578 5.048 4.470 0.000 0.000 0.277 881 S C -1.432 173.090 174.600 -0.129 0.000 1.241 881 S CA -0.106 58.111 58.200 0.028 0.000 1.041 881 S CB 0.404 63.619 63.200 0.024 0.000 0.987 881 S HN 0.481 nan 8.310 nan 0.000 0.512 882 Y N 1.150 121.480 120.300 0.049 0.000 2.545 882 Y HA 0.401 4.951 4.550 0.000 0.000 0.348 882 Y C 0.727 176.654 175.900 0.045 0.000 1.002 882 Y CA -0.691 57.433 58.100 0.040 0.000 1.039 882 Y CB 1.989 40.469 38.460 0.033 0.000 1.271 882 Y HN 0.626 nan 8.280 nan 0.000 0.467 883 D N 0.026 120.552 120.400 0.210 0.000 2.422 883 D HA 0.084 4.724 4.640 0.000 0.000 0.218 883 D C -0.517 175.895 176.300 0.187 0.000 1.047 883 D CA 0.890 54.981 54.000 0.152 0.000 0.885 883 D CB 0.690 41.548 40.800 0.097 0.000 1.035 883 D HN 0.323 nan 8.370 nan 0.000 0.502 884 C N 1.785 121.220 119.300 0.224 0.000 3.362 884 C HA 0.507 4.967 4.460 0.000 0.000 0.276 884 C C -0.978 174.191 174.990 0.299 0.000 1.102 884 C CA -0.471 58.725 59.018 0.297 0.000 1.361 884 C CB -0.861 27.074 27.740 0.325 0.000 1.822 884 C HN -0.164 nan 8.230 nan 0.000 0.538 885 V N 3.516 123.566 119.914 0.227 0.000 2.555 885 V HA 0.482 4.602 4.120 0.000 0.000 0.302 885 V C 0.278 176.480 176.094 0.180 0.000 1.038 885 V CA -0.548 61.830 62.300 0.129 0.000 0.887 885 V CB 1.661 33.449 31.823 -0.057 0.000 0.991 885 V HN 0.794 nan 8.190 nan 0.000 0.434 886 C N 6.351 125.760 119.300 0.182 0.000 2.265 886 C HA 0.701 5.161 4.460 0.000 0.000 0.332 886 C C 0.049 175.051 174.990 0.020 0.000 1.248 886 C CA -0.260 58.834 59.018 0.127 0.000 1.727 886 C CB -0.438 27.359 27.740 0.095 0.000 2.348 886 C HN 0.700 nan 8.230 nan 0.000 0.519 887 V N 8.246 128.167 119.914 0.011 0.000 2.532 887 V HA 0.554 4.674 4.120 0.000 0.000 0.295 887 V C 0.176 176.239 176.094 -0.051 0.000 1.041 887 V CA -0.420 61.843 62.300 -0.063 0.000 0.926 887 V CB 1.590 33.396 31.823 -0.029 0.000 0.992 887 V HN 0.897 nan 8.190 nan 0.000 0.457 888 M N 4.776 124.273 119.600 -0.172 0.000 2.393 888 M HA 0.595 5.075 4.480 0.000 0.000 0.299 888 M C -2.446 173.682 176.300 -0.287 0.000 1.103 888 M CA -0.354 54.880 55.300 -0.111 0.000 0.910 888 M CB 2.046 34.609 32.600 -0.062 0.000 1.659 888 M HN 0.563 nan 8.290 nan 0.000 0.445 889 F N 2.944 122.899 119.950 0.008 0.000 2.477 889 F HA 0.679 5.206 4.527 -0.000 0.000 0.335 889 F C 0.042 175.860 175.800 0.029 0.000 1.130 889 F CA -0.513 57.499 58.000 0.020 0.000 0.948 889 F CB 2.123 41.124 39.000 0.002 0.000 1.154 889 F HN 0.668 nan 8.300 nan 0.000 0.439 890 A N 2.970 125.901 122.820 0.185 0.000 2.360 890 A HA 0.693 5.013 4.320 0.000 0.000 0.309 890 A C -0.480 177.194 177.584 0.150 0.000 1.311 890 A CA -0.432 51.671 52.037 0.111 0.000 0.805 890 A CB 0.529 19.530 19.000 0.001 0.000 1.144 890 A HN 0.591 nan 8.150 nan 0.000 0.486 891 S N 0.995 116.772 115.700 0.130 0.000 2.687 891 S HA 0.666 5.136 4.470 0.000 0.000 0.283 891 S C 0.025 174.685 174.600 0.101 0.000 1.170 891 S CA -0.329 57.943 58.200 0.119 0.000 1.008 891 S CB 0.774 64.037 63.200 0.105 0.000 1.026 891 S HN 0.571 nan 8.310 nan 0.000 0.541 892 I N 3.043 123.669 120.570 0.095 0.000 2.862 892 I HA 0.224 4.394 4.170 0.000 0.000 0.285 892 I C -1.710 174.502 176.117 0.159 0.000 1.339 892 I CA -1.673 59.689 61.300 0.103 0.000 1.002 892 I CB 1.504 39.503 38.000 -0.001 0.000 1.618 892 I HN 0.448 nan 8.210 nan 0.000 0.593 893 P HA -0.174 nan 4.420 nan 0.000 0.220 893 P C 0.607 178.026 177.300 0.199 0.000 1.144 893 P CA 1.403 64.595 63.100 0.153 0.000 0.800 893 P CB 0.328 32.095 31.700 0.112 0.000 0.772 894 D N -1.611 118.947 120.400 0.264 0.000 2.355 894 D HA -0.017 4.623 4.640 0.000 0.000 0.218 894 D C 1.590 178.147 176.300 0.428 0.000 1.004 894 D CA 0.145 54.332 54.000 0.312 0.000 0.880 894 D CB -0.438 40.556 40.800 0.324 0.000 0.911 894 D HN 0.177 nan 8.370 nan 0.000 0.528 895 F N 2.171 122.277 119.950 0.260 0.000 2.134 895 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 895 F C 2.365 178.353 175.800 0.313 0.000 1.097 895 F CA 1.270 59.419 58.000 0.249 0.000 1.264 895 F CB 0.200 39.189 39.000 -0.018 0.000 1.001 895 F HN -0.241 nan 8.300 nan 0.000 0.479 896 K N 0.400 120.954 120.400 0.257 0.000 2.113 896 K HA -0.295 4.025 4.320 0.000 0.000 0.208 896 K C 2.122 178.799 176.600 0.128 0.000 1.047 896 K CA 2.048 58.437 56.287 0.171 0.000 0.928 896 K CB -0.300 32.290 32.500 0.151 0.000 0.716 896 K HN 0.444 nan 8.250 nan 0.000 0.446 897 E N -0.793 119.487 120.200 0.133 0.000 2.216 897 E HA -0.146 4.204 4.350 0.000 0.000 0.192 897 E C 1.681 178.328 176.600 0.078 0.000 0.988 897 E CA 0.504 56.963 56.400 0.099 0.000 0.834 897 E CB -0.079 29.684 29.700 0.106 0.000 0.772 897 E HN 0.423 nan 8.360 nan 0.000 0.479 898 F N 0.323 120.239 119.950 -0.055 0.000 2.325 898 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 898 F C 0.555 176.238 175.800 -0.195 0.000 1.090 898 F CA 0.264 58.202 58.000 -0.104 0.000 1.392 898 F CB 0.079 39.056 39.000 -0.038 0.000 1.053 898 F HN -0.035 nan 8.300 nan 0.000 0.521 899 Y N 2.758 122.799 120.300 -0.431 0.000 2.465 899 Y HA 0.322 4.872 4.550 0.000 0.000 0.331 899 Y C 0.058 175.792 175.900 -0.275 0.000 1.102 899 Y CA 0.209 58.060 58.100 -0.415 0.000 1.358 899 Y CB 0.263 38.571 38.460 -0.254 0.000 1.213 899 Y HN 0.123 nan 8.280 nan 0.000 0.525 900 T N 2.301 116.264 114.554 -0.985 0.000 2.843 900 T HA 0.485 4.835 4.350 0.000 0.000 0.302 900 T C -1.246 173.024 174.700 -0.716 0.000 1.232 900 T CA -1.244 60.447 62.100 -0.682 0.000 1.009 900 T CB 1.857 70.478 68.868 -0.411 0.000 1.254 900 T HN 0.617 nan 8.240 nan 0.000 0.504 901 E N 1.155 121.107 120.200 -0.412 0.000 2.182 901 E HA 0.592 4.942 4.350 0.000 0.000 0.258 901 E C -0.825 175.674 176.600 -0.167 0.000 0.879 901 E CA -0.765 55.474 56.400 -0.267 0.000 0.754 901 E CB 1.724 31.328 29.700 -0.160 0.000 1.162 901 E HN 0.836 nan 8.360 nan 0.000 0.419 902 S N 1.423 117.035 115.700 -0.146 0.000 2.618 902 S HA 0.282 4.753 4.470 0.000 0.000 0.277 902 S C 0.245 174.801 174.600 -0.073 0.000 1.138 902 S CA -0.844 57.295 58.200 -0.102 0.000 0.844 902 S CB 1.638 64.772 63.200 -0.110 0.000 1.127 902 S HN 0.295 nan 8.310 nan 0.000 0.474 903 D N 0.885 121.253 120.400 -0.053 0.000 2.218 903 D HA -0.061 4.579 4.640 0.000 0.000 0.204 903 D C 1.891 178.170 176.300 -0.036 0.000 0.976 903 D CA 1.011 54.988 54.000 -0.037 0.000 0.853 903 D CB -0.105 40.678 40.800 -0.029 0.000 0.939 903 D HN 0.358 nan 8.370 nan 0.000 0.481 904 V N 2.018 121.905 119.914 -0.045 0.000 2.453 904 V HA -0.183 3.937 4.120 0.000 0.000 0.247 904 V C 1.518 177.587 176.094 -0.041 0.000 1.048 904 V CA 1.573 63.849 62.300 -0.040 0.000 1.049 904 V CB -0.508 31.289 31.823 -0.044 0.000 0.672 904 V HN 0.235 nan 8.190 nan 0.000 0.457 905 N N -0.431 118.231 118.700 -0.064 0.000 2.295 905 N HA 0.005 4.745 4.740 0.000 0.000 0.221 905 N C 0.385 175.868 175.510 -0.046 0.000 1.129 905 N CA -0.132 52.878 53.050 -0.065 0.000 0.836 905 N CB -0.540 37.873 38.487 -0.122 0.000 1.040 905 N HN 0.424 nan 8.380 nan 0.000 0.494 906 K N 0.480 120.861 120.400 -0.032 0.000 3.077 906 K HA -0.238 4.082 4.320 0.000 0.000 0.264 906 K C -0.865 175.726 176.600 -0.014 0.000 1.008 906 K CA 0.818 57.096 56.287 -0.014 0.000 0.740 906 K CB -1.674 30.830 32.500 0.006 0.000 1.273 906 K HN 0.425 nan 8.250 nan 0.000 0.477 907 E N -1.837 118.338 120.200 -0.042 0.000 2.320 907 E HA -0.242 4.108 4.350 0.000 0.000 0.234 907 E C 0.833 177.408 176.600 -0.042 0.000 1.183 907 E CA 1.289 57.662 56.400 -0.045 0.000 0.713 907 E CB -1.652 28.044 29.700 -0.007 0.000 1.226 907 E HN 0.840 nan 8.360 nan 0.000 0.382 908 G N -1.158 107.569 108.800 -0.121 0.000 2.176 908 G HA2 -0.391 3.569 3.960 0.000 0.000 0.253 908 G HA3 -0.391 3.569 3.960 0.000 0.000 0.253 908 G C 0.828 175.793 174.900 0.108 0.000 0.979 908 G CA 0.358 45.382 45.100 -0.127 0.000 0.641 908 G HN 0.460 nan 8.290 nan 0.000 0.530 909 L N 0.775 122.044 121.223 0.076 0.000 2.083 909 L HA 0.171 4.511 4.340 0.000 0.000 0.209 909 L C 2.458 179.394 176.870 0.110 0.000 1.083 909 L CA 2.730 57.630 54.840 0.101 0.000 0.752 909 L CB -0.162 41.936 42.059 0.065 0.000 0.899 909 L HN 0.231 nan 8.230 nan 0.000 0.433 910 E N -0.910 119.335 120.200 0.076 0.000 2.208 910 E HA -0.142 4.208 4.350 0.000 0.000 0.193 910 E C 2.288 178.999 176.600 0.185 0.000 0.988 910 E CA 1.279 57.739 56.400 0.101 0.000 0.828 910 E CB -0.612 29.124 29.700 0.060 0.000 0.763 910 E HN 0.593 nan 8.360 nan 0.000 0.478 911 C N 0.293 119.706 119.300 0.188 0.000 2.475 911 C HA 0.081 4.541 4.460 0.000 0.000 0.279 911 C C 2.706 178.023 174.990 0.546 0.000 1.322 911 C CA -0.035 59.212 59.018 0.381 0.000 1.734 911 C CB -0.941 26.890 27.740 0.150 0.000 2.005 911 C HN 0.343 nan 8.230 nan 0.000 0.495 912 L N 0.923 122.385 121.223 0.399 0.000 2.201 912 L HA -0.105 4.235 4.340 0.000 0.000 0.212 912 L C 2.813 179.797 176.870 0.189 0.000 1.105 912 L CA 1.191 56.209 54.840 0.296 0.000 0.775 912 L CB -0.619 41.566 42.059 0.209 0.000 0.913 912 L HN 0.380 nan 8.230 nan 0.000 0.440 913 R N 0.640 121.249 120.500 0.182 0.000 2.075 913 R HA -0.198 4.142 4.340 0.000 0.000 0.232 913 R C 2.244 178.616 176.300 0.119 0.000 1.126 913 R CA 1.326 57.500 56.100 0.123 0.000 0.963 913 R CB -0.286 30.081 30.300 0.112 0.000 0.858 913 R HN 0.198 nan 8.270 nan 0.000 0.435 914 L N 0.505 121.850 121.223 0.204 0.000 2.093 914 L HA -0.017 4.323 4.340 0.000 0.000 0.208 914 L C 1.924 178.818 176.870 0.040 0.000 1.085 914 L CA 1.393 56.338 54.840 0.174 0.000 0.755 914 L CB -0.515 41.733 42.059 0.317 0.000 0.904 914 L HN 0.353 nan 8.230 nan 0.000 0.435 915 L N -0.074 121.171 121.223 0.036 0.000 2.141 915 L HA -0.163 4.177 4.340 0.000 0.000 0.209 915 L C 2.162 178.894 176.870 -0.230 0.000 1.094 915 L CA 1.817 56.483 54.840 -0.289 0.000 0.763 915 L CB -0.974 40.822 42.059 -0.437 0.000 0.908 915 L HN 0.476 nan 8.230 nan 0.000 0.437 916 N N -0.733 117.908 118.700 -0.099 0.000 2.244 916 N HA -0.180 4.560 4.740 0.000 0.000 0.183 916 N C 1.725 177.176 175.510 -0.099 0.000 1.016 916 N CA 1.206 54.208 53.050 -0.081 0.000 0.866 916 N CB 0.024 38.498 38.487 -0.022 0.000 0.980 916 N HN 0.345 nan 8.380 nan 0.000 0.430 917 E N 0.258 120.403 120.200 -0.092 0.000 2.072 917 E HA -0.071 4.279 4.350 0.000 0.000 0.190 917 E C 2.100 178.589 176.600 -0.185 0.000 0.982 917 E CA 0.603 56.946 56.400 -0.095 0.000 0.803 917 E CB -0.161 29.508 29.700 -0.052 0.000 0.755 917 E HN 0.515 nan 8.360 nan 0.000 0.453 918 I N 1.188 121.583 120.570 -0.293 0.000 2.142 918 I HA -0.261 3.909 4.170 0.000 0.000 0.240 918 I C 2.298 177.952 176.117 -0.772 0.000 1.078 918 I CA 0.811 61.778 61.300 -0.555 0.000 1.343 918 I CB -0.296 37.312 38.000 -0.654 0.000 1.046 918 I HN 0.064 nan 8.210 nan 0.000 0.405 919 I N 1.221 121.479 120.570 -0.520 0.000 2.264 919 I HA -0.265 3.905 4.170 0.000 0.000 0.248 919 I C 2.847 178.910 176.117 -0.090 0.000 1.111 919 I CA 1.700 62.833 61.300 -0.279 0.000 1.382 919 I CB -1.665 36.266 38.000 -0.116 0.000 1.060 919 I HN 0.201 nan 8.210 nan 0.000 0.418 920 A N 0.493 123.250 122.820 -0.104 0.000 1.898 920 A HA -0.208 4.112 4.320 0.000 0.000 0.216 920 A C 2.031 179.615 177.584 -0.000 0.000 1.181 920 A CA 1.842 53.865 52.037 -0.023 0.000 0.620 920 A CB -0.609 18.372 19.000 -0.033 0.000 0.819 920 A HN 0.310 nan 8.150 nan 0.000 0.442 921 D N -0.900 119.463 120.400 -0.062 0.000 2.144 921 D HA -0.092 4.548 4.640 0.000 0.000 0.199 921 D C 1.530 177.914 176.300 0.140 0.000 0.984 921 D CA 0.926 54.931 54.000 0.008 0.000 0.834 921 D CB -0.279 40.503 40.800 -0.029 0.000 0.955 921 D HN 0.393 nan 8.370 nan 0.000 0.465 922 F N 1.150 121.024 119.950 -0.126 0.000 2.206 922 F HA -0.053 4.474 4.527 0.000 0.000 0.298 922 F C 2.092 177.839 175.800 -0.088 0.000 1.090 922 F CA 0.567 58.407 58.000 -0.266 0.000 1.323 922 F CB -0.800 37.887 39.000 -0.522 0.000 1.028 922 F HN -0.066 nan 8.300 nan 0.000 0.492 923 D N 0.212 120.767 120.400 0.260 0.000 2.117 923 D HA -0.144 4.496 4.640 0.000 0.000 0.198 923 D C 1.723 178.130 176.300 0.179 0.000 0.982 923 D CA 1.161 55.314 54.000 0.255 0.000 0.828 923 D CB -0.401 40.515 40.800 0.193 0.000 0.967 923 D HN 0.184 nan 8.370 nan 0.000 0.464 924 D N 0.205 120.682 120.400 0.129 0.000 2.311 924 D HA -0.101 4.539 4.640 0.000 0.000 0.212 924 D C 2.154 178.536 176.300 0.136 0.000 0.972 924 D CA 0.241 54.306 54.000 0.109 0.000 0.887 924 D CB -0.038 40.807 40.800 0.076 0.000 0.915 924 D HN 0.294 nan 8.370 nan 0.000 0.497 925 L N 0.039 121.351 121.223 0.148 0.000 2.156 925 L HA -0.076 4.264 4.340 0.000 0.000 0.208 925 L C 2.342 179.431 176.870 0.364 0.000 1.095 925 L CA 0.354 55.318 54.840 0.207 0.000 0.770 925 L CB -0.244 41.798 42.059 -0.027 0.000 0.914 925 L HN 0.015 nan 8.230 nan 0.000 0.439 926 L N -1.045 120.364 121.223 0.309 0.000 2.349 926 L HA -0.173 4.167 4.340 0.000 0.000 0.220 926 L C 2.299 179.297 176.870 0.214 0.000 1.130 926 L CA 0.671 55.671 54.840 0.267 0.000 0.791 926 L CB -0.449 41.718 42.059 0.180 0.000 0.918 926 L HN 0.139 nan 8.230 nan 0.000 0.444 927 S N -1.451 114.360 115.700 0.185 0.000 2.558 927 S HA 0.046 4.516 4.470 0.000 0.000 0.217 927 S C 0.761 175.437 174.600 0.128 0.000 0.975 927 S CA 0.182 58.459 58.200 0.129 0.000 0.912 927 S CB 0.027 63.284 63.200 0.095 0.000 0.776 927 S HN 0.156 nan 8.310 nan 0.000 0.526 928 K N 2.083 122.597 120.400 0.190 0.000 2.350 928 K HA 0.166 4.486 4.320 0.000 0.000 0.279 928 K C -1.976 174.659 176.600 0.059 0.000 1.027 928 K CA -1.925 54.432 56.287 0.117 0.000 0.969 928 K CB 0.365 32.953 32.500 0.146 0.000 0.954 928 K HN -0.067 nan 8.250 nan 0.000 0.474 929 P HA -0.219 nan 4.420 nan 0.000 0.216 929 P C 0.849 178.110 177.300 -0.065 0.000 1.153 929 P CA 1.692 64.779 63.100 -0.022 0.000 0.858 929 P CB 0.182 31.861 31.700 -0.033 0.000 0.789 930 K N -1.822 118.460 120.400 -0.198 0.000 2.515 930 K HA -0.049 4.271 4.320 0.000 0.000 0.196 930 K C 0.386 176.802 176.600 -0.306 0.000 1.038 930 K CA 1.224 57.321 56.287 -0.317 0.000 0.967 930 K CB -0.588 31.603 32.500 -0.515 0.000 0.780 930 K HN 0.096 nan 8.250 nan 0.000 0.483 931 F N 1.372 121.371 119.950 0.081 0.000 2.698 931 F HA 0.204 4.731 4.527 -0.000 0.000 0.304 931 F C 1.402 177.218 175.800 0.027 0.000 1.108 931 F CA -1.030 57.023 58.000 0.088 0.000 1.263 931 F CB 0.533 39.653 39.000 0.201 0.000 1.013 931 F HN 0.080 nan 8.300 nan 0.000 0.532 932 S N -1.000 114.791 115.700 0.153 0.000 2.469 932 S HA -0.077 4.393 4.470 0.000 0.000 0.238 932 S C 2.152 176.782 174.600 0.050 0.000 0.998 932 S CA 1.169 59.419 58.200 0.084 0.000 0.957 932 S CB -0.587 62.641 63.200 0.047 0.000 0.764 932 S HN 0.363 nan 8.310 nan 0.000 0.514 933 G N 0.594 109.431 108.800 0.062 0.000 2.939 933 G HA2 0.315 4.276 3.960 0.000 0.000 0.210 933 G HA3 0.315 4.276 3.960 0.000 0.000 0.210 933 G C 0.192 175.074 174.900 -0.030 0.000 1.160 933 G CA -0.164 44.949 45.100 0.021 0.000 0.770 933 G HN 0.427 nan 8.290 nan 0.000 0.543 934 V N 1.153 121.031 119.914 -0.060 0.000 2.455 934 V HA 0.295 4.415 4.120 0.000 0.000 0.273 934 V C -0.334 175.628 176.094 -0.220 0.000 1.045 934 V CA -0.453 61.697 62.300 -0.249 0.000 0.976 934 V CB 1.275 32.746 31.823 -0.587 0.000 0.993 934 V HN 0.230 nan 8.190 nan 0.000 0.475 935 E N 4.553 124.626 120.200 -0.211 0.000 2.114 935 E HA 0.273 4.623 4.350 0.000 0.000 0.266 935 E C -0.171 176.323 176.600 -0.177 0.000 0.896 935 E CA -0.497 55.814 56.400 -0.149 0.000 0.750 935 E CB 0.917 30.559 29.700 -0.097 0.000 1.121 935 E HN 0.579 nan 8.360 nan 0.000 0.413 936 K N 5.758 126.071 120.400 -0.144 0.000 2.412 936 K HA 0.056 4.376 4.320 0.000 0.000 0.284 936 K C 0.434 176.917 176.600 -0.195 0.000 1.046 936 K CA -0.265 55.914 56.287 -0.180 0.000 0.999 936 K CB 0.410 32.831 32.500 -0.131 0.000 0.941 936 K HN 0.568 nan 8.250 nan 0.000 0.474 937 I N 3.509 123.917 120.570 -0.271 0.000 2.429 937 I HA -0.048 4.122 4.170 0.000 0.000 0.247 937 I C 0.720 176.685 176.117 -0.254 0.000 1.099 937 I CA 1.174 62.320 61.300 -0.257 0.000 1.422 937 I CB -0.987 36.807 38.000 -0.342 0.000 1.112 937 I HN 0.807 nan 8.210 nan 0.000 0.430 938 K N 0.264 120.470 120.400 -0.323 0.000 2.889 938 K HA 0.273 4.593 4.320 0.000 0.000 0.290 938 K C -1.028 175.370 176.600 -0.338 0.000 1.035 938 K CA -0.754 55.368 56.287 -0.274 0.000 0.776 938 K CB 0.951 33.335 32.500 -0.194 0.000 1.457 938 K HN -0.048 nan 8.250 nan 0.000 0.363 939 T N -0.622 113.798 114.554 -0.223 0.000 2.881 939 T HA 0.652 5.002 4.350 0.000 0.000 0.290 939 T C -0.713 173.939 174.700 -0.079 0.000 1.000 939 T CA -0.760 61.237 62.100 -0.171 0.000 0.978 939 T CB 0.683 69.462 68.868 -0.148 0.000 0.997 939 T HN 0.420 nan 8.240 nan 0.000 0.443 940 I N 3.597 124.154 120.570 -0.021 0.000 2.412 940 I HA 0.599 4.769 4.170 0.000 0.000 0.279 940 I C 1.265 177.384 176.117 0.002 0.000 1.063 940 I CA 0.339 61.644 61.300 0.008 0.000 1.193 940 I CB 0.452 38.491 38.000 0.066 0.000 1.370 940 I HN 1.217 nan 8.210 nan 0.000 0.479 941 G N 4.760 113.544 108.800 -0.027 0.000 2.557 941 G HA2 -0.339 3.621 3.960 0.000 0.000 0.292 941 G HA3 -0.339 3.621 3.960 0.000 0.000 0.292 941 G C 0.741 175.591 174.900 -0.083 0.000 1.162 941 G CA 0.434 45.510 45.100 -0.040 0.000 0.964 941 G HN 0.742 nan 8.290 nan 0.000 0.541 942 S N -0.181 115.471 115.700 -0.079 0.000 2.568 942 S HA 0.531 5.001 4.470 0.000 0.000 0.232 942 S C 0.531 175.109 174.600 -0.035 0.000 0.975 942 S CA 1.043 59.137 58.200 -0.177 0.000 0.949 942 S CB 0.626 63.647 63.200 -0.297 0.000 0.829 942 S HN 0.868 nan 8.310 nan 0.000 0.479 943 T N 2.152 116.729 114.554 0.040 0.000 2.875 943 T HA 0.443 4.793 4.350 0.000 0.000 0.284 943 T C -1.328 173.471 174.700 0.164 0.000 0.995 943 T CA -0.240 61.938 62.100 0.131 0.000 1.060 943 T CB 0.801 69.765 68.868 0.160 0.000 0.967 943 T HN 0.377 nan 8.240 nan 0.000 0.476 944 Y N 2.868 123.210 120.300 0.069 0.000 2.352 944 Y HA 0.620 5.170 4.550 0.000 0.000 0.339 944 Y C -0.229 175.613 175.900 -0.095 0.000 0.992 944 Y CA -1.017 57.102 58.100 0.031 0.000 1.100 944 Y CB 1.350 39.882 38.460 0.120 0.000 1.192 944 Y HN 0.537 nan 8.280 nan 0.000 0.458 945 M N 5.792 125.217 119.600 -0.291 0.000 2.321 945 M HA 0.828 5.308 4.480 0.000 0.000 0.315 945 M C -1.815 174.240 176.300 -0.409 0.000 1.052 945 M CA -0.326 54.670 55.300 -0.507 0.000 0.936 945 M CB 1.279 33.481 32.600 -0.662 0.000 1.639 945 M HN 0.769 nan 8.290 nan 0.000 0.433 946 A N 3.441 126.049 122.820 -0.353 0.000 2.583 946 A HA 1.062 5.382 4.320 0.000 0.000 0.289 946 A C -1.841 175.567 177.584 -0.293 0.000 1.151 946 A CA -0.321 51.544 52.037 -0.286 0.000 0.695 946 A CB 1.649 20.515 19.000 -0.224 0.000 1.290 946 A HN 1.255 nan 8.150 nan 0.000 0.419 947 A N -0.563 122.100 122.820 -0.262 0.000 2.612 947 A HA 0.886 5.206 4.320 0.000 0.000 0.293 947 A C -0.461 177.022 177.584 -0.169 0.000 1.075 947 A CA 0.200 52.115 52.037 -0.203 0.000 0.680 947 A CB 1.042 19.913 19.000 -0.214 0.000 1.279 947 A HN 2.236 nan 8.150 nan 0.000 0.411 948 T N -2.022 112.480 114.554 -0.088 0.000 2.907 948 T HA 0.710 5.060 4.350 0.000 0.000 0.292 948 T C 0.735 175.400 174.700 -0.058 0.000 1.043 948 T CA 0.091 62.168 62.100 -0.038 0.000 1.003 948 T CB 1.456 70.367 68.868 0.073 0.000 1.084 948 T HN 2.631 nan 8.240 nan 0.000 0.483 949 G N 0.553 109.241 108.800 -0.188 0.000 2.141 949 G HA2 -0.194 3.766 3.960 0.000 0.000 0.231 949 G HA3 -0.194 3.766 3.960 0.000 0.000 0.231 949 G C 0.495 175.246 174.900 -0.248 0.000 0.984 949 G CA 0.187 45.057 45.100 -0.383 0.000 0.660 949 G HN 0.800 nan 8.290 nan 0.000 0.525 950 L N 0.479 121.555 121.223 -0.245 0.000 2.509 950 L HA 0.167 4.508 4.340 0.000 0.000 0.222 950 L C 2.100 178.954 176.870 -0.027 0.000 1.123 950 L CA 1.094 55.731 54.840 -0.339 0.000 0.856 950 L CB 0.232 42.119 42.059 -0.287 0.000 0.985 950 L HN 0.244 nan 8.230 nan 0.000 0.456 951 S N -0.046 115.639 115.700 -0.025 0.000 2.605 951 S HA 0.297 4.767 4.470 0.000 0.000 0.217 951 S C 0.874 175.495 174.600 0.036 0.000 0.958 951 S CA -0.073 58.135 58.200 0.014 0.000 0.919 951 S CB 0.124 63.313 63.200 -0.019 0.000 0.780 951 S HN 0.335 nan 8.310 nan 0.000 0.507 964 R N 0.533 121.058 120.500 0.041 0.000 2.237 964 R HA -0.029 4.311 4.340 0.000 0.000 0.219 964 R C 1.261 177.583 176.300 0.036 0.000 1.080 964 R CA 1.375 57.499 56.100 0.039 0.000 0.995 964 R CB 0.290 30.603 30.300 0.022 0.000 0.875 964 R HN 0.258 nan 8.270 nan 0.000 0.462 965 Q N -1.432 118.348 119.800 -0.032 0.000 2.331 965 Q HA -0.093 4.247 4.340 0.000 0.000 0.203 965 Q C 0.461 176.424 176.000 -0.061 0.000 0.944 965 Q CA 0.908 56.648 55.803 -0.106 0.000 0.892 965 Q CB 0.401 28.958 28.738 -0.300 0.000 0.983 965 Q HN 0.504 nan 8.270 nan 0.000 0.482 966 Y N -0.603 119.725 120.300 0.046 0.000 2.507 966 Y HA 0.176 4.726 4.550 0.000 0.000 0.254 966 Y C 1.850 177.637 175.900 -0.188 0.000 1.171 966 Y CA -0.471 57.556 58.100 -0.122 0.000 1.238 966 Y CB 0.387 38.769 38.460 -0.130 0.000 1.148 966 Y HN 0.113 nan 8.280 nan 0.000 0.525 967 M N 0.741 120.406 119.600 0.109 0.000 2.108 967 M HA -0.248 4.232 4.480 0.000 0.000 0.261 967 M C 2.509 178.842 176.300 0.055 0.000 1.066 967 M CA 1.969 57.322 55.300 0.088 0.000 1.107 967 M CB -0.326 32.343 32.600 0.114 0.000 1.356 967 M HN 0.511 nan 8.290 nan 0.000 0.406 968 H N -0.338 118.769 119.070 0.061 0.000 2.457 968 H HA -0.150 4.406 4.556 0.000 0.000 0.297 968 H C 1.824 177.170 175.328 0.030 0.000 1.092 968 H CA 1.775 57.850 56.048 0.045 0.000 1.309 968 H CB -1.372 28.407 29.762 0.027 0.000 1.382 968 H HN 0.490 nan 8.280 nan 0.000 0.535 969 I N 1.232 121.545 120.570 -0.428 0.000 2.315 969 I HA -0.128 4.042 4.170 0.000 0.000 0.248 969 I C 2.901 178.920 176.117 -0.164 0.000 1.117 969 I CA 1.230 62.348 61.300 -0.302 0.000 1.404 969 I CB -0.394 37.350 38.000 -0.426 0.000 1.071 969 I HN 0.378 nan 8.210 nan 0.000 0.419 970 G N -0.256 108.487 108.800 -0.095 0.000 2.448 970 G HA2 -0.158 3.802 3.960 0.000 0.000 0.218 970 G HA3 -0.158 3.802 3.960 0.000 0.000 0.218 970 G C 1.635 176.595 174.900 0.100 0.000 1.135 970 G CA 0.973 46.068 45.100 -0.009 0.000 0.784 970 G HN 0.252 nan 8.290 nan 0.000 0.543 971 T N 0.952 115.579 114.554 0.122 0.000 2.867 971 T HA -0.101 4.249 4.350 0.000 0.000 0.268 971 T C 2.287 177.126 174.700 0.232 0.000 1.057 971 T CA 1.357 63.588 62.100 0.219 0.000 1.136 971 T CB -0.138 68.859 68.868 0.214 0.000 0.874 971 T HN 0.213 nan 8.240 nan 0.000 0.466 972 M N 1.059 120.720 119.600 0.103 0.000 2.117 972 M HA -0.026 4.454 4.480 0.000 0.000 0.262 972 M C 2.100 178.450 176.300 0.082 0.000 1.065 972 M CA 1.323 56.658 55.300 0.058 0.000 1.114 972 M CB -0.576 32.018 32.600 -0.011 0.000 1.361 972 M HN 0.035 nan 8.290 nan 0.000 0.408 973 V N 0.369 120.297 119.914 0.023 0.000 2.343 973 V HA -0.242 3.878 4.120 0.000 0.000 0.247 973 V C 2.407 178.621 176.094 0.200 0.000 1.051 973 V CA 1.799 64.101 62.300 0.003 0.000 1.036 973 V CB -0.866 30.840 31.823 -0.196 0.000 0.654 973 V HN 0.440 nan 8.190 nan 0.000 0.451 974 E N -0.599 119.794 120.200 0.322 0.000 2.153 974 E HA -0.216 4.134 4.350 0.000 0.000 0.194 974 E C 1.972 178.807 176.600 0.391 0.000 0.988 974 E CA 1.236 57.905 56.400 0.448 0.000 0.811 974 E CB -0.357 29.619 29.700 0.460 0.000 0.746 974 E HN 0.647 nan 8.360 nan 0.000 0.466 975 F N 1.300 121.287 119.950 0.062 0.000 2.234 975 F HA -0.114 4.413 4.527 0.000 0.000 0.299 975 F C 2.172 177.772 175.800 -0.333 0.000 1.087 975 F CA 1.168 58.904 58.000 -0.440 0.000 1.340 975 F CB -0.121 38.539 39.000 -0.567 0.000 1.031 975 F HN -0.024 nan 8.300 nan 0.000 0.500 976 A N -0.658 122.078 122.820 -0.141 0.000 1.873 976 A HA -0.198 4.122 4.320 0.000 0.000 0.215 976 A C 2.042 179.433 177.584 -0.321 0.000 1.186 976 A CA 1.616 53.485 52.037 -0.279 0.000 0.616 976 A CB -1.520 17.336 19.000 -0.241 0.000 0.823 976 A HN 0.512 nan 8.150 nan 0.000 0.442 977 Y N -0.037 120.191 120.300 -0.121 0.000 2.224 977 Y HA -0.161 4.389 4.550 -0.000 0.000 0.289 977 Y C 2.909 178.717 175.900 -0.154 0.000 1.146 977 Y CA 1.068 59.116 58.100 -0.087 0.000 1.182 977 Y CB -0.245 38.220 38.460 0.008 0.000 0.983 977 Y HN 0.357 nan 8.280 nan 0.000 0.524 978 A N 0.065 122.846 122.820 -0.066 0.000 1.902 978 A HA -0.160 4.160 4.320 0.000 0.000 0.217 978 A C 2.183 179.532 177.584 -0.391 0.000 1.181 978 A CA 1.462 53.391 52.037 -0.180 0.000 0.623 978 A CB -1.025 17.861 19.000 -0.191 0.000 0.818 978 A HN 0.482 nan 8.150 nan 0.000 0.443 979 L N -0.515 120.293 121.223 -0.692 0.000 2.046 979 L HA -0.177 4.163 4.340 0.000 0.000 0.208 979 L C 2.512 179.089 176.870 -0.489 0.000 1.077 979 L CA 1.138 55.411 54.840 -0.946 0.000 0.747 979 L CB -0.689 40.591 42.059 -1.299 0.000 0.896 979 L HN 0.246 nan 8.230 nan 0.000 0.432 980 V N 0.348 120.083 119.914 -0.298 0.000 2.332 980 V HA -0.232 3.888 4.120 0.000 0.000 0.248 980 V C 2.631 178.703 176.094 -0.037 0.000 1.055 980 V CA 2.049 64.279 62.300 -0.115 0.000 1.038 980 V CB -1.252 30.531 31.823 -0.067 0.000 0.651 980 V HN 0.586 nan 8.190 nan 0.000 0.450 981 G N -0.408 108.367 108.800 -0.041 0.000 2.422 981 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 981 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 981 G C 1.671 176.582 174.900 0.018 0.000 1.146 981 G CA 0.514 45.613 45.100 -0.001 0.000 0.769 981 G HN 0.363 nan 8.290 nan 0.000 0.547 982 K N -0.156 120.253 120.400 0.016 0.000 2.062 982 K HA 0.079 4.399 4.320 0.000 0.000 0.205 982 K C 2.346 179.046 176.600 0.167 0.000 1.051 982 K CA 0.411 56.761 56.287 0.105 0.000 0.941 982 K CB -0.651 31.961 32.500 0.186 0.000 0.719 982 K HN 0.327 nan 8.250 nan 0.000 0.440 983 L N 1.973 123.326 121.223 0.216 0.000 2.141 983 L HA -0.126 4.214 4.340 0.000 0.000 0.209 983 L C 1.327 178.271 176.870 0.122 0.000 1.094 983 L CA 1.798 56.759 54.840 0.203 0.000 0.763 983 L CB -0.431 41.774 42.059 0.243 0.000 0.908 983 L HN 0.044 nan 8.230 nan 0.000 0.437 984 D N -0.462 119.985 120.400 0.078 0.000 2.144 984 D HA -0.079 4.562 4.640 0.000 0.000 0.200 984 D C 2.225 178.540 176.300 0.025 0.000 0.978 984 D CA 1.286 55.310 54.000 0.041 0.000 0.833 984 D CB -0.035 40.778 40.800 0.022 0.000 0.961 984 D HN 0.434 nan 8.370 nan 0.000 0.470 985 A N 1.074 123.922 122.820 0.047 0.000 1.877 985 A HA -0.152 4.168 4.320 0.000 0.000 0.216 985 A C 2.178 179.820 177.584 0.096 0.000 1.186 985 A CA 0.848 52.923 52.037 0.065 0.000 0.620 985 A CB -0.563 18.489 19.000 0.087 0.000 0.822 985 A HN 0.123 nan 8.150 nan 0.000 0.443 986 I N 0.805 121.429 120.570 0.090 0.000 2.208 986 I HA -0.243 3.927 4.170 0.000 0.000 0.245 986 I C 1.993 178.149 176.117 0.065 0.000 1.097 986 I CA 1.474 62.828 61.300 0.089 0.000 1.363 986 I CB -1.612 36.426 38.000 0.064 0.000 1.051 986 I HN 0.343 nan 8.210 nan 0.000 0.413 987 N N 1.200 119.928 118.700 0.046 0.000 2.104 987 N HA -0.197 4.543 4.740 0.000 0.000 0.190 987 N C 1.810 177.230 175.510 -0.150 0.000 1.024 987 N CA 1.213 54.246 53.050 -0.029 0.000 0.853 987 N CB -0.289 38.183 38.487 -0.026 0.000 1.008 987 N HN 0.408 nan 8.380 nan 0.000 0.424 988 K N -0.151 120.135 120.400 -0.189 0.000 2.063 988 K HA -0.135 4.185 4.320 0.000 0.000 0.208 988 K C 1.727 177.961 176.600 -0.611 0.000 1.048 988 K CA 1.353 57.415 56.287 -0.375 0.000 0.928 988 K CB -0.151 32.113 32.500 -0.393 0.000 0.713 988 K HN 0.418 nan 8.250 nan 0.000 0.442 989 H N -1.233 117.665 119.070 -0.287 0.000 2.448 989 H HA 0.014 4.570 4.556 -0.000 0.000 0.292 989 H C 1.766 176.893 175.328 -0.335 0.000 1.035 989 H CA 1.294 57.153 56.048 -0.314 0.000 1.349 989 H CB 0.390 30.075 29.762 -0.128 0.000 1.425 989 H HN 0.140 nan 8.280 nan 0.000 0.539 990 S N -0.110 115.533 115.700 -0.095 0.000 2.582 990 S HA 0.025 4.495 4.470 0.000 0.000 0.234 990 S C 0.046 174.740 174.600 0.157 0.000 0.961 990 S CA -0.573 57.681 58.200 0.090 0.000 0.953 990 S CB -0.899 62.377 63.200 0.127 0.000 0.800 990 S HN 0.362 nan 8.310 nan 0.000 0.471 991 F N 0.582 120.527 119.950 -0.008 0.000 3.097 991 F HA -0.214 4.313 4.527 0.000 0.000 0.278 991 F C 0.759 176.504 175.800 -0.093 0.000 0.917 991 F CA 0.580 58.556 58.000 -0.040 0.000 0.962 991 F CB -2.339 36.653 39.000 -0.012 0.000 0.964 991 F HN 0.417 nan 8.300 nan 0.000 0.668 992 N N 0.256 118.908 118.700 -0.080 0.000 2.725 992 N HA 0.386 5.126 4.740 0.000 0.000 0.312 992 N C -0.391 174.948 175.510 -0.285 0.000 1.295 992 N CA -0.189 52.688 53.050 -0.288 0.000 0.914 992 N CB 1.425 39.522 38.487 -0.649 0.000 1.177 992 N HN 0.092 nan 8.380 nan 0.000 0.601 993 D N -0.074 120.065 120.400 -0.435 0.000 3.100 993 D HA 0.229 4.869 4.640 0.000 0.000 0.350 993 D C -1.203 174.981 176.300 -0.193 0.000 1.310 993 D CA -0.311 53.551 54.000 -0.230 0.000 0.741 993 D CB -0.619 40.098 40.800 -0.138 0.000 1.248 993 D HN 0.177 nan 8.370 nan 0.000 0.527 994 F N 1.304 121.250 119.950 -0.006 0.000 2.484 994 F HA 0.364 4.891 4.527 0.000 0.000 0.360 994 F C 1.240 177.055 175.800 0.025 0.000 1.101 994 F CA 0.051 58.063 58.000 0.020 0.000 1.251 994 F CB 0.798 39.812 39.000 0.023 0.000 1.132 994 F HN -0.250 nan 8.300 nan 0.000 0.570 995 K N 2.712 123.251 120.400 0.232 0.000 2.318 995 K HA 0.594 4.914 4.320 0.000 0.000 0.249 995 K C -1.315 175.355 176.600 0.116 0.000 0.942 995 K CA -1.143 55.221 56.287 0.127 0.000 0.808 995 K CB 2.478 35.022 32.500 0.072 0.000 1.189 995 K HN 0.347 nan 8.250 nan 0.000 0.428 996 L N 1.709 122.969 121.223 0.061 0.000 2.379 996 L HA 0.405 4.745 4.340 0.000 0.000 0.269 996 L C -0.436 176.442 176.870 0.014 0.000 1.084 996 L CA -0.005 54.855 54.840 0.033 0.000 0.802 996 L CB 0.981 43.019 42.059 -0.034 0.000 1.175 996 L HN 0.537 nan 8.230 nan 0.000 0.448 997 R N 3.302 123.818 120.500 0.027 0.000 2.468 997 R HA 0.600 4.940 4.340 0.000 0.000 0.302 997 R C -1.996 174.329 176.300 0.041 0.000 1.041 997 R CA -0.512 55.607 56.100 0.031 0.000 0.899 997 R CB 1.198 31.530 30.300 0.053 0.000 1.167 997 R HN 0.498 nan 8.270 nan 0.000 0.483 998 V N 2.614 122.541 119.914 0.022 0.000 2.547 998 V HA 0.736 4.856 4.120 0.000 0.000 0.299 998 V C 0.450 176.587 176.094 0.072 0.000 1.040 998 V CA -0.690 61.629 62.300 0.031 0.000 0.913 998 V CB 1.863 33.660 31.823 -0.043 0.000 0.992 998 V HN 0.873 nan 8.190 nan 0.000 0.449 999 G N 3.925 112.787 108.800 0.103 0.000 2.666 999 G HA2 0.767 4.727 3.960 0.000 0.000 0.303 999 G HA3 0.767 4.727 3.960 0.000 0.000 0.303 999 G C -1.264 173.707 174.900 0.119 0.000 1.412 999 G CA -0.397 44.770 45.100 0.111 0.000 0.979 999 G HN 0.559 nan 8.290 nan 0.000 0.507 1000 I N 1.735 122.352 120.570 0.078 0.000 2.647 1000 I HA 0.478 4.648 4.170 0.000 0.000 0.295 1000 I C -0.771 175.388 176.117 0.069 0.000 1.078 1000 I CA -0.977 60.361 61.300 0.063 0.000 1.048 1000 I CB 2.821 40.830 38.000 0.015 0.000 1.239 1000 I HN 0.465 nan 8.210 nan 0.000 0.421 1001 N N 3.286 122.036 118.700 0.084 0.000 2.732 1001 N HA 0.537 5.277 4.740 0.000 0.000 0.259 1001 N C -1.626 173.964 175.510 0.134 0.000 1.402 1001 N CA -0.541 52.561 53.050 0.086 0.000 0.829 1001 N CB 1.823 40.337 38.487 0.045 0.000 1.495 1001 N HN 0.698 nan 8.380 nan 0.000 0.511 1002 H N -0.849 118.230 119.070 0.015 0.000 3.016 1002 H HA 0.768 5.324 4.556 0.000 0.000 0.362 1002 H C -0.446 174.915 175.328 0.054 0.000 1.233 1002 H CA -0.309 55.762 56.048 0.037 0.000 1.124 1002 H CB 1.275 31.058 29.762 0.036 0.000 1.850 1002 H HN 0.848 nan 8.280 nan 0.000 0.549 1003 G N 0.712 109.531 108.800 0.033 0.000 2.350 1003 G HA2 0.182 4.142 3.960 0.000 0.000 0.276 1003 G HA3 0.182 4.142 3.960 0.000 0.000 0.276 1003 G C -3.415 171.537 174.900 0.086 0.000 1.313 1003 G CA -0.965 44.134 45.100 -0.002 0.000 0.903 1003 G HN 0.531 nan 8.290 nan 0.000 0.490 1004 P HA 0.496 nan 4.420 nan 0.000 0.276 1004 P C -0.047 177.309 177.300 0.093 0.000 1.230 1004 P CA -0.159 63.001 63.100 0.100 0.000 0.776 1004 P CB 1.473 33.220 31.700 0.078 0.000 0.888 1005 V N 1.210 121.201 119.914 0.128 0.000 3.182 1005 V HA 0.639 4.759 4.120 0.000 0.000 0.308 1005 V C -1.237 174.960 176.094 0.171 0.000 1.240 1005 V CA -0.893 61.469 62.300 0.105 0.000 1.063 1005 V CB 2.425 34.257 31.823 0.015 0.000 1.076 1005 V HN 0.180 nan 8.190 nan 0.000 0.446 1006 I N 1.973 122.641 120.570 0.163 0.000 2.418 1006 I HA 0.774 4.944 4.170 0.000 0.000 0.287 1006 I C 0.297 176.523 176.117 0.181 0.000 1.008 1006 I CA -0.428 60.996 61.300 0.206 0.000 1.104 1006 I CB 1.203 39.312 38.000 0.182 0.000 1.264 1006 I HN 1.095 nan 8.210 nan 0.000 0.438 1007 A N 4.362 127.299 122.820 0.196 0.000 2.324 1007 A HA 0.981 5.301 4.320 0.000 0.000 0.330 1007 A C 0.266 177.924 177.584 0.122 0.000 1.165 1007 A CA 0.079 52.136 52.037 0.033 0.000 0.813 1007 A CB 1.542 20.642 19.000 0.167 0.000 1.197 1007 A HN 0.997 nan 8.150 nan 0.000 0.484 1008 G N -0.710 108.095 108.800 0.009 0.000 2.399 1008 G HA2 0.497 4.457 3.960 0.000 0.000 0.256 1008 G HA3 0.497 4.457 3.960 0.000 0.000 0.256 1008 G C -1.698 173.334 174.900 0.221 0.000 1.236 1008 G CA 0.174 45.374 45.100 0.166 0.000 0.914 1008 G HN 1.377 nan 8.290 nan 0.000 0.482 1009 V N 1.227 121.275 119.914 0.223 0.000 2.638 1009 V HA 0.717 4.837 4.120 0.000 0.000 0.306 1009 V C 0.078 176.302 176.094 0.216 0.000 1.052 1009 V CA -0.516 61.948 62.300 0.273 0.000 0.885 1009 V CB 1.262 33.227 31.823 0.236 0.000 0.999 1009 V HN 1.062 nan 8.190 nan 0.000 0.424 1010 I N 1.245 121.923 120.570 0.180 0.000 3.002 1010 I HA 1.085 5.255 4.170 0.000 0.000 0.310 1010 I C 0.363 176.524 176.117 0.072 0.000 1.087 1010 I CA -0.320 60.997 61.300 0.029 0.000 1.017 1010 I CB 2.291 40.144 38.000 -0.245 0.000 1.226 1010 I HN 1.014 nan 8.210 nan 0.000 0.443 1011 G N 2.504 111.328 108.800 0.039 0.000 2.500 1011 G HA2 0.240 4.200 3.960 0.000 0.000 0.209 1011 G HA3 0.240 4.200 3.960 0.000 0.000 0.209 1011 G C -0.161 174.773 174.900 0.056 0.000 1.283 1011 G CA 0.079 45.207 45.100 0.047 0.000 0.960 1011 G HN 1.701 nan 8.290 nan 0.000 0.528 1012 A N -1.139 121.712 122.820 0.051 0.000 2.701 1012 A HA 0.524 4.844 4.320 0.000 0.000 0.241 1012 A C 1.619 179.231 177.584 0.047 0.000 1.231 1012 A CA 1.445 53.511 52.037 0.050 0.000 1.003 1012 A CB 0.111 19.134 19.000 0.038 0.000 1.281 1012 A HN 1.360 nan 8.150 nan 0.000 0.600 1013 Q N 0.921 120.749 119.800 0.046 0.000 2.123 1013 Q HA 0.211 4.551 4.340 0.000 0.000 0.193 1013 Q C 0.513 176.539 176.000 0.045 0.000 0.981 1013 Q CA 0.703 56.530 55.803 0.040 0.000 0.833 1013 Q CB -0.368 28.390 28.738 0.034 0.000 0.914 1013 Q HN 0.400 nan 8.270 nan 0.000 0.484 1014 K N 0.660 121.090 120.400 0.050 0.000 2.318 1014 K HA 0.547 4.867 4.320 0.000 0.000 0.249 1014 K C -2.796 173.844 176.600 0.068 0.000 0.942 1014 K CA -2.340 53.978 56.287 0.051 0.000 0.808 1014 K CB 1.828 34.352 32.500 0.040 0.000 1.189 1014 K HN -0.131 nan 8.250 nan 0.000 0.428 1015 P HA 0.099 nan 4.420 nan 0.000 0.263 1015 P C -1.321 176.035 177.300 0.093 0.000 1.601 1015 P CA -0.065 63.090 63.100 0.091 0.000 1.161 1015 P CB 0.187 31.935 31.700 0.079 0.000 1.730 1016 Q N 1.851 121.713 119.800 0.104 0.000 2.368 1016 Q HA 0.260 4.600 4.340 0.000 0.000 0.263 1016 Q C -0.781 175.292 176.000 0.121 0.000 1.009 1016 Q CA -0.797 55.059 55.803 0.089 0.000 0.818 1016 Q CB 1.404 30.174 28.738 0.053 0.000 1.239 1016 Q HN 0.419 nan 8.270 nan 0.000 0.464 1017 Y N 2.605 122.886 120.300 -0.033 0.000 2.526 1017 Y HA 0.055 4.605 4.550 -0.000 0.000 0.330 1017 Y C -0.187 175.596 175.900 -0.194 0.000 1.156 1017 Y CA 0.788 58.844 58.100 -0.074 0.000 1.419 1017 Y CB 0.576 38.992 38.460 -0.073 0.000 1.250 1017 Y HN 0.594 nan 8.280 nan 0.000 0.540 1018 D N 4.890 124.813 120.400 -0.795 0.000 2.596 1018 D HA 0.415 5.055 4.640 0.000 0.000 0.262 1018 D C -1.383 174.036 176.300 -1.468 0.000 1.210 1018 D CA -0.476 52.885 54.000 -1.065 0.000 0.873 1018 D CB 1.835 41.995 40.800 -1.066 0.000 1.408 1018 D HN 0.582 nan 8.370 nan 0.000 0.441 1019 I N -2.571 117.201 120.570 -1.331 0.000 2.608 1019 I HA 0.700 4.870 4.170 0.000 0.000 0.295 1019 I C -0.973 174.603 176.117 -0.901 0.000 1.049 1019 I CA -0.717 60.028 61.300 -0.926 0.000 1.063 1019 I CB 2.562 40.235 38.000 -0.546 0.000 1.248 1019 I HN 0.159 nan 8.210 nan 0.000 0.424 1020 W N 3.135 124.346 121.300 -0.149 0.000 2.962 1020 W HA 0.764 5.424 4.660 0.000 0.000 0.341 1020 W C 0.056 176.544 176.519 -0.053 0.000 1.155 1020 W CA -0.761 56.529 57.345 -0.092 0.000 1.165 1020 W CB 2.293 31.691 29.460 -0.104 0.000 1.435 1020 W HN 1.054 nan 8.180 nan 0.000 0.546 1021 G N 0.542 109.466 108.800 0.207 0.000 2.326 1021 G HA2 -0.192 3.768 3.960 0.000 0.000 0.413 1021 G HA3 -0.192 3.768 3.960 0.000 0.000 0.413 1021 G C 0.133 175.077 174.900 0.074 0.000 1.444 1021 G CA -0.311 44.860 45.100 0.118 0.000 1.002 1021 G HN 0.585 nan 8.290 nan 0.000 0.649 1022 N N -0.660 118.070 118.700 0.050 0.000 2.149 1022 N HA -0.167 4.573 4.740 0.000 0.000 0.188 1022 N C 2.022 177.544 175.510 0.019 0.000 1.019 1022 N CA 2.350 55.416 53.050 0.027 0.000 0.857 1022 N CB -0.061 38.435 38.487 0.016 0.000 0.997 1022 N HN 0.542 nan 8.380 nan 0.000 0.426 1023 T N 0.784 115.350 114.554 0.020 0.000 2.720 1023 T HA -0.091 4.259 4.350 0.000 0.000 0.268 1023 T C 2.032 176.755 174.700 0.038 0.000 1.037 1023 T CA 1.442 63.549 62.100 0.012 0.000 1.144 1023 T CB -0.251 68.623 68.868 0.010 0.000 0.864 1023 T HN 0.101 nan 8.240 nan 0.000 0.444 1024 V N 2.490 122.435 119.914 0.051 0.000 2.427 1024 V HA -0.163 3.957 4.120 0.000 0.000 0.248 1024 V C 2.367 178.518 176.094 0.095 0.000 1.051 1024 V CA 1.404 63.764 62.300 0.100 0.000 1.048 1024 V CB -0.662 31.192 31.823 0.053 0.000 0.666 1024 V HN 0.444 nan 8.190 nan 0.000 0.456 1025 N N 0.587 119.305 118.700 0.030 0.000 2.084 1025 N HA -0.119 4.621 4.740 0.000 0.000 0.190 1025 N C 1.826 177.303 175.510 -0.054 0.000 1.030 1025 N CA 1.458 54.491 53.050 -0.029 0.000 0.849 1025 N CB -0.641 37.837 38.487 -0.015 0.000 1.012 1025 N HN 0.386 nan 8.380 nan 0.000 0.423 1026 V N 1.703 121.605 119.914 -0.019 0.000 2.407 1026 V HA -0.161 3.959 4.120 0.000 0.000 0.248 1026 V C 2.465 178.554 176.094 -0.009 0.000 1.055 1026 V CA 1.644 63.931 62.300 -0.023 0.000 1.049 1026 V CB -1.050 30.764 31.823 -0.016 0.000 0.662 1026 V HN 0.286 nan 8.190 nan 0.000 0.455 1027 A N -0.474 122.375 122.820 0.049 0.000 1.908 1027 A HA -0.272 4.048 4.320 0.000 0.000 0.218 1027 A C 2.571 180.203 177.584 0.080 0.000 1.181 1027 A CA 2.396 54.517 52.037 0.140 0.000 0.627 1027 A CB -0.828 18.340 19.000 0.282 0.000 0.818 1027 A HN 0.489 nan 8.150 nan 0.000 0.445 1028 S N -1.050 114.523 115.700 -0.212 0.000 2.383 1028 S HA -0.154 4.316 4.470 0.000 0.000 0.227 1028 S C 2.195 176.607 174.600 -0.312 0.000 1.026 1028 S CA 1.103 58.878 58.200 -0.708 0.000 0.981 1028 S CB -0.345 62.253 63.200 -1.004 0.000 0.818 1028 S HN 0.527 nan 8.310 nan 0.000 0.472 1029 R N 0.535 120.930 120.500 -0.175 0.000 2.115 1029 R HA 0.078 4.418 4.340 0.000 0.000 0.230 1029 R C 2.100 178.367 176.300 -0.056 0.000 1.111 1029 R CA 0.867 56.906 56.100 -0.102 0.000 0.976 1029 R CB -0.732 29.524 30.300 -0.073 0.000 0.870 1029 R HN 0.455 nan 8.270 nan 0.000 0.445 1030 M N 0.644 120.225 119.600 -0.031 0.000 2.279 1030 M HA -0.143 4.337 4.480 0.000 0.000 0.264 1030 M C 1.551 177.873 176.300 0.036 0.000 1.062 1030 M CA 1.351 56.656 55.300 0.008 0.000 1.099 1030 M CB -0.873 31.746 32.600 0.032 0.000 1.394 1030 M HN 0.040 nan 8.290 nan 0.000 0.426 1031 D N -0.036 120.376 120.400 0.020 0.000 2.202 1031 D HA -0.068 4.572 4.640 0.000 0.000 0.214 1031 D C 1.909 178.219 176.300 0.018 0.000 0.967 1031 D CA 1.759 55.785 54.000 0.043 0.000 0.871 1031 D CB -0.030 40.811 40.800 0.069 0.000 1.020 1031 D HN 0.310 nan 8.370 nan 0.000 0.474 1032 S N -1.084 114.596 115.700 -0.033 0.000 2.442 1032 S HA -0.143 4.327 4.470 0.000 0.000 0.236 1032 S C 1.715 176.315 174.600 0.000 0.000 1.007 1032 S CA 1.609 59.793 58.200 -0.026 0.000 0.965 1032 S CB -0.981 62.181 63.200 -0.064 0.000 0.773 1032 S HN 0.408 nan 8.310 nan 0.000 0.504 1033 T N -2.244 112.315 114.554 0.009 0.000 3.182 1033 T HA 0.553 4.903 4.350 0.000 0.000 0.277 1033 T C 0.810 175.552 174.700 0.071 0.000 1.013 1033 T CA -0.057 62.057 62.100 0.025 0.000 0.900 1033 T CB 0.279 69.148 68.868 0.002 0.000 1.098 1033 T HN 0.390 nan 8.240 nan 0.000 0.543 1034 G N 0.952 109.807 108.800 0.093 0.000 2.508 1034 G HA2 0.584 4.544 3.960 0.000 0.000 0.278 1034 G HA3 0.584 4.544 3.960 0.000 0.000 0.278 1034 G C -0.973 174.015 174.900 0.148 0.000 1.389 1034 G CA -0.545 44.659 45.100 0.173 0.000 1.050 1034 G HN 0.373 nan 8.290 nan 0.000 0.522 1035 V N -0.175 119.811 119.914 0.120 0.000 2.823 1035 V HA 0.343 4.463 4.120 0.000 0.000 0.312 1035 V C 0.178 176.247 176.094 -0.042 0.000 1.072 1035 V CA -0.760 61.535 62.300 -0.007 0.000 0.937 1035 V CB 1.914 33.631 31.823 -0.176 0.000 1.013 1035 V HN 0.584 nan 8.190 nan 0.000 0.430 1036 L N 3.275 124.479 121.223 -0.032 0.000 2.499 1036 L HA 0.155 4.495 4.340 0.000 0.000 0.273 1036 L C 0.935 177.770 176.870 -0.059 0.000 1.195 1036 L CA 0.683 55.511 54.840 -0.020 0.000 0.882 1036 L CB -0.087 41.973 42.059 0.002 0.000 1.133 1036 L HN 0.825 nan 8.230 nan 0.000 0.483 1037 D N 0.686 121.057 120.400 -0.047 0.000 3.077 1037 D HA -0.142 4.498 4.640 0.000 0.000 0.212 1037 D C -0.181 176.057 176.300 -0.105 0.000 1.125 1037 D CA 1.224 55.186 54.000 -0.064 0.000 0.970 1037 D CB -0.216 40.555 40.800 -0.048 0.000 1.110 1037 D HN 0.419 nan 8.370 nan 0.000 0.419 1038 K N 0.088 120.413 120.400 -0.125 0.000 2.385 1038 K HA 0.606 4.926 4.320 0.000 0.000 0.248 1038 K C 0.278 176.862 176.600 -0.027 0.000 0.955 1038 K CA -0.664 55.535 56.287 -0.146 0.000 0.816 1038 K CB 1.953 34.198 32.500 -0.425 0.000 1.250 1038 K HN 0.006 nan 8.250 nan 0.000 0.434 1039 I N 2.158 122.751 120.570 0.039 0.000 2.359 1039 I HA 0.162 4.332 4.170 0.000 0.000 0.284 1039 I C 0.153 176.407 176.117 0.227 0.000 1.018 1039 I CA -0.550 60.784 61.300 0.057 0.000 1.173 1039 I CB 1.387 39.351 38.000 -0.061 0.000 1.326 1039 I HN 0.343 nan 8.210 nan 0.000 0.462 1040 Q N 6.682 126.624 119.800 0.238 0.000 2.274 1040 Q HA 0.545 4.885 4.340 0.000 0.000 0.256 1040 Q C -1.014 175.026 176.000 0.067 0.000 0.927 1040 Q CA -0.555 55.356 55.803 0.180 0.000 0.939 1040 Q CB 1.663 30.489 28.738 0.146 0.000 1.201 1040 Q HN 0.618 nan 8.270 nan 0.000 0.426 1041 V N 0.342 120.279 119.914 0.038 0.000 3.001 1041 V HA 0.671 4.791 4.120 0.000 0.000 0.314 1041 V C 0.074 176.203 176.094 0.059 0.000 1.099 1041 V CA -0.778 61.548 62.300 0.043 0.000 0.989 1041 V CB 1.338 33.181 31.823 0.033 0.000 1.040 1041 V HN 0.892 nan 8.190 nan 0.000 0.434 1042 T N -1.491 113.096 114.554 0.054 0.000 2.788 1042 T HA 0.279 4.629 4.350 0.000 0.000 0.287 1042 T C 0.953 175.718 174.700 0.108 0.000 1.007 1042 T CA 0.736 62.875 62.100 0.065 0.000 1.005 1042 T CB 1.123 70.002 68.868 0.020 0.000 1.012 1042 T HN 1.034 nan 8.240 nan 0.000 0.530 1043 E N 0.477 120.762 120.200 0.141 0.000 2.058 1043 E HA -0.238 4.112 4.350 0.000 0.000 0.194 1043 E C 1.856 178.439 176.600 -0.029 0.000 0.997 1043 E CA 1.705 58.173 56.400 0.113 0.000 0.801 1043 E CB -0.193 29.605 29.700 0.162 0.000 0.746 1043 E HN 0.786 nan 8.360 nan 0.000 0.450 1044 E N -0.216 119.986 120.200 0.003 0.000 2.085 1044 E HA -0.173 4.177 4.350 0.000 0.000 0.194 1044 E C 2.120 178.787 176.600 0.112 0.000 0.994 1044 E CA 1.956 58.370 56.400 0.024 0.000 0.801 1044 E CB -0.417 29.265 29.700 -0.030 0.000 0.743 1044 E HN 0.266 nan 8.360 nan 0.000 0.453 1045 T N 0.066 114.693 114.554 0.121 0.000 2.777 1045 T HA -0.156 4.194 4.350 0.000 0.000 0.266 1045 T C 2.047 176.693 174.700 -0.090 0.000 1.040 1045 T CA 1.434 63.592 62.100 0.097 0.000 1.141 1045 T CB -0.430 68.512 68.868 0.124 0.000 0.868 1045 T HN 0.351 nan 8.240 nan 0.000 0.444 1046 S N 1.951 117.566 115.700 -0.142 0.000 2.399 1046 S HA -0.034 4.436 4.470 0.000 0.000 0.231 1046 S C 2.072 176.519 174.600 -0.255 0.000 1.022 1046 S CA 0.780 58.824 58.200 -0.260 0.000 0.983 1046 S CB -0.857 61.987 63.200 -0.593 0.000 0.803 1046 S HN 0.428 nan 8.310 nan 0.000 0.480 1047 L N 0.197 121.282 121.223 -0.231 0.000 1.994 1047 L HA -0.035 4.305 4.340 0.000 0.000 0.208 1047 L C 2.591 179.345 176.870 -0.193 0.000 1.071 1047 L CA 1.280 56.005 54.840 -0.191 0.000 0.745 1047 L CB -0.651 41.318 42.059 -0.150 0.000 0.892 1047 L HN 0.265 nan 8.230 nan 0.000 0.431 1048 I N -0.242 120.170 120.570 -0.262 0.000 2.264 1048 I HA -0.294 3.876 4.170 0.000 0.000 0.248 1048 I C 2.366 178.349 176.117 -0.223 0.000 1.111 1048 I CA 1.429 62.505 61.300 -0.373 0.000 1.382 1048 I CB -0.339 37.265 38.000 -0.659 0.000 1.060 1048 I HN 0.142 nan 8.210 nan 0.000 0.418 1049 L N -0.712 120.403 121.223 -0.179 0.000 2.201 1049 L HA -0.230 4.110 4.340 0.000 0.000 0.212 1049 L C 2.485 179.394 176.870 0.065 0.000 1.105 1049 L CA 1.103 55.895 54.840 -0.080 0.000 0.775 1049 L CB -0.449 41.517 42.059 -0.155 0.000 0.913 1049 L HN 0.303 nan 8.230 nan 0.000 0.440 1050 Q N -0.432 119.358 119.800 -0.018 0.000 2.123 1050 Q HA -0.169 4.171 4.340 0.000 0.000 0.199 1050 Q C 2.141 178.145 176.000 0.007 0.000 0.966 1050 Q CA 1.966 57.770 55.803 0.002 0.000 0.845 1050 Q CB 0.094 28.800 28.738 -0.053 0.000 0.907 1050 Q HN 0.557 nan 8.270 nan 0.000 0.439 1051 T N -2.338 112.205 114.554 -0.018 0.000 3.113 1051 T HA 0.016 4.366 4.350 0.000 0.000 0.263 1051 T C 1.320 176.035 174.700 0.024 0.000 1.143 1051 T CA 0.469 62.565 62.100 -0.007 0.000 1.090 1051 T CB 0.011 68.864 68.868 -0.026 0.000 0.922 1051 T HN 0.210 nan 8.240 nan 0.000 0.521 1052 L N -0.131 121.130 121.223 0.063 0.000 2.616 1052 L HA 0.476 4.816 4.340 0.000 0.000 0.229 1052 L C 2.038 178.936 176.870 0.047 0.000 1.110 1052 L CA 0.370 55.270 54.840 0.101 0.000 0.884 1052 L CB 0.029 42.209 42.059 0.202 0.000 1.115 1052 L HN 0.554 nan 8.230 nan 0.000 0.481 1053 G N -1.253 107.559 108.800 0.020 0.000 2.211 1053 G HA2 -0.255 3.705 3.960 0.000 0.000 0.201 1053 G HA3 -0.255 3.705 3.960 0.000 0.000 0.201 1053 G C -0.055 174.759 174.900 -0.143 0.000 0.997 1053 G CA -0.620 44.425 45.100 -0.092 0.000 0.652 1053 G HN 0.167 nan 8.290 nan 0.000 0.500 1054 Y N 1.179 121.476 120.300 -0.006 0.000 2.304 1054 Y HA 0.593 5.143 4.550 -0.000 0.000 0.327 1054 Y C 1.028 176.931 175.900 0.006 0.000 1.209 1054 Y CA 0.693 58.801 58.100 0.012 0.000 1.299 1054 Y CB 1.581 40.056 38.460 0.025 0.000 1.249 1054 Y HN 0.065 nan 8.280 nan 0.000 0.519 1055 T N 2.588 117.246 114.554 0.173 0.000 2.855 1055 T HA 0.638 4.988 4.350 0.000 0.000 0.281 1055 T C -0.927 173.859 174.700 0.142 0.000 1.007 1055 T CA -0.433 61.735 62.100 0.113 0.000 1.009 1055 T CB 0.092 69.005 68.868 0.076 0.000 0.983 1055 T HN 0.740 nan 8.240 nan 0.000 0.455 1056 C N 2.679 122.048 119.300 0.116 0.000 2.779 1056 C HA 0.824 5.284 4.460 0.000 0.000 0.314 1056 C C 0.078 175.209 174.990 0.236 0.000 1.231 1056 C CA -0.665 58.455 59.018 0.170 0.000 1.652 1056 C CB 1.857 29.656 27.740 0.099 0.000 2.198 1056 C HN 0.953 nan 8.230 nan 0.000 0.483 1057 T N 0.825 115.558 114.554 0.298 0.000 2.812 1057 T HA 0.263 4.613 4.350 0.000 0.000 0.282 1057 T C -0.382 174.432 174.700 0.191 0.000 0.990 1057 T CA -0.194 62.057 62.100 0.252 0.000 0.960 1057 T CB 0.965 69.971 68.868 0.230 0.000 0.948 1057 T HN 0.834 nan 8.240 nan 0.000 0.438 1058 C N 4.890 124.216 119.300 0.043 0.000 2.627 1058 C HA 0.209 4.669 4.460 0.000 0.000 0.404 1058 C C 2.133 176.942 174.990 -0.301 0.000 1.340 1058 C CA -0.331 58.437 59.018 -0.416 0.000 1.758 1058 C CB -0.680 26.849 27.740 -0.352 0.000 2.501 1058 C HN 0.926 nan 8.230 nan 0.000 0.588 1059 R N 3.293 123.503 120.500 -0.484 0.000 2.193 1059 R HA 0.219 4.559 4.340 0.000 0.000 0.213 1059 R C 0.995 177.148 176.300 -0.244 0.000 1.055 1059 R CA 1.357 57.239 56.100 -0.363 0.000 0.995 1059 R CB -0.314 29.527 30.300 -0.764 0.000 0.893 1059 R HN 1.168 nan 8.270 nan 0.000 0.459 1060 G N 0.370 108.981 108.800 -0.316 0.000 2.483 1060 G HA2 -0.150 3.810 3.960 0.000 0.000 0.521 1060 G HA3 -0.150 3.810 3.960 0.000 0.000 0.521 1060 G C -1.192 173.591 174.900 -0.195 0.000 1.278 1060 G CA -0.398 44.577 45.100 -0.209 0.000 0.965 1060 G HN 0.093 nan 8.290 nan 0.000 0.504 1061 I N 1.387 121.882 120.570 -0.124 0.000 2.312 1061 I HA 0.511 4.681 4.170 0.000 0.000 0.291 1061 I C 0.853 176.925 176.117 -0.075 0.000 1.031 1061 I CA -0.429 60.815 61.300 -0.095 0.000 1.293 1061 I CB 0.923 38.885 38.000 -0.064 0.000 1.403 1061 I HN 0.623 nan 8.210 nan 0.000 0.484 1062 I N 2.427 122.951 120.570 -0.076 0.000 2.509 1062 I HA 0.512 4.682 4.170 0.000 0.000 0.293 1062 I C -0.082 176.009 176.117 -0.043 0.000 1.020 1062 I CA -0.829 60.438 61.300 -0.056 0.000 1.088 1062 I CB 1.702 39.667 38.000 -0.059 0.000 1.267 1062 I HN 0.435 nan 8.210 nan 0.000 0.430 1063 N N 5.267 123.948 118.700 -0.032 0.000 2.399 1063 N HA 0.150 4.890 4.740 0.000 0.000 0.259 1063 N C -1.031 174.464 175.510 -0.026 0.000 1.160 1063 N CA -0.084 52.951 53.050 -0.026 0.000 0.946 1063 N CB 1.043 39.519 38.487 -0.019 0.000 1.156 1063 N HN 0.514 nan 8.380 nan 0.000 0.489 1064 V N 4.529 124.426 119.914 -0.028 0.000 2.406 1064 V HA 0.103 4.223 4.120 0.000 0.000 0.272 1064 V C 0.804 176.882 176.094 -0.025 0.000 1.043 1064 V CA -0.799 61.483 62.300 -0.029 0.000 0.915 1064 V CB 1.085 32.887 31.823 -0.034 0.000 0.988 1064 V HN 0.554 nan 8.190 nan 0.000 0.466 1065 K N 3.848 124.233 120.400 -0.025 0.000 2.473 1065 K HA 0.183 4.503 4.320 0.000 0.000 0.277 1065 K C 1.269 177.855 176.600 -0.022 0.000 1.052 1065 K CA 1.214 57.488 56.287 -0.022 0.000 1.114 1065 K CB -0.255 32.232 32.500 -0.022 0.000 0.869 1065 K HN 1.071 nan 8.250 nan 0.000 0.481 1066 G N 4.033 112.822 108.800 -0.018 0.000 2.299 1066 G HA2 -0.252 3.708 3.960 0.000 0.000 0.237 1066 G HA3 -0.252 3.708 3.960 0.000 0.000 0.237 1066 G C 0.898 175.790 174.900 -0.015 0.000 1.027 1066 G CA 0.289 45.380 45.100 -0.016 0.000 0.619 1066 G HN 0.618 nan 8.290 nan 0.000 0.513 1067 K N 0.522 120.911 120.400 -0.018 0.000 2.306 1067 K HA 0.462 4.782 4.320 0.000 0.000 0.200 1067 K C 1.587 178.177 176.600 -0.016 0.000 1.083 1067 K CA 1.571 57.847 56.287 -0.017 0.000 0.959 1067 K CB 0.424 32.911 32.500 -0.021 0.000 0.994 1067 K HN 1.634 nan 8.250 nan 0.000 0.492 1068 G N 1.784 110.573 108.800 -0.018 0.000 2.445 1068 G HA2 -0.205 3.755 3.960 0.000 0.000 0.212 1068 G HA3 -0.205 3.755 3.960 0.000 0.000 0.212 1068 G C -1.484 173.403 174.900 -0.022 0.000 1.217 1068 G CA -0.433 44.657 45.100 -0.017 0.000 1.002 1068 G HN 0.152 nan 8.290 nan 0.000 0.574 1069 D N 1.590 121.977 120.400 -0.021 0.000 2.342 1069 D HA 0.499 5.139 4.640 0.000 0.000 0.260 1069 D C 0.411 176.694 176.300 -0.028 0.000 1.278 1069 D CA 0.560 54.545 54.000 -0.026 0.000 0.910 1069 D CB 0.378 41.164 40.800 -0.023 0.000 1.079 1069 D HN 0.506 nan 8.370 nan 0.000 0.496 1070 L N 2.494 123.694 121.223 -0.038 0.000 2.341 1070 L HA 0.364 4.704 4.340 0.000 0.000 0.278 1070 L C 0.431 177.263 176.870 -0.063 0.000 1.005 1070 L CA -0.977 53.840 54.840 -0.039 0.000 0.818 1070 L CB 1.862 43.898 42.059 -0.038 0.000 1.259 1070 L HN 0.126 nan 8.230 nan 0.000 0.418 1071 K N 2.592 122.960 120.400 -0.053 0.000 2.276 1071 K HA 0.382 4.702 4.320 0.000 0.000 0.285 1071 K C -0.253 176.276 176.600 -0.118 0.000 1.062 1071 K CA -0.260 55.963 56.287 -0.107 0.000 0.918 1071 K CB 0.966 33.430 32.500 -0.059 0.000 1.055 1071 K HN 0.724 nan 8.250 nan 0.000 0.477 1072 T N 0.355 114.742 114.554 -0.279 0.000 2.926 1072 T HA 0.505 4.855 4.350 0.000 0.000 0.289 1072 T C -0.914 173.439 174.700 -0.578 0.000 1.054 1072 T CA -0.686 61.260 62.100 -0.256 0.000 1.015 1072 T CB 0.783 69.499 68.868 -0.255 0.000 1.167 1072 T HN 0.426 nan 8.240 nan 0.000 0.526 1073 Y N -1.195 118.931 120.300 -0.291 0.000 2.581 1073 Y HA 0.652 5.202 4.550 -0.000 0.000 0.345 1073 Y C -0.927 174.780 175.900 -0.321 0.000 1.036 1073 Y CA -1.600 56.335 58.100 -0.275 0.000 1.042 1073 Y CB 2.096 40.495 38.460 -0.101 0.000 1.289 1073 Y HN 0.697 nan 8.280 nan 0.000 0.471 1074 F N 1.197 121.245 119.950 0.163 0.000 2.467 1074 F HA 0.533 5.060 4.527 0.000 0.000 0.336 1074 F C -0.365 175.502 175.800 0.113 0.000 1.123 1074 F CA -1.294 56.763 58.000 0.096 0.000 0.964 1074 F CB 1.406 40.441 39.000 0.058 0.000 1.136 1074 F HN 0.020 nan 8.300 nan 0.000 0.447 1075 V N 3.964 124.049 119.914 0.285 0.000 2.572 1075 V HA -0.000 4.120 4.120 0.000 0.000 0.291 1075 V C 0.251 176.488 176.094 0.238 0.000 1.039 1075 V CA -0.558 61.872 62.300 0.217 0.000 1.055 1075 V CB 0.094 32.004 31.823 0.146 0.000 0.969 1075 V HN 0.631 nan 8.190 nan 0.000 0.482 1076 N N 3.108 121.950 118.700 0.235 0.000 2.530 1076 N HA 0.287 5.027 4.740 0.000 0.000 0.273 1076 N C 0.152 175.801 175.510 0.232 0.000 1.173 1076 N CA -0.024 53.145 53.050 0.198 0.000 0.967 1076 N CB 1.380 39.958 38.487 0.152 0.000 1.109 1076 N HN 0.684 nan 8.380 nan 0.000 0.453 1077 T N 0.000 114.668 114.554 0.190 0.000 3.816 1077 T HA 0.000 4.350 4.350 0.000 0.000 0.228 1077 T CA 0.000 62.209 62.100 0.183 0.000 1.349 1077 T CB 0.000 68.999 68.868 0.218 0.000 0.612 1077 T HN 0.000 nan 8.240 nan 0.000 0.658