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 3l5q_1_D 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 0.028 0.000 1.274 1001 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1001 A CB 0.000 19.014 19.000 0.023 0.000 0.831 1002 S N 0.168 115.877 115.700 0.016 0.000 2.465 1002 S HA 0.512 4.982 4.470 0.000 0.000 0.186 1002 S C -1.125 173.469 174.600 -0.010 0.000 0.839 1002 S CA 0.153 58.361 58.200 0.013 0.000 1.037 1002 S CB -0.431 62.785 63.200 0.026 0.000 1.407 1002 S HN 1.569 nan 8.310 nan 0.000 0.396 1003 I N 1.713 122.276 120.570 -0.012 0.000 2.934 1003 I HA 0.886 5.056 4.170 0.000 0.000 0.306 1003 I C -0.821 175.281 176.117 -0.025 0.000 1.110 1003 I CA -1.298 59.990 61.300 -0.020 0.000 1.019 1003 I CB 2.297 40.292 38.000 -0.009 0.000 1.227 1003 I HN 0.622 nan 8.210 nan 0.000 0.434 1004 M N 3.257 122.845 119.600 -0.020 0.000 2.682 1004 M HA 0.915 5.395 4.480 0.000 0.000 0.272 1004 M C -2.077 174.235 176.300 0.020 0.000 1.232 1004 M CA -0.586 54.712 55.300 -0.003 0.000 0.849 1004 M CB 2.408 35.010 32.600 0.003 0.000 1.695 1004 M HN 0.862 nan 8.290 nan 0.000 0.481 1005 A N 1.468 124.318 122.820 0.050 0.000 2.455 1005 A HA 0.828 5.148 4.320 0.000 0.000 0.300 1005 A C -1.586 176.068 177.584 0.117 0.000 1.040 1005 A CA -0.703 51.375 52.037 0.068 0.000 0.697 1005 A CB 2.013 21.044 19.000 0.052 0.000 1.265 1005 A HN 0.785 nan 8.150 nan 0.000 0.407 1006 V N 1.561 121.558 119.914 0.138 0.000 2.656 1006 V HA 0.741 4.861 4.120 0.000 0.000 0.307 1006 V C 0.387 176.615 176.094 0.224 0.000 1.051 1006 V CA -0.255 62.160 62.300 0.193 0.000 0.893 1006 V CB 2.077 34.033 31.823 0.223 0.000 0.999 1006 V HN 1.147 nan 8.190 nan 0.000 0.426 1007 T N 1.322 116.051 114.554 0.290 0.000 2.929 1007 T HA 0.889 5.239 4.350 0.000 0.000 0.284 1007 T C -0.608 174.381 174.700 0.481 0.000 1.014 1007 T CA -0.394 61.923 62.100 0.361 0.000 1.051 1007 T CB 1.830 70.841 68.868 0.239 0.000 1.028 1007 T HN 0.839 nan 8.240 nan 0.000 0.485 1008 F N -0.820 119.169 119.950 0.066 0.000 3.262 1008 F HA 0.641 5.168 4.527 0.000 0.000 0.327 1008 F C 1.131 176.943 175.800 0.021 0.000 1.206 1008 F CA -1.861 56.150 58.000 0.018 0.000 0.930 1008 F CB 0.795 39.786 39.000 -0.016 0.000 1.513 1008 F HN 0.652 nan 8.300 nan 0.000 0.519 1009 K N -0.173 120.170 120.400 -0.094 0.000 2.063 1009 K HA -0.128 4.192 4.320 0.000 0.000 0.208 1009 K C 0.620 176.998 176.600 -0.369 0.000 1.048 1009 K CA 2.492 58.675 56.287 -0.172 0.000 0.928 1009 K CB -0.357 32.111 32.500 -0.054 0.000 0.713 1009 K HN 0.630 nan 8.250 nan 0.000 0.442 1010 D N -1.279 118.612 120.400 -0.847 0.000 2.367 1010 D HA 0.156 4.796 4.640 0.000 0.000 0.207 1010 D C 0.845 176.682 176.300 -0.771 0.000 1.034 1010 D CA 0.860 54.432 54.000 -0.714 0.000 0.861 1010 D CB 1.363 41.824 40.800 -0.565 0.000 0.943 1010 D HN 0.477 nan 8.370 nan 0.000 0.515 1011 G N -0.484 107.726 108.800 -0.984 0.000 2.520 1011 G HA2 0.232 4.192 3.960 0.000 0.000 0.067 1011 G HA3 0.232 4.192 3.960 0.000 0.000 0.067 1011 G C -1.651 173.282 174.900 0.055 0.000 0.977 1011 G CA 0.131 45.029 45.100 -0.337 0.000 1.152 1011 G HN 0.129 nan 8.290 nan 0.000 0.479 1012 V N 0.668 120.766 119.914 0.306 0.000 3.012 1012 V HA 0.761 4.881 4.120 0.000 0.000 0.307 1012 V C -1.408 174.860 176.094 0.290 0.000 1.166 1012 V CA -0.792 61.727 62.300 0.365 0.000 0.974 1012 V CB 1.855 33.816 31.823 0.231 0.000 1.040 1012 V HN 0.693 nan 8.190 nan 0.000 0.428 1013 I N 5.970 126.637 120.570 0.162 0.000 2.498 1013 I HA 0.477 4.647 4.170 0.000 0.000 0.290 1013 I C -1.283 174.837 176.117 0.005 0.000 1.032 1013 I CA -0.720 60.593 61.300 0.021 0.000 1.073 1013 I CB 1.993 39.936 38.000 -0.095 0.000 1.251 1013 I HN 0.387 nan 8.210 nan 0.000 0.426 1014 L N 4.956 126.156 121.223 -0.039 0.000 2.325 1014 L HA 0.826 5.166 4.340 0.000 0.000 0.278 1014 L C 0.345 177.185 176.870 -0.050 0.000 1.023 1014 L CA -0.045 54.779 54.840 -0.027 0.000 0.811 1014 L CB 1.842 43.885 42.059 -0.027 0.000 1.249 1014 L HN 0.671 nan 8.230 nan 0.000 0.431 1015 G N 0.875 109.654 108.800 -0.036 0.000 2.667 1015 G HA2 0.885 4.845 3.960 0.000 0.000 0.298 1015 G HA3 0.885 4.845 3.960 0.000 0.000 0.298 1015 G C -1.848 173.023 174.900 -0.049 0.000 1.377 1015 G CA -0.134 44.931 45.100 -0.059 0.000 0.964 1015 G HN 0.851 nan 8.290 nan 0.000 0.493 1016 A N 0.915 123.697 122.820 -0.062 0.000 2.586 1016 A HA 0.765 5.085 4.320 0.000 0.000 0.290 1016 A C -0.586 176.953 177.584 -0.076 0.000 1.086 1016 A CA -0.401 51.606 52.037 -0.051 0.000 0.665 1016 A CB 1.228 20.219 19.000 -0.015 0.000 1.279 1016 A HN 0.900 nan 8.150 nan 0.000 0.423 1017 D N -0.612 119.750 120.400 -0.064 0.000 2.453 1017 D HA 0.439 5.079 4.640 0.000 0.000 0.282 1017 D C 0.486 176.768 176.300 -0.032 0.000 1.222 1017 D CA 0.415 54.371 54.000 -0.074 0.000 1.079 1017 D CB 1.091 41.855 40.800 -0.060 0.000 1.128 1017 D HN 0.976 nan 8.370 nan 0.000 0.568 1018 S N -1.928 113.763 115.700 -0.015 0.000 3.025 1018 S HA 0.170 4.640 4.470 0.000 0.000 0.251 1018 S C -0.000 174.607 174.600 0.012 0.000 0.954 1018 S CA -0.856 57.347 58.200 0.006 0.000 1.092 1018 S CB -0.135 63.073 63.200 0.013 0.000 1.079 1018 S HN 0.535 nan 8.310 nan 0.000 0.543 1019 R N 2.355 122.861 120.500 0.010 0.000 2.310 1019 R HA 0.409 4.749 4.340 0.000 0.000 0.316 1019 R C -0.777 175.530 176.300 0.013 0.000 1.004 1019 R CA -0.054 56.050 56.100 0.007 0.000 0.900 1019 R CB 0.772 31.077 30.300 0.008 0.000 1.152 1019 R HN 0.401 nan 8.270 nan 0.000 0.513 1020 T N 0.884 115.446 114.554 0.013 0.000 2.744 1020 T HA 0.274 4.624 4.350 0.000 0.000 0.291 1020 T C 0.259 174.971 174.700 0.020 0.000 0.957 1020 T CA -0.620 61.494 62.100 0.024 0.000 1.002 1020 T CB 1.397 70.285 68.868 0.034 0.000 0.919 1020 T HN 0.535 nan 8.240 nan 0.000 0.468 1021 T N 0.046 114.618 114.554 0.031 0.000 2.823 1021 T HA 0.617 4.967 4.350 0.000 0.000 0.279 1021 T C 0.024 174.765 174.700 0.068 0.000 0.998 1021 T CA -0.781 61.343 62.100 0.040 0.000 0.994 1021 T CB 1.303 70.192 68.868 0.036 0.000 0.960 1021 T HN 0.822 nan 8.240 nan 0.000 0.448 1022 T N 0.868 115.485 114.554 0.105 0.000 2.821 1022 T HA 0.667 5.017 4.350 0.000 0.000 0.307 1022 T C 1.055 175.824 174.700 0.115 0.000 1.034 1022 T CA 0.136 62.297 62.100 0.102 0.000 0.953 1022 T CB 0.274 69.204 68.868 0.103 0.000 0.968 1022 T HN 1.822 nan 8.240 nan 0.000 0.462 1023 G N 3.162 112.013 108.800 0.085 0.000 2.527 1023 G HA2 -0.034 3.926 3.960 0.000 0.000 0.262 1023 G HA3 -0.034 3.926 3.960 0.000 0.000 0.262 1023 G C 0.840 175.793 174.900 0.088 0.000 1.153 1023 G CA 0.001 45.151 45.100 0.082 0.000 0.954 1023 G HN 1.644 nan 8.290 nan 0.000 0.552 1024 A N -0.986 121.897 122.820 0.105 0.000 2.303 1024 A HA 0.610 4.930 4.320 0.000 0.000 0.217 1024 A C 0.632 178.291 177.584 0.126 0.000 1.205 1024 A CA 1.203 53.298 52.037 0.096 0.000 0.875 1024 A CB 0.051 19.101 19.000 0.085 0.000 0.910 1024 A HN 1.487 nan 8.150 nan 0.000 0.501 1025 Y N 0.513 120.828 120.300 0.024 0.000 2.313 1025 Y HA 0.537 5.087 4.550 0.000 0.000 0.332 1025 Y C -0.153 175.763 175.900 0.026 0.000 1.071 1025 Y CA -1.118 56.995 58.100 0.023 0.000 1.169 1025 Y CB 0.560 39.032 38.460 0.020 0.000 1.192 1025 Y HN 0.123 nan 8.280 nan 0.000 0.487 1026 I N 7.606 127.837 120.570 -0.565 0.000 2.294 1026 I HA 0.144 4.314 4.170 0.000 0.000 0.295 1026 I C 0.964 176.722 176.117 -0.599 0.000 1.098 1026 I CA 0.118 61.169 61.300 -0.415 0.000 1.277 1026 I CB 0.736 38.559 38.000 -0.294 0.000 1.434 1026 I HN 0.906 nan 8.210 nan 0.000 0.498 1027 A N 5.346 128.060 122.820 -0.178 0.000 1.968 1027 A HA -0.068 4.252 4.320 0.000 0.000 0.217 1027 A C 0.899 178.496 177.584 0.022 0.000 1.169 1027 A CA 1.096 53.173 52.037 0.068 0.000 0.638 1027 A CB -0.188 18.933 19.000 0.201 0.000 0.812 1027 A HN 0.716 nan 8.150 nan 0.000 0.446 1028 N N -1.452 117.237 118.700 -0.018 0.000 2.397 1028 N HA 0.377 5.117 4.740 0.000 0.000 0.291 1028 N C -0.034 175.463 175.510 -0.021 0.000 1.065 1028 N CA -0.541 52.507 53.050 -0.003 0.000 0.884 1028 N CB 1.146 39.649 38.487 0.027 0.000 1.551 1028 N HN 0.209 nan 8.380 nan 0.000 0.487 1029 R N 1.437 121.925 120.500 -0.019 0.000 2.507 1029 R HA 0.269 4.609 4.340 0.000 0.000 0.298 1029 R C -0.242 176.070 176.300 0.020 0.000 0.999 1029 R CA -0.035 56.060 56.100 -0.009 0.000 1.082 1029 R CB -0.109 30.179 30.300 -0.020 0.000 1.246 1029 R HN 0.256 nan 8.270 nan 0.000 0.553 1030 V N -3.291 116.638 119.914 0.026 0.000 3.172 1030 V HA 0.241 4.361 4.120 0.000 0.000 0.343 1030 V C 0.005 176.122 176.094 0.038 0.000 1.429 1030 V CA -0.720 61.603 62.300 0.039 0.000 1.149 1030 V CB 0.287 32.139 31.823 0.047 0.000 1.106 1030 V HN 0.079 nan 8.190 nan 0.000 0.526 1031 T N 2.223 116.797 114.554 0.034 0.000 2.905 1031 T HA 0.050 4.400 4.350 0.000 0.000 0.299 1031 T C 0.046 174.773 174.700 0.045 0.000 1.024 1031 T CA 1.012 63.136 62.100 0.039 0.000 1.151 1031 T CB 0.515 69.404 68.868 0.036 0.000 0.987 1031 T HN 0.541 nan 8.240 nan 0.000 0.535 1032 D N 2.368 122.803 120.400 0.058 0.000 2.494 1032 D HA 0.132 4.772 4.640 0.000 0.000 0.217 1032 D C 0.944 177.296 176.300 0.087 0.000 1.153 1032 D CA -0.312 53.734 54.000 0.076 0.000 0.954 1032 D CB 0.309 41.166 40.800 0.095 0.000 1.034 1032 D HN 0.392 nan 8.370 nan 0.000 0.518 1033 K N 1.955 122.398 120.400 0.072 0.000 2.487 1033 K HA 0.098 4.418 4.320 0.000 0.000 0.192 1033 K C 0.379 177.041 176.600 0.104 0.000 1.027 1033 K CA 0.186 56.517 56.287 0.073 0.000 1.054 1033 K CB 0.515 33.042 32.500 0.045 0.000 0.824 1033 K HN 0.381 nan 8.250 nan 0.000 0.510 1034 L N 1.991 123.298 121.223 0.140 0.000 2.259 1034 L HA 0.188 4.528 4.340 0.000 0.000 0.288 1034 L C -0.173 176.928 176.870 0.385 0.000 1.051 1034 L CA -0.190 54.791 54.840 0.235 0.000 0.824 1034 L CB 1.127 43.286 42.059 0.166 0.000 1.206 1034 L HN -0.113 nan 8.230 nan 0.000 0.429 1035 T N 3.154 117.919 114.554 0.352 0.000 2.856 1035 T HA 0.383 4.733 4.350 0.000 0.000 0.283 1035 T C -0.324 174.412 174.700 0.060 0.000 1.008 1035 T CA -0.613 61.610 62.100 0.206 0.000 0.997 1035 T CB 2.184 71.133 68.868 0.135 0.000 0.992 1035 T HN 0.435 nan 8.240 nan 0.000 0.454 1036 R N 2.619 122.890 120.500 -0.381 0.000 2.295 1036 R HA 0.465 4.805 4.340 0.000 0.000 0.324 1036 R C 0.473 176.520 176.300 -0.421 0.000 0.968 1036 R CA -0.389 55.136 56.100 -0.958 0.000 0.837 1036 R CB 0.808 30.072 30.300 -1.727 0.000 1.133 1036 R HN 0.566 nan 8.270 nan 0.000 0.450 1037 V N 0.508 120.276 119.914 -0.243 0.000 3.643 1037 V HA 0.359 4.479 4.120 0.000 0.000 0.280 1037 V C -0.242 175.868 176.094 0.027 0.000 1.351 1037 V CA 0.161 62.431 62.300 -0.051 0.000 1.073 1037 V CB -0.678 31.190 31.823 0.075 0.000 0.863 1037 V HN 0.894 nan 8.190 nan 0.000 0.436 1038 H N -1.566 117.389 119.070 -0.191 0.000 3.020 1038 H HA 0.284 4.840 4.556 0.000 0.000 0.303 1038 H C 0.255 175.552 175.328 -0.051 0.000 1.332 1038 H CA -0.139 55.854 56.048 -0.092 0.000 1.282 1038 H CB 1.114 30.864 29.762 -0.019 0.000 1.928 1038 H HN -0.031 nan 8.280 nan 0.000 0.519 1039 D N 1.583 121.759 120.400 -0.373 0.000 2.653 1039 D HA -0.237 4.403 4.640 0.000 0.000 0.199 1039 D C 0.207 176.656 176.300 0.249 0.000 1.042 1039 D CA 2.258 56.227 54.000 -0.053 0.000 0.876 1039 D CB 0.111 40.886 40.800 -0.041 0.000 1.010 1039 D HN 0.469 nan 8.370 nan 0.000 0.473 1040 K N -0.572 120.028 120.400 0.333 0.000 3.045 1040 K HA 0.392 4.712 4.320 0.000 0.000 0.211 1040 K C -0.564 176.299 176.600 0.438 0.000 1.141 1040 K CA -0.090 56.454 56.287 0.428 0.000 1.036 1040 K CB 1.021 33.743 32.500 0.371 0.000 0.851 1040 K HN 0.145 nan 8.250 nan 0.000 0.462 1041 I N 1.107 121.936 120.570 0.431 0.000 2.476 1041 I HA 0.339 4.509 4.170 0.000 0.000 0.281 1041 I C -1.167 175.164 176.117 0.357 0.000 1.040 1041 I CA -0.771 60.749 61.300 0.368 0.000 1.094 1041 I CB 0.832 38.974 38.000 0.236 0.000 1.219 1041 I HN 0.056 nan 8.210 nan 0.000 0.450 1042 W N 5.719 127.110 121.300 0.151 0.000 2.762 1042 W HA 0.678 5.338 4.660 0.000 0.000 0.355 1042 W C -0.003 176.580 176.519 0.106 0.000 1.124 1042 W CA -0.699 56.725 57.345 0.132 0.000 1.141 1042 W CB 1.242 30.763 29.460 0.102 0.000 1.432 1042 W HN 0.502 nan 8.180 nan 0.000 0.586 1043 C N -0.859 118.635 119.300 0.325 0.000 2.719 1043 C HA 0.891 5.351 4.460 0.000 0.000 0.327 1043 C C -0.527 174.537 174.990 0.124 0.000 1.238 1043 C CA -1.048 58.043 59.018 0.122 0.000 1.727 1043 C CB 0.854 28.581 27.740 -0.023 0.000 2.256 1043 C HN 0.617 nan 8.230 nan 0.000 0.489 1044 C N 1.987 121.304 119.300 0.029 0.000 2.319 1044 C HA 0.676 5.136 4.460 0.000 0.000 0.323 1044 C C 0.377 175.369 174.990 0.004 0.000 1.277 1044 C CA -0.347 58.691 59.018 0.034 0.000 1.517 1044 C CB -0.179 27.571 27.740 0.017 0.000 2.206 1044 C HN 0.938 nan 8.230 nan 0.000 0.486 1045 R N 2.036 122.556 120.500 0.034 0.000 2.428 1045 R HA 0.696 5.036 4.340 0.000 0.000 0.294 1045 R C -0.172 176.144 176.300 0.027 0.000 1.000 1045 R CA 0.079 56.198 56.100 0.032 0.000 0.960 1045 R CB 1.586 31.922 30.300 0.060 0.000 1.076 1045 R HN 0.890 nan 8.270 nan 0.000 0.475 1046 S N 0.550 116.265 115.700 0.024 0.000 2.542 1046 S HA 0.726 5.196 4.470 0.000 0.000 0.276 1046 S C -0.280 174.336 174.600 0.028 0.000 1.148 1046 S CA -0.048 58.166 58.200 0.024 0.000 0.886 1046 S CB 1.922 65.130 63.200 0.014 0.000 1.109 1046 S HN 1.042 nan 8.310 nan 0.000 0.458 1047 G N 1.601 110.419 108.800 0.030 0.000 2.384 1047 G HA2 0.179 4.139 3.960 0.000 0.000 0.204 1047 G HA3 0.179 4.139 3.960 0.000 0.000 0.204 1047 G C -0.140 174.782 174.900 0.036 0.000 1.237 1047 G CA -0.278 44.841 45.100 0.032 0.000 1.060 1047 G HN 1.934 nan 8.290 nan 0.000 0.514 1048 S N 0.584 116.306 115.700 0.037 0.000 2.546 1048 S HA 0.460 4.930 4.470 0.000 0.000 0.290 1048 S C 1.735 176.362 174.600 0.044 0.000 1.290 1048 S CA 0.864 59.087 58.200 0.039 0.000 1.069 1048 S CB 0.775 63.997 63.200 0.036 0.000 0.846 1048 S HN 2.074 nan 8.310 nan 0.000 0.495 1049 A N 5.129 127.975 122.820 0.043 0.000 1.969 1049 A HA 0.147 4.467 4.320 0.000 0.000 0.218 1049 A C 2.294 179.906 177.584 0.047 0.000 1.169 1049 A CA 1.509 53.574 52.037 0.047 0.000 0.635 1049 A CB -1.051 17.976 19.000 0.045 0.000 0.810 1049 A HN 1.120 nan 8.150 nan 0.000 0.445 1050 A N -0.263 122.582 122.820 0.041 0.000 2.014 1050 A HA -0.072 4.248 4.320 0.000 0.000 0.218 1050 A C 1.691 179.300 177.584 0.041 0.000 1.163 1050 A CA 1.732 53.791 52.037 0.037 0.000 0.652 1050 A CB -0.317 18.702 19.000 0.031 0.000 0.808 1050 A HN 0.435 nan 8.150 nan 0.000 0.449 1051 D N -0.553 119.874 120.400 0.045 0.000 2.144 1051 D HA -0.071 4.569 4.640 0.000 0.000 0.207 1051 D C 2.425 178.768 176.300 0.071 0.000 0.970 1051 D CA 2.175 56.206 54.000 0.051 0.000 0.853 1051 D CB -0.778 40.051 40.800 0.048 0.000 1.007 1051 D HN 0.543 nan 8.370 nan 0.000 0.469 1052 T N -1.026 113.574 114.554 0.076 0.000 2.788 1052 T HA -0.171 4.179 4.350 0.000 0.000 0.268 1052 T C 1.930 176.696 174.700 0.111 0.000 1.044 1052 T CA 1.131 63.293 62.100 0.103 0.000 1.139 1052 T CB -0.338 68.581 68.868 0.085 0.000 0.867 1052 T HN 0.097 nan 8.240 nan 0.000 0.454 1053 Q N 0.951 120.800 119.800 0.081 0.000 2.050 1053 Q HA 0.044 4.384 4.340 0.000 0.000 0.202 1053 Q C 2.870 178.909 176.000 0.065 0.000 0.980 1053 Q CA 1.544 57.390 55.803 0.072 0.000 0.840 1053 Q CB -0.501 28.269 28.738 0.053 0.000 0.898 1053 Q HN 0.732 nan 8.270 nan 0.000 0.424 1054 A N 0.637 123.490 122.820 0.054 0.000 1.902 1054 A HA -0.190 4.130 4.320 0.000 0.000 0.217 1054 A C 1.999 179.609 177.584 0.043 0.000 1.181 1054 A CA 1.224 53.284 52.037 0.037 0.000 0.623 1054 A CB -0.611 18.406 19.000 0.029 0.000 0.818 1054 A HN 0.313 nan 8.150 nan 0.000 0.443 1055 I N -0.423 120.192 120.570 0.074 0.000 2.163 1055 I HA -0.247 3.923 4.170 0.000 0.000 0.240 1055 I C 3.013 179.156 176.117 0.044 0.000 1.081 1055 I CA 1.067 62.413 61.300 0.077 0.000 1.353 1055 I CB -0.374 37.727 38.000 0.168 0.000 1.054 1055 I HN 0.340 nan 8.210 nan 0.000 0.407 1056 A N 0.420 123.330 122.820 0.150 0.000 1.908 1056 A HA -0.289 4.031 4.320 0.000 0.000 0.218 1056 A C 1.958 179.563 177.584 0.035 0.000 1.181 1056 A CA 2.308 54.430 52.037 0.141 0.000 0.627 1056 A CB -0.776 18.361 19.000 0.228 0.000 0.818 1056 A HN 0.368 nan 8.150 nan 0.000 0.445 1057 D N -0.043 120.381 120.400 0.040 0.000 2.116 1057 D HA -0.162 4.478 4.640 0.000 0.000 0.193 1057 D C 1.748 178.060 176.300 0.020 0.000 0.998 1057 D CA 1.413 55.425 54.000 0.020 0.000 0.836 1057 D CB -0.305 40.502 40.800 0.011 0.000 0.951 1057 D HN 0.547 nan 8.370 nan 0.000 0.449 1058 I N -0.107 120.471 120.570 0.014 0.000 2.617 1058 I HA -0.140 4.030 4.170 0.000 0.000 0.256 1058 I C 2.132 178.333 176.117 0.139 0.000 1.167 1058 I CA 0.278 61.611 61.300 0.055 0.000 1.469 1058 I CB 0.158 38.187 38.000 0.049 0.000 1.098 1058 I HN -0.099 nan 8.210 nan 0.000 0.436 1059 V N 0.482 120.374 119.914 -0.038 0.000 2.591 1059 V HA -0.245 3.875 4.120 0.000 0.000 0.249 1059 V C 2.416 178.491 176.094 -0.031 0.000 1.053 1059 V CA 1.529 63.742 62.300 -0.145 0.000 1.068 1059 V CB -0.453 30.978 31.823 -0.654 0.000 0.689 1059 V HN 0.468 nan 8.190 nan 0.000 0.462 1060 Q N -0.637 119.164 119.800 0.000 0.000 2.135 1060 Q HA -0.271 4.069 4.340 0.000 0.000 0.204 1060 Q C 2.137 178.180 176.000 0.071 0.000 0.981 1060 Q CA 2.349 58.168 55.803 0.026 0.000 0.856 1060 Q CB -0.298 28.450 28.738 0.017 0.000 0.902 1060 Q HN 0.795 nan 8.270 nan 0.000 0.425 1061 Y N -0.144 120.131 120.300 -0.041 0.000 2.092 1061 Y HA -0.262 4.288 4.550 0.000 0.000 0.282 1061 Y C 2.204 178.065 175.900 -0.065 0.000 1.126 1061 Y CA 2.059 60.116 58.100 -0.071 0.000 1.111 1061 Y CB -0.637 37.750 38.460 -0.121 0.000 0.987 1061 Y HN 0.220 nan 8.280 nan 0.000 0.489 1062 H N 0.500 119.539 119.070 -0.051 0.000 2.400 1062 H HA -0.220 4.336 4.556 0.000 0.000 0.295 1062 H C 2.214 177.449 175.328 -0.155 0.000 1.118 1062 H CA 2.320 58.265 56.048 -0.172 0.000 1.256 1062 H CB -0.277 29.467 29.762 -0.030 0.000 1.365 1062 H HN 0.424 nan 8.280 nan 0.000 0.502 1063 L N -0.003 121.218 121.223 -0.003 0.000 2.209 1063 L HA -0.063 4.277 4.340 0.000 0.000 0.207 1063 L C 2.560 179.442 176.870 0.021 0.000 1.094 1063 L CA 0.666 55.491 54.840 -0.026 0.000 0.790 1063 L CB -0.289 41.727 42.059 -0.071 0.000 0.932 1063 L HN 0.228 nan 8.230 nan 0.000 0.447 1064 E N 0.731 120.925 120.200 -0.010 0.000 2.153 1064 E HA -0.263 4.087 4.350 0.000 0.000 0.194 1064 E C 2.154 178.702 176.600 -0.086 0.000 0.988 1064 E CA 1.051 57.446 56.400 -0.009 0.000 0.811 1064 E CB 0.120 29.803 29.700 -0.029 0.000 0.746 1064 E HN 0.274 nan 8.360 nan 0.000 0.466 1065 L N -0.003 121.091 121.223 -0.215 0.000 2.131 1065 L HA -0.060 4.280 4.340 0.000 0.000 0.206 1065 L C 2.086 178.841 176.870 -0.193 0.000 1.087 1065 L CA 1.513 56.189 54.840 -0.273 0.000 0.767 1065 L CB -0.811 40.955 42.059 -0.489 0.000 0.917 1065 L HN 0.232 nan 8.230 nan 0.000 0.441 1066 Y N 0.172 120.349 120.300 -0.205 0.000 2.207 1066 Y HA -0.253 4.297 4.550 0.000 0.000 0.287 1066 Y C 2.309 178.128 175.900 -0.135 0.000 1.156 1066 Y CA 2.311 60.333 58.100 -0.130 0.000 1.182 1066 Y CB -0.645 37.812 38.460 -0.006 0.000 0.979 1066 Y HN 0.212 nan 8.280 nan 0.000 0.521 1067 T N -0.698 113.946 114.554 0.151 0.000 2.708 1067 T HA -0.189 4.161 4.350 0.000 0.000 0.266 1067 T C 2.128 176.800 174.700 -0.046 0.000 1.037 1067 T CA 1.594 63.756 62.100 0.104 0.000 1.146 1067 T CB -0.536 68.438 68.868 0.176 0.000 0.865 1067 T HN 0.328 nan 8.240 nan 0.000 0.435 1068 S N 1.383 117.019 115.700 -0.106 0.000 2.368 1068 S HA -0.203 4.267 4.470 0.000 0.000 0.226 1068 S C 2.254 176.723 174.600 -0.218 0.000 1.044 1068 S CA 1.462 59.575 58.200 -0.144 0.000 1.062 1068 S CB -0.334 62.767 63.200 -0.165 0.000 0.931 1068 S HN 0.600 nan 8.310 nan 0.000 0.440 1069 Q N -0.833 118.718 119.800 -0.416 0.000 1.990 1069 Q HA 0.009 4.349 4.340 0.000 0.000 0.195 1069 Q C 1.755 177.510 176.000 -0.408 0.000 0.977 1069 Q CA 1.196 56.655 55.803 -0.572 0.000 0.828 1069 Q CB -0.261 27.733 28.738 -1.239 0.000 0.896 1069 Q HN 0.605 nan 8.270 nan 0.000 0.447 1070 Y N -0.436 119.681 120.300 -0.305 0.000 2.510 1070 Y HA 0.349 4.899 4.550 0.000 0.000 0.273 1070 Y C 1.212 176.949 175.900 -0.271 0.000 1.119 1070 Y CA 0.381 58.249 58.100 -0.386 0.000 1.286 1070 Y CB 0.365 38.387 38.460 -0.730 0.000 1.061 1070 Y HN 0.307 nan 8.280 nan 0.000 0.542 1071 G N -0.297 108.463 108.800 -0.068 0.000 2.337 1071 G HA2 -0.117 3.843 3.960 0.000 0.000 0.197 1071 G HA3 -0.117 3.843 3.960 0.000 0.000 0.197 1071 G C -0.670 174.338 174.900 0.181 0.000 1.238 1071 G CA -0.644 44.489 45.100 0.055 0.000 1.119 1071 G HN 0.070 nan 8.290 nan 0.000 0.514 1072 T N 2.261 116.914 114.554 0.166 0.000 2.869 1072 T HA 0.595 4.945 4.350 0.000 0.000 0.295 1072 T C -2.480 172.304 174.700 0.140 0.000 0.987 1072 T CA -0.586 61.597 62.100 0.140 0.000 1.109 1072 T CB 1.489 70.430 68.868 0.122 0.000 0.932 1072 T HN 0.556 nan 8.240 nan 0.000 0.518 1073 P HA 0.336 nan 4.420 nan 0.000 0.296 1073 P C -0.128 177.060 177.300 -0.186 0.000 1.306 1073 P CA -0.775 62.157 63.100 -0.280 0.000 0.818 1073 P CB 0.705 32.038 31.700 -0.612 0.000 0.969 1074 S N 1.239 116.859 115.700 -0.133 0.000 2.573 1074 S HA 0.029 4.499 4.470 0.000 0.000 0.277 1074 S C 1.171 175.725 174.600 -0.076 0.000 1.346 1074 S CA 0.032 58.191 58.200 -0.068 0.000 1.034 1074 S CB -0.300 62.877 63.200 -0.039 0.000 0.879 1074 S HN 0.455 nan 8.310 nan 0.000 0.528 1075 T N 1.004 115.563 114.554 0.007 0.000 2.788 1075 T HA -0.152 4.198 4.350 0.000 0.000 0.268 1075 T C 1.626 176.315 174.700 -0.019 0.000 1.044 1075 T CA 1.587 63.725 62.100 0.065 0.000 1.139 1075 T CB -0.562 68.418 68.868 0.187 0.000 0.867 1075 T HN 0.851 nan 8.240 nan 0.000 0.454 1076 E N 0.453 120.629 120.200 -0.040 0.000 2.114 1076 E HA -0.226 4.124 4.350 0.000 0.000 0.199 1076 E C 2.038 178.448 176.600 -0.317 0.000 1.008 1076 E CA 1.610 57.839 56.400 -0.286 0.000 0.810 1076 E CB -0.110 29.537 29.700 -0.087 0.000 0.739 1076 E HN 0.405 nan 8.360 nan 0.000 0.456 1077 T N 0.122 114.545 114.554 -0.218 0.000 2.812 1077 T HA -0.047 4.303 4.350 0.000 0.000 0.264 1077 T C 1.783 176.349 174.700 -0.223 0.000 1.042 1077 T CA 1.107 63.062 62.100 -0.241 0.000 1.140 1077 T CB -0.268 68.389 68.868 -0.352 0.000 0.870 1077 T HN 0.365 nan 8.240 nan 0.000 0.445 1078 A N 1.710 124.423 122.820 -0.178 0.000 1.892 1078 A HA -0.025 4.295 4.320 0.000 0.000 0.218 1078 A C 2.637 180.253 177.584 0.055 0.000 1.188 1078 A CA 2.179 54.182 52.037 -0.057 0.000 0.631 1078 A CB -1.261 17.771 19.000 0.053 0.000 0.822 1078 A HN 0.519 nan 8.150 nan 0.000 0.447 1079 A N -1.129 121.652 122.820 -0.065 0.000 1.883 1079 A HA -0.155 4.165 4.320 0.000 0.000 0.217 1079 A C 2.493 180.037 177.584 -0.066 0.000 1.186 1079 A CA 2.316 54.295 52.037 -0.096 0.000 0.624 1079 A CB -1.120 17.542 19.000 -0.563 0.000 0.822 1079 A HN 0.519 nan 8.150 nan 0.000 0.444 1080 S N -0.899 114.703 115.700 -0.163 0.000 2.383 1080 S HA -0.123 4.347 4.470 0.000 0.000 0.229 1080 S C 1.844 176.392 174.600 -0.087 0.000 1.030 1080 S CA 1.493 59.619 58.200 -0.123 0.000 1.002 1080 S CB -0.417 62.698 63.200 -0.141 0.000 0.829 1080 S HN 0.326 nan 8.310 nan 0.000 0.467 1081 V N 0.820 120.664 119.914 -0.117 0.000 2.548 1081 V HA -0.074 4.046 4.120 0.000 0.000 0.249 1081 V C 1.884 177.886 176.094 -0.153 0.000 1.055 1081 V CA 1.447 63.636 62.300 -0.186 0.000 1.065 1081 V CB -0.776 30.885 31.823 -0.270 0.000 0.681 1081 V HN 0.430 nan 8.190 nan 0.000 0.462 1082 F N 1.284 121.193 119.950 -0.068 0.000 2.060 1082 F HA -0.167 4.360 4.527 0.000 0.000 0.295 1082 F C 2.538 178.330 175.800 -0.014 0.000 1.120 1082 F CA 2.252 60.237 58.000 -0.026 0.000 1.205 1082 F CB -0.680 38.314 39.000 -0.011 0.000 0.986 1082 F HN 0.113 nan 8.300 nan 0.000 0.470 1083 K N 0.300 120.801 120.400 0.169 0.000 2.074 1083 K HA -0.281 4.039 4.320 0.000 0.000 0.209 1083 K C 1.912 178.572 176.600 0.100 0.000 1.048 1083 K CA 2.081 58.430 56.287 0.103 0.000 0.926 1083 K CB -0.381 32.131 32.500 0.019 0.000 0.713 1083 K HN 0.085 nan 8.250 nan 0.000 0.444 1084 E N 0.724 120.949 120.200 0.043 0.000 2.077 1084 E HA -0.081 4.269 4.350 0.000 0.000 0.193 1084 E C 1.925 178.563 176.600 0.064 0.000 0.989 1084 E CA 1.305 57.730 56.400 0.042 0.000 0.800 1084 E CB -0.154 29.527 29.700 -0.030 0.000 0.746 1084 E HN 0.417 nan 8.360 nan 0.000 0.452 1085 L N -0.749 120.493 121.223 0.033 0.000 2.027 1085 L HA -0.223 4.117 4.340 0.000 0.000 0.206 1085 L C 2.547 179.460 176.870 0.072 0.000 1.074 1085 L CA 1.193 56.055 54.840 0.037 0.000 0.745 1085 L CB -0.450 41.617 42.059 0.014 0.000 0.898 1085 L HN 0.264 nan 8.230 nan 0.000 0.433 1086 C N -1.389 117.980 119.300 0.115 0.000 2.429 1086 C HA -0.209 4.251 4.460 0.000 0.000 0.277 1086 C C 2.748 177.801 174.990 0.105 0.000 1.262 1086 C CA 0.510 59.598 59.018 0.116 0.000 1.733 1086 C CB -0.777 27.050 27.740 0.145 0.000 2.010 1086 C HN 0.539 nan 8.230 nan 0.000 0.483 1087 Y N 1.893 122.210 120.300 0.029 0.000 2.184 1087 Y HA -0.081 4.469 4.550 0.000 0.000 0.290 1087 Y C 2.292 178.200 175.900 0.013 0.000 1.129 1087 Y CA 2.005 60.116 58.100 0.018 0.000 1.144 1087 Y CB -0.318 38.147 38.460 0.009 0.000 0.995 1087 Y HN 0.228 nan 8.280 nan 0.000 0.513 1088 E N -0.025 120.171 120.200 -0.006 0.000 2.482 1088 E HA -0.053 4.297 4.350 0.000 0.000 0.196 1088 E C 0.658 177.192 176.600 -0.110 0.000 1.047 1088 E CA 0.446 56.794 56.400 -0.087 0.000 0.869 1088 E CB -0.098 29.635 29.700 0.055 0.000 0.836 1088 E HN 0.304 nan 8.360 nan 0.000 0.520 1089 N N -0.242 118.408 118.700 -0.083 0.000 2.299 1089 N HA 0.019 4.759 4.740 0.000 0.000 0.246 1089 N C 0.416 175.890 175.510 -0.060 0.000 1.254 1089 N CA 0.077 53.093 53.050 -0.056 0.000 0.879 1089 N CB 0.477 38.957 38.487 -0.012 0.000 1.214 1089 N HN 0.179 nan 8.380 nan 0.000 0.510 1090 K N -0.300 120.034 120.400 -0.110 0.000 2.103 1090 K HA -0.097 4.223 4.320 0.000 0.000 0.207 1090 K C 0.657 177.227 176.600 -0.051 0.000 1.048 1090 K CA 1.288 57.529 56.287 -0.076 0.000 0.930 1090 K CB 0.006 32.436 32.500 -0.117 0.000 0.716 1090 K HN -0.132 nan 8.250 nan 0.000 0.444 1091 D N 0.979 121.340 120.400 -0.064 0.000 2.265 1091 D HA -0.108 4.532 4.640 0.000 0.000 0.208 1091 D C 0.730 177.016 176.300 -0.023 0.000 0.977 1091 D CA 0.915 54.890 54.000 -0.041 0.000 0.871 1091 D CB -0.105 40.668 40.800 -0.045 0.000 0.925 1091 D HN 0.342 nan 8.370 nan 0.000 0.485 1092 N N -0.228 118.461 118.700 -0.019 0.000 2.291 1092 N HA 0.178 4.918 4.740 0.000 0.000 0.244 1092 N C -0.269 175.243 175.510 0.003 0.000 1.216 1092 N CA -0.008 53.038 53.050 -0.007 0.000 0.879 1092 N CB 1.783 40.266 38.487 -0.007 0.000 1.167 1092 N HN 0.145 nan 8.380 nan 0.000 0.515 1093 L N -0.159 121.068 121.223 0.006 0.000 2.393 1093 L HA 0.462 4.802 4.340 0.000 0.000 0.260 1093 L C -0.463 176.421 176.870 0.023 0.000 1.002 1093 L CA -0.401 54.451 54.840 0.020 0.000 0.818 1093 L CB 2.685 44.762 42.059 0.029 0.000 1.369 1093 L HN -0.218 nan 8.230 nan 0.000 0.412 1094 T N 1.947 116.518 114.554 0.029 0.000 3.226 1094 T HA 0.656 5.006 4.350 0.000 0.000 0.378 1094 T C -0.697 174.024 174.700 0.037 0.000 1.380 1094 T CA -0.378 61.739 62.100 0.029 0.000 1.396 1094 T CB 0.931 69.814 68.868 0.025 0.000 1.044 1094 T HN 0.617 nan 8.240 nan 0.000 0.586 1095 A N 1.559 124.405 122.820 0.042 0.000 2.459 1095 A HA 0.867 5.187 4.320 0.000 0.000 0.296 1095 A C -0.129 177.480 177.584 0.042 0.000 1.039 1095 A CA -0.852 51.213 52.037 0.047 0.000 0.698 1095 A CB 1.578 20.617 19.000 0.066 0.000 1.261 1095 A HN 0.718 nan 8.150 nan 0.000 0.405 1096 G N 1.294 110.110 108.800 0.027 0.000 2.557 1096 G HA2 0.609 4.569 3.960 0.000 0.000 0.310 1096 G HA3 0.609 4.569 3.960 0.000 0.000 0.310 1096 G C -0.920 173.973 174.900 -0.012 0.000 1.328 1096 G CA -0.315 44.794 45.100 0.015 0.000 0.945 1096 G HN 0.656 nan 8.290 nan 0.000 0.494 1097 I N 1.807 122.350 120.570 -0.045 0.000 2.689 1097 I HA 0.479 4.649 4.170 0.000 0.000 0.299 1097 I C -0.676 175.360 176.117 -0.135 0.000 1.059 1097 I CA -1.002 60.220 61.300 -0.130 0.000 1.055 1097 I CB 2.782 40.616 38.000 -0.276 0.000 1.243 1097 I HN 0.228 nan 8.210 nan 0.000 0.425 1098 I N 5.475 125.964 120.570 -0.136 0.000 2.410 1098 I HA 0.361 4.531 4.170 0.000 0.000 0.286 1098 I C -0.699 175.361 176.117 -0.096 0.000 1.009 1098 I CA -0.761 60.491 61.300 -0.080 0.000 1.111 1098 I CB 1.935 39.915 38.000 -0.033 0.000 1.262 1098 I HN 0.121 nan 8.210 nan 0.000 0.443 1099 V N 5.645 125.525 119.914 -0.058 0.000 2.427 1099 V HA 0.812 4.932 4.120 0.000 0.000 0.286 1099 V C 0.138 176.323 176.094 0.151 0.000 1.034 1099 V CA -0.281 62.026 62.300 0.011 0.000 0.893 1099 V CB 1.513 33.347 31.823 0.019 0.000 0.982 1099 V HN 0.842 nan 8.190 nan 0.000 0.452 1100 A N 3.564 126.495 122.820 0.185 0.000 2.486 1100 A HA 1.006 5.326 4.320 0.000 0.000 0.300 1100 A C -0.237 177.497 177.584 0.250 0.000 1.048 1100 A CA 0.006 52.163 52.037 0.199 0.000 0.696 1100 A CB 2.145 21.235 19.000 0.150 0.000 1.278 1100 A HN 1.307 nan 8.150 nan 0.000 0.405 1101 G N -0.728 108.219 108.800 0.246 0.000 2.576 1101 G HA2 0.536 4.496 3.960 0.000 0.000 0.290 1101 G HA3 0.536 4.496 3.960 0.000 0.000 0.290 1101 G C -2.209 172.859 174.900 0.279 0.000 1.442 1101 G CA -0.447 44.819 45.100 0.277 0.000 0.792 1101 G HN 1.402 nan 8.290 nan 0.000 0.491 1102 Y N 1.635 122.020 120.300 0.142 0.000 2.326 1102 Y HA 0.551 5.101 4.550 0.000 0.000 0.331 1102 Y C -0.377 175.580 175.900 0.095 0.000 0.962 1102 Y CA -0.974 57.185 58.100 0.097 0.000 1.167 1102 Y CB 1.301 39.808 38.460 0.079 0.000 1.148 1102 Y HN 0.815 nan 8.280 nan 0.000 0.463 1103 D N 1.942 122.111 120.400 -0.386 0.000 2.588 1103 D HA 0.239 4.879 4.640 0.000 0.000 0.268 1103 D C -0.055 175.754 176.300 -0.819 0.000 1.176 1103 D CA -0.414 53.325 54.000 -0.436 0.000 1.080 1103 D CB 0.890 41.589 40.800 -0.167 0.000 1.186 1103 D HN 0.394 nan 8.370 nan 0.000 0.619 1104 D N -1.439 118.696 120.400 -0.442 0.000 2.301 1104 D HA -0.045 4.595 4.640 0.000 0.000 0.206 1104 D C 1.487 177.671 176.300 -0.194 0.000 0.979 1104 D CA 0.398 54.196 54.000 -0.336 0.000 0.874 1104 D CB 0.320 41.041 40.800 -0.133 0.000 0.968 1104 D HN 0.193 nan 8.370 nan 0.000 0.510 1105 K N 1.126 121.439 120.400 -0.146 0.000 1.967 1105 K HA -0.019 4.301 4.320 0.000 0.000 0.212 1105 K C 1.491 178.048 176.600 -0.071 0.000 1.044 1105 K CA 0.871 57.110 56.287 -0.079 0.000 0.942 1105 K CB -0.137 32.332 32.500 -0.051 0.000 0.726 1105 K HN 0.151 nan 8.250 nan 0.000 0.440 1106 N N 0.877 119.531 118.700 -0.077 0.000 2.415 1106 N HA -0.034 4.706 4.740 0.000 0.000 0.176 1106 N C 0.496 175.988 175.510 -0.031 0.000 1.042 1106 N CA 0.261 53.287 53.050 -0.039 0.000 0.902 1106 N CB 0.644 39.123 38.487 -0.013 0.000 0.986 1106 N HN 0.178 nan 8.380 nan 0.000 0.447 1107 K N -0.552 119.789 120.400 -0.098 0.000 4.636 1107 K HA -0.162 4.158 4.320 0.000 0.000 0.209 1107 K C 0.597 177.298 176.600 0.168 0.000 0.939 1107 K CA 1.596 57.902 56.287 0.032 0.000 0.667 1107 K CB -1.683 30.890 32.500 0.121 0.000 0.733 1107 K HN 0.326 nan 8.250 nan 0.000 0.724 1108 G N 2.165 111.051 108.800 0.142 0.000 2.351 1108 G HA2 0.389 4.349 3.960 0.000 0.000 0.287 1108 G HA3 0.389 4.349 3.960 0.000 0.000 0.287 1108 G C -0.861 174.094 174.900 0.091 0.000 1.159 1108 G CA -0.022 45.167 45.100 0.148 0.000 0.929 1108 G HN 0.285 nan 8.290 nan 0.000 0.435 1109 E N 1.121 121.377 120.200 0.093 0.000 2.256 1109 E HA 0.490 4.840 4.350 0.000 0.000 0.268 1109 E C -1.331 175.260 176.600 -0.015 0.000 0.877 1109 E CA -0.639 55.766 56.400 0.007 0.000 0.757 1109 E CB 2.973 32.710 29.700 0.063 0.000 1.183 1109 E HN 0.258 nan 8.360 nan 0.000 0.418 1110 V N 3.741 123.539 119.914 -0.194 0.000 2.623 1110 V HA 0.373 4.493 4.120 0.000 0.000 0.304 1110 V C -1.610 174.285 176.094 -0.332 0.000 1.054 1110 V CA -0.736 61.480 62.300 -0.141 0.000 0.882 1110 V CB 1.342 33.130 31.823 -0.057 0.000 1.002 1110 V HN 0.585 nan 8.190 nan 0.000 0.424 1111 Y N 1.866 122.169 120.300 0.005 0.000 2.350 1111 Y HA 0.603 5.153 4.550 0.000 0.000 0.338 1111 Y C 0.423 176.311 175.900 -0.020 0.000 0.961 1111 Y CA -0.548 57.550 58.100 -0.003 0.000 1.100 1111 Y CB 2.298 40.758 38.460 0.001 0.000 1.179 1111 Y HN 0.527 nan 8.280 nan 0.000 0.454 1112 T N 5.003 119.628 114.554 0.119 0.000 2.771 1112 T HA 0.631 4.981 4.350 0.000 0.000 0.281 1112 T C -0.742 174.036 174.700 0.129 0.000 0.982 1112 T CA -0.456 61.684 62.100 0.068 0.000 0.978 1112 T CB 0.113 68.979 68.868 -0.004 0.000 0.930 1112 T HN 0.543 nan 8.240 nan 0.000 0.447 1113 I N 8.995 129.608 120.570 0.071 0.000 2.388 1113 I HA 0.318 4.488 4.170 0.000 0.000 0.281 1113 I C -1.832 174.332 176.117 0.079 0.000 1.046 1113 I CA -2.328 59.028 61.300 0.092 0.000 1.187 1113 I CB 1.692 39.719 38.000 0.044 0.000 1.351 1113 I HN 0.487 nan 8.210 nan 0.000 0.472 1114 P HA 0.039 nan 4.420 nan 0.000 0.291 1114 P C 0.900 178.245 177.300 0.074 0.000 1.287 1114 P CA -0.245 62.899 63.100 0.074 0.000 0.767 1114 P CB 1.194 32.942 31.700 0.079 0.000 1.290 1115 L N -0.370 120.889 121.223 0.059 0.000 2.068 1115 L HA 0.005 4.345 4.340 0.000 0.000 0.204 1115 L C 2.824 179.737 176.870 0.072 0.000 1.076 1115 L CA 2.449 57.322 54.840 0.055 0.000 0.753 1115 L CB -1.770 40.310 42.059 0.036 0.000 0.910 1115 L HN 0.490 nan 8.230 nan 0.000 0.439 1116 G N -0.913 107.937 108.800 0.083 0.000 2.624 1116 G HA2 -0.174 3.786 3.960 0.000 0.000 0.221 1116 G HA3 -0.174 3.786 3.960 0.000 0.000 0.221 1116 G C 1.289 176.280 174.900 0.152 0.000 1.169 1116 G CA 1.373 46.538 45.100 0.108 0.000 0.771 1116 G HN 0.725 nan 8.290 nan 0.000 0.598 1117 G N -1.908 106.991 108.800 0.165 0.000 2.227 1117 G HA2 -0.024 3.936 3.960 0.000 0.000 0.168 1117 G HA3 -0.024 3.936 3.960 0.000 0.000 0.168 1117 G C 0.568 175.557 174.900 0.148 0.000 1.006 1117 G CA 0.652 45.872 45.100 0.200 0.000 0.684 1117 G HN 1.502 nan 8.290 nan 0.000 0.489 1118 S N -0.493 115.283 115.700 0.127 0.000 2.572 1118 S HA 0.538 5.008 4.470 0.000 0.000 0.267 1118 S C 0.203 174.768 174.600 -0.058 0.000 1.361 1118 S CA 0.390 58.598 58.200 0.014 0.000 1.009 1118 S CB 2.057 65.353 63.200 0.159 0.000 0.888 1118 S HN 1.255 nan 8.310 nan 0.000 0.553 1119 V N 1.706 121.420 119.914 -0.333 0.000 2.760 1119 V HA 0.477 4.597 4.120 0.000 0.000 0.309 1119 V C -0.847 174.955 176.094 -0.487 0.000 1.077 1119 V CA -0.689 61.478 62.300 -0.221 0.000 0.910 1119 V CB 1.621 33.390 31.823 -0.090 0.000 1.008 1119 V HN 0.971 nan 8.190 nan 0.000 0.424 1120 H N 2.843 121.960 119.070 0.077 0.000 2.924 1120 H HA 0.393 4.949 4.556 0.000 0.000 0.333 1120 H C -0.720 174.618 175.328 0.017 0.000 0.979 1120 H CA -0.694 55.375 56.048 0.036 0.000 1.326 1120 H CB 2.551 32.306 29.762 -0.012 0.000 1.600 1120 H HN 0.595 nan 8.280 nan 0.000 0.520 1121 K N 4.094 124.527 120.400 0.054 0.000 2.249 1121 K HA 0.515 4.835 4.320 0.000 0.000 0.280 1121 K C -0.992 175.513 176.600 -0.159 0.000 1.033 1121 K CA -0.298 55.870 56.287 -0.199 0.000 0.946 1121 K CB 0.672 33.000 32.500 -0.287 0.000 1.005 1121 K HN 0.499 nan 8.250 nan 0.000 0.469 1122 L N 4.400 125.489 121.223 -0.223 0.000 2.568 1122 L HA 0.314 4.654 4.340 0.000 0.000 0.257 1122 L C -2.036 174.732 176.870 -0.170 0.000 1.024 1122 L CA -1.925 52.803 54.840 -0.188 0.000 0.854 1122 L CB 2.322 44.237 42.059 -0.241 0.000 1.460 1122 L HN 0.483 nan 8.230 nan 0.000 0.409 1123 P HA -0.074 nan 4.420 nan 0.000 0.217 1123 P C -1.187 176.084 177.300 -0.049 0.000 1.151 1123 P CA 1.269 64.362 63.100 -0.012 0.000 0.828 1123 P CB 0.103 31.860 31.700 0.095 0.000 0.788 1124 Y N -2.857 117.209 120.300 -0.390 0.000 2.609 1124 Y HA 0.774 5.324 4.550 0.000 0.000 0.336 1124 Y C -1.844 173.892 175.900 -0.274 0.000 1.129 1124 Y CA -2.238 55.638 58.100 -0.373 0.000 1.040 1124 Y CB 0.696 38.733 38.460 -0.704 0.000 1.310 1124 Y HN -0.089 nan 8.280 nan 0.000 0.460 1125 A N 3.951 126.629 122.820 -0.237 0.000 2.488 1125 A HA 0.764 5.084 4.320 0.000 0.000 0.298 1125 A C -1.329 176.160 177.584 -0.158 0.000 1.044 1125 A CA -0.660 51.180 52.037 -0.328 0.000 0.693 1125 A CB 1.119 19.985 19.000 -0.224 0.000 1.272 1125 A HN 1.243 nan 8.150 nan 0.000 0.402 1126 I N -0.981 119.450 120.570 -0.233 0.000 2.750 1126 I HA 0.990 5.160 4.170 0.000 0.000 0.308 1126 I C -0.077 175.953 176.117 -0.145 0.000 1.016 1126 I CA -0.696 60.502 61.300 -0.171 0.000 1.098 1126 I CB 1.933 39.788 38.000 -0.241 0.000 1.279 1126 I HN 1.122 nan 8.210 nan 0.000 0.454 1127 A N 2.495 125.274 122.820 -0.068 0.000 2.588 1127 A HA 0.858 5.178 4.320 0.000 0.000 0.309 1127 A C -0.141 177.443 177.584 0.001 0.000 1.173 1127 A CA -0.301 51.726 52.037 -0.016 0.000 0.631 1127 A CB 0.390 19.378 19.000 -0.019 0.000 1.364 1127 A HN 2.334 nan 8.150 nan 0.000 0.526 1128 G N -1.054 107.751 108.800 0.009 0.000 2.785 1128 G HA2 0.215 4.175 3.960 0.000 0.000 0.685 1128 G HA3 0.215 4.175 3.960 0.000 0.000 0.685 1128 G C 1.002 175.907 174.900 0.008 0.000 1.480 1128 G CA 0.818 45.924 45.100 0.011 0.000 0.915 1128 G HN 2.397 nan 8.290 nan 0.000 0.576 1129 S N 0.185 115.891 115.700 0.011 0.000 2.380 1129 S HA -0.113 4.357 4.470 0.000 0.000 0.229 1129 S C 2.495 177.073 174.600 -0.038 0.000 1.050 1129 S CA 2.653 60.853 58.200 -0.001 0.000 1.100 1129 S CB -0.801 62.419 63.200 0.032 0.000 0.984 1129 S HN 2.395 nan 8.310 nan 0.000 0.434 1130 G N 0.302 109.117 108.800 0.024 0.000 3.234 1130 G HA2 0.200 4.160 3.960 0.000 0.000 0.221 1130 G HA3 0.200 4.160 3.960 0.000 0.000 0.221 1130 G C 1.320 176.222 174.900 0.004 0.000 1.229 1130 G CA 0.624 45.759 45.100 0.059 0.000 0.909 1130 G HN 0.769 nan 8.290 nan 0.000 0.510 1131 S N 0.143 115.828 115.700 -0.024 0.000 2.414 1131 S HA -0.147 4.323 4.470 0.000 0.000 0.227 1131 S C 2.372 177.061 174.600 0.149 0.000 1.022 1131 S CA 1.449 59.688 58.200 0.064 0.000 0.958 1131 S CB -0.705 62.550 63.200 0.091 0.000 0.797 1131 S HN 0.334 nan 8.310 nan 0.000 0.493 1132 T N 0.597 115.074 114.554 -0.129 0.000 2.822 1132 T HA -0.088 4.262 4.350 0.000 0.000 0.270 1132 T C 1.078 175.688 174.700 -0.150 0.000 1.064 1132 T CA 1.207 63.149 62.100 -0.262 0.000 1.131 1132 T CB -0.807 67.719 68.868 -0.571 0.000 0.858 1132 T HN 0.477 nan 8.240 nan 0.000 0.483 1133 F N 1.251 121.301 119.950 0.166 0.000 2.789 1133 F HA 0.405 4.932 4.527 0.000 0.000 0.300 1133 F C 1.845 177.731 175.800 0.142 0.000 1.132 1133 F CA -0.971 57.087 58.000 0.098 0.000 1.404 1133 F CB -0.432 38.626 39.000 0.097 0.000 1.114 1133 F HN 0.300 nan 8.300 nan 0.000 0.584 1134 I N -5.277 115.483 120.570 0.315 0.000 4.240 1134 I HA 0.155 4.325 4.170 0.000 0.000 0.331 1134 I C 1.175 177.436 176.117 0.240 0.000 1.381 1134 I CA -0.125 61.336 61.300 0.269 0.000 1.136 1134 I CB -0.684 37.440 38.000 0.207 0.000 1.137 1134 I HN -0.138 nan 8.210 nan 0.000 0.411 1135 Y N 3.057 123.420 120.300 0.104 0.000 2.241 1135 Y HA -0.105 4.445 4.550 0.000 0.000 0.286 1135 Y C 2.654 178.624 175.900 0.117 0.000 1.166 1135 Y CA 2.140 60.297 58.100 0.095 0.000 1.203 1135 Y CB -0.680 37.800 38.460 0.033 0.000 0.977 1135 Y HN 0.309 nan 8.280 nan 0.000 0.529 1136 G N -1.607 107.353 108.800 0.266 0.000 2.404 1136 G HA2 -0.310 3.650 3.960 0.000 0.000 0.214 1136 G HA3 -0.310 3.650 3.960 0.000 0.000 0.214 1136 G C 1.540 176.564 174.900 0.207 0.000 1.189 1136 G CA 0.796 46.015 45.100 0.197 0.000 0.789 1136 G HN 0.430 nan 8.290 nan 0.000 0.533 1137 Y N 1.082 121.444 120.300 0.104 0.000 2.165 1137 Y HA -0.191 4.359 4.550 0.000 0.000 0.286 1137 Y C 2.853 178.816 175.900 0.106 0.000 1.155 1137 Y CA 1.216 59.364 58.100 0.080 0.000 1.164 1137 Y CB -0.631 37.859 38.460 0.050 0.000 0.978 1137 Y HN 0.258 nan 8.280 nan 0.000 0.513 1138 C N -0.056 119.278 119.300 0.056 0.000 2.462 1138 C HA -0.166 4.294 4.460 0.000 0.000 0.278 1138 C C 2.492 177.529 174.990 0.077 0.000 1.253 1138 C CA 1.473 60.520 59.018 0.048 0.000 1.713 1138 C CB -1.272 26.558 27.740 0.150 0.000 2.049 1138 C HN 0.655 nan 8.230 nan 0.000 0.477 1139 D N 0.133 120.627 120.400 0.157 0.000 2.228 1139 D HA -0.147 4.493 4.640 0.000 0.000 0.203 1139 D C 2.275 178.626 176.300 0.086 0.000 0.988 1139 D CA 1.171 55.273 54.000 0.170 0.000 0.864 1139 D CB 0.062 40.965 40.800 0.172 0.000 0.928 1139 D HN 0.288 nan 8.370 nan 0.000 0.469 1140 K N -0.324 120.093 120.400 0.028 0.000 2.166 1140 K HA 0.074 4.394 4.320 0.000 0.000 0.201 1140 K C 1.133 177.691 176.600 -0.070 0.000 1.052 1140 K CA 0.517 56.799 56.287 -0.009 0.000 0.969 1140 K CB 0.107 32.611 32.500 0.006 0.000 0.761 1140 K HN 0.108 nan 8.250 nan 0.000 0.459 1141 N N -0.400 118.212 118.700 -0.145 0.000 2.280 1141 N HA 0.031 4.771 4.740 0.000 0.000 0.192 1141 N C -0.201 175.225 175.510 -0.140 0.000 1.109 1141 N CA -0.137 52.818 53.050 -0.159 0.000 0.855 1141 N CB 0.179 38.413 38.487 -0.422 0.000 0.974 1141 N HN -0.009 nan 8.380 nan 0.000 0.482 1142 F N 1.365 121.087 119.950 -0.381 0.000 2.399 1142 F HA 0.431 4.958 4.527 0.000 0.000 0.342 1142 F C 0.217 175.735 175.800 -0.470 0.000 1.106 1142 F CA -0.500 57.009 58.000 -0.818 0.000 1.196 1142 F CB 0.617 38.970 39.000 -1.078 0.000 1.163 1142 F HN -0.252 nan 8.300 nan 0.000 0.547 1143 R N 3.570 123.108 120.500 -1.603 0.000 2.725 1143 R HA 0.252 4.592 4.340 0.000 0.000 0.277 1143 R C -1.092 174.364 176.300 -1.408 0.000 0.987 1143 R CA -1.049 54.379 56.100 -1.121 0.000 0.901 1143 R CB 2.095 32.043 30.300 -0.586 0.000 1.207 1143 R HN 0.692 nan 8.270 nan 0.000 0.463 1144 E N 0.757 120.549 120.200 -0.680 0.000 2.374 1144 E HA 0.065 4.415 4.350 0.000 0.000 0.260 1144 E C -0.509 175.961 176.600 -0.217 0.000 1.101 1144 E CA 0.115 56.321 56.400 -0.323 0.000 0.907 1144 E CB 0.424 30.081 29.700 -0.072 0.000 1.014 1144 E HN 0.545 nan 8.360 nan 0.000 0.427 1145 N N 1.322 119.979 118.700 -0.072 0.000 2.740 1145 N HA -0.208 4.532 4.740 0.000 0.000 0.248 1145 N C -0.704 174.795 175.510 -0.019 0.000 1.062 1145 N CA -0.136 52.904 53.050 -0.017 0.000 0.704 1145 N CB -0.820 37.646 38.487 -0.034 0.000 0.968 1145 N HN 0.372 nan 8.380 nan 0.000 0.547 1146 M N 0.215 119.807 119.600 -0.014 0.000 2.202 1146 M HA 0.186 4.666 4.480 0.000 0.000 0.316 1146 M C 1.202 177.595 176.300 0.154 0.000 1.138 1146 M CA -0.224 55.059 55.300 -0.029 0.000 1.151 1146 M CB 0.609 33.108 32.600 -0.168 0.000 1.422 1146 M HN 0.199 nan 8.290 nan 0.000 0.471 1147 S N 0.157 115.908 115.700 0.084 0.000 2.645 1147 S HA 0.195 4.665 4.470 0.000 0.000 0.266 1147 S C 0.776 175.458 174.600 0.137 0.000 1.258 1147 S CA -0.827 57.467 58.200 0.157 0.000 0.990 1147 S CB 1.451 64.691 63.200 0.066 0.000 0.967 1147 S HN 0.810 nan 8.310 nan 0.000 0.556 1148 K N 1.182 121.722 120.400 0.233 0.000 1.991 1148 K HA -0.244 4.076 4.320 0.000 0.000 0.212 1148 K C 2.057 178.593 176.600 -0.106 0.000 1.049 1148 K CA 2.123 58.471 56.287 0.102 0.000 0.932 1148 K CB -0.489 32.144 32.500 0.222 0.000 0.717 1148 K HN 0.906 nan 8.250 nan 0.000 0.441 1149 E N 0.022 120.208 120.200 -0.024 0.000 2.347 1149 E HA -0.139 4.211 4.350 0.000 0.000 0.196 1149 E C 1.615 178.183 176.600 -0.054 0.000 1.008 1149 E CA 0.961 57.341 56.400 -0.033 0.000 0.852 1149 E CB 0.026 29.730 29.700 0.006 0.000 0.783 1149 E HN 0.400 nan 8.360 nan 0.000 0.505 1150 E N 0.310 120.475 120.200 -0.058 0.000 2.077 1150 E HA -0.126 4.224 4.350 0.000 0.000 0.193 1150 E C 1.641 178.194 176.600 -0.078 0.000 0.989 1150 E CA 1.704 58.071 56.400 -0.055 0.000 0.800 1150 E CB 0.046 29.708 29.700 -0.064 0.000 0.746 1150 E HN 0.324 nan 8.360 nan 0.000 0.452 1151 T N 0.271 114.713 114.554 -0.187 0.000 2.896 1151 T HA -0.063 4.287 4.350 0.000 0.000 0.263 1151 T C 2.016 176.634 174.700 -0.136 0.000 1.050 1151 T CA 0.508 62.478 62.100 -0.217 0.000 1.140 1151 T CB 0.002 68.513 68.868 -0.595 0.000 0.877 1151 T HN -0.036 nan 8.240 nan 0.000 0.457 1152 V N 2.222 122.026 119.914 -0.184 0.000 2.287 1152 V HA -0.205 3.915 4.120 0.000 0.000 0.248 1152 V C 2.362 178.323 176.094 -0.221 0.000 1.053 1152 V CA 1.817 64.011 62.300 -0.178 0.000 1.027 1152 V CB -0.523 31.229 31.823 -0.119 0.000 0.646 1152 V HN 0.426 nan 8.190 nan 0.000 0.447 1153 D N -0.578 119.729 120.400 -0.155 0.000 2.084 1153 D HA -0.184 4.456 4.640 0.000 0.000 0.194 1153 D C 1.900 178.153 176.300 -0.079 0.000 0.990 1153 D CA 1.379 55.265 54.000 -0.189 0.000 0.826 1153 D CB -0.436 40.328 40.800 -0.060 0.000 0.971 1153 D HN 0.440 nan 8.370 nan 0.000 0.453 1154 F N 1.291 121.202 119.950 -0.065 0.000 2.147 1154 F HA -0.202 4.325 4.527 0.000 0.000 0.301 1154 F C 2.099 177.898 175.800 -0.002 0.000 1.084 1154 F CA 1.206 59.213 58.000 0.012 0.000 1.268 1154 F CB -0.185 38.781 39.000 -0.056 0.000 1.009 1154 F HN -0.084 nan 8.300 nan 0.000 0.486 1155 I N -0.336 120.157 120.570 -0.129 0.000 2.333 1155 I HA -0.212 3.958 4.170 0.000 0.000 0.246 1155 I C 2.449 178.383 176.117 -0.305 0.000 1.106 1155 I CA 0.963 62.117 61.300 -0.244 0.000 1.411 1155 I CB -0.424 37.492 38.000 -0.140 0.000 1.082 1155 I HN 0.018 nan 8.210 nan 0.000 0.420 1156 K N 0.209 120.378 120.400 -0.386 0.000 2.063 1156 K HA -0.229 4.091 4.320 0.000 0.000 0.208 1156 K C 2.041 178.434 176.600 -0.345 0.000 1.048 1156 K CA 1.787 57.782 56.287 -0.488 0.000 0.928 1156 K CB -0.111 31.969 32.500 -0.701 0.000 0.713 1156 K HN 0.419 nan 8.250 nan 0.000 0.442 1157 H N -1.100 117.868 119.070 -0.170 0.000 2.276 1157 H HA -0.030 4.526 4.556 0.000 0.000 0.301 1157 H C 2.352 177.561 175.328 -0.198 0.000 1.073 1157 H CA 1.519 57.482 56.048 -0.142 0.000 1.311 1157 H CB 0.008 29.766 29.762 -0.007 0.000 1.379 1157 H HN 0.096 nan 8.280 nan 0.000 0.494 1158 S N 0.460 116.151 115.700 -0.016 0.000 2.380 1158 S HA -0.172 4.298 4.470 0.000 0.000 0.229 1158 S C 2.076 176.626 174.600 -0.083 0.000 1.043 1158 S CA 1.228 59.399 58.200 -0.048 0.000 1.038 1158 S CB -0.255 62.776 63.200 -0.282 0.000 0.872 1158 S HN 0.265 nan 8.310 nan 0.000 0.456 1159 L N 1.115 122.249 121.223 -0.147 0.000 2.270 1159 L HA 0.003 4.343 4.340 0.000 0.000 0.210 1159 L C 2.670 179.436 176.870 -0.173 0.000 1.104 1159 L CA 0.961 55.707 54.840 -0.157 0.000 0.804 1159 L CB -0.604 41.320 42.059 -0.226 0.000 0.937 1159 L HN 0.433 nan 8.230 nan 0.000 0.450 1160 S N -0.377 115.236 115.700 -0.146 0.000 2.383 1160 S HA -0.229 4.241 4.470 0.000 0.000 0.229 1160 S C 1.930 176.531 174.600 0.002 0.000 1.030 1160 S CA 1.058 59.260 58.200 0.004 0.000 1.002 1160 S CB -0.083 63.172 63.200 0.091 0.000 0.829 1160 S HN 0.384 nan 8.310 nan 0.000 0.467 1161 Q N 1.400 121.182 119.800 -0.030 0.000 1.969 1161 Q HA 0.130 4.470 4.340 0.000 0.000 0.198 1161 Q C 2.816 178.904 176.000 0.146 0.000 0.978 1161 Q CA 1.557 57.380 55.803 0.034 0.000 0.830 1161 Q CB -1.391 27.388 28.738 0.069 0.000 0.896 1161 Q HN 0.678 nan 8.270 nan 0.000 0.431 1162 A N 1.042 123.976 122.820 0.190 0.000 1.985 1162 A HA -0.239 4.081 4.320 0.000 0.000 0.223 1162 A C 2.118 179.825 177.584 0.204 0.000 1.189 1162 A CA 1.872 54.073 52.037 0.274 0.000 0.658 1162 A CB -0.874 18.222 19.000 0.160 0.000 0.820 1162 A HN 0.385 nan 8.150 nan 0.000 0.464 1163 I N -1.636 118.974 120.570 0.065 0.000 2.703 1163 I HA -0.120 4.050 4.170 0.000 0.000 0.259 1163 I C 2.351 178.452 176.117 -0.026 0.000 1.151 1163 I CA 1.257 62.582 61.300 0.041 0.000 1.470 1163 I CB -0.155 37.866 38.000 0.036 0.000 1.112 1163 I HN 0.386 nan 8.210 nan 0.000 0.437 1164 K N 1.083 121.386 120.400 -0.162 0.000 2.009 1164 K HA -0.208 4.112 4.320 0.000 0.000 0.210 1164 K C 1.833 178.096 176.600 -0.561 0.000 1.049 1164 K CA 2.106 58.109 56.287 -0.473 0.000 0.929 1164 K CB -0.242 31.767 32.500 -0.817 0.000 0.714 1164 K HN 0.280 nan 8.250 nan 0.000 0.440 1165 W N 0.502 121.718 121.300 -0.141 0.000 2.737 1165 W HA 0.118 4.778 4.660 0.000 0.000 0.262 1165 W C 0.255 176.594 176.519 -0.300 0.000 1.282 1165 W CA -0.637 56.480 57.345 -0.380 0.000 1.386 1165 W CB 0.153 29.129 29.460 -0.806 0.000 1.099 1165 W HN 0.101 nan 8.180 nan 0.000 0.621 1166 D N -1.047 119.458 120.400 0.175 0.000 2.168 1166 D HA 0.341 4.981 4.640 0.000 0.000 0.246 1166 D C 1.160 177.543 176.300 0.138 0.000 1.050 1166 D CA -0.088 54.081 54.000 0.281 0.000 0.857 1166 D CB 1.712 42.769 40.800 0.427 0.000 1.169 1166 D HN -0.027 nan 8.370 nan 0.000 0.453 1167 G N 0.772 109.650 108.800 0.130 0.000 2.796 1167 G HA2 -0.060 3.900 3.960 0.000 0.000 0.210 1167 G HA3 -0.060 3.900 3.960 0.000 0.000 0.210 1167 G C 0.931 175.875 174.900 0.072 0.000 1.146 1167 G CA -0.162 44.985 45.100 0.078 0.000 0.779 1167 G HN 0.452 nan 8.290 nan 0.000 0.535 1168 S N 0.419 116.176 115.700 0.096 0.000 2.634 1168 S HA 0.374 4.844 4.470 0.000 0.000 0.221 1168 S C 0.378 175.018 174.600 0.066 0.000 0.952 1168 S CA -0.195 58.050 58.200 0.074 0.000 0.930 1168 S CB 0.284 63.531 63.200 0.079 0.000 0.780 1168 S HN 0.174 nan 8.310 nan 0.000 0.498 1169 S N -0.002 115.742 115.700 0.073 0.000 2.569 1169 S HA 0.874 5.345 4.470 0.000 0.000 0.280 1169 S C 0.146 174.773 174.600 0.044 0.000 1.111 1169 S CA -0.396 57.838 58.200 0.057 0.000 0.887 1169 S CB 2.143 65.390 63.200 0.079 0.000 1.095 1169 S HN 0.536 nan 8.310 nan 0.000 0.476 1170 G N -0.039 108.776 108.800 0.025 0.000 2.339 1170 G HA2 0.551 4.511 3.960 0.000 0.000 0.275 1170 G HA3 0.551 4.511 3.960 0.000 0.000 0.275 1170 G C -0.004 174.918 174.900 0.035 0.000 1.323 1170 G CA 0.273 45.398 45.100 0.043 0.000 0.927 1170 G HN 1.886 nan 8.290 nan 0.000 0.486 1171 G N -1.996 106.851 108.800 0.079 0.000 2.499 1171 G HA2 0.346 4.306 3.960 0.000 0.000 0.232 1171 G HA3 0.346 4.306 3.960 0.000 0.000 0.232 1171 G C 0.699 175.682 174.900 0.138 0.000 1.251 1171 G CA 1.305 46.455 45.100 0.084 0.000 0.917 1171 G HN 2.364 nan 8.290 nan 0.000 0.580 1172 V N -1.072 118.898 119.914 0.094 0.000 3.036 1172 V HA 0.779 4.899 4.120 0.000 0.000 0.308 1172 V C 1.005 177.054 176.094 -0.074 0.000 1.070 1172 V CA -0.879 61.467 62.300 0.077 0.000 1.056 1172 V CB 1.468 33.316 31.823 0.042 0.000 1.084 1172 V HN 0.886 nan 8.190 nan 0.000 0.471 1173 I N 2.303 122.788 120.570 -0.142 0.000 2.304 1173 I HA 0.473 4.643 4.170 0.000 0.000 0.291 1173 I C 0.421 176.496 176.117 -0.070 0.000 1.018 1173 I CA -0.264 60.925 61.300 -0.184 0.000 1.260 1173 I CB 0.969 38.789 38.000 -0.300 0.000 1.390 1173 I HN 0.656 nan 8.210 nan 0.000 0.475 1174 R N 6.583 127.044 120.500 -0.065 0.000 2.368 1174 R HA 0.696 5.036 4.340 0.000 0.000 0.302 1174 R C -0.629 175.648 176.300 -0.040 0.000 1.002 1174 R CA -0.309 55.767 56.100 -0.039 0.000 0.929 1174 R CB 1.603 31.887 30.300 -0.027 0.000 1.073 1174 R HN 0.550 nan 8.270 nan 0.000 0.464 1175 M N 1.453 121.036 119.600 -0.029 0.000 2.690 1175 M HA 0.533 5.013 4.480 0.000 0.000 0.302 1175 M C -1.242 174.986 176.300 -0.120 0.000 1.234 1175 M CA -1.141 54.124 55.300 -0.057 0.000 0.853 1175 M CB 2.718 35.308 32.600 -0.018 0.000 1.748 1175 M HN 0.211 nan 8.290 nan 0.000 0.469 1176 V N 2.022 121.828 119.914 -0.180 0.000 2.532 1176 V HA 0.341 4.461 4.120 0.000 0.000 0.294 1176 V C -0.880 175.060 176.094 -0.258 0.000 1.036 1176 V CA -0.803 61.303 62.300 -0.324 0.000 0.876 1176 V CB 1.966 33.411 31.823 -0.630 0.000 1.012 1176 V HN 0.610 nan 8.190 nan 0.000 0.432 1177 V N 6.226 126.028 119.914 -0.187 0.000 2.383 1177 V HA 0.438 4.558 4.120 0.000 0.000 0.275 1177 V C -0.378 175.656 176.094 -0.100 0.000 1.036 1177 V CA -0.483 61.764 62.300 -0.088 0.000 0.889 1177 V CB 1.474 33.282 31.823 -0.025 0.000 0.985 1177 V HN 0.535 nan 8.190 nan 0.000 0.459 1178 L N 6.428 127.623 121.223 -0.047 0.000 2.301 1178 L HA 0.644 4.984 4.340 0.000 0.000 0.278 1178 L C 0.420 177.183 176.870 -0.178 0.000 1.022 1178 L CA 0.402 55.212 54.840 -0.050 0.000 0.854 1178 L CB 1.195 43.280 42.059 0.044 0.000 1.226 1178 L HN 0.968 nan 8.230 nan 0.000 0.429 1179 T N -1.224 113.146 114.554 -0.308 0.000 2.742 1179 T HA 0.686 5.036 4.350 0.000 0.000 0.282 1179 T C 1.122 175.427 174.700 -0.659 0.000 1.025 1179 T CA -0.121 61.550 62.100 -0.716 0.000 1.020 1179 T CB 1.264 69.896 68.868 -0.392 0.000 1.317 1179 T HN 0.235 nan 8.240 nan 0.000 0.538 1180 A N 0.350 122.781 122.820 -0.649 0.000 1.908 1180 A HA 0.233 4.553 4.320 0.000 0.000 0.218 1180 A C 2.404 179.989 177.584 0.002 0.000 1.181 1180 A CA 1.899 53.925 52.037 -0.017 0.000 0.627 1180 A CB -1.507 17.569 19.000 0.125 0.000 0.818 1180 A HN 1.297 nan 8.150 nan 0.000 0.445 1181 A N -1.787 120.998 122.820 -0.058 0.000 2.209 1181 A HA 0.459 4.779 4.320 0.000 0.000 0.212 1181 A C 1.309 178.891 177.584 -0.003 0.000 1.158 1181 A CA 1.501 53.529 52.037 -0.015 0.000 0.742 1181 A CB -0.854 18.133 19.000 -0.022 0.000 0.790 1181 A HN 1.996 nan 8.150 nan 0.000 0.472 1182 G N -2.515 106.277 108.800 -0.013 0.000 2.315 1182 G HA2 0.225 4.185 3.960 0.000 0.000 0.296 1182 G HA3 0.225 4.185 3.960 0.000 0.000 0.296 1182 G C -1.106 173.800 174.900 0.010 0.000 1.289 1182 G CA -0.318 44.795 45.100 0.023 0.000 0.996 1182 G HN 0.594 nan 8.290 nan 0.000 0.487 1183 V N 1.133 121.069 119.914 0.037 0.000 2.370 1183 V HA 0.643 4.763 4.120 0.000 0.000 0.283 1183 V C 0.148 176.228 176.094 -0.023 0.000 1.023 1183 V CA -0.235 62.071 62.300 0.010 0.000 0.857 1183 V CB 1.393 33.285 31.823 0.115 0.000 0.985 1183 V HN 0.749 nan 8.190 nan 0.000 0.443 1184 E N 4.966 125.121 120.200 -0.074 0.000 2.185 1184 E HA 0.439 4.789 4.350 0.000 0.000 0.261 1184 E C -0.581 175.954 176.600 -0.108 0.000 0.879 1184 E CA -0.792 55.569 56.400 -0.064 0.000 0.756 1184 E CB 1.275 30.950 29.700 -0.042 0.000 1.152 1184 E HN 0.550 nan 8.360 nan 0.000 0.416 1185 R N 4.291 124.736 120.500 -0.091 0.000 2.297 1185 R HA 0.423 4.763 4.340 0.000 0.000 0.308 1185 R C -0.422 175.828 176.300 -0.083 0.000 1.029 1185 R CA -0.314 55.721 56.100 -0.107 0.000 0.929 1185 R CB 0.780 31.040 30.300 -0.067 0.000 1.046 1185 R HN 0.477 nan 8.270 nan 0.000 0.461 1186 L N 4.321 125.499 121.223 -0.076 0.000 2.334 1186 L HA 0.649 4.989 4.340 0.000 0.000 0.270 1186 L C -0.308 176.502 176.870 -0.100 0.000 1.018 1186 L CA -0.969 53.830 54.840 -0.069 0.000 0.811 1186 L CB 1.809 43.915 42.059 0.079 0.000 1.271 1186 L HN 0.575 nan 8.230 nan 0.000 0.443 1187 I N 0.788 121.196 120.570 -0.269 0.000 2.644 1187 I HA 0.432 4.602 4.170 0.000 0.000 0.291 1187 I C -1.723 173.988 176.117 -0.675 0.000 1.180 1187 I CA -0.188 60.904 61.300 -0.347 0.000 1.040 1187 I CB 2.093 39.847 38.000 -0.411 0.000 1.255 1187 I HN 0.343 nan 8.210 nan 0.000 0.422 1188 F N 6.349 126.046 119.950 -0.423 0.000 2.529 1188 F HA 0.533 5.060 4.527 0.000 0.000 0.320 1188 F C -0.787 174.863 175.800 -0.250 0.000 1.118 1188 F CA -0.511 57.297 58.000 -0.318 0.000 0.915 1188 F CB 1.580 40.504 39.000 -0.126 0.000 1.161 1188 F HN 0.248 nan 8.300 nan 0.000 0.445 1189 Y N 2.511 122.961 120.300 0.251 0.000 2.458 1189 Y HA 0.347 4.897 4.550 0.000 0.000 0.322 1189 Y C -1.599 174.425 175.900 0.206 0.000 1.259 1189 Y CA -2.119 56.100 58.100 0.198 0.000 1.302 1189 Y CB 0.194 38.695 38.460 0.069 0.000 1.314 1189 Y HN 0.337 nan 8.280 nan 0.000 0.509 1190 P HA -0.123 nan 4.420 nan 0.000 0.216 1190 P C 0.459 177.572 177.300 -0.312 0.000 1.153 1190 P CA 1.739 64.656 63.100 -0.304 0.000 0.848 1190 P CB 0.207 31.829 31.700 -0.130 0.000 0.787 1191 D N -1.259 119.089 120.400 -0.087 0.000 2.357 1191 D HA -0.186 4.454 4.640 0.000 0.000 0.216 1191 D C 1.815 178.082 176.300 -0.055 0.000 0.973 1191 D CA 0.976 54.930 54.000 -0.076 0.000 0.912 1191 D CB -0.118 40.663 40.800 -0.031 0.000 0.900 1191 D HN 0.397 nan 8.370 nan 0.000 0.501 1192 E N -1.185 119.006 120.200 -0.015 0.000 2.228 1192 E HA -0.075 4.275 4.350 0.000 0.000 0.197 1192 E C 1.522 178.150 176.600 0.046 0.000 0.909 1192 E CA -0.142 56.298 56.400 0.066 0.000 0.911 1192 E CB 0.004 29.828 29.700 0.207 0.000 0.887 1192 E HN 0.449 nan 8.360 nan 0.000 0.481 1193 Y N 0.275 120.593 120.300 0.030 0.000 2.519 1193 Y HA 0.296 4.846 4.550 0.000 0.000 0.287 1193 Y C 1.484 177.358 175.900 -0.042 0.000 1.128 1193 Y CA 0.501 58.582 58.100 -0.032 0.000 1.282 1193 Y CB -0.143 38.281 38.460 -0.059 0.000 1.027 1193 Y HN -0.019 nan 8.280 nan 0.000 0.551 1194 E N 0.253 120.229 120.200 -0.373 0.000 2.112 1194 E HA -0.136 4.214 4.350 0.000 0.000 0.190 1194 E C 1.071 177.592 176.600 -0.131 0.000 0.979 1194 E CA 0.612 56.843 56.400 -0.283 0.000 0.814 1194 E CB -0.009 29.458 29.700 -0.388 0.000 0.762 1194 E HN 0.326 nan 8.360 nan 0.000 0.460 1195 Q N 0.805 120.546 119.800 -0.097 0.000 2.292 1195 Q HA 0.138 4.478 4.340 0.000 0.000 0.235 1195 Q C -0.600 175.397 176.000 -0.006 0.000 0.910 1195 Q CA 0.294 56.068 55.803 -0.048 0.000 0.952 1195 Q CB -0.197 28.520 28.738 -0.035 0.000 1.089 1195 Q HN 0.126 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 54.876 54.840 0.060 0.000 0.813 1196 L CB 0.000 42.153 42.059 0.156 0.000 0.961 1196 L HN 0.000 nan 8.230 nan 0.000 0.502