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 1vsy_1_H DATA FIRST_RESID 1001 DATA SEQUENCE ASIMAVTFKD GVILGADSRT TTGAYIANRV TDKLTRVHDK IWCCRSGSAA DATA SEQUENCE DTQAIADIVQ YHLELYTSQY GTPSTETAAS VFKELCYENK DNLTAGIIVA DATA SEQUENCE GYDDKNKGEV YTIPLGGSVH KLPYAIAGSG STFIYGYCDK NFRENMSKEE DATA SEQUENCE TVDFIKHSLS QAIKWDGSSG GVIRMVVLTA AGVERLIFYP DEYEQL 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 1001 A HA 0.000 nan 4.320 nan 0.000 0.244 1001 A C 0.000 177.601 177.584 0.029 0.000 1.274 1001 A CA 0.000 52.054 52.037 0.029 0.000 0.836 1001 A CB 0.000 19.014 19.000 0.024 0.000 0.831 1002 S N 0.171 115.881 115.700 0.017 0.000 2.465 1002 S HA 0.505 4.975 4.470 -0.000 0.000 0.186 1002 S C -1.119 173.474 174.600 -0.010 0.000 0.839 1002 S CA 0.165 58.373 58.200 0.012 0.000 1.037 1002 S CB -0.430 62.785 63.200 0.026 0.000 1.407 1002 S HN 1.549 nan 8.310 nan 0.000 0.396 1003 I N 1.622 122.185 120.570 -0.012 0.000 2.934 1003 I HA 0.882 5.052 4.170 -0.000 0.000 0.306 1003 I C -0.772 175.330 176.117 -0.024 0.000 1.110 1003 I CA -1.266 60.023 61.300 -0.019 0.000 1.019 1003 I CB 2.276 40.272 38.000 -0.007 0.000 1.227 1003 I HN 0.599 nan 8.210 nan 0.000 0.434 1004 M N 3.341 122.929 119.600 -0.019 0.000 2.773 1004 M HA 0.934 5.414 4.480 -0.000 0.000 0.270 1004 M C -1.997 174.316 176.300 0.021 0.000 1.238 1004 M CA -0.624 54.675 55.300 -0.002 0.000 0.832 1004 M CB 2.432 35.034 32.600 0.004 0.000 1.672 1004 M HN 0.858 nan 8.290 nan 0.000 0.480 1005 A N 1.285 124.136 122.820 0.052 0.000 2.488 1005 A HA 0.811 5.131 4.320 -0.000 0.000 0.298 1005 A C -1.625 176.031 177.584 0.120 0.000 1.044 1005 A CA -0.694 51.385 52.037 0.070 0.000 0.693 1005 A CB 2.012 21.045 19.000 0.054 0.000 1.272 1005 A HN 0.768 nan 8.150 nan 0.000 0.402 1006 V N 1.574 121.574 119.914 0.142 0.000 2.656 1006 V HA 0.740 4.860 4.120 -0.000 0.000 0.307 1006 V C 0.423 176.656 176.094 0.232 0.000 1.051 1006 V CA -0.216 62.202 62.300 0.197 0.000 0.893 1006 V CB 2.062 34.026 31.823 0.234 0.000 0.999 1006 V HN 1.162 nan 8.190 nan 0.000 0.426 1007 T N 1.354 116.086 114.554 0.296 0.000 2.928 1007 T HA 0.887 5.237 4.350 -0.000 0.000 0.284 1007 T C -0.609 174.387 174.700 0.494 0.000 1.008 1007 T CA -0.382 61.939 62.100 0.367 0.000 1.057 1007 T CB 1.796 70.806 68.868 0.237 0.000 1.018 1007 T HN 0.863 nan 8.240 nan 0.000 0.493 1008 F N -0.957 119.036 119.950 0.071 0.000 3.129 1008 F HA 0.633 5.160 4.527 -0.000 0.000 0.326 1008 F C 1.105 176.919 175.800 0.024 0.000 1.202 1008 F CA -1.851 56.163 58.000 0.023 0.000 0.929 1008 F CB 0.821 39.815 39.000 -0.010 0.000 1.473 1008 F HN 0.659 nan 8.300 nan 0.000 0.512 1009 K N -0.126 120.214 120.400 -0.100 0.000 2.063 1009 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 1009 K C 0.641 177.013 176.600 -0.379 0.000 1.048 1009 K CA 2.563 58.745 56.287 -0.176 0.000 0.928 1009 K CB -0.371 32.096 32.500 -0.055 0.000 0.713 1009 K HN 0.641 nan 8.250 nan 0.000 0.442 1010 D N -1.356 118.519 120.400 -0.874 0.000 2.367 1010 D HA 0.152 4.792 4.640 -0.000 0.000 0.207 1010 D C 0.878 176.713 176.300 -0.775 0.000 1.034 1010 D CA 0.886 54.451 54.000 -0.725 0.000 0.861 1010 D CB 1.357 41.823 40.800 -0.557 0.000 0.943 1010 D HN 0.486 nan 8.370 nan 0.000 0.515 1011 G N -0.452 107.739 108.800 -1.015 0.000 2.520 1011 G HA2 0.228 4.188 3.960 -0.000 0.000 0.067 1011 G HA3 0.228 4.188 3.960 -0.000 0.000 0.067 1011 G C -1.610 173.316 174.900 0.043 0.000 0.977 1011 G CA 0.151 45.045 45.100 -0.344 0.000 1.152 1011 G HN 0.130 nan 8.290 nan 0.000 0.479 1012 V N 0.645 120.744 119.914 0.308 0.000 3.012 1012 V HA 0.769 4.889 4.120 -0.000 0.000 0.307 1012 V C -1.439 174.836 176.094 0.302 0.000 1.166 1012 V CA -0.790 61.734 62.300 0.374 0.000 0.974 1012 V CB 1.899 33.862 31.823 0.233 0.000 1.040 1012 V HN 0.687 nan 8.190 nan 0.000 0.428 1013 I N 5.800 126.471 120.570 0.168 0.000 2.533 1013 I HA 0.465 4.635 4.170 -0.000 0.000 0.290 1013 I C -1.295 174.828 176.117 0.010 0.000 1.056 1013 I CA -0.700 60.616 61.300 0.026 0.000 1.057 1013 I CB 1.995 39.940 38.000 -0.092 0.000 1.240 1013 I HN 0.386 nan 8.210 nan 0.000 0.423 1014 L N 5.019 126.222 121.223 -0.033 0.000 2.322 1014 L HA 0.833 5.173 4.340 -0.000 0.000 0.279 1014 L C 0.391 177.234 176.870 -0.045 0.000 1.036 1014 L CA -0.031 54.796 54.840 -0.022 0.000 0.807 1014 L CB 1.766 43.814 42.059 -0.018 0.000 1.226 1014 L HN 0.673 nan 8.230 nan 0.000 0.433 1015 G N 0.802 109.583 108.800 -0.032 0.000 2.667 1015 G HA2 0.879 4.839 3.960 -0.000 0.000 0.298 1015 G HA3 0.879 4.839 3.960 -0.000 0.000 0.298 1015 G C -1.889 172.983 174.900 -0.046 0.000 1.377 1015 G CA -0.135 44.932 45.100 -0.055 0.000 0.964 1015 G HN 0.848 nan 8.290 nan 0.000 0.493 1016 A N 0.925 123.710 122.820 -0.058 0.000 2.601 1016 A HA 0.762 5.082 4.320 -0.000 0.000 0.291 1016 A C -0.574 176.966 177.584 -0.073 0.000 1.075 1016 A CA -0.407 51.602 52.037 -0.047 0.000 0.671 1016 A CB 1.275 20.269 19.000 -0.011 0.000 1.277 1016 A HN 0.907 nan 8.150 nan 0.000 0.417 1017 D N -0.518 119.845 120.400 -0.063 0.000 2.453 1017 D HA 0.437 5.077 4.640 -0.000 0.000 0.282 1017 D C 0.528 176.811 176.300 -0.028 0.000 1.222 1017 D CA 0.421 54.377 54.000 -0.072 0.000 1.079 1017 D CB 1.052 41.816 40.800 -0.059 0.000 1.128 1017 D HN 0.976 nan 8.370 nan 0.000 0.568 1018 S N -2.057 113.636 115.700 -0.013 0.000 3.025 1018 S HA 0.158 4.628 4.470 -0.000 0.000 0.251 1018 S C 0.041 174.649 174.600 0.013 0.000 0.954 1018 S CA -0.839 57.366 58.200 0.009 0.000 1.092 1018 S CB -0.139 63.071 63.200 0.017 0.000 1.079 1018 S HN 0.534 nan 8.310 nan 0.000 0.543 1019 R N 2.467 122.974 120.500 0.011 0.000 2.310 1019 R HA 0.406 4.746 4.340 -0.000 0.000 0.316 1019 R C -0.753 175.554 176.300 0.012 0.000 1.004 1019 R CA -0.031 56.073 56.100 0.007 0.000 0.900 1019 R CB 0.643 30.947 30.300 0.008 0.000 1.152 1019 R HN 0.393 nan 8.270 nan 0.000 0.513 1020 T N 0.843 115.404 114.554 0.011 0.000 2.744 1020 T HA 0.277 4.627 4.350 -0.000 0.000 0.291 1020 T C 0.258 174.968 174.700 0.017 0.000 0.957 1020 T CA -0.635 61.479 62.100 0.022 0.000 1.002 1020 T CB 1.423 70.310 68.868 0.033 0.000 0.919 1020 T HN 0.525 nan 8.240 nan 0.000 0.468 1021 T N 0.029 114.600 114.554 0.028 0.000 2.823 1021 T HA 0.619 4.969 4.350 -0.000 0.000 0.279 1021 T C 0.023 174.763 174.700 0.066 0.000 0.998 1021 T CA -0.777 61.346 62.100 0.037 0.000 0.994 1021 T CB 1.316 70.204 68.868 0.034 0.000 0.960 1021 T HN 0.824 nan 8.240 nan 0.000 0.448 1022 T N 0.878 115.493 114.554 0.102 0.000 2.821 1022 T HA 0.664 5.014 4.350 -0.000 0.000 0.307 1022 T C 1.065 175.835 174.700 0.117 0.000 1.034 1022 T CA 0.146 62.307 62.100 0.102 0.000 0.953 1022 T CB 0.272 69.203 68.868 0.106 0.000 0.968 1022 T HN 1.827 nan 8.240 nan 0.000 0.462 1023 G N 3.191 112.042 108.800 0.087 0.000 2.527 1023 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.262 1023 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.262 1023 G C 0.865 175.819 174.900 0.090 0.000 1.153 1023 G CA 0.018 45.169 45.100 0.084 0.000 0.954 1023 G HN 1.657 nan 8.290 nan 0.000 0.552 1024 A N -0.976 121.908 122.820 0.107 0.000 2.267 1024 A HA 0.601 4.921 4.320 -0.000 0.000 0.213 1024 A C 0.644 178.305 177.584 0.129 0.000 1.192 1024 A CA 1.249 53.345 52.037 0.098 0.000 0.851 1024 A CB 0.035 19.087 19.000 0.087 0.000 0.881 1024 A HN 1.491 nan 8.150 nan 0.000 0.494 1025 Y N 0.455 120.770 120.300 0.025 0.000 2.320 1025 Y HA 0.537 5.087 4.550 0.000 0.000 0.334 1025 Y C -0.148 175.768 175.900 0.027 0.000 1.055 1025 Y CA -1.176 56.938 58.100 0.024 0.000 1.143 1025 Y CB 0.589 39.061 38.460 0.021 0.000 1.193 1025 Y HN 0.119 nan 8.280 nan 0.000 0.477 1026 I N 7.692 127.907 120.570 -0.591 0.000 2.278 1026 I HA 0.137 4.307 4.170 -0.000 0.000 0.296 1026 I C 1.009 176.739 176.117 -0.645 0.000 1.121 1026 I CA 0.121 61.157 61.300 -0.439 0.000 1.267 1026 I CB 0.616 38.433 38.000 -0.305 0.000 1.447 1026 I HN 0.911 nan 8.210 nan 0.000 0.509 1027 A N 5.364 128.053 122.820 -0.218 0.000 1.929 1027 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 1027 A C 0.936 178.524 177.584 0.007 0.000 1.176 1027 A CA 1.207 53.272 52.037 0.046 0.000 0.628 1027 A CB -0.198 18.914 19.000 0.187 0.000 0.816 1027 A HN 0.708 nan 8.150 nan 0.000 0.444 1028 N N -1.543 117.141 118.700 -0.027 0.000 2.397 1028 N HA 0.383 5.123 4.740 -0.000 0.000 0.291 1028 N C -0.032 175.464 175.510 -0.025 0.000 1.065 1028 N CA -0.545 52.500 53.050 -0.008 0.000 0.884 1028 N CB 1.157 39.659 38.487 0.024 0.000 1.551 1028 N HN 0.221 nan 8.380 nan 0.000 0.487 1029 R N 1.457 121.944 120.500 -0.022 0.000 2.507 1029 R HA 0.270 4.610 4.340 -0.000 0.000 0.298 1029 R C -0.289 176.023 176.300 0.020 0.000 0.999 1029 R CA -0.048 56.045 56.100 -0.011 0.000 1.082 1029 R CB -0.115 30.172 30.300 -0.022 0.000 1.246 1029 R HN 0.251 nan 8.270 nan 0.000 0.553 1030 V N -3.154 116.776 119.914 0.026 0.000 3.070 1030 V HA 0.250 4.370 4.120 -0.000 0.000 0.355 1030 V C -0.069 176.048 176.094 0.039 0.000 1.400 1030 V CA -0.737 61.587 62.300 0.040 0.000 1.170 1030 V CB 0.300 32.152 31.823 0.048 0.000 1.169 1030 V HN 0.077 nan 8.190 nan 0.000 0.554 1031 T N 2.043 116.617 114.554 0.034 0.000 2.908 1031 T HA 0.094 4.444 4.350 -0.000 0.000 0.301 1031 T C 0.038 174.765 174.700 0.046 0.000 1.019 1031 T CA 0.900 63.024 62.100 0.040 0.000 1.152 1031 T CB 0.694 69.583 68.868 0.036 0.000 0.966 1031 T HN 0.534 nan 8.240 nan 0.000 0.540 1032 D N 2.380 122.816 120.400 0.059 0.000 2.483 1032 D HA 0.125 4.765 4.640 -0.000 0.000 0.220 1032 D C 0.964 177.317 176.300 0.088 0.000 1.173 1032 D CA -0.298 53.748 54.000 0.077 0.000 0.964 1032 D CB 0.291 41.148 40.800 0.096 0.000 1.046 1032 D HN 0.392 nan 8.370 nan 0.000 0.517 1033 K N 1.889 122.333 120.400 0.073 0.000 2.525 1033 K HA 0.082 4.402 4.320 -0.000 0.000 0.192 1033 K C 0.395 177.059 176.600 0.107 0.000 1.029 1033 K CA 0.228 56.560 56.287 0.075 0.000 1.029 1033 K CB 0.476 33.005 32.500 0.047 0.000 0.814 1033 K HN 0.383 nan 8.250 nan 0.000 0.503 1034 L N 2.029 123.339 121.223 0.144 0.000 2.259 1034 L HA 0.184 4.524 4.340 -0.000 0.000 0.288 1034 L C -0.197 176.902 176.870 0.382 0.000 1.051 1034 L CA -0.195 54.789 54.840 0.240 0.000 0.824 1034 L CB 1.116 43.282 42.059 0.177 0.000 1.206 1034 L HN -0.105 nan 8.230 nan 0.000 0.429 1035 T N 3.107 117.867 114.554 0.344 0.000 2.856 1035 T HA 0.390 4.740 4.350 -0.000 0.000 0.283 1035 T C -0.336 174.382 174.700 0.030 0.000 1.008 1035 T CA -0.622 61.592 62.100 0.190 0.000 0.997 1035 T CB 2.225 71.170 68.868 0.127 0.000 0.992 1035 T HN 0.432 nan 8.240 nan 0.000 0.454 1036 R N 2.568 122.825 120.500 -0.405 0.000 2.295 1036 R HA 0.470 4.810 4.340 -0.000 0.000 0.324 1036 R C 0.425 176.467 176.300 -0.430 0.000 0.968 1036 R CA -0.404 55.109 56.100 -0.978 0.000 0.837 1036 R CB 0.833 30.065 30.300 -1.780 0.000 1.133 1036 R HN 0.567 nan 8.270 nan 0.000 0.450 1037 V N 0.515 120.281 119.914 -0.247 0.000 3.578 1037 V HA 0.365 4.485 4.120 -0.000 0.000 0.290 1037 V C -0.259 175.850 176.094 0.026 0.000 1.376 1037 V CA 0.137 62.405 62.300 -0.053 0.000 1.083 1037 V CB -0.721 31.147 31.823 0.075 0.000 0.911 1037 V HN 0.902 nan 8.190 nan 0.000 0.433 1038 H N -1.630 117.327 119.070 -0.188 0.000 2.984 1038 H HA 0.275 4.831 4.556 -0.000 0.000 0.298 1038 H C 0.264 175.571 175.328 -0.034 0.000 1.378 1038 H CA -0.138 55.860 56.048 -0.083 0.000 1.241 1038 H CB 1.089 30.845 29.762 -0.011 0.000 1.894 1038 H HN -0.027 nan 8.280 nan 0.000 0.511 1039 D N 1.553 121.761 120.400 -0.320 0.000 2.653 1039 D HA -0.234 4.405 4.640 -0.000 0.000 0.199 1039 D C 0.190 176.665 176.300 0.292 0.000 1.042 1039 D CA 2.258 56.253 54.000 -0.008 0.000 0.876 1039 D CB 0.115 40.917 40.800 0.002 0.000 1.010 1039 D HN 0.465 nan 8.370 nan 0.000 0.473 1040 K N -0.585 120.035 120.400 0.366 0.000 3.045 1040 K HA 0.392 4.712 4.320 -0.000 0.000 0.211 1040 K C -0.592 176.278 176.600 0.450 0.000 1.141 1040 K CA -0.088 56.466 56.287 0.444 0.000 1.036 1040 K CB 1.036 33.764 32.500 0.379 0.000 0.851 1040 K HN 0.141 nan 8.250 nan 0.000 0.462 1041 I N 1.067 121.911 120.570 0.456 0.000 2.476 1041 I HA 0.346 4.516 4.170 -0.000 0.000 0.281 1041 I C -1.161 175.184 176.117 0.379 0.000 1.040 1041 I CA -0.777 60.754 61.300 0.385 0.000 1.094 1041 I CB 0.812 38.957 38.000 0.242 0.000 1.219 1041 I HN 0.055 nan 8.210 nan 0.000 0.450 1042 W N 5.697 127.088 121.300 0.152 0.000 2.762 1042 W HA 0.692 5.352 4.660 -0.000 0.000 0.355 1042 W C -0.013 176.567 176.519 0.103 0.000 1.124 1042 W CA -0.744 56.681 57.345 0.133 0.000 1.141 1042 W CB 1.243 30.764 29.460 0.103 0.000 1.432 1042 W HN 0.514 nan 8.180 nan 0.000 0.586 1043 C N -0.822 118.672 119.300 0.324 0.000 2.848 1043 C HA 0.891 5.351 4.460 -0.000 0.000 0.317 1043 C C -0.570 174.492 174.990 0.120 0.000 1.260 1043 C CA -1.034 58.053 59.018 0.116 0.000 1.656 1043 C CB 0.882 28.606 27.740 -0.027 0.000 2.174 1043 C HN 0.620 nan 8.230 nan 0.000 0.479 1044 C N 2.019 121.334 119.300 0.025 0.000 2.319 1044 C HA 0.687 5.147 4.460 -0.000 0.000 0.323 1044 C C 0.358 175.350 174.990 0.004 0.000 1.277 1044 C CA -0.327 58.710 59.018 0.033 0.000 1.517 1044 C CB -0.077 27.673 27.740 0.016 0.000 2.206 1044 C HN 0.943 nan 8.230 nan 0.000 0.486 1045 R N 2.044 122.564 120.500 0.035 0.000 2.428 1045 R HA 0.697 5.037 4.340 -0.000 0.000 0.294 1045 R C -0.231 176.087 176.300 0.029 0.000 1.000 1045 R CA 0.074 56.195 56.100 0.034 0.000 0.960 1045 R CB 1.630 31.968 30.300 0.063 0.000 1.076 1045 R HN 0.894 nan 8.270 nan 0.000 0.475 1046 S N 0.624 116.340 115.700 0.026 0.000 2.548 1046 S HA 0.731 5.201 4.470 -0.000 0.000 0.278 1046 S C -0.265 174.352 174.600 0.029 0.000 1.150 1046 S CA -0.051 58.164 58.200 0.025 0.000 0.907 1046 S CB 1.930 65.139 63.200 0.016 0.000 1.108 1046 S HN 1.038 nan 8.310 nan 0.000 0.459 1047 G N 1.607 110.426 108.800 0.031 0.000 2.384 1047 G HA2 0.170 4.130 3.960 -0.000 0.000 0.204 1047 G HA3 0.170 4.130 3.960 -0.000 0.000 0.204 1047 G C -0.122 174.800 174.900 0.037 0.000 1.237 1047 G CA -0.280 44.840 45.100 0.033 0.000 1.060 1047 G HN 1.962 nan 8.290 nan 0.000 0.514 1048 S N 0.648 116.371 115.700 0.038 0.000 2.544 1048 S HA 0.442 4.912 4.470 -0.000 0.000 0.290 1048 S C 1.763 176.389 174.600 0.044 0.000 1.276 1048 S CA 0.868 59.092 58.200 0.039 0.000 1.075 1048 S CB 0.699 63.921 63.200 0.036 0.000 0.849 1048 S HN 2.095 nan 8.310 nan 0.000 0.494 1049 A N 5.274 128.120 122.820 0.044 0.000 1.969 1049 A HA 0.124 4.444 4.320 -0.000 0.000 0.218 1049 A C 2.327 179.939 177.584 0.047 0.000 1.169 1049 A CA 1.585 53.650 52.037 0.047 0.000 0.635 1049 A CB -1.081 17.947 19.000 0.045 0.000 0.810 1049 A HN 1.131 nan 8.150 nan 0.000 0.445 1050 A N -0.084 122.760 122.820 0.041 0.000 1.930 1050 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 1050 A C 1.733 179.341 177.584 0.040 0.000 1.175 1050 A CA 1.793 53.852 52.037 0.037 0.000 0.627 1050 A CB -0.376 18.642 19.000 0.031 0.000 0.815 1050 A HN 0.442 nan 8.150 nan 0.000 0.443 1051 D N -0.464 119.962 120.400 0.044 0.000 2.110 1051 D HA -0.084 4.556 4.640 -0.000 0.000 0.202 1051 D C 2.417 178.759 176.300 0.071 0.000 0.975 1051 D CA 2.243 56.274 54.000 0.051 0.000 0.839 1051 D CB -0.864 39.965 40.800 0.048 0.000 0.996 1051 D HN 0.556 nan 8.370 nan 0.000 0.464 1052 T N -1.067 113.533 114.554 0.077 0.000 2.833 1052 T HA -0.180 4.170 4.350 -0.000 0.000 0.269 1052 T C 1.921 176.688 174.700 0.111 0.000 1.054 1052 T CA 1.171 63.334 62.100 0.104 0.000 1.135 1052 T CB -0.318 68.602 68.868 0.087 0.000 0.869 1052 T HN 0.113 nan 8.240 nan 0.000 0.466 1053 Q N 0.860 120.708 119.800 0.080 0.000 2.046 1053 Q HA 0.100 4.440 4.340 -0.000 0.000 0.200 1053 Q C 2.882 178.919 176.000 0.061 0.000 0.975 1053 Q CA 1.420 57.265 55.803 0.070 0.000 0.836 1053 Q CB -0.475 28.295 28.738 0.052 0.000 0.896 1053 Q HN 0.727 nan 8.270 nan 0.000 0.428 1054 A N 0.817 123.668 122.820 0.050 0.000 1.908 1054 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 1054 A C 2.018 179.624 177.584 0.036 0.000 1.181 1054 A CA 1.280 53.337 52.037 0.033 0.000 0.627 1054 A CB -0.690 18.326 19.000 0.026 0.000 0.818 1054 A HN 0.310 nan 8.150 nan 0.000 0.445 1055 I N -0.290 120.319 120.570 0.065 0.000 2.113 1055 I HA -0.294 3.876 4.170 -0.000 0.000 0.238 1055 I C 3.030 179.162 176.117 0.024 0.000 1.070 1055 I CA 1.215 62.553 61.300 0.064 0.000 1.332 1055 I CB -0.439 37.655 38.000 0.157 0.000 1.044 1055 I HN 0.349 nan 8.210 nan 0.000 0.402 1056 A N 0.404 123.303 122.820 0.131 0.000 1.892 1056 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 1056 A C 1.974 179.572 177.584 0.024 0.000 1.188 1056 A CA 2.384 54.495 52.037 0.124 0.000 0.631 1056 A CB -0.822 18.308 19.000 0.216 0.000 0.822 1056 A HN 0.388 nan 8.150 nan 0.000 0.447 1057 D N -0.047 120.372 120.400 0.032 0.000 2.116 1057 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 1057 D C 1.769 178.077 176.300 0.014 0.000 0.998 1057 D CA 1.450 55.459 54.000 0.015 0.000 0.836 1057 D CB -0.325 40.479 40.800 0.007 0.000 0.951 1057 D HN 0.551 nan 8.370 nan 0.000 0.449 1058 I N -0.060 120.513 120.570 0.006 0.000 2.546 1058 I HA -0.152 4.018 4.170 -0.000 0.000 0.255 1058 I C 2.186 178.381 176.117 0.130 0.000 1.163 1058 I CA 0.310 61.637 61.300 0.045 0.000 1.457 1058 I CB 0.074 38.098 38.000 0.040 0.000 1.092 1058 I HN -0.093 nan 8.210 nan 0.000 0.434 1059 V N 0.534 120.420 119.914 -0.047 0.000 2.488 1059 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 1059 V C 2.453 178.529 176.094 -0.030 0.000 1.046 1059 V CA 1.634 63.843 62.300 -0.152 0.000 1.053 1059 V CB -0.513 30.913 31.823 -0.662 0.000 0.679 1059 V HN 0.472 nan 8.190 nan 0.000 0.458 1060 Q N -0.653 119.145 119.800 -0.003 0.000 2.135 1060 Q HA -0.279 4.061 4.340 -0.000 0.000 0.204 1060 Q C 2.131 178.176 176.000 0.074 0.000 0.981 1060 Q CA 2.422 58.241 55.803 0.026 0.000 0.856 1060 Q CB -0.320 28.427 28.738 0.015 0.000 0.902 1060 Q HN 0.800 nan 8.270 nan 0.000 0.425 1061 Y N -0.219 120.057 120.300 -0.040 0.000 2.092 1061 Y HA -0.254 4.296 4.550 0.000 0.000 0.282 1061 Y C 2.199 178.063 175.900 -0.060 0.000 1.126 1061 Y CA 2.040 60.099 58.100 -0.068 0.000 1.111 1061 Y CB -0.638 37.750 38.460 -0.120 0.000 0.987 1061 Y HN 0.219 nan 8.280 nan 0.000 0.489 1062 H N 0.533 119.568 119.070 -0.058 0.000 2.400 1062 H HA -0.212 4.344 4.556 -0.000 0.000 0.295 1062 H C 2.224 177.465 175.328 -0.145 0.000 1.118 1062 H CA 2.264 58.206 56.048 -0.176 0.000 1.256 1062 H CB -0.256 29.492 29.762 -0.023 0.000 1.365 1062 H HN 0.426 nan 8.280 nan 0.000 0.502 1063 L N 0.020 121.250 121.223 0.011 0.000 2.209 1063 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 1063 L C 2.573 179.471 176.870 0.046 0.000 1.094 1063 L CA 0.745 55.582 54.840 -0.006 0.000 0.790 1063 L CB -0.292 41.743 42.059 -0.041 0.000 0.932 1063 L HN 0.233 nan 8.230 nan 0.000 0.447 1064 E N 0.682 120.884 120.200 0.002 0.000 2.153 1064 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 1064 E C 2.160 178.710 176.600 -0.083 0.000 0.988 1064 E CA 1.028 57.425 56.400 -0.005 0.000 0.811 1064 E CB 0.118 29.800 29.700 -0.030 0.000 0.746 1064 E HN 0.273 nan 8.360 nan 0.000 0.466 1065 L N 0.026 121.121 121.223 -0.214 0.000 2.131 1065 L HA -0.061 4.279 4.340 -0.000 0.000 0.206 1065 L C 2.098 178.851 176.870 -0.196 0.000 1.087 1065 L CA 1.518 56.194 54.840 -0.272 0.000 0.767 1065 L CB -0.818 40.947 42.059 -0.489 0.000 0.917 1065 L HN 0.232 nan 8.230 nan 0.000 0.441 1066 Y N 0.217 120.396 120.300 -0.203 0.000 2.207 1066 Y HA -0.269 4.281 4.550 -0.000 0.000 0.287 1066 Y C 2.313 178.136 175.900 -0.129 0.000 1.156 1066 Y CA 2.368 60.394 58.100 -0.124 0.000 1.182 1066 Y CB -0.664 37.796 38.460 -0.000 0.000 0.979 1066 Y HN 0.218 nan 8.280 nan 0.000 0.521 1067 T N -0.687 113.961 114.554 0.156 0.000 2.708 1067 T HA -0.192 4.158 4.350 -0.000 0.000 0.266 1067 T C 2.126 176.799 174.700 -0.045 0.000 1.037 1067 T CA 1.598 63.766 62.100 0.113 0.000 1.146 1067 T CB -0.545 68.439 68.868 0.194 0.000 0.865 1067 T HN 0.331 nan 8.240 nan 0.000 0.435 1068 S N 1.389 117.025 115.700 -0.107 0.000 2.359 1068 S HA -0.202 4.268 4.470 -0.000 0.000 0.222 1068 S C 2.265 176.732 174.600 -0.222 0.000 1.038 1068 S CA 1.477 59.589 58.200 -0.147 0.000 1.051 1068 S CB -0.332 62.767 63.200 -0.167 0.000 0.944 1068 S HN 0.605 nan 8.310 nan 0.000 0.433 1069 Q N -0.875 118.671 119.800 -0.424 0.000 2.013 1069 Q HA 0.013 4.353 4.340 -0.000 0.000 0.195 1069 Q C 1.741 177.499 176.000 -0.402 0.000 0.974 1069 Q CA 1.178 56.640 55.803 -0.569 0.000 0.826 1069 Q CB -0.247 27.764 28.738 -1.213 0.000 0.895 1069 Q HN 0.606 nan 8.270 nan 0.000 0.448 1070 Y N -0.418 119.696 120.300 -0.309 0.000 2.510 1070 Y HA 0.360 4.910 4.550 0.000 0.000 0.273 1070 Y C 1.211 176.942 175.900 -0.281 0.000 1.119 1070 Y CA 0.358 58.223 58.100 -0.393 0.000 1.286 1070 Y CB 0.359 38.378 38.460 -0.735 0.000 1.061 1070 Y HN 0.286 nan 8.280 nan 0.000 0.542 1071 G N -0.298 108.455 108.800 -0.078 0.000 2.342 1071 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.220 1071 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.220 1071 G C -0.666 174.345 174.900 0.184 0.000 1.243 1071 G CA -0.662 44.468 45.100 0.051 0.000 1.083 1071 G HN 0.065 nan 8.290 nan 0.000 0.500 1072 T N 2.284 116.940 114.554 0.169 0.000 2.884 1072 T HA 0.577 4.927 4.350 -0.000 0.000 0.298 1072 T C -2.448 172.342 174.700 0.150 0.000 0.998 1072 T CA -0.502 61.684 62.100 0.144 0.000 1.124 1072 T CB 1.427 70.368 68.868 0.122 0.000 0.931 1072 T HN 0.556 nan 8.240 nan 0.000 0.531 1073 P HA 0.325 nan 4.420 nan 0.000 0.293 1073 P C -0.087 177.096 177.300 -0.194 0.000 1.300 1073 P CA -0.775 62.156 63.100 -0.283 0.000 0.792 1073 P CB 0.674 31.994 31.700 -0.633 0.000 0.925 1074 S N 1.357 116.977 115.700 -0.133 0.000 2.566 1074 S HA 0.009 4.479 4.470 -0.000 0.000 0.280 1074 S C 1.176 175.727 174.600 -0.082 0.000 1.343 1074 S CA 0.091 58.249 58.200 -0.071 0.000 1.036 1074 S CB -0.346 62.829 63.200 -0.041 0.000 0.866 1074 S HN 0.458 nan 8.310 nan 0.000 0.526 1075 T N 1.058 115.613 114.554 0.001 0.000 2.759 1075 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 1075 T C 1.620 176.302 174.700 -0.030 0.000 1.042 1075 T CA 1.632 63.767 62.100 0.059 0.000 1.140 1075 T CB -0.543 68.436 68.868 0.185 0.000 0.864 1075 T HN 0.858 nan 8.240 nan 0.000 0.455 1076 E N 0.469 120.636 120.200 -0.054 0.000 2.130 1076 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 1076 E C 2.037 178.444 176.600 -0.323 0.000 0.998 1076 E CA 1.494 57.714 56.400 -0.300 0.000 0.806 1076 E CB -0.101 29.547 29.700 -0.087 0.000 0.738 1076 E HN 0.406 nan 8.360 nan 0.000 0.459 1077 T N 0.306 114.726 114.554 -0.223 0.000 2.737 1077 T HA -0.072 4.278 4.350 -0.000 0.000 0.265 1077 T C 1.816 176.380 174.700 -0.228 0.000 1.038 1077 T CA 1.184 63.137 62.100 -0.246 0.000 1.144 1077 T CB -0.311 68.343 68.868 -0.357 0.000 0.866 1077 T HN 0.366 nan 8.240 nan 0.000 0.434 1078 A N 1.737 124.446 122.820 -0.184 0.000 1.903 1078 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 1078 A C 2.641 180.259 177.584 0.058 0.000 1.191 1078 A CA 2.268 54.271 52.037 -0.058 0.000 0.638 1078 A CB -1.290 17.740 19.000 0.051 0.000 0.823 1078 A HN 0.528 nan 8.150 nan 0.000 0.451 1079 A N -1.231 121.548 122.820 -0.070 0.000 1.883 1079 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 1079 A C 2.494 180.035 177.584 -0.071 0.000 1.186 1079 A CA 2.303 54.279 52.037 -0.103 0.000 0.624 1079 A CB -1.085 17.564 19.000 -0.584 0.000 0.822 1079 A HN 0.528 nan 8.150 nan 0.000 0.444 1080 S N -0.848 114.753 115.700 -0.165 0.000 2.382 1080 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 1080 S C 1.867 176.415 174.600 -0.087 0.000 1.027 1080 S CA 1.496 59.622 58.200 -0.125 0.000 0.991 1080 S CB -0.428 62.686 63.200 -0.142 0.000 0.823 1080 S HN 0.327 nan 8.310 nan 0.000 0.469 1081 V N 0.951 120.795 119.914 -0.116 0.000 2.427 1081 V HA -0.097 4.023 4.120 -0.000 0.000 0.248 1081 V C 1.916 177.922 176.094 -0.148 0.000 1.051 1081 V CA 1.552 63.743 62.300 -0.181 0.000 1.048 1081 V CB -0.827 30.838 31.823 -0.263 0.000 0.666 1081 V HN 0.429 nan 8.190 nan 0.000 0.456 1082 F N 1.268 121.177 119.950 -0.069 0.000 2.051 1082 F HA -0.196 4.331 4.527 -0.000 0.000 0.296 1082 F C 2.554 178.346 175.800 -0.015 0.000 1.122 1082 F CA 2.337 60.321 58.000 -0.027 0.000 1.201 1082 F CB -0.733 38.260 39.000 -0.013 0.000 0.978 1082 F HN 0.122 nan 8.300 nan 0.000 0.472 1083 K N 0.344 120.846 120.400 0.171 0.000 2.059 1083 K HA -0.291 4.029 4.320 -0.000 0.000 0.212 1083 K C 1.918 178.579 176.600 0.102 0.000 1.050 1083 K CA 2.141 58.489 56.287 0.102 0.000 0.927 1083 K CB -0.465 32.044 32.500 0.015 0.000 0.714 1083 K HN 0.078 nan 8.250 nan 0.000 0.447 1084 E N 0.626 120.851 120.200 0.043 0.000 2.110 1084 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 1084 E C 1.913 178.550 176.600 0.062 0.000 0.988 1084 E CA 1.295 57.720 56.400 0.043 0.000 0.804 1084 E CB -0.136 29.546 29.700 -0.029 0.000 0.745 1084 E HN 0.437 nan 8.360 nan 0.000 0.458 1085 L N -0.921 120.323 121.223 0.035 0.000 2.044 1085 L HA -0.192 4.148 4.340 -0.000 0.000 0.205 1085 L C 2.482 179.395 176.870 0.072 0.000 1.075 1085 L CA 1.068 55.930 54.840 0.037 0.000 0.747 1085 L CB -0.359 41.706 42.059 0.011 0.000 0.903 1085 L HN 0.255 nan 8.230 nan 0.000 0.435 1086 C N -1.442 117.928 119.300 0.116 0.000 2.446 1086 C HA -0.189 4.271 4.460 -0.000 0.000 0.277 1086 C C 2.719 177.775 174.990 0.109 0.000 1.275 1086 C CA 0.372 59.461 59.018 0.118 0.000 1.727 1086 C CB -0.737 27.092 27.740 0.148 0.000 2.010 1086 C HN 0.537 nan 8.230 nan 0.000 0.486 1087 Y N 1.960 122.277 120.300 0.029 0.000 2.206 1087 Y HA -0.049 4.501 4.550 0.000 0.000 0.292 1087 Y C 2.284 178.191 175.900 0.012 0.000 1.123 1087 Y CA 1.907 60.018 58.100 0.018 0.000 1.142 1087 Y CB -0.357 38.108 38.460 0.008 0.000 1.006 1087 Y HN 0.197 nan 8.280 nan 0.000 0.518 1088 E N 0.135 120.334 120.200 -0.000 0.000 2.478 1088 E HA -0.081 4.269 4.350 -0.000 0.000 0.198 1088 E C 0.626 177.159 176.600 -0.112 0.000 1.046 1088 E CA 0.556 56.902 56.400 -0.090 0.000 0.870 1088 E CB -0.140 29.591 29.700 0.052 0.000 0.818 1088 E HN 0.315 nan 8.360 nan 0.000 0.527 1089 N N -0.414 118.234 118.700 -0.085 0.000 2.299 1089 N HA 0.020 4.760 4.740 -0.000 0.000 0.246 1089 N C 0.389 175.864 175.510 -0.059 0.000 1.254 1089 N CA 0.079 53.095 53.050 -0.057 0.000 0.879 1089 N CB 0.481 38.960 38.487 -0.012 0.000 1.214 1089 N HN 0.175 nan 8.380 nan 0.000 0.510 1090 K N -0.268 120.066 120.400 -0.109 0.000 2.063 1090 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 1090 K C 0.677 177.247 176.600 -0.050 0.000 1.048 1090 K CA 1.296 57.538 56.287 -0.074 0.000 0.928 1090 K CB -0.011 32.421 32.500 -0.114 0.000 0.713 1090 K HN -0.140 nan 8.250 nan 0.000 0.442 1091 D N 0.992 121.353 120.400 -0.064 0.000 2.221 1091 D HA -0.119 4.521 4.640 -0.000 0.000 0.204 1091 D C 0.799 177.086 176.300 -0.022 0.000 0.982 1091 D CA 0.958 54.933 54.000 -0.041 0.000 0.857 1091 D CB -0.126 40.647 40.800 -0.045 0.000 0.934 1091 D HN 0.342 nan 8.370 nan 0.000 0.475 1092 N N -0.304 118.384 118.700 -0.019 0.000 2.238 1092 N HA 0.174 4.914 4.740 -0.000 0.000 0.235 1092 N C -0.257 175.255 175.510 0.004 0.000 1.209 1092 N CA -0.010 53.036 53.050 -0.007 0.000 0.879 1092 N CB 1.755 40.238 38.487 -0.007 0.000 1.136 1092 N HN 0.152 nan 8.380 nan 0.000 0.517 1093 L N -0.061 121.166 121.223 0.007 0.000 2.388 1093 L HA 0.463 4.803 4.340 -0.000 0.000 0.264 1093 L C -0.478 176.406 176.870 0.024 0.000 0.998 1093 L CA -0.387 54.465 54.840 0.020 0.000 0.817 1093 L CB 2.649 44.726 42.059 0.029 0.000 1.338 1093 L HN -0.217 nan 8.230 nan 0.000 0.414 1094 T N 2.036 116.608 114.554 0.030 0.000 3.141 1094 T HA 0.650 5.000 4.350 -0.000 0.000 0.377 1094 T C -0.673 174.050 174.700 0.038 0.000 1.258 1094 T CA -0.392 61.726 62.100 0.031 0.000 1.263 1094 T CB 0.975 69.859 68.868 0.026 0.000 1.066 1094 T HN 0.615 nan 8.240 nan 0.000 0.546 1095 A N 1.635 124.482 122.820 0.045 0.000 2.459 1095 A HA 0.857 5.177 4.320 -0.000 0.000 0.296 1095 A C -0.075 177.536 177.584 0.045 0.000 1.039 1095 A CA -0.854 51.214 52.037 0.050 0.000 0.698 1095 A CB 1.524 20.567 19.000 0.071 0.000 1.261 1095 A HN 0.729 nan 8.150 nan 0.000 0.405 1096 G N 1.423 110.241 108.800 0.030 0.000 2.557 1096 G HA2 0.605 4.565 3.960 -0.000 0.000 0.310 1096 G HA3 0.605 4.565 3.960 -0.000 0.000 0.310 1096 G C -0.847 174.048 174.900 -0.008 0.000 1.328 1096 G CA -0.320 44.791 45.100 0.019 0.000 0.945 1096 G HN 0.655 nan 8.290 nan 0.000 0.494 1097 I N 1.844 122.389 120.570 -0.041 0.000 2.689 1097 I HA 0.468 4.638 4.170 -0.000 0.000 0.299 1097 I C -0.632 175.404 176.117 -0.135 0.000 1.059 1097 I CA -1.000 60.224 61.300 -0.126 0.000 1.055 1097 I CB 2.751 40.591 38.000 -0.267 0.000 1.243 1097 I HN 0.225 nan 8.210 nan 0.000 0.425 1098 I N 5.513 126.001 120.570 -0.137 0.000 2.382 1098 I HA 0.338 4.508 4.170 -0.000 0.000 0.286 1098 I C -0.635 175.418 176.117 -0.106 0.000 1.002 1098 I CA -0.754 60.495 61.300 -0.084 0.000 1.135 1098 I CB 1.848 39.829 38.000 -0.033 0.000 1.288 1098 I HN 0.125 nan 8.210 nan 0.000 0.448 1099 V N 5.699 125.567 119.914 -0.076 0.000 2.439 1099 V HA 0.790 4.910 4.120 -0.000 0.000 0.282 1099 V C 0.216 176.400 176.094 0.150 0.000 1.039 1099 V CA -0.284 62.015 62.300 -0.002 0.000 0.913 1099 V CB 1.426 33.248 31.823 -0.000 0.000 0.983 1099 V HN 0.840 nan 8.190 nan 0.000 0.460 1100 A N 3.588 126.518 122.820 0.183 0.000 2.520 1100 A HA 0.992 5.312 4.320 -0.000 0.000 0.298 1100 A C -0.228 177.506 177.584 0.251 0.000 1.051 1100 A CA 0.027 52.184 52.037 0.200 0.000 0.690 1100 A CB 2.096 21.186 19.000 0.149 0.000 1.281 1100 A HN 1.297 nan 8.150 nan 0.000 0.402 1101 G N -0.629 108.320 108.800 0.247 0.000 2.623 1101 G HA2 0.548 4.508 3.960 -0.000 0.000 0.290 1101 G HA3 0.548 4.508 3.960 -0.000 0.000 0.290 1101 G C -2.209 172.861 174.900 0.282 0.000 1.437 1101 G CA -0.446 44.821 45.100 0.278 0.000 0.798 1101 G HN 1.450 nan 8.290 nan 0.000 0.488 1102 Y N 1.577 121.961 120.300 0.140 0.000 2.326 1102 Y HA 0.551 5.101 4.550 -0.000 0.000 0.329 1102 Y C -0.487 175.469 175.900 0.093 0.000 0.973 1102 Y CA -1.004 57.154 58.100 0.096 0.000 1.162 1102 Y CB 1.353 39.860 38.460 0.079 0.000 1.147 1102 Y HN 0.820 nan 8.280 nan 0.000 0.456 1103 D N 2.004 122.173 120.400 -0.385 0.000 2.569 1103 D HA 0.245 4.885 4.640 -0.000 0.000 0.266 1103 D C -0.007 175.779 176.300 -0.856 0.000 1.164 1103 D CA -0.424 53.306 54.000 -0.450 0.000 1.071 1103 D CB 0.906 41.600 40.800 -0.176 0.000 1.183 1103 D HN 0.391 nan 8.370 nan 0.000 0.613 1104 D N -1.303 118.817 120.400 -0.466 0.000 2.240 1104 D HA -0.063 4.577 4.640 -0.000 0.000 0.206 1104 D C 1.545 177.723 176.300 -0.204 0.000 0.963 1104 D CA 0.490 54.279 54.000 -0.351 0.000 0.863 1104 D CB 0.268 40.984 40.800 -0.139 0.000 0.973 1104 D HN 0.197 nan 8.370 nan 0.000 0.501 1105 K N 1.165 121.474 120.400 -0.151 0.000 1.965 1105 K HA -0.044 4.276 4.320 -0.000 0.000 0.214 1105 K C 1.510 178.064 176.600 -0.077 0.000 1.046 1105 K CA 0.942 57.179 56.287 -0.083 0.000 0.944 1105 K CB -0.253 32.215 32.500 -0.055 0.000 0.726 1105 K HN 0.159 nan 8.250 nan 0.000 0.441 1106 N N 0.997 119.648 118.700 -0.081 0.000 2.424 1106 N HA -0.039 4.701 4.740 -0.000 0.000 0.178 1106 N C 0.513 176.003 175.510 -0.034 0.000 1.060 1106 N CA 0.262 53.287 53.050 -0.042 0.000 0.901 1106 N CB 0.581 39.059 38.487 -0.015 0.000 0.979 1106 N HN 0.195 nan 8.380 nan 0.000 0.451 1107 K N -0.434 119.905 120.400 -0.102 0.000 3.807 1107 K HA -0.177 4.143 4.320 -0.000 0.000 0.199 1107 K C 0.645 177.341 176.600 0.160 0.000 0.845 1107 K CA 1.664 57.965 56.287 0.023 0.000 0.580 1107 K CB -1.679 30.893 32.500 0.121 0.000 0.757 1107 K HN 0.329 nan 8.250 nan 0.000 0.744 1108 G N 2.227 111.110 108.800 0.140 0.000 2.360 1108 G HA2 0.354 4.314 3.960 -0.000 0.000 0.279 1108 G HA3 0.354 4.314 3.960 -0.000 0.000 0.279 1108 G C -0.826 174.129 174.900 0.091 0.000 1.189 1108 G CA -0.012 45.176 45.100 0.146 0.000 0.941 1108 G HN 0.284 nan 8.290 nan 0.000 0.445 1109 E N 1.172 121.428 120.200 0.094 0.000 2.256 1109 E HA 0.479 4.829 4.350 -0.000 0.000 0.268 1109 E C -1.294 175.299 176.600 -0.012 0.000 0.877 1109 E CA -0.639 55.766 56.400 0.008 0.000 0.757 1109 E CB 2.926 32.663 29.700 0.063 0.000 1.183 1109 E HN 0.253 nan 8.360 nan 0.000 0.418 1110 V N 3.867 123.668 119.914 -0.187 0.000 2.623 1110 V HA 0.364 4.484 4.120 -0.000 0.000 0.304 1110 V C -1.580 174.324 176.094 -0.317 0.000 1.054 1110 V CA -0.731 61.490 62.300 -0.132 0.000 0.882 1110 V CB 1.259 33.050 31.823 -0.054 0.000 1.002 1110 V HN 0.583 nan 8.190 nan 0.000 0.424 1111 Y N 1.961 122.262 120.300 0.002 0.000 2.350 1111 Y HA 0.594 5.144 4.550 -0.000 0.000 0.338 1111 Y C 0.462 176.348 175.900 -0.024 0.000 0.961 1111 Y CA -0.540 57.556 58.100 -0.006 0.000 1.100 1111 Y CB 2.252 40.710 38.460 -0.003 0.000 1.179 1111 Y HN 0.529 nan 8.280 nan 0.000 0.454 1112 T N 4.966 119.592 114.554 0.120 0.000 2.794 1112 T HA 0.636 4.986 4.350 -0.000 0.000 0.280 1112 T C -0.716 174.061 174.700 0.129 0.000 0.987 1112 T CA -0.467 61.673 62.100 0.068 0.000 0.993 1112 T CB 0.120 68.988 68.868 0.000 0.000 0.939 1112 T HN 0.541 nan 8.240 nan 0.000 0.449 1113 I N 8.982 129.593 120.570 0.069 0.000 2.388 1113 I HA 0.321 4.491 4.170 -0.000 0.000 0.281 1113 I C -1.820 174.345 176.117 0.080 0.000 1.046 1113 I CA -2.324 59.030 61.300 0.091 0.000 1.187 1113 I CB 1.702 39.730 38.000 0.046 0.000 1.351 1113 I HN 0.496 nan 8.210 nan 0.000 0.472 1114 P HA 0.040 nan 4.420 nan 0.000 0.291 1114 P C 0.921 178.267 177.300 0.077 0.000 1.287 1114 P CA -0.259 62.887 63.100 0.076 0.000 0.767 1114 P CB 1.199 32.947 31.700 0.079 0.000 1.290 1115 L N -0.283 120.976 121.223 0.061 0.000 2.044 1115 L HA -0.028 4.312 4.340 -0.000 0.000 0.205 1115 L C 2.870 179.785 176.870 0.075 0.000 1.075 1115 L CA 2.568 57.443 54.840 0.057 0.000 0.747 1115 L CB -1.830 40.252 42.059 0.038 0.000 0.903 1115 L HN 0.505 nan 8.230 nan 0.000 0.435 1116 G N -1.005 107.848 108.800 0.087 0.000 2.624 1116 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.221 1116 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.221 1116 G C 1.288 176.283 174.900 0.157 0.000 1.169 1116 G CA 1.387 46.555 45.100 0.113 0.000 0.771 1116 G HN 0.734 nan 8.290 nan 0.000 0.598 1117 G N -1.904 106.996 108.800 0.167 0.000 2.227 1117 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.168 1117 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.168 1117 G C 0.539 175.526 174.900 0.146 0.000 1.006 1117 G CA 0.656 45.877 45.100 0.202 0.000 0.684 1117 G HN 1.471 nan 8.290 nan 0.000 0.489 1118 S N -0.501 115.273 115.700 0.124 0.000 2.572 1118 S HA 0.549 5.019 4.470 -0.000 0.000 0.267 1118 S C 0.199 174.757 174.600 -0.071 0.000 1.361 1118 S CA 0.340 58.544 58.200 0.006 0.000 1.009 1118 S CB 2.125 65.422 63.200 0.162 0.000 0.888 1118 S HN 1.235 nan 8.310 nan 0.000 0.553 1119 V N 1.824 121.528 119.914 -0.350 0.000 2.686 1119 V HA 0.469 4.589 4.120 -0.000 0.000 0.306 1119 V C -0.827 174.959 176.094 -0.512 0.000 1.065 1119 V CA -0.687 61.468 62.300 -0.243 0.000 0.894 1119 V CB 1.551 33.313 31.823 -0.101 0.000 1.004 1119 V HN 0.970 nan 8.190 nan 0.000 0.424 1120 H N 2.855 121.971 119.070 0.077 0.000 2.823 1120 H HA 0.395 4.951 4.556 -0.000 0.000 0.332 1120 H C -0.678 174.659 175.328 0.014 0.000 0.980 1120 H CA -0.709 55.360 56.048 0.035 0.000 1.286 1120 H CB 2.524 32.278 29.762 -0.012 0.000 1.541 1120 H HN 0.598 nan 8.280 nan 0.000 0.521 1121 K N 4.019 124.451 120.400 0.052 0.000 2.249 1121 K HA 0.496 4.816 4.320 -0.000 0.000 0.280 1121 K C -0.975 175.525 176.600 -0.166 0.000 1.033 1121 K CA -0.270 55.889 56.287 -0.214 0.000 0.946 1121 K CB 0.651 32.970 32.500 -0.302 0.000 1.005 1121 K HN 0.498 nan 8.250 nan 0.000 0.469 1122 L N 4.444 125.528 121.223 -0.231 0.000 2.568 1122 L HA 0.308 4.648 4.340 -0.000 0.000 0.257 1122 L C -2.030 174.736 176.870 -0.173 0.000 1.024 1122 L CA -1.944 52.781 54.840 -0.192 0.000 0.854 1122 L CB 2.317 44.230 42.059 -0.244 0.000 1.460 1122 L HN 0.490 nan 8.230 nan 0.000 0.409 1123 P HA -0.081 nan 4.420 nan 0.000 0.217 1123 P C -1.172 176.094 177.300 -0.057 0.000 1.151 1123 P CA 1.301 64.393 63.100 -0.013 0.000 0.828 1123 P CB 0.098 31.859 31.700 0.103 0.000 0.788 1124 Y N -2.880 117.180 120.300 -0.401 0.000 2.609 1124 Y HA 0.778 5.328 4.550 -0.000 0.000 0.336 1124 Y C -1.830 173.904 175.900 -0.278 0.000 1.129 1124 Y CA -2.266 55.604 58.100 -0.384 0.000 1.040 1124 Y CB 0.707 38.735 38.460 -0.720 0.000 1.310 1124 Y HN -0.094 nan 8.280 nan 0.000 0.460 1125 A N 3.838 126.514 122.820 -0.240 0.000 2.488 1125 A HA 0.761 5.081 4.320 -0.000 0.000 0.298 1125 A C -1.304 176.188 177.584 -0.153 0.000 1.044 1125 A CA -0.672 51.173 52.037 -0.321 0.000 0.693 1125 A CB 1.062 19.934 19.000 -0.215 0.000 1.272 1125 A HN 1.224 nan 8.150 nan 0.000 0.402 1126 I N -0.896 119.537 120.570 -0.229 0.000 2.750 1126 I HA 0.989 5.159 4.170 -0.000 0.000 0.308 1126 I C -0.067 175.965 176.117 -0.141 0.000 1.016 1126 I CA -0.723 60.475 61.300 -0.169 0.000 1.098 1126 I CB 1.956 39.810 38.000 -0.242 0.000 1.279 1126 I HN 1.061 nan 8.210 nan 0.000 0.454 1127 A N 2.569 125.350 122.820 -0.065 0.000 2.588 1127 A HA 0.873 5.193 4.320 -0.000 0.000 0.309 1127 A C -0.117 177.469 177.584 0.003 0.000 1.173 1127 A CA -0.335 51.695 52.037 -0.012 0.000 0.631 1127 A CB 0.411 19.402 19.000 -0.016 0.000 1.364 1127 A HN 2.297 nan 8.150 nan 0.000 0.526 1128 G N -1.029 107.777 108.800 0.010 0.000 2.785 1128 G HA2 0.202 4.162 3.960 -0.000 0.000 0.685 1128 G HA3 0.202 4.162 3.960 -0.000 0.000 0.685 1128 G C 1.006 175.911 174.900 0.008 0.000 1.480 1128 G CA 0.810 45.916 45.100 0.011 0.000 0.915 1128 G HN 2.391 nan 8.290 nan 0.000 0.576 1129 S N 0.194 115.900 115.700 0.010 0.000 2.380 1129 S HA -0.123 4.347 4.470 -0.000 0.000 0.229 1129 S C 2.508 177.083 174.600 -0.043 0.000 1.050 1129 S CA 2.672 60.871 58.200 -0.003 0.000 1.100 1129 S CB -0.781 62.438 63.200 0.032 0.000 0.984 1129 S HN 2.384 nan 8.310 nan 0.000 0.434 1130 G N 0.255 109.068 108.800 0.021 0.000 3.155 1130 G HA2 0.181 4.141 3.960 -0.000 0.000 0.213 1130 G HA3 0.181 4.141 3.960 -0.000 0.000 0.213 1130 G C 1.384 176.279 174.900 -0.009 0.000 1.196 1130 G CA 0.662 45.795 45.100 0.055 0.000 0.846 1130 G HN 0.775 nan 8.290 nan 0.000 0.516 1131 S N 0.482 116.164 115.700 -0.029 0.000 2.406 1131 S HA -0.168 4.302 4.470 -0.000 0.000 0.228 1131 S C 2.407 177.086 174.600 0.132 0.000 1.020 1131 S CA 1.635 59.868 58.200 0.055 0.000 0.965 1131 S CB -0.839 62.409 63.200 0.080 0.000 0.798 1131 S HN 0.357 nan 8.310 nan 0.000 0.488 1132 T N 0.668 115.136 114.554 -0.143 0.000 2.760 1132 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 1132 T C 1.134 175.752 174.700 -0.137 0.000 1.047 1132 T CA 1.357 63.295 62.100 -0.270 0.000 1.139 1132 T CB -0.872 67.645 68.868 -0.584 0.000 0.855 1132 T HN 0.479 nan 8.240 nan 0.000 0.471 1133 F N 1.355 121.405 119.950 0.166 0.000 2.789 1133 F HA 0.396 4.923 4.527 -0.000 0.000 0.300 1133 F C 1.850 177.736 175.800 0.143 0.000 1.132 1133 F CA -0.974 57.084 58.000 0.097 0.000 1.404 1133 F CB -0.492 38.566 39.000 0.097 0.000 1.114 1133 F HN 0.319 nan 8.300 nan 0.000 0.584 1134 I N -5.348 115.414 120.570 0.320 0.000 4.147 1134 I HA 0.163 4.333 4.170 -0.000 0.000 0.329 1134 I C 1.133 177.392 176.117 0.237 0.000 1.424 1134 I CA -0.145 61.319 61.300 0.273 0.000 1.127 1134 I CB -0.678 37.450 38.000 0.213 0.000 1.128 1134 I HN -0.144 nan 8.210 nan 0.000 0.417 1135 Y N 3.000 123.365 120.300 0.107 0.000 2.256 1135 Y HA -0.083 4.467 4.550 -0.000 0.000 0.288 1135 Y C 2.633 178.604 175.900 0.119 0.000 1.155 1135 Y CA 2.116 60.274 58.100 0.097 0.000 1.203 1135 Y CB -0.602 37.879 38.460 0.034 0.000 0.980 1135 Y HN 0.313 nan 8.280 nan 0.000 0.530 1136 G N -1.493 107.469 108.800 0.270 0.000 2.424 1136 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.214 1136 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.214 1136 G C 1.538 176.563 174.900 0.207 0.000 1.202 1136 G CA 0.826 46.047 45.100 0.201 0.000 0.793 1136 G HN 0.423 nan 8.290 nan 0.000 0.534 1137 Y N 1.103 121.467 120.300 0.106 0.000 2.165 1137 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 1137 Y C 2.875 178.841 175.900 0.111 0.000 1.155 1137 Y CA 1.249 59.399 58.100 0.083 0.000 1.164 1137 Y CB -0.645 37.848 38.460 0.056 0.000 0.978 1137 Y HN 0.262 nan 8.280 nan 0.000 0.513 1138 C N -0.087 119.243 119.300 0.051 0.000 2.462 1138 C HA -0.169 4.291 4.460 -0.000 0.000 0.278 1138 C C 2.504 177.537 174.990 0.072 0.000 1.253 1138 C CA 1.470 60.519 59.018 0.051 0.000 1.713 1138 C CB -1.280 26.555 27.740 0.158 0.000 2.049 1138 C HN 0.660 nan 8.230 nan 0.000 0.477 1139 D N 0.185 120.677 120.400 0.154 0.000 2.221 1139 D HA -0.143 4.497 4.640 -0.000 0.000 0.204 1139 D C 2.284 178.634 176.300 0.083 0.000 0.982 1139 D CA 1.156 55.259 54.000 0.172 0.000 0.857 1139 D CB 0.047 40.951 40.800 0.174 0.000 0.934 1139 D HN 0.270 nan 8.370 nan 0.000 0.475 1140 K N -0.207 120.207 120.400 0.024 0.000 2.137 1140 K HA 0.050 4.370 4.320 -0.000 0.000 0.202 1140 K C 1.228 177.779 176.600 -0.080 0.000 1.052 1140 K CA 0.603 56.880 56.287 -0.016 0.000 0.961 1140 K CB 0.012 32.511 32.500 -0.001 0.000 0.741 1140 K HN 0.125 nan 8.250 nan 0.000 0.452 1141 N N -0.420 118.184 118.700 -0.159 0.000 2.280 1141 N HA 0.021 4.761 4.740 -0.000 0.000 0.192 1141 N C -0.138 175.270 175.510 -0.171 0.000 1.109 1141 N CA -0.123 52.822 53.050 -0.173 0.000 0.855 1141 N CB 0.138 38.367 38.487 -0.429 0.000 0.974 1141 N HN -0.007 nan 8.380 nan 0.000 0.482 1142 F N 1.427 121.128 119.950 -0.415 0.000 2.399 1142 F HA 0.411 4.938 4.527 -0.000 0.000 0.342 1142 F C 0.241 175.754 175.800 -0.478 0.000 1.106 1142 F CA -0.465 57.033 58.000 -0.837 0.000 1.196 1142 F CB 0.587 38.937 39.000 -1.084 0.000 1.163 1142 F HN -0.243 nan 8.300 nan 0.000 0.547 1143 R N 3.576 123.102 120.500 -1.624 0.000 2.725 1143 R HA 0.251 4.591 4.340 -0.000 0.000 0.277 1143 R C -1.057 174.398 176.300 -1.408 0.000 0.987 1143 R CA -1.049 54.371 56.100 -1.133 0.000 0.901 1143 R CB 2.079 32.026 30.300 -0.590 0.000 1.207 1143 R HN 0.688 nan 8.270 nan 0.000 0.463 1144 E N 0.746 120.531 120.200 -0.692 0.000 2.392 1144 E HA 0.057 4.407 4.350 -0.000 0.000 0.259 1144 E C -0.505 175.963 176.600 -0.220 0.000 1.108 1144 E CA 0.116 56.318 56.400 -0.330 0.000 0.916 1144 E CB 0.396 30.050 29.700 -0.076 0.000 0.989 1144 E HN 0.538 nan 8.360 nan 0.000 0.432 1145 N N 1.195 119.853 118.700 -0.070 0.000 2.738 1145 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 1145 N C -0.742 174.758 175.510 -0.017 0.000 1.047 1145 N CA -0.124 52.917 53.050 -0.015 0.000 0.707 1145 N CB -0.826 37.641 38.487 -0.034 0.000 0.937 1145 N HN 0.359 nan 8.380 nan 0.000 0.545 1146 M N 0.154 119.750 119.600 -0.006 0.000 2.202 1146 M HA 0.195 4.675 4.480 -0.000 0.000 0.316 1146 M C 1.173 177.572 176.300 0.166 0.000 1.138 1146 M CA -0.285 55.003 55.300 -0.019 0.000 1.151 1146 M CB 0.637 33.144 32.600 -0.155 0.000 1.422 1146 M HN 0.194 nan 8.290 nan 0.000 0.471 1147 S N 0.144 115.899 115.700 0.091 0.000 2.624 1147 S HA 0.193 4.663 4.470 -0.000 0.000 0.263 1147 S C 0.788 175.474 174.600 0.143 0.000 1.287 1147 S CA -0.835 57.464 58.200 0.164 0.000 0.990 1147 S CB 1.440 64.682 63.200 0.069 0.000 0.950 1147 S HN 0.809 nan 8.310 nan 0.000 0.561 1148 K N 1.255 121.800 120.400 0.242 0.000 2.001 1148 K HA -0.259 4.061 4.320 -0.000 0.000 0.214 1148 K C 2.073 178.604 176.600 -0.115 0.000 1.050 1148 K CA 2.200 58.542 56.287 0.091 0.000 0.934 1148 K CB -0.519 32.111 32.500 0.217 0.000 0.718 1148 K HN 0.910 nan 8.250 nan 0.000 0.443 1149 E N 0.010 120.194 120.200 -0.027 0.000 2.347 1149 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 1149 E C 1.622 178.189 176.600 -0.054 0.000 1.008 1149 E CA 1.020 57.398 56.400 -0.036 0.000 0.852 1149 E CB 0.023 29.726 29.700 0.004 0.000 0.783 1149 E HN 0.409 nan 8.360 nan 0.000 0.505 1150 E N 0.290 120.456 120.200 -0.057 0.000 2.106 1150 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 1150 E C 1.646 178.202 176.600 -0.073 0.000 0.984 1150 E CA 1.679 58.048 56.400 -0.052 0.000 0.806 1150 E CB 0.057 29.721 29.700 -0.060 0.000 0.750 1150 E HN 0.329 nan 8.360 nan 0.000 0.458 1151 T N 0.308 114.752 114.554 -0.184 0.000 2.851 1151 T HA -0.074 4.276 4.350 -0.000 0.000 0.262 1151 T C 2.033 176.657 174.700 -0.127 0.000 1.043 1151 T CA 0.600 62.572 62.100 -0.212 0.000 1.140 1151 T CB -0.060 68.446 68.868 -0.603 0.000 0.872 1151 T HN -0.035 nan 8.240 nan 0.000 0.446 1152 V N 2.283 122.085 119.914 -0.186 0.000 2.282 1152 V HA -0.221 3.899 4.120 -0.000 0.000 0.249 1152 V C 2.376 178.337 176.094 -0.223 0.000 1.057 1152 V CA 1.884 64.076 62.300 -0.180 0.000 1.032 1152 V CB -0.553 31.195 31.823 -0.125 0.000 0.645 1152 V HN 0.430 nan 8.190 nan 0.000 0.447 1153 D N -0.674 119.633 120.400 -0.155 0.000 2.097 1153 D HA -0.185 4.455 4.640 -0.000 0.000 0.195 1153 D C 1.890 178.154 176.300 -0.060 0.000 0.989 1153 D CA 1.377 55.269 54.000 -0.181 0.000 0.827 1153 D CB -0.407 40.364 40.800 -0.049 0.000 0.966 1153 D HN 0.459 nan 8.370 nan 0.000 0.456 1154 F N 1.284 121.200 119.950 -0.056 0.000 2.154 1154 F HA -0.178 4.349 4.527 0.000 0.000 0.301 1154 F C 2.101 177.905 175.800 0.006 0.000 1.087 1154 F CA 1.166 59.178 58.000 0.020 0.000 1.274 1154 F CB -0.219 38.750 39.000 -0.051 0.000 1.009 1154 F HN -0.097 nan 8.300 nan 0.000 0.485 1155 I N -0.147 120.336 120.570 -0.145 0.000 2.333 1155 I HA -0.234 3.936 4.170 -0.000 0.000 0.246 1155 I C 2.472 178.400 176.117 -0.316 0.000 1.106 1155 I CA 1.110 62.252 61.300 -0.263 0.000 1.411 1155 I CB -0.457 37.453 38.000 -0.149 0.000 1.082 1155 I HN 0.029 nan 8.210 nan 0.000 0.420 1156 K N 0.165 120.329 120.400 -0.393 0.000 2.063 1156 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 1156 K C 2.042 178.428 176.600 -0.356 0.000 1.048 1156 K CA 1.812 57.802 56.287 -0.496 0.000 0.928 1156 K CB -0.114 31.954 32.500 -0.719 0.000 0.713 1156 K HN 0.430 nan 8.250 nan 0.000 0.442 1157 H N -1.250 117.710 119.070 -0.184 0.000 2.307 1157 H HA -0.005 4.551 4.556 -0.000 0.000 0.303 1157 H C 2.329 177.527 175.328 -0.216 0.000 1.073 1157 H CA 1.465 57.420 56.048 -0.156 0.000 1.338 1157 H CB 0.092 29.841 29.762 -0.022 0.000 1.389 1157 H HN 0.091 nan 8.280 nan 0.000 0.503 1158 S N 0.416 116.092 115.700 -0.039 0.000 2.374 1158 S HA -0.146 4.324 4.470 -0.000 0.000 0.227 1158 S C 2.074 176.620 174.600 -0.090 0.000 1.037 1158 S CA 1.109 59.273 58.200 -0.060 0.000 1.024 1158 S CB -0.206 62.819 63.200 -0.292 0.000 0.861 1158 S HN 0.267 nan 8.310 nan 0.000 0.456 1159 L N 1.157 122.286 121.223 -0.157 0.000 2.270 1159 L HA -0.006 4.334 4.340 -0.000 0.000 0.210 1159 L C 2.687 179.449 176.870 -0.181 0.000 1.104 1159 L CA 0.998 55.739 54.840 -0.166 0.000 0.804 1159 L CB -0.639 41.280 42.059 -0.233 0.000 0.937 1159 L HN 0.424 nan 8.230 nan 0.000 0.450 1160 S N -0.340 115.265 115.700 -0.158 0.000 2.370 1160 S HA -0.237 4.233 4.470 -0.000 0.000 0.226 1160 S C 1.954 176.550 174.600 -0.007 0.000 1.033 1160 S CA 1.128 59.321 58.200 -0.012 0.000 1.011 1160 S CB -0.094 63.147 63.200 0.070 0.000 0.852 1160 S HN 0.387 nan 8.310 nan 0.000 0.457 1161 Q N 1.311 121.089 119.800 -0.036 0.000 1.969 1161 Q HA 0.131 4.471 4.340 -0.000 0.000 0.198 1161 Q C 2.815 178.904 176.000 0.149 0.000 0.978 1161 Q CA 1.542 57.365 55.803 0.033 0.000 0.830 1161 Q CB -1.362 27.419 28.738 0.072 0.000 0.896 1161 Q HN 0.684 nan 8.270 nan 0.000 0.431 1162 A N 1.078 124.014 122.820 0.194 0.000 1.985 1162 A HA -0.238 4.082 4.320 -0.000 0.000 0.223 1162 A C 2.125 179.834 177.584 0.210 0.000 1.189 1162 A CA 1.839 54.043 52.037 0.279 0.000 0.658 1162 A CB -0.864 18.231 19.000 0.158 0.000 0.820 1162 A HN 0.379 nan 8.150 nan 0.000 0.464 1163 I N -1.565 119.045 120.570 0.067 0.000 2.584 1163 I HA -0.134 4.036 4.170 -0.000 0.000 0.255 1163 I C 2.376 178.478 176.117 -0.025 0.000 1.145 1163 I CA 1.316 62.641 61.300 0.042 0.000 1.462 1163 I CB -0.186 37.835 38.000 0.035 0.000 1.102 1163 I HN 0.386 nan 8.210 nan 0.000 0.433 1164 K N 1.056 121.358 120.400 -0.163 0.000 2.009 1164 K HA -0.215 4.105 4.320 -0.000 0.000 0.210 1164 K C 1.863 178.129 176.600 -0.556 0.000 1.049 1164 K CA 2.151 58.154 56.287 -0.473 0.000 0.929 1164 K CB -0.251 31.758 32.500 -0.818 0.000 0.714 1164 K HN 0.286 nan 8.250 nan 0.000 0.440 1165 W N 0.437 121.656 121.300 -0.134 0.000 2.737 1165 W HA 0.108 4.768 4.660 -0.000 0.000 0.262 1165 W C 0.279 176.618 176.519 -0.300 0.000 1.282 1165 W CA -0.625 56.495 57.345 -0.376 0.000 1.386 1165 W CB 0.155 29.136 29.460 -0.799 0.000 1.099 1165 W HN 0.097 nan 8.180 nan 0.000 0.621 1166 D N -1.012 119.501 120.400 0.188 0.000 2.168 1166 D HA 0.323 4.963 4.640 -0.000 0.000 0.246 1166 D C 1.174 177.561 176.300 0.145 0.000 1.050 1166 D CA -0.070 54.109 54.000 0.298 0.000 0.857 1166 D CB 1.706 42.770 40.800 0.441 0.000 1.169 1166 D HN -0.022 nan 8.370 nan 0.000 0.453 1167 G N 0.909 109.789 108.800 0.134 0.000 2.662 1167 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.212 1167 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.212 1167 G C 0.981 175.925 174.900 0.074 0.000 1.141 1167 G CA -0.123 45.025 45.100 0.080 0.000 0.797 1167 G HN 0.460 nan 8.290 nan 0.000 0.531 1168 S N 0.397 116.156 115.700 0.097 0.000 2.605 1168 S HA 0.341 4.811 4.470 -0.000 0.000 0.217 1168 S C 0.434 175.074 174.600 0.067 0.000 0.958 1168 S CA -0.171 58.074 58.200 0.076 0.000 0.919 1168 S CB 0.260 63.508 63.200 0.080 0.000 0.780 1168 S HN 0.180 nan 8.310 nan 0.000 0.507 1169 S N 0.013 115.758 115.700 0.075 0.000 2.569 1169 S HA 0.870 5.340 4.470 -0.000 0.000 0.280 1169 S C 0.166 174.794 174.600 0.046 0.000 1.111 1169 S CA -0.430 57.805 58.200 0.058 0.000 0.887 1169 S CB 2.160 65.407 63.200 0.079 0.000 1.095 1169 S HN 0.527 nan 8.310 nan 0.000 0.476 1170 G N -0.050 108.766 108.800 0.027 0.000 2.350 1170 G HA2 0.563 4.523 3.960 -0.000 0.000 0.276 1170 G HA3 0.563 4.523 3.960 -0.000 0.000 0.276 1170 G C -0.021 174.903 174.900 0.041 0.000 1.313 1170 G CA 0.305 45.433 45.100 0.047 0.000 0.903 1170 G HN 1.843 nan 8.290 nan 0.000 0.490 1171 G N -1.970 106.882 108.800 0.087 0.000 2.488 1171 G HA2 0.343 4.303 3.960 -0.000 0.000 0.237 1171 G HA3 0.343 4.303 3.960 -0.000 0.000 0.237 1171 G C 0.678 175.670 174.900 0.152 0.000 1.209 1171 G CA 1.292 46.447 45.100 0.091 0.000 0.929 1171 G HN 2.352 nan 8.290 nan 0.000 0.578 1172 V N -1.088 118.888 119.914 0.102 0.000 3.134 1172 V HA 0.798 4.918 4.120 -0.000 0.000 0.313 1172 V C 0.936 176.992 176.094 -0.064 0.000 1.069 1172 V CA -0.917 61.438 62.300 0.092 0.000 1.048 1172 V CB 1.511 33.370 31.823 0.061 0.000 1.119 1172 V HN 0.903 nan 8.190 nan 0.000 0.461 1173 I N 2.089 122.583 120.570 -0.127 0.000 2.312 1173 I HA 0.493 4.663 4.170 -0.000 0.000 0.290 1173 I C 0.336 176.416 176.117 -0.061 0.000 1.008 1173 I CA -0.313 60.882 61.300 -0.175 0.000 1.226 1173 I CB 1.097 38.922 38.000 -0.292 0.000 1.371 1173 I HN 0.650 nan 8.210 nan 0.000 0.468 1174 R N 6.539 127.004 120.500 -0.058 0.000 2.368 1174 R HA 0.707 5.047 4.340 -0.000 0.000 0.302 1174 R C -0.656 175.624 176.300 -0.034 0.000 1.002 1174 R CA -0.341 55.738 56.100 -0.034 0.000 0.929 1174 R CB 1.684 31.971 30.300 -0.022 0.000 1.073 1174 R HN 0.548 nan 8.270 nan 0.000 0.464 1175 M N 1.494 121.079 119.600 -0.025 0.000 2.690 1175 M HA 0.534 5.014 4.480 -0.000 0.000 0.302 1175 M C -1.257 174.975 176.300 -0.114 0.000 1.234 1175 M CA -1.130 54.139 55.300 -0.052 0.000 0.853 1175 M CB 2.738 35.331 32.600 -0.012 0.000 1.748 1175 M HN 0.217 nan 8.290 nan 0.000 0.469 1176 V N 2.025 121.835 119.914 -0.173 0.000 2.567 1176 V HA 0.369 4.489 4.120 -0.000 0.000 0.298 1176 V C -0.904 175.039 176.094 -0.252 0.000 1.047 1176 V CA -0.815 61.295 62.300 -0.316 0.000 0.880 1176 V CB 2.012 33.464 31.823 -0.619 0.000 1.009 1176 V HN 0.608 nan 8.190 nan 0.000 0.429 1177 V N 6.173 125.973 119.914 -0.191 0.000 2.383 1177 V HA 0.449 4.569 4.120 -0.000 0.000 0.275 1177 V C -0.429 175.600 176.094 -0.107 0.000 1.036 1177 V CA -0.514 61.731 62.300 -0.092 0.000 0.889 1177 V CB 1.481 33.287 31.823 -0.028 0.000 0.985 1177 V HN 0.536 nan 8.190 nan 0.000 0.459 1178 L N 6.382 127.573 121.223 -0.054 0.000 2.301 1178 L HA 0.647 4.987 4.340 -0.000 0.000 0.278 1178 L C 0.440 177.193 176.870 -0.194 0.000 1.022 1178 L CA 0.395 55.199 54.840 -0.060 0.000 0.854 1178 L CB 1.157 43.238 42.059 0.036 0.000 1.226 1178 L HN 0.969 nan 8.230 nan 0.000 0.429 1179 T N -1.286 113.073 114.554 -0.324 0.000 2.742 1179 T HA 0.691 5.041 4.350 -0.000 0.000 0.282 1179 T C 1.115 175.406 174.700 -0.682 0.000 1.025 1179 T CA -0.114 61.547 62.100 -0.733 0.000 1.020 1179 T CB 1.292 69.923 68.868 -0.394 0.000 1.317 1179 T HN 0.236 nan 8.240 nan 0.000 0.538 1180 A N 0.310 122.734 122.820 -0.659 0.000 1.902 1180 A HA 0.246 4.566 4.320 -0.000 0.000 0.217 1180 A C 2.415 180.002 177.584 0.004 0.000 1.181 1180 A CA 1.883 53.911 52.037 -0.015 0.000 0.623 1180 A CB -1.498 17.582 19.000 0.133 0.000 0.818 1180 A HN 1.290 nan 8.150 nan 0.000 0.443 1181 A N -1.836 120.950 122.820 -0.057 0.000 2.206 1181 A HA 0.461 4.781 4.320 -0.000 0.000 0.211 1181 A C 1.318 178.899 177.584 -0.004 0.000 1.158 1181 A CA 1.531 53.559 52.037 -0.015 0.000 0.761 1181 A CB -0.749 18.237 19.000 -0.022 0.000 0.801 1181 A HN 1.953 nan 8.150 nan 0.000 0.473 1182 G N -2.518 106.272 108.800 -0.016 0.000 2.302 1182 G HA2 0.248 4.207 3.960 -0.000 0.000 0.276 1182 G HA3 0.248 4.207 3.960 -0.000 0.000 0.276 1182 G C -1.168 173.735 174.900 0.005 0.000 1.316 1182 G CA -0.283 44.829 45.100 0.020 0.000 0.988 1182 G HN 0.579 nan 8.290 nan 0.000 0.479 1183 V N 1.205 121.138 119.914 0.031 0.000 2.370 1183 V HA 0.638 4.758 4.120 -0.000 0.000 0.283 1183 V C 0.124 176.200 176.094 -0.030 0.000 1.023 1183 V CA -0.254 62.046 62.300 0.000 0.000 0.857 1183 V CB 1.366 33.250 31.823 0.102 0.000 0.985 1183 V HN 0.747 nan 8.190 nan 0.000 0.443 1184 E N 5.082 125.234 120.200 -0.080 0.000 2.191 1184 E HA 0.441 4.791 4.350 -0.000 0.000 0.263 1184 E C -0.582 175.951 176.600 -0.112 0.000 0.881 1184 E CA -0.809 55.551 56.400 -0.068 0.000 0.757 1184 E CB 1.301 30.975 29.700 -0.044 0.000 1.147 1184 E HN 0.553 nan 8.360 nan 0.000 0.414 1185 R N 4.295 124.739 120.500 -0.093 0.000 2.297 1185 R HA 0.427 4.767 4.340 -0.000 0.000 0.308 1185 R C -0.425 175.823 176.300 -0.086 0.000 1.029 1185 R CA -0.309 55.727 56.100 -0.107 0.000 0.929 1185 R CB 0.783 31.043 30.300 -0.067 0.000 1.046 1185 R HN 0.480 nan 8.270 nan 0.000 0.461 1186 L N 4.372 125.547 121.223 -0.080 0.000 2.330 1186 L HA 0.652 4.992 4.340 -0.000 0.000 0.271 1186 L C -0.350 176.452 176.870 -0.114 0.000 1.013 1186 L CA -0.986 53.806 54.840 -0.080 0.000 0.816 1186 L CB 1.880 43.979 42.059 0.066 0.000 1.287 1186 L HN 0.579 nan 8.230 nan 0.000 0.435 1187 I N 0.836 121.227 120.570 -0.299 0.000 2.644 1187 I HA 0.427 4.597 4.170 -0.000 0.000 0.291 1187 I C -1.733 173.933 176.117 -0.751 0.000 1.180 1187 I CA -0.199 60.876 61.300 -0.376 0.000 1.040 1187 I CB 2.115 39.874 38.000 -0.402 0.000 1.255 1187 I HN 0.342 nan 8.210 nan 0.000 0.422 1188 F N 6.461 126.153 119.950 -0.430 0.000 2.507 1188 F HA 0.529 5.056 4.527 -0.000 0.000 0.325 1188 F C -0.722 174.917 175.800 -0.268 0.000 1.116 1188 F CA -0.479 57.323 58.000 -0.330 0.000 0.930 1188 F CB 1.528 40.449 39.000 -0.131 0.000 1.146 1188 F HN 0.251 nan 8.300 nan 0.000 0.447 1189 Y N 2.767 123.211 120.300 0.239 0.000 2.374 1189 Y HA 0.329 4.878 4.550 -0.000 0.000 0.322 1189 Y C -1.551 174.466 175.900 0.194 0.000 1.275 1189 Y CA -2.144 56.072 58.100 0.193 0.000 1.307 1189 Y CB 0.104 38.601 38.460 0.061 0.000 1.282 1189 Y HN 0.355 nan 8.280 nan 0.000 0.509 1190 P HA -0.134 nan 4.420 nan 0.000 0.215 1190 P C 0.500 177.598 177.300 -0.337 0.000 1.153 1190 P CA 1.786 64.678 63.100 -0.347 0.000 0.853 1190 P CB 0.213 31.824 31.700 -0.149 0.000 0.788 1191 D N -1.291 119.051 120.400 -0.097 0.000 2.357 1191 D HA -0.186 4.454 4.640 -0.000 0.000 0.216 1191 D C 1.845 178.107 176.300 -0.063 0.000 0.973 1191 D CA 0.987 54.937 54.000 -0.082 0.000 0.912 1191 D CB -0.118 40.662 40.800 -0.034 0.000 0.900 1191 D HN 0.392 nan 8.370 nan 0.000 0.501 1192 E N -1.147 119.041 120.200 -0.020 0.000 2.152 1192 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 1192 E C 1.581 178.204 176.600 0.039 0.000 0.934 1192 E CA -0.114 56.323 56.400 0.061 0.000 0.869 1192 E CB -0.019 29.805 29.700 0.206 0.000 0.842 1192 E HN 0.449 nan 8.360 nan 0.000 0.472 1193 Y N 0.350 120.667 120.300 0.028 0.000 2.516 1193 Y HA 0.269 4.819 4.550 -0.000 0.000 0.291 1193 Y C 1.464 177.334 175.900 -0.049 0.000 1.131 1193 Y CA 0.565 58.642 58.100 -0.038 0.000 1.281 1193 Y CB -0.172 38.251 38.460 -0.063 0.000 1.013 1193 Y HN -0.008 nan 8.280 nan 0.000 0.554 1194 E N 0.225 120.202 120.200 -0.372 0.000 2.158 1194 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 1194 E C 1.069 177.592 176.600 -0.128 0.000 0.982 1194 E CA 0.615 56.853 56.400 -0.271 0.000 0.823 1194 E CB -0.009 29.468 29.700 -0.373 0.000 0.766 1194 E HN 0.330 nan 8.360 nan 0.000 0.468 1195 Q N 0.801 120.542 119.800 -0.097 0.000 2.292 1195 Q HA 0.150 4.490 4.340 -0.000 0.000 0.235 1195 Q C -0.606 175.390 176.000 -0.006 0.000 0.910 1195 Q CA 0.268 56.042 55.803 -0.049 0.000 0.952 1195 Q CB -0.165 28.551 28.738 -0.036 0.000 1.089 1195 Q HN 0.127 nan 8.270 nan 0.000 0.431 1196 L N 0.000 121.227 121.223 0.007 0.000 2.949 1196 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1196 L CA 0.000 54.877 54.840 0.062 0.000 0.813 1196 L CB 0.000 42.147 42.059 0.147 0.000 0.961 1196 L HN 0.000 nan 8.230 nan 0.000 0.502