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 3c9i_1_A DATA FIRST_RESID 1001 DATA SEQUENCE MADPSLNNPV VIQATRLDAS ILPRNVFSKS YLLYVIAQGT DVGAIAGKAN DATA SEQUENCE EAGQGAYDAQ VKNDEQDVEL ADHEARIKQL RIDVDDHESR ITANTKAITA DATA SEQUENCE LNVRVTTAEG EIASLQTNVS ALDGRVTTAE NNISALQADY VSKTATTSQS DATA SEQUENCE LASPLNVTTS YSVGGKKVVG ARQTGWTAAT GTANKGVFDA DLTFAVSDTY DATA SEQUENCE TQSEIQAIAN ALITERRRTK AMEDALRAHG LID 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1001 M C 0.000 176.304 176.300 0.006 0.000 1.140 1001 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1001 M CB 0.000 32.601 32.600 0.002 0.000 1.302 1002 A N 1.691 124.504 122.820 -0.013 0.000 2.566 1002 A HA 0.144 4.411 4.320 -0.089 0.000 0.245 1002 A C -0.347 177.321 177.584 0.140 0.000 1.056 1002 A CA 0.569 52.607 52.037 0.001 0.000 0.757 1002 A CB -0.347 18.553 19.000 -0.167 0.000 0.979 1002 A HN 0.628 nan 8.150 nan 0.000 0.508 1003 D N 4.296 124.800 120.400 0.174 0.000 2.352 1003 D HA 0.208 4.795 4.640 -0.089 0.000 0.245 1003 D C -0.946 175.483 176.300 0.215 0.000 1.224 1003 D CA -1.949 52.146 54.000 0.158 0.000 0.879 1003 D CB 0.946 41.806 40.800 0.100 0.000 1.057 1003 D HN 0.270 nan 8.370 nan 0.000 0.491 1004 P HA -0.189 nan 4.420 nan 0.000 0.219 1004 P C 1.440 178.641 177.300 -0.165 0.000 1.146 1004 P CA 0.646 63.716 63.100 -0.050 0.000 0.808 1004 P CB 0.301 31.996 31.700 -0.008 0.000 0.779 1005 S N -0.117 115.545 115.700 -0.063 0.000 2.387 1005 S HA -0.151 4.266 4.470 -0.089 0.000 0.230 1005 S C 2.032 176.578 174.600 -0.090 0.000 1.035 1005 S CA 1.008 59.169 58.200 -0.065 0.000 1.014 1005 S CB -1.082 62.104 63.200 -0.022 0.000 0.836 1005 S HN 0.057 nan 8.310 nan 0.000 0.466 1006 L N 1.381 122.565 121.223 -0.065 0.000 2.129 1006 L HA -0.127 4.160 4.340 -0.089 0.000 0.212 1006 L C 2.542 179.326 176.870 -0.143 0.000 1.087 1006 L CA 1.577 56.394 54.840 -0.039 0.000 0.757 1006 L CB -0.604 41.522 42.059 0.112 0.000 0.896 1006 L HN 0.499 nan 8.230 nan 0.000 0.434 1007 N N 0.002 118.458 118.700 -0.407 0.000 2.463 1007 N HA -0.049 4.638 4.740 -0.089 0.000 0.181 1007 N C 0.069 175.440 175.510 -0.233 0.000 1.078 1007 N CA -0.071 52.717 53.050 -0.436 0.000 0.902 1007 N CB 0.202 38.145 38.487 -0.907 0.000 0.970 1007 N HN 0.449 nan 8.380 nan 0.000 0.451 1008 N N 2.768 121.360 118.700 -0.181 0.000 2.415 1008 N HA 0.172 4.859 4.740 -0.089 0.000 0.246 1008 N C -2.445 173.022 175.510 -0.072 0.000 1.078 1008 N CA -1.219 51.765 53.050 -0.111 0.000 0.942 1008 N CB 1.174 39.606 38.487 -0.093 0.000 1.140 1008 N HN 0.249 nan 8.380 nan 0.000 0.501 1009 P HA -0.022 nan 4.420 nan 0.000 0.269 1009 P C -0.108 177.174 177.300 -0.030 0.000 1.215 1009 P CA -0.318 62.760 63.100 -0.037 0.000 0.780 1009 P CB 0.699 32.380 31.700 -0.032 0.000 0.898 1010 V N 0.638 120.538 119.914 -0.022 0.000 2.585 1010 V HA 0.124 4.190 4.120 -0.089 0.000 0.296 1010 V C 0.675 176.759 176.094 -0.017 0.000 1.035 1010 V CA -0.650 61.639 62.300 -0.018 0.000 1.084 1010 V CB 0.065 31.880 31.823 -0.014 0.000 0.953 1010 V HN 0.369 nan 8.190 nan 0.000 0.483 1011 V N 4.868 124.772 119.914 -0.015 0.000 2.334 1011 V HA 0.462 4.529 4.120 -0.089 0.000 0.267 1011 V C 0.399 176.487 176.094 -0.010 0.000 1.040 1011 V CA -0.715 61.577 62.300 -0.013 0.000 0.866 1011 V CB 0.508 32.323 31.823 -0.014 0.000 1.019 1011 V HN 0.982 nan 8.190 nan 0.000 0.468 1012 I N 1.811 122.375 120.570 -0.010 0.000 2.581 1012 I HA 0.217 4.333 4.170 -0.089 0.000 0.285 1012 I C 1.258 177.371 176.117 -0.006 0.000 1.129 1012 I CA 0.017 61.312 61.300 -0.008 0.000 1.397 1012 I CB 1.043 39.038 38.000 -0.009 0.000 1.399 1012 I HN 0.642 nan 8.210 nan 0.000 0.537 1013 Q N 5.440 125.238 119.800 -0.004 0.000 2.534 1013 Q HA 0.016 4.303 4.340 -0.089 0.000 0.218 1013 Q C 0.179 176.178 176.000 -0.002 0.000 0.989 1013 Q CA 1.313 57.114 55.803 -0.002 0.000 0.903 1013 Q CB -0.316 28.423 28.738 0.000 0.000 0.942 1013 Q HN 0.989 nan 8.270 nan 0.000 0.501 1014 A N -2.682 120.136 122.820 -0.003 0.000 2.187 1014 A HA 0.272 4.539 4.320 -0.089 0.000 0.589 1014 A C 0.228 177.810 177.584 -0.004 0.000 0.245 1014 A CA -0.131 51.904 52.037 -0.004 0.000 0.252 1014 A CB -0.907 18.092 19.000 -0.002 0.000 3.358 1014 A HN 0.220 nan 8.150 nan 0.000 0.492 1015 T N 0.050 114.601 114.554 -0.006 0.000 2.482 1015 T HA 0.854 5.151 4.350 -0.089 0.000 0.211 1015 T C 0.247 174.943 174.700 -0.007 0.000 0.922 1015 T CA 0.111 62.206 62.100 -0.008 0.000 1.141 1015 T CB 0.164 69.024 68.868 -0.012 0.000 2.503 1015 T HN 1.869 nan 8.240 nan 0.000 0.487 1016 R N 1.189 121.683 120.500 -0.010 0.000 2.920 1016 R HA -0.074 4.212 4.340 -0.089 0.000 0.282 1016 R C -1.001 175.294 176.300 -0.008 0.000 0.954 1016 R CA -0.077 56.017 56.100 -0.009 0.000 0.659 1016 R CB -2.270 28.026 30.300 -0.007 0.000 1.559 1016 R HN 0.795 nan 8.270 nan 0.000 0.443 1017 L N 0.474 121.691 121.223 -0.011 0.000 2.289 1017 L HA 0.432 4.719 4.340 -0.089 0.000 0.285 1017 L C 0.885 177.748 176.870 -0.011 0.000 1.049 1017 L CA -0.128 54.706 54.840 -0.010 0.000 0.804 1017 L CB 1.165 43.215 42.059 -0.015 0.000 1.195 1017 L HN 0.301 nan 8.230 nan 0.000 0.428 1018 D N 3.402 123.797 120.400 -0.009 0.000 2.500 1018 D HA 0.117 4.704 4.640 -0.089 0.000 0.217 1018 D C 0.899 177.193 176.300 -0.008 0.000 1.159 1018 D CA 0.766 54.760 54.000 -0.009 0.000 0.828 1018 D CB 1.038 41.833 40.800 -0.009 0.000 1.039 1018 D HN 0.881 nan 8.370 nan 0.000 0.512 1019 A N 0.461 123.277 122.820 -0.007 0.000 3.201 1019 A HA -0.227 4.040 4.320 -0.089 0.000 0.260 1019 A C 1.382 178.961 177.584 -0.008 0.000 1.222 1019 A CA 1.535 53.569 52.037 -0.004 0.000 1.124 1019 A CB -2.514 16.484 19.000 -0.003 0.000 1.155 1019 A HN 0.490 nan 8.150 nan 0.000 0.924 1020 S N -0.944 114.749 115.700 -0.012 0.000 2.603 1020 S HA 0.405 4.821 4.470 -0.089 0.000 0.232 1020 S C 1.288 175.875 174.600 -0.022 0.000 1.016 1020 S CA 0.515 58.706 58.200 -0.016 0.000 0.976 1020 S CB -0.566 62.626 63.200 -0.013 0.000 0.921 1020 S HN 1.578 nan 8.310 nan 0.000 0.516 1021 I N -1.197 119.361 120.570 -0.021 0.000 3.968 1021 I HA 0.463 4.580 4.170 -0.089 0.000 0.328 1021 I C -0.033 176.059 176.117 -0.041 0.000 1.290 1021 I CA -0.439 60.846 61.300 -0.025 0.000 1.163 1021 I CB 0.016 38.008 38.000 -0.013 0.000 1.024 1021 I HN 0.063 nan 8.210 nan 0.000 0.413 1022 L N 2.702 123.897 121.223 -0.046 0.000 2.418 1022 L HA 0.414 4.700 4.340 -0.089 0.000 0.265 1022 L C -2.134 174.629 176.870 -0.177 0.000 1.143 1022 L CA -1.702 53.084 54.840 -0.090 0.000 0.809 1022 L CB 0.033 42.076 42.059 -0.026 0.000 1.124 1022 L HN -0.048 nan 8.230 nan 0.000 0.456 1023 P HA 0.291 nan 4.420 nan 0.000 0.282 1023 P C -0.925 176.188 177.300 -0.311 0.000 1.274 1023 P CA -0.565 62.310 63.100 -0.373 0.000 0.770 1023 P CB 0.767 32.134 31.700 -0.556 0.000 0.867 1024 R N 3.113 123.522 120.500 -0.152 0.000 2.404 1024 R HA 0.382 4.669 4.340 -0.089 0.000 0.291 1024 R C 0.229 176.497 176.300 -0.053 0.000 1.025 1024 R CA -0.296 55.760 56.100 -0.073 0.000 0.991 1024 R CB -0.455 29.822 30.300 -0.039 0.000 1.053 1024 R HN 0.340 nan 8.270 nan 0.000 0.479 1025 N N 0.282 118.979 118.700 -0.005 0.000 2.815 1025 N HA -0.173 4.513 4.740 -0.089 0.000 0.248 1025 N C -0.078 175.444 175.510 0.019 0.000 1.110 1025 N CA 1.181 54.240 53.050 0.014 0.000 0.699 1025 N CB -1.209 37.278 38.487 0.001 0.000 1.040 1025 N HN 0.408 nan 8.380 nan 0.000 0.555 1026 V N -3.181 116.761 119.914 0.047 0.000 3.071 1026 V HA 0.383 4.450 4.120 -0.089 0.000 0.244 1026 V C -0.427 175.875 176.094 0.347 0.000 1.644 1026 V CA -0.009 62.350 62.300 0.099 0.000 1.090 1026 V CB 0.237 32.044 31.823 -0.027 0.000 0.981 1026 V HN 0.112 nan 8.190 nan 0.000 0.422 1027 F N 3.162 123.171 119.950 0.100 0.000 2.436 1027 F HA 0.633 5.107 4.527 -0.089 0.000 0.340 1027 F C 1.151 177.030 175.800 0.132 0.000 1.113 1027 F CA -0.509 57.599 58.000 0.180 0.000 1.022 1027 F CB 1.990 41.131 39.000 0.235 0.000 1.128 1027 F HN 0.335 nan 8.300 nan 0.000 0.466 1028 S N 2.481 118.358 115.700 0.295 0.000 2.598 1028 S HA 0.006 4.423 4.470 -0.089 0.000 0.256 1028 S C 1.143 175.854 174.600 0.185 0.000 1.350 1028 S CA -0.566 57.740 58.200 0.176 0.000 0.984 1028 S CB 1.150 64.414 63.200 0.106 0.000 0.930 1028 S HN 0.858 nan 8.310 nan 0.000 0.577 1029 K N 0.513 120.987 120.400 0.122 0.000 2.026 1029 K HA -0.103 4.164 4.320 -0.089 0.000 0.208 1029 K C 2.235 178.900 176.600 0.109 0.000 1.048 1029 K CA 1.569 57.919 56.287 0.104 0.000 0.929 1029 K CB -0.624 31.918 32.500 0.070 0.000 0.713 1029 K HN 0.577 nan 8.250 nan 0.000 0.439 1030 S N 0.169 115.931 115.700 0.104 0.000 2.351 1030 S HA -0.194 4.222 4.470 -0.089 0.000 0.220 1030 S C 1.650 176.344 174.600 0.157 0.000 1.035 1030 S CA 1.428 59.692 58.200 0.107 0.000 1.031 1030 S CB -0.622 62.624 63.200 0.077 0.000 0.928 1030 S HN 0.447 nan 8.310 nan 0.000 0.433 1031 Y N 1.869 122.171 120.300 0.003 0.000 2.298 1031 Y HA -0.086 4.410 4.550 -0.089 0.000 0.287 1031 Y C 1.901 177.845 175.900 0.073 0.000 1.164 1031 Y CA 0.749 58.828 58.100 -0.034 0.000 1.229 1031 Y CB -0.444 37.902 38.460 -0.191 0.000 0.977 1031 Y HN 0.191 nan 8.280 nan 0.000 0.538 1032 L N -1.078 120.193 121.223 0.079 0.000 2.027 1032 L HA -0.226 4.061 4.340 -0.089 0.000 0.206 1032 L C 2.306 179.185 176.870 0.014 0.000 1.074 1032 L CA 1.315 56.190 54.840 0.058 0.000 0.745 1032 L CB -0.384 41.752 42.059 0.128 0.000 0.898 1032 L HN 0.246 nan 8.230 nan 0.000 0.433 1033 L N -1.641 119.613 121.223 0.050 0.000 2.083 1033 L HA -0.285 4.001 4.340 -0.089 0.000 0.209 1033 L C 2.505 179.392 176.870 0.028 0.000 1.083 1033 L CA 1.324 56.187 54.840 0.037 0.000 0.752 1033 L CB -0.733 41.359 42.059 0.055 0.000 0.899 1033 L HN 0.292 nan 8.230 nan 0.000 0.433 1034 Y N 0.406 120.660 120.300 -0.076 0.000 2.114 1034 Y HA -0.249 4.248 4.550 -0.089 0.000 0.284 1034 Y C 2.447 178.256 175.900 -0.152 0.000 1.143 1034 Y CA 1.723 59.771 58.100 -0.086 0.000 1.135 1034 Y CB -0.304 38.130 38.460 -0.042 0.000 0.980 1034 Y HN -0.180 nan 8.280 nan 0.000 0.499 1035 V N 0.621 120.438 119.914 -0.163 0.000 2.568 1035 V HA -0.325 3.741 4.120 -0.089 0.000 0.253 1035 V C 2.262 178.246 176.094 -0.182 0.000 1.072 1035 V CA 2.116 64.266 62.300 -0.249 0.000 1.084 1035 V CB -0.598 31.032 31.823 -0.322 0.000 0.676 1035 V HN 0.484 nan 8.190 nan 0.000 0.469 1036 I N -0.190 120.300 120.570 -0.132 0.000 2.400 1036 I HA -0.096 4.020 4.170 -0.089 0.000 0.248 1036 I C 2.597 178.642 176.117 -0.120 0.000 1.109 1036 I CA 1.141 62.385 61.300 -0.094 0.000 1.425 1036 I CB -0.482 37.487 38.000 -0.052 0.000 1.094 1036 I HN 0.260 nan 8.210 nan 0.000 0.425 1037 A N 0.213 122.941 122.820 -0.154 0.000 1.898 1037 A HA -0.277 3.990 4.320 -0.089 0.000 0.216 1037 A C 2.274 179.725 177.584 -0.222 0.000 1.181 1037 A CA 1.736 53.676 52.037 -0.162 0.000 0.620 1037 A CB -0.702 18.206 19.000 -0.153 0.000 0.819 1037 A HN 0.470 nan 8.150 nan 0.000 0.442 1038 Q N -0.479 119.100 119.800 -0.368 0.000 2.291 1038 Q HA -0.076 4.211 4.340 -0.089 0.000 0.206 1038 Q C 1.867 177.753 176.000 -0.189 0.000 0.976 1038 Q CA 1.433 57.025 55.803 -0.353 0.000 0.875 1038 Q CB -0.476 27.947 28.738 -0.525 0.000 0.927 1038 Q HN 0.596 nan 8.270 nan 0.000 0.450 1039 G N -0.190 108.516 108.800 -0.156 0.000 2.404 1039 G HA2 -0.281 3.625 3.960 -0.089 0.000 0.215 1039 G HA3 -0.281 3.625 3.960 -0.089 0.000 0.215 1039 G C 1.497 176.352 174.900 -0.075 0.000 1.174 1039 G CA 1.292 46.336 45.100 -0.094 0.000 0.780 1039 G HN 0.558 nan 8.290 nan 0.000 0.537 1040 T N -1.297 113.210 114.554 -0.078 0.000 2.904 1040 T HA -0.050 4.247 4.350 -0.089 0.000 0.267 1040 T C 1.786 176.451 174.700 -0.058 0.000 1.059 1040 T CA 1.538 63.602 62.100 -0.059 0.000 1.137 1040 T CB -0.185 68.651 68.868 -0.053 0.000 0.879 1040 T HN 0.112 nan 8.240 nan 0.000 0.467 1041 D N 1.322 121.676 120.400 -0.077 0.000 2.084 1041 D HA -0.054 4.532 4.640 -0.089 0.000 0.194 1041 D C 2.366 178.635 176.300 -0.051 0.000 0.990 1041 D CA 0.960 54.921 54.000 -0.066 0.000 0.826 1041 D CB -0.517 40.231 40.800 -0.087 0.000 0.971 1041 D HN 0.258 nan 8.370 nan 0.000 0.453 1042 V N 1.287 121.167 119.914 -0.057 0.000 2.380 1042 V HA -0.237 3.829 4.120 -0.089 0.000 0.251 1042 V C 2.490 178.565 176.094 -0.031 0.000 1.063 1042 V CA 2.124 64.400 62.300 -0.040 0.000 1.055 1042 V CB -0.964 30.836 31.823 -0.039 0.000 0.657 1042 V HN 0.250 nan 8.190 nan 0.000 0.455 1043 G N -0.540 108.239 108.800 -0.034 0.000 2.453 1043 G HA2 -0.232 3.674 3.960 -0.089 0.000 0.215 1043 G HA3 -0.232 3.674 3.960 -0.089 0.000 0.215 1043 G C 1.795 176.681 174.900 -0.022 0.000 1.201 1043 G CA 1.037 46.121 45.100 -0.026 0.000 0.784 1043 G HN 0.625 nan 8.290 nan 0.000 0.545 1044 A N 0.497 123.302 122.820 -0.025 0.000 1.940 1044 A HA 0.019 4.286 4.320 -0.089 0.000 0.219 1044 A C 2.417 179.991 177.584 -0.016 0.000 1.176 1044 A CA 1.409 53.434 52.037 -0.020 0.000 0.631 1044 A CB -0.347 18.640 19.000 -0.022 0.000 0.814 1044 A HN 0.413 nan 8.150 nan 0.000 0.446 1045 I N -0.616 119.943 120.570 -0.018 0.000 2.353 1045 I HA -0.194 3.922 4.170 -0.089 0.000 0.248 1045 I C 2.912 179.022 176.117 -0.011 0.000 1.119 1045 I CA 0.795 62.087 61.300 -0.014 0.000 1.417 1045 I CB -0.294 37.697 38.000 -0.015 0.000 1.078 1045 I HN 0.350 nan 8.210 nan 0.000 0.421 1046 A N 0.973 123.785 122.820 -0.013 0.000 1.933 1046 A HA -0.135 4.132 4.320 -0.089 0.000 0.218 1046 A C 2.408 179.986 177.584 -0.010 0.000 1.175 1046 A CA 1.968 53.998 52.037 -0.012 0.000 0.628 1046 A CB -1.310 17.682 19.000 -0.013 0.000 0.814 1046 A HN 0.455 nan 8.150 nan 0.000 0.444 1047 G N -0.495 108.299 108.800 -0.011 0.000 2.394 1047 G HA2 -0.185 3.721 3.960 -0.089 0.000 0.215 1047 G HA3 -0.185 3.721 3.960 -0.089 0.000 0.215 1047 G C 1.616 176.513 174.900 -0.006 0.000 1.165 1047 G CA 1.289 46.384 45.100 -0.009 0.000 0.784 1047 G HN 0.514 nan 8.290 nan 0.000 0.535 1048 K N 1.206 121.603 120.400 -0.006 0.000 2.097 1048 K HA 0.140 4.407 4.320 -0.089 0.000 0.206 1048 K C 2.591 179.191 176.600 -0.001 0.000 1.049 1048 K CA 1.481 57.767 56.287 -0.003 0.000 0.933 1048 K CB -0.583 31.915 32.500 -0.003 0.000 0.717 1048 K HN 0.164 nan 8.250 nan 0.000 0.442 1049 A N 0.616 123.435 122.820 -0.002 0.000 1.969 1049 A HA -0.109 4.158 4.320 -0.089 0.000 0.218 1049 A C 1.777 179.361 177.584 -0.001 0.000 1.169 1049 A CA 1.587 53.624 52.037 -0.001 0.000 0.635 1049 A CB -0.518 18.480 19.000 -0.003 0.000 0.810 1049 A HN 0.357 nan 8.150 nan 0.000 0.445 1050 N N 0.057 118.754 118.700 -0.004 0.000 2.207 1050 N HA -0.085 4.601 4.740 -0.089 0.000 0.182 1050 N C 1.562 177.073 175.510 0.001 0.000 1.020 1050 N CA 1.470 54.517 53.050 -0.006 0.000 0.858 1050 N CB -0.347 38.133 38.487 -0.010 0.000 0.991 1050 N HN 0.663 nan 8.380 nan 0.000 0.427 1051 E N 0.693 120.895 120.200 0.004 0.000 2.150 1051 E HA -0.006 4.290 4.350 -0.089 0.000 0.193 1051 E C 1.849 178.459 176.600 0.017 0.000 0.985 1051 E CA 0.954 57.360 56.400 0.010 0.000 0.814 1051 E CB -0.011 29.693 29.700 0.007 0.000 0.752 1051 E HN 0.321 nan 8.360 nan 0.000 0.466 1052 A N 1.119 123.948 122.820 0.014 0.000 1.897 1052 A HA -0.031 4.236 4.320 -0.089 0.000 0.215 1052 A C 2.433 180.034 177.584 0.029 0.000 1.181 1052 A CA 1.462 53.510 52.037 0.018 0.000 0.620 1052 A CB -1.053 17.954 19.000 0.013 0.000 0.821 1052 A HN 0.348 nan 8.150 nan 0.000 0.443 1053 G N -0.511 108.304 108.800 0.025 0.000 2.422 1053 G HA2 -0.257 3.649 3.960 -0.089 0.000 0.218 1053 G HA3 -0.257 3.649 3.960 -0.089 0.000 0.218 1053 G C 1.602 176.543 174.900 0.069 0.000 1.146 1053 G CA 1.327 46.448 45.100 0.036 0.000 0.769 1053 G HN 0.623 nan 8.290 nan 0.000 0.547 1054 Q N 0.647 120.481 119.800 0.056 0.000 2.167 1054 Q HA 0.118 4.405 4.340 -0.089 0.000 0.202 1054 Q C 2.413 178.483 176.000 0.116 0.000 0.970 1054 Q CA 2.052 57.909 55.803 0.091 0.000 0.855 1054 Q CB -0.758 28.011 28.738 0.051 0.000 0.911 1054 Q HN 0.274 nan 8.270 nan 0.000 0.438 1055 G N -0.210 108.632 108.800 0.070 0.000 2.403 1055 G HA2 -0.096 3.811 3.960 -0.089 0.000 0.216 1055 G HA3 -0.096 3.811 3.960 -0.089 0.000 0.216 1055 G C 1.462 176.392 174.900 0.050 0.000 1.154 1055 G CA 0.559 45.690 45.100 0.051 0.000 0.784 1055 G HN 0.510 nan 8.290 nan 0.000 0.538 1056 A N -0.175 122.683 122.820 0.064 0.000 1.968 1056 A HA 0.056 4.322 4.320 -0.089 0.000 0.217 1056 A C 2.107 179.739 177.584 0.079 0.000 1.169 1056 A CA 1.399 53.470 52.037 0.056 0.000 0.638 1056 A CB -0.563 18.471 19.000 0.057 0.000 0.812 1056 A HN 0.482 nan 8.150 nan 0.000 0.446 1057 Y N 0.858 121.155 120.300 -0.004 0.000 2.200 1057 Y HA -0.215 4.282 4.550 -0.089 0.000 0.290 1057 Y C 1.868 177.765 175.900 -0.005 0.000 1.137 1057 Y CA 1.819 59.917 58.100 -0.004 0.000 1.163 1057 Y CB 0.014 38.471 38.460 -0.004 0.000 0.988 1057 Y HN 0.323 nan 8.280 nan 0.000 0.518 1058 D N 0.342 120.710 120.400 -0.055 0.000 2.117 1058 D HA -0.186 4.401 4.640 -0.089 0.000 0.197 1058 D C 2.278 178.494 176.300 -0.141 0.000 0.987 1058 D CA 1.419 55.341 54.000 -0.131 0.000 0.829 1058 D CB -0.618 40.172 40.800 -0.016 0.000 0.961 1058 D HN 0.496 nan 8.370 nan 0.000 0.460 1059 A N 0.803 123.574 122.820 -0.080 0.000 1.908 1059 A HA -0.251 4.016 4.320 -0.089 0.000 0.218 1059 A C 2.125 179.651 177.584 -0.097 0.000 1.181 1059 A CA 1.578 53.574 52.037 -0.068 0.000 0.627 1059 A CB -0.646 18.334 19.000 -0.034 0.000 0.818 1059 A HN 0.234 nan 8.150 nan 0.000 0.445 1060 Q N -0.704 119.021 119.800 -0.125 0.000 2.119 1060 Q HA -0.073 4.213 4.340 -0.089 0.000 0.201 1060 Q C 2.116 178.001 176.000 -0.193 0.000 0.972 1060 Q CA 1.399 57.123 55.803 -0.132 0.000 0.847 1060 Q CB -0.232 28.444 28.738 -0.102 0.000 0.903 1060 Q HN 0.510 nan 8.270 nan 0.000 0.433 1061 V N 1.132 120.854 119.914 -0.321 0.000 2.427 1061 V HA -0.258 3.809 4.120 -0.089 0.000 0.248 1061 V C 2.202 178.194 176.094 -0.170 0.000 1.051 1061 V CA 1.940 64.057 62.300 -0.305 0.000 1.048 1061 V CB -0.371 31.199 31.823 -0.421 0.000 0.666 1061 V HN 0.263 nan 8.190 nan 0.000 0.456 1062 K N 0.607 120.921 120.400 -0.143 0.000 2.148 1062 K HA -0.130 4.137 4.320 -0.089 0.000 0.204 1062 K C 1.897 178.449 176.600 -0.080 0.000 1.050 1062 K CA 1.437 57.668 56.287 -0.093 0.000 0.942 1062 K CB -0.262 32.193 32.500 -0.075 0.000 0.724 1062 K HN 0.358 nan 8.250 nan 0.000 0.446 1063 N N 1.307 119.957 118.700 -0.083 0.000 2.166 1063 N HA -0.133 4.554 4.740 -0.089 0.000 0.186 1063 N C 0.974 176.445 175.510 -0.065 0.000 1.019 1063 N CA 1.438 54.448 53.050 -0.066 0.000 0.856 1063 N CB -0.313 38.139 38.487 -0.058 0.000 0.993 1063 N HN 0.297 nan 8.380 nan 0.000 0.426 1064 D N 0.563 120.919 120.400 -0.074 0.000 2.097 1064 D HA -0.156 4.430 4.640 -0.089 0.000 0.195 1064 D C 1.785 178.049 176.300 -0.060 0.000 0.989 1064 D CA 0.788 54.750 54.000 -0.063 0.000 0.827 1064 D CB -0.278 40.482 40.800 -0.067 0.000 0.966 1064 D HN 0.522 nan 8.370 nan 0.000 0.456 1065 E N 0.623 120.784 120.200 -0.065 0.000 2.110 1065 E HA -0.221 4.076 4.350 -0.089 0.000 0.193 1065 E C 1.759 178.318 176.600 -0.068 0.000 0.988 1065 E CA 0.983 57.347 56.400 -0.060 0.000 0.804 1065 E CB 0.042 29.708 29.700 -0.058 0.000 0.745 1065 E HN 0.330 nan 8.360 nan 0.000 0.458 1066 Q N -0.051 119.706 119.800 -0.071 0.000 2.187 1066 Q HA -0.111 4.176 4.340 -0.089 0.000 0.199 1066 Q C 1.678 177.624 176.000 -0.091 0.000 0.957 1066 Q CA 1.103 56.856 55.803 -0.084 0.000 0.857 1066 Q CB 0.142 28.837 28.738 -0.071 0.000 0.929 1066 Q HN 0.305 nan 8.270 nan 0.000 0.453 1067 D N 0.123 120.481 120.400 -0.070 0.000 2.178 1067 D HA -0.107 4.480 4.640 -0.089 0.000 0.202 1067 D C 1.914 178.175 176.300 -0.064 0.000 0.974 1067 D CA 0.801 54.764 54.000 -0.061 0.000 0.841 1067 D CB 0.145 40.918 40.800 -0.045 0.000 0.953 1067 D HN 0.040 nan 8.370 nan 0.000 0.478 1068 V N 0.772 120.649 119.914 -0.063 0.000 2.358 1068 V HA -0.190 3.877 4.120 -0.089 0.000 0.246 1068 V C 2.424 178.472 176.094 -0.077 0.000 1.047 1068 V CA 1.661 63.928 62.300 -0.055 0.000 1.035 1068 V CB -0.400 31.397 31.823 -0.043 0.000 0.658 1068 V HN 0.186 nan 8.190 nan 0.000 0.452 1069 E N 0.090 120.218 120.200 -0.121 0.000 2.106 1069 E HA -0.177 4.119 4.350 -0.089 0.000 0.192 1069 E C 2.228 178.621 176.600 -0.343 0.000 0.984 1069 E CA 1.064 57.336 56.400 -0.214 0.000 0.806 1069 E CB -0.113 29.434 29.700 -0.255 0.000 0.750 1069 E HN 0.550 nan 8.360 nan 0.000 0.458 1070 L N 0.364 121.435 121.223 -0.253 0.000 2.046 1070 L HA -0.157 4.129 4.340 -0.089 0.000 0.208 1070 L C 2.654 179.480 176.870 -0.073 0.000 1.077 1070 L CA 1.046 55.773 54.840 -0.189 0.000 0.747 1070 L CB -0.475 41.520 42.059 -0.106 0.000 0.896 1070 L HN 0.249 nan 8.230 nan 0.000 0.432 1071 A N -0.153 122.634 122.820 -0.054 0.000 1.940 1071 A HA -0.303 3.963 4.320 -0.089 0.000 0.219 1071 A C 1.964 179.557 177.584 0.014 0.000 1.176 1071 A CA 2.235 54.263 52.037 -0.015 0.000 0.631 1071 A CB -0.611 18.378 19.000 -0.018 0.000 0.814 1071 A HN 0.459 nan 8.150 nan 0.000 0.446 1072 D N -1.612 118.799 120.400 0.018 0.000 2.149 1072 D HA -0.141 4.445 4.640 -0.089 0.000 0.201 1072 D C 1.713 178.117 176.300 0.173 0.000 0.972 1072 D CA 1.281 55.327 54.000 0.077 0.000 0.835 1072 D CB -0.189 40.660 40.800 0.083 0.000 0.966 1072 D HN 0.528 nan 8.370 nan 0.000 0.476 1073 H N -0.043 119.022 119.070 -0.009 0.000 2.326 1073 H HA -0.010 4.493 4.556 -0.089 0.000 0.301 1073 H C 1.827 177.149 175.328 -0.009 0.000 1.081 1073 H CA 1.539 57.582 56.048 -0.009 0.000 1.334 1073 H CB -0.578 29.178 29.762 -0.009 0.000 1.385 1073 H HN 0.196 nan 8.280 nan 0.000 0.504 1074 E N 0.794 121.070 120.200 0.127 0.000 2.070 1074 E HA -0.188 4.109 4.350 -0.089 0.000 0.197 1074 E C 2.298 178.920 176.600 0.037 0.000 1.004 1074 E CA 1.590 58.026 56.400 0.060 0.000 0.805 1074 E CB -0.411 29.311 29.700 0.035 0.000 0.744 1074 E HN 0.409 nan 8.360 nan 0.000 0.451 1075 A N 0.350 123.191 122.820 0.036 0.000 1.898 1075 A HA -0.137 4.130 4.320 -0.089 0.000 0.216 1075 A C 2.256 179.847 177.584 0.012 0.000 1.181 1075 A CA 1.692 53.741 52.037 0.020 0.000 0.620 1075 A CB -0.455 18.556 19.000 0.019 0.000 0.819 1075 A HN 0.233 nan 8.150 nan 0.000 0.442 1076 R N -0.702 119.808 120.500 0.017 0.000 2.115 1076 R HA 0.080 4.366 4.340 -0.089 0.000 0.230 1076 R C 1.867 178.153 176.300 -0.022 0.000 1.111 1076 R CA 1.290 57.386 56.100 -0.006 0.000 0.976 1076 R CB -0.347 29.944 30.300 -0.015 0.000 0.870 1076 R HN 0.565 nan 8.270 nan 0.000 0.445 1077 I N 1.371 121.932 120.570 -0.015 0.000 2.286 1077 I HA -0.261 3.856 4.170 -0.089 0.000 0.245 1077 I C 2.135 178.241 176.117 -0.019 0.000 1.104 1077 I CA 1.277 62.564 61.300 -0.022 0.000 1.397 1077 I CB -0.137 37.856 38.000 -0.010 0.000 1.072 1077 I HN 0.155 nan 8.210 nan 0.000 0.417 1078 K N 0.437 120.831 120.400 -0.010 0.000 2.148 1078 K HA -0.237 4.030 4.320 -0.089 0.000 0.204 1078 K C 2.067 178.653 176.600 -0.023 0.000 1.050 1078 K CA 1.262 57.541 56.287 -0.014 0.000 0.942 1078 K CB -0.331 32.165 32.500 -0.007 0.000 0.724 1078 K HN 0.127 nan 8.250 nan 0.000 0.446 1079 Q N 1.419 121.205 119.800 -0.024 0.000 2.172 1079 Q HA 0.058 4.345 4.340 -0.089 0.000 0.200 1079 Q C 1.944 177.914 176.000 -0.051 0.000 0.964 1079 Q CA 1.132 56.916 55.803 -0.032 0.000 0.855 1079 Q CB -0.103 28.620 28.738 -0.025 0.000 0.918 1079 Q HN 0.431 nan 8.270 nan 0.000 0.444 1080 L N -0.100 121.093 121.223 -0.050 0.000 2.093 1080 L HA -0.117 4.170 4.340 -0.089 0.000 0.208 1080 L C 2.437 179.261 176.870 -0.076 0.000 1.085 1080 L CA 1.106 55.906 54.840 -0.067 0.000 0.755 1080 L CB -0.284 41.743 42.059 -0.055 0.000 0.904 1080 L HN 0.170 nan 8.230 nan 0.000 0.435 1081 R N 0.864 121.331 120.500 -0.055 0.000 2.092 1081 R HA -0.105 4.182 4.340 -0.089 0.000 0.231 1081 R C 1.945 178.210 176.300 -0.058 0.000 1.119 1081 R CA 1.603 57.674 56.100 -0.049 0.000 0.970 1081 R CB -0.633 29.648 30.300 -0.031 0.000 0.864 1081 R HN 0.288 nan 8.270 nan 0.000 0.440 1082 I N 0.495 121.030 120.570 -0.058 0.000 2.163 1082 I HA -0.250 3.867 4.170 -0.089 0.000 0.240 1082 I C 1.478 177.536 176.117 -0.098 0.000 1.081 1082 I CA 1.686 62.951 61.300 -0.058 0.000 1.353 1082 I CB -0.412 37.562 38.000 -0.044 0.000 1.054 1082 I HN 0.152 nan 8.210 nan 0.000 0.407 1083 D N 0.532 120.846 120.400 -0.143 0.000 2.123 1083 D HA -0.151 4.435 4.640 -0.089 0.000 0.196 1083 D C 2.261 178.287 176.300 -0.457 0.000 0.992 1083 D CA 1.123 54.955 54.000 -0.280 0.000 0.833 1083 D CB -0.307 40.326 40.800 -0.279 0.000 0.954 1083 D HN 0.135 nan 8.370 nan 0.000 0.455 1084 V N 1.004 120.751 119.914 -0.278 0.000 2.453 1084 V HA -0.162 3.904 4.120 -0.089 0.000 0.247 1084 V C 1.762 177.813 176.094 -0.072 0.000 1.048 1084 V CA 1.467 63.656 62.300 -0.185 0.000 1.049 1084 V CB -0.284 31.487 31.823 -0.087 0.000 0.672 1084 V HN 0.049 nan 8.190 nan 0.000 0.457 1085 D N -0.099 120.264 120.400 -0.061 0.000 2.144 1085 D HA -0.161 4.425 4.640 -0.089 0.000 0.200 1085 D C 1.913 178.215 176.300 0.003 0.000 0.978 1085 D CA 1.479 55.468 54.000 -0.019 0.000 0.833 1085 D CB -0.258 40.530 40.800 -0.021 0.000 0.961 1085 D HN 0.478 nan 8.370 nan 0.000 0.470 1086 D N -0.254 120.136 120.400 -0.017 0.000 2.097 1086 D HA -0.164 4.423 4.640 -0.089 0.000 0.195 1086 D C 1.819 178.193 176.300 0.124 0.000 0.989 1086 D CA 1.334 55.353 54.000 0.032 0.000 0.827 1086 D CB -0.166 40.643 40.800 0.015 0.000 0.966 1086 D HN 0.399 nan 8.370 nan 0.000 0.456 1087 H N -0.991 118.078 119.070 -0.003 0.000 2.387 1087 H HA -0.115 4.388 4.556 -0.089 0.000 0.299 1087 H C 1.865 177.192 175.328 -0.003 0.000 1.099 1087 H CA 1.097 57.143 56.048 -0.003 0.000 1.315 1087 H CB 0.153 29.912 29.762 -0.004 0.000 1.380 1087 H HN 0.181 nan 8.280 nan 0.000 0.513 1088 E N 0.953 121.229 120.200 0.127 0.000 2.058 1088 E HA -0.149 4.148 4.350 -0.089 0.000 0.194 1088 E C 2.322 178.949 176.600 0.046 0.000 0.997 1088 E CA 1.667 58.106 56.400 0.066 0.000 0.801 1088 E CB -0.148 29.575 29.700 0.039 0.000 0.746 1088 E HN 0.176 nan 8.360 nan 0.000 0.450 1089 S N -0.029 115.698 115.700 0.045 0.000 2.368 1089 S HA -0.090 4.327 4.470 -0.089 0.000 0.225 1089 S C 1.911 176.527 174.600 0.027 0.000 1.030 1089 S CA 1.254 59.473 58.200 0.031 0.000 0.999 1089 S CB -0.236 62.981 63.200 0.028 0.000 0.844 1089 S HN 0.296 nan 8.310 nan 0.000 0.459 1090 R N 0.403 120.924 120.500 0.036 0.000 2.115 1090 R HA 0.124 4.410 4.340 -0.089 0.000 0.226 1090 R C 2.104 178.404 176.300 0.000 0.000 1.100 1090 R CA 0.907 57.017 56.100 0.017 0.000 0.980 1090 R CB -0.378 29.931 30.300 0.016 0.000 0.875 1090 R HN 0.414 nan 8.270 nan 0.000 0.445 1091 I N -0.012 120.560 120.570 0.005 0.000 2.286 1091 I HA -0.203 3.914 4.170 -0.089 0.000 0.245 1091 I C 2.107 178.224 176.117 -0.001 0.000 1.104 1091 I CA 1.190 62.486 61.300 -0.007 0.000 1.397 1091 I CB -0.375 37.624 38.000 -0.001 0.000 1.072 1091 I HN 0.093 nan 8.210 nan 0.000 0.417 1092 T N 0.861 115.420 114.554 0.007 0.000 2.684 1092 T HA -0.196 4.101 4.350 -0.089 0.000 0.267 1092 T C 2.028 176.729 174.700 0.003 0.000 1.036 1092 T CA 1.677 63.780 62.100 0.006 0.000 1.148 1092 T CB -0.253 68.620 68.868 0.009 0.000 0.863 1092 T HN 0.478 nan 8.240 nan 0.000 0.436 1093 A N 1.933 124.755 122.820 0.003 0.000 1.902 1093 A HA -0.134 4.133 4.320 -0.089 0.000 0.217 1093 A C 2.245 179.828 177.584 -0.003 0.000 1.181 1093 A CA 1.574 53.612 52.037 0.001 0.000 0.623 1093 A CB -0.612 18.390 19.000 0.003 0.000 0.818 1093 A HN 0.383 nan 8.150 nan 0.000 0.443 1094 N N -0.227 118.469 118.700 -0.006 0.000 2.120 1094 N HA -0.097 4.590 4.740 -0.089 0.000 0.188 1094 N C 1.758 177.263 175.510 -0.008 0.000 1.024 1094 N CA 1.889 54.934 53.050 -0.010 0.000 0.852 1094 N CB -0.813 37.664 38.487 -0.017 0.000 1.003 1094 N HN 0.484 nan 8.380 nan 0.000 0.424 1095 T N 1.415 115.965 114.554 -0.007 0.000 2.652 1095 T HA -0.089 4.207 4.350 -0.089 0.000 0.267 1095 T C 1.783 176.481 174.700 -0.004 0.000 1.039 1095 T CA 1.224 63.320 62.100 -0.005 0.000 1.153 1095 T CB -0.101 68.765 68.868 -0.004 0.000 0.863 1095 T HN 0.308 nan 8.240 nan 0.000 0.428 1096 K N 1.079 121.478 120.400 -0.002 0.000 2.147 1096 K HA 0.037 4.304 4.320 -0.089 0.000 0.205 1096 K C 2.578 179.176 176.600 -0.002 0.000 1.049 1096 K CA 1.090 57.376 56.287 -0.002 0.000 0.936 1096 K CB -0.223 32.276 32.500 -0.001 0.000 0.722 1096 K HN 0.285 nan 8.250 nan 0.000 0.446 1097 A N 1.371 124.189 122.820 -0.003 0.000 1.930 1097 A HA -0.094 4.172 4.320 -0.089 0.000 0.217 1097 A C 2.070 179.651 177.584 -0.004 0.000 1.175 1097 A CA 1.048 53.083 52.037 -0.003 0.000 0.627 1097 A CB -0.446 18.552 19.000 -0.004 0.000 0.815 1097 A HN 0.153 nan 8.150 nan 0.000 0.443 1098 I N -0.580 119.987 120.570 -0.005 0.000 2.315 1098 I HA -0.198 3.918 4.170 -0.089 0.000 0.248 1098 I C 2.487 178.601 176.117 -0.004 0.000 1.117 1098 I CA 1.626 62.923 61.300 -0.005 0.000 1.404 1098 I CB -0.570 37.426 38.000 -0.006 0.000 1.071 1098 I HN 0.216 nan 8.210 nan 0.000 0.419 1099 T N 0.737 115.289 114.554 -0.003 0.000 2.788 1099 T HA -0.124 4.172 4.350 -0.089 0.000 0.268 1099 T C 2.024 176.723 174.700 -0.002 0.000 1.044 1099 T CA 1.430 63.529 62.100 -0.003 0.000 1.139 1099 T CB -0.209 68.658 68.868 -0.002 0.000 0.867 1099 T HN 0.476 nan 8.240 nan 0.000 0.454 1100 A N 0.814 123.633 122.820 -0.002 0.000 1.969 1100 A HA 0.113 4.380 4.320 -0.089 0.000 0.218 1100 A C 2.257 179.840 177.584 -0.002 0.000 1.169 1100 A CA 0.931 52.967 52.037 -0.002 0.000 0.635 1100 A CB -0.659 18.340 19.000 -0.002 0.000 0.810 1100 A HN 0.461 nan 8.150 nan 0.000 0.445 1101 L N -0.632 120.589 121.223 -0.003 0.000 2.109 1101 L HA -0.162 4.125 4.340 -0.089 0.000 0.207 1101 L C 2.473 179.341 176.870 -0.003 0.000 1.086 1101 L CA 1.497 56.336 54.840 -0.003 0.000 0.760 1101 L CB -0.414 41.643 42.059 -0.004 0.000 0.910 1101 L HN 0.538 nan 8.230 nan 0.000 0.437 1102 N N -0.033 118.665 118.700 -0.003 0.000 2.120 1102 N HA -0.181 4.505 4.740 -0.089 0.000 0.188 1102 N C 1.831 177.340 175.510 -0.002 0.000 1.024 1102 N CA 1.683 54.731 53.050 -0.003 0.000 0.852 1102 N CB -0.043 38.442 38.487 -0.003 0.000 1.003 1102 N HN 0.245 nan 8.380 nan 0.000 0.424 1103 V N -1.386 118.527 119.914 -0.002 0.000 2.407 1103 V HA -0.121 3.945 4.120 -0.089 0.000 0.248 1103 V C 2.145 178.238 176.094 -0.002 0.000 1.055 1103 V CA 1.490 63.789 62.300 -0.002 0.000 1.049 1103 V CB -0.676 31.146 31.823 -0.002 0.000 0.662 1103 V HN 0.222 nan 8.190 nan 0.000 0.455 1104 R N 0.200 120.699 120.500 -0.002 0.000 2.062 1104 R HA 0.036 4.322 4.340 -0.089 0.000 0.229 1104 R C 2.410 178.709 176.300 -0.002 0.000 1.128 1104 R CA 1.500 57.599 56.100 -0.002 0.000 0.960 1104 R CB -0.634 29.664 30.300 -0.002 0.000 0.855 1104 R HN 0.496 nan 8.270 nan 0.000 0.432 1105 V N 0.671 120.584 119.914 -0.002 0.000 2.343 1105 V HA -0.240 3.826 4.120 -0.089 0.000 0.247 1105 V C 2.108 178.200 176.094 -0.002 0.000 1.051 1105 V CA 2.140 64.439 62.300 -0.002 0.000 1.036 1105 V CB -0.545 31.276 31.823 -0.003 0.000 0.654 1105 V HN 0.412 nan 8.190 nan 0.000 0.451 1106 T N -0.521 114.032 114.554 -0.002 0.000 2.746 1106 T HA -0.196 4.101 4.350 -0.089 0.000 0.267 1106 T C 1.969 176.668 174.700 -0.002 0.000 1.039 1106 T CA 2.107 64.206 62.100 -0.002 0.000 1.142 1106 T CB -0.360 68.507 68.868 -0.002 0.000 0.866 1106 T HN 0.536 nan 8.240 nan 0.000 0.444 1107 T N 1.808 116.361 114.554 -0.002 0.000 2.788 1107 T HA 0.005 4.301 4.350 -0.089 0.000 0.268 1107 T C 2.345 177.044 174.700 -0.002 0.000 1.044 1107 T CA 1.108 63.207 62.100 -0.002 0.000 1.139 1107 T CB -0.433 68.434 68.868 -0.002 0.000 0.867 1107 T HN 0.425 nan 8.240 nan 0.000 0.454 1108 A N 1.326 124.145 122.820 -0.002 0.000 1.969 1108 A HA -0.065 4.201 4.320 -0.089 0.000 0.218 1108 A C 2.154 179.737 177.584 -0.002 0.000 1.169 1108 A CA 1.328 53.364 52.037 -0.002 0.000 0.635 1108 A CB -0.402 18.597 19.000 -0.002 0.000 0.810 1108 A HN 0.537 nan 8.150 nan 0.000 0.445 1109 E N -0.642 119.557 120.200 -0.002 0.000 2.106 1109 E HA -0.075 4.222 4.350 -0.089 0.000 0.192 1109 E C 2.091 178.690 176.600 -0.002 0.000 0.984 1109 E CA 0.659 57.057 56.400 -0.002 0.000 0.806 1109 E CB -0.280 29.419 29.700 -0.002 0.000 0.750 1109 E HN 0.610 nan 8.360 nan 0.000 0.458 1110 G N 1.438 110.237 108.800 -0.002 0.000 2.408 1110 G HA2 -0.261 3.646 3.960 -0.089 0.000 0.217 1110 G HA3 -0.261 3.646 3.960 -0.089 0.000 0.217 1110 G C 1.278 176.177 174.900 -0.002 0.000 1.150 1110 G CA 0.543 45.642 45.100 -0.002 0.000 0.776 1110 G HN 0.236 nan 8.290 nan 0.000 0.542 1111 E N 0.205 120.404 120.200 -0.002 0.000 2.112 1111 E HA 0.042 4.338 4.350 -0.089 0.000 0.190 1111 E C 2.455 179.054 176.600 -0.002 0.000 0.979 1111 E CA 0.248 56.647 56.400 -0.002 0.000 0.814 1111 E CB -0.087 29.612 29.700 -0.002 0.000 0.762 1111 E HN 0.438 nan 8.360 nan 0.000 0.460 1112 I N 1.888 122.457 120.570 -0.002 0.000 2.226 1112 I HA -0.262 3.854 4.170 -0.089 0.000 0.245 1112 I C 2.661 178.777 176.117 -0.002 0.000 1.100 1112 I CA 1.048 62.347 61.300 -0.002 0.000 1.374 1112 I CB -0.332 37.667 38.000 -0.002 0.000 1.057 1112 I HN 0.073 nan 8.210 nan 0.000 0.413 1113 A N 0.696 123.514 122.820 -0.002 0.000 1.902 1113 A HA -0.233 4.033 4.320 -0.089 0.000 0.217 1113 A C 2.487 180.070 177.584 -0.002 0.000 1.181 1113 A CA 2.276 54.312 52.037 -0.002 0.000 0.623 1113 A CB -0.800 18.199 19.000 -0.002 0.000 0.818 1113 A HN 0.539 nan 8.150 nan 0.000 0.443 1114 S N -0.309 115.390 115.700 -0.002 0.000 2.406 1114 S HA -0.004 4.413 4.470 -0.089 0.000 0.228 1114 S C 1.886 176.485 174.600 -0.002 0.000 1.020 1114 S CA 1.140 59.339 58.200 -0.002 0.000 0.965 1114 S CB -0.630 62.569 63.200 -0.002 0.000 0.798 1114 S HN 0.426 nan 8.310 nan 0.000 0.488 1115 L N 1.058 122.280 121.223 -0.002 0.000 2.017 1115 L HA -0.151 4.136 4.340 -0.089 0.000 0.208 1115 L C 3.155 180.024 176.870 -0.002 0.000 1.073 1115 L CA 1.674 56.513 54.840 -0.002 0.000 0.745 1115 L CB -0.609 41.449 42.059 -0.002 0.000 0.894 1115 L HN 0.405 nan 8.230 nan 0.000 0.432 1116 Q N -0.829 118.970 119.800 -0.002 0.000 2.061 1116 Q HA -0.209 4.077 4.340 -0.089 0.000 0.204 1116 Q C 2.158 178.157 176.000 -0.002 0.000 0.984 1116 Q CA 2.244 58.045 55.803 -0.002 0.000 0.846 1116 Q CB -0.293 28.444 28.738 -0.002 0.000 0.902 1116 Q HN 0.478 nan 8.270 nan 0.000 0.421 1117 T N 1.200 115.753 114.554 -0.002 0.000 2.720 1117 T HA -0.129 4.168 4.350 -0.089 0.000 0.268 1117 T C 1.541 176.240 174.700 -0.002 0.000 1.037 1117 T CA 1.309 63.408 62.100 -0.002 0.000 1.144 1117 T CB -0.248 68.618 68.868 -0.002 0.000 0.864 1117 T HN 0.256 nan 8.240 nan 0.000 0.444 1118 N N 0.824 119.523 118.700 -0.002 0.000 2.120 1118 N HA -0.055 4.632 4.740 -0.089 0.000 0.188 1118 N C 1.985 177.494 175.510 -0.003 0.000 1.024 1118 N CA 0.813 53.861 53.050 -0.002 0.000 0.852 1118 N CB -0.605 37.881 38.487 -0.002 0.000 1.003 1118 N HN 0.198 nan 8.380 nan 0.000 0.424 1119 V N 0.729 120.641 119.914 -0.002 0.000 2.427 1119 V HA -0.152 3.914 4.120 -0.089 0.000 0.248 1119 V C 2.541 178.634 176.094 -0.003 0.000 1.051 1119 V CA 1.525 63.824 62.300 -0.003 0.000 1.048 1119 V CB -0.550 31.271 31.823 -0.002 0.000 0.666 1119 V HN 0.330 nan 8.190 nan 0.000 0.456 1120 S N 0.003 115.702 115.700 -0.002 0.000 2.368 1120 S HA -0.193 4.224 4.470 -0.089 0.000 0.225 1120 S C 2.119 176.718 174.600 -0.002 0.000 1.030 1120 S CA 1.755 59.953 58.200 -0.002 0.000 0.999 1120 S CB -0.264 62.935 63.200 -0.002 0.000 0.844 1120 S HN 0.613 nan 8.310 nan 0.000 0.459 1121 A N 1.126 123.944 122.820 -0.002 0.000 1.897 1121 A HA 0.097 4.363 4.320 -0.089 0.000 0.215 1121 A C 2.094 179.676 177.584 -0.003 0.000 1.181 1121 A CA 1.335 53.371 52.037 -0.003 0.000 0.620 1121 A CB -0.859 18.139 19.000 -0.003 0.000 0.821 1121 A HN 0.525 nan 8.150 nan 0.000 0.443 1122 L N 0.401 121.622 121.223 -0.003 0.000 2.127 1122 L HA -0.175 4.111 4.340 -0.089 0.000 0.211 1122 L C 1.903 178.771 176.870 -0.004 0.000 1.089 1122 L CA 2.038 56.876 54.840 -0.004 0.000 0.757 1122 L CB -0.767 41.289 42.059 -0.004 0.000 0.899 1122 L HN 0.446 nan 8.230 nan 0.000 0.434 1123 D N -1.079 119.319 120.400 -0.003 0.000 2.117 1123 D HA -0.152 4.434 4.640 -0.089 0.000 0.197 1123 D C 1.953 178.251 176.300 -0.003 0.000 0.987 1123 D CA 1.372 55.370 54.000 -0.003 0.000 0.829 1123 D CB 0.138 40.936 40.800 -0.003 0.000 0.961 1123 D HN 0.477 nan 8.370 nan 0.000 0.460 1124 G N 0.669 109.467 108.800 -0.003 0.000 2.402 1124 G HA2 -0.233 3.673 3.960 -0.089 0.000 0.216 1124 G HA3 -0.233 3.673 3.960 -0.089 0.000 0.216 1124 G C 1.806 176.703 174.900 -0.004 0.000 1.162 1124 G CA 0.166 45.264 45.100 -0.003 0.000 0.777 1124 G HN 0.212 nan 8.290 nan 0.000 0.539 1125 R N -0.194 120.303 120.500 -0.004 0.000 2.081 1125 R HA -0.028 4.258 4.340 -0.089 0.000 0.235 1125 R C 2.668 178.965 176.300 -0.006 0.000 1.131 1125 R CA 1.192 57.289 56.100 -0.005 0.000 0.960 1125 R CB -0.586 29.711 30.300 -0.005 0.000 0.856 1125 R HN 0.320 nan 8.270 nan 0.000 0.436 1126 V N 0.536 120.446 119.914 -0.006 0.000 2.358 1126 V HA -0.225 3.842 4.120 -0.089 0.000 0.246 1126 V C 2.210 178.300 176.094 -0.007 0.000 1.047 1126 V CA 2.093 64.389 62.300 -0.007 0.000 1.035 1126 V CB -0.564 31.255 31.823 -0.006 0.000 0.658 1126 V HN 0.393 nan 8.190 nan 0.000 0.452 1127 T N -0.520 114.030 114.554 -0.005 0.000 2.674 1127 T HA -0.213 4.084 4.350 -0.089 0.000 0.265 1127 T C 1.982 176.679 174.700 -0.005 0.000 1.039 1127 T CA 2.177 64.274 62.100 -0.005 0.000 1.150 1127 T CB -0.444 68.422 68.868 -0.004 0.000 0.864 1127 T HN 0.505 nan 8.240 nan 0.000 0.427 1128 T N 1.809 116.360 114.554 -0.005 0.000 2.759 1128 T HA -0.059 4.238 4.350 -0.089 0.000 0.269 1128 T C 2.304 176.999 174.700 -0.008 0.000 1.042 1128 T CA 1.161 63.258 62.100 -0.006 0.000 1.140 1128 T CB -0.486 68.379 68.868 -0.005 0.000 0.864 1128 T HN 0.440 nan 8.240 nan 0.000 0.455 1129 A N 1.641 124.455 122.820 -0.009 0.000 1.873 1129 A HA -0.115 4.151 4.320 -0.089 0.000 0.215 1129 A C 2.167 179.742 177.584 -0.015 0.000 1.186 1129 A CA 1.528 53.558 52.037 -0.013 0.000 0.616 1129 A CB -0.481 18.511 19.000 -0.013 0.000 0.823 1129 A HN 0.589 nan 8.150 nan 0.000 0.442 1130 E N 0.056 120.249 120.200 -0.012 0.000 2.153 1130 E HA -0.182 4.115 4.350 -0.089 0.000 0.194 1130 E C 1.759 178.352 176.600 -0.011 0.000 0.988 1130 E CA 1.294 57.686 56.400 -0.012 0.000 0.811 1130 E CB -0.330 29.365 29.700 -0.009 0.000 0.746 1130 E HN 0.740 nan 8.360 nan 0.000 0.466 1131 N N 0.623 119.318 118.700 -0.008 0.000 2.216 1131 N HA -0.075 4.611 4.740 -0.089 0.000 0.183 1131 N C 1.700 177.206 175.510 -0.007 0.000 1.017 1131 N CA 0.381 53.428 53.050 -0.006 0.000 0.861 1131 N CB 0.040 38.525 38.487 -0.003 0.000 0.986 1131 N HN 0.094 nan 8.380 nan 0.000 0.428 1132 N N 1.341 120.034 118.700 -0.011 0.000 2.188 1132 N HA -0.035 4.652 4.740 -0.089 0.000 0.184 1132 N C 1.736 177.233 175.510 -0.022 0.000 1.018 1132 N CA 0.704 53.746 53.050 -0.013 0.000 0.858 1132 N CB -0.066 38.412 38.487 -0.015 0.000 0.989 1132 N HN 0.283 nan 8.380 nan 0.000 0.426 1133 I N 0.917 121.470 120.570 -0.028 0.000 2.252 1133 I HA -0.238 3.878 4.170 -0.089 0.000 0.245 1133 I C 2.397 178.493 176.117 -0.036 0.000 1.102 1133 I CA 0.999 62.274 61.300 -0.042 0.000 1.385 1133 I CB -0.262 37.714 38.000 -0.041 0.000 1.064 1133 I HN 0.160 nan 8.210 nan 0.000 0.414 1134 S N 1.242 116.932 115.700 -0.017 0.000 2.383 1134 S HA -0.112 4.304 4.470 -0.089 0.000 0.227 1134 S C 2.236 176.841 174.600 0.008 0.000 1.026 1134 S CA 0.806 59.004 58.200 -0.003 0.000 0.981 1134 S CB -0.471 62.730 63.200 0.002 0.000 0.818 1134 S HN 0.379 nan 8.310 nan 0.000 0.472 1135 A N 2.268 125.091 122.820 0.005 0.000 1.877 1135 A HA 0.117 4.384 4.320 -0.089 0.000 0.216 1135 A C 2.364 179.964 177.584 0.028 0.000 1.186 1135 A CA 1.512 53.559 52.037 0.016 0.000 0.620 1135 A CB -0.983 18.023 19.000 0.010 0.000 0.822 1135 A HN 0.540 nan 8.150 nan 0.000 0.443 1136 L N -0.797 120.426 121.223 0.000 0.000 1.989 1136 L HA -0.287 3.999 4.340 -0.089 0.000 0.211 1136 L C 2.900 179.786 176.870 0.027 0.000 1.071 1136 L CA 1.823 56.655 54.840 -0.014 0.000 0.749 1136 L CB -0.699 41.298 42.059 -0.104 0.000 0.890 1136 L HN 0.487 nan 8.230 nan 0.000 0.431 1137 Q N -0.556 119.232 119.800 -0.020 0.000 2.234 1137 Q HA -0.198 4.088 4.340 -0.089 0.000 0.206 1137 Q C 2.071 178.222 176.000 0.252 0.000 0.980 1137 Q CA 1.507 57.359 55.803 0.081 0.000 0.869 1137 Q CB -0.189 28.568 28.738 0.033 0.000 0.912 1137 Q HN 0.584 nan 8.270 nan 0.000 0.436 1138 A N -0.101 122.811 122.820 0.154 0.000 2.220 1138 A HA -0.029 4.238 4.320 -0.089 0.000 0.211 1138 A C 1.098 178.751 177.584 0.115 0.000 1.176 1138 A CA 0.841 52.948 52.037 0.117 0.000 0.834 1138 A CB 0.379 19.418 19.000 0.065 0.000 0.868 1138 A HN 0.221 nan 8.150 nan 0.000 0.488 1139 D N -1.960 118.537 120.400 0.163 0.000 2.500 1139 D HA 0.169 4.756 4.640 -0.089 0.000 0.217 1139 D C 0.280 176.676 176.300 0.161 0.000 1.159 1139 D CA -0.359 53.714 54.000 0.121 0.000 0.828 1139 D CB 0.129 40.979 40.800 0.083 0.000 1.039 1139 D HN 0.561 nan 8.370 nan 0.000 0.512 1140 Y N -1.001 119.301 120.300 0.004 0.000 2.392 1140 Y HA 0.628 5.126 4.550 -0.088 0.000 0.323 1140 Y C -0.323 175.580 175.900 0.005 0.000 1.291 1140 Y CA -1.371 56.731 58.100 0.004 0.000 1.345 1140 Y CB 0.742 39.204 38.460 0.003 0.000 1.320 1140 Y HN -0.335 nan 8.280 nan 0.000 0.518 1141 V N 2.727 122.510 119.914 -0.218 0.000 2.383 1141 V HA 0.187 4.254 4.120 -0.089 0.000 0.275 1141 V C 0.109 175.931 176.094 -0.454 0.000 1.036 1141 V CA -0.578 61.536 62.300 -0.309 0.000 0.889 1141 V CB 0.786 32.546 31.823 -0.105 0.000 0.985 1141 V HN 0.833 nan 8.190 nan 0.000 0.459 1142 S N 3.998 119.359 115.700 -0.565 0.000 2.513 1142 S HA 0.292 4.709 4.470 -0.089 0.000 0.276 1142 S C 0.939 175.462 174.600 -0.128 0.000 1.254 1142 S CA -0.541 57.434 58.200 -0.375 0.000 1.053 1142 S CB 0.743 63.737 63.200 -0.344 0.000 0.958 1142 S HN 0.754 nan 8.310 nan 0.000 0.491 1143 K N 2.765 123.147 120.400 -0.030 0.000 2.418 1143 K HA 0.049 4.316 4.320 -0.089 0.000 0.195 1143 K C 1.307 177.904 176.600 -0.005 0.000 1.035 1143 K CA 0.623 56.906 56.287 -0.007 0.000 1.003 1143 K CB 0.088 32.600 32.500 0.021 0.000 0.793 1143 K HN 0.521 nan 8.250 nan 0.000 0.494 1144 T N 0.333 114.886 114.554 -0.002 0.000 2.990 1144 T HA 0.222 4.518 4.350 -0.089 0.000 0.249 1144 T C 0.387 175.082 174.700 -0.008 0.000 1.039 1144 T CA -0.145 61.957 62.100 0.004 0.000 1.036 1144 T CB 0.284 69.167 68.868 0.026 0.000 0.994 1144 T HN 0.201 nan 8.240 nan 0.000 0.489 1145 A N 1.425 124.227 122.820 -0.030 0.000 2.483 1145 A HA 0.364 4.630 4.320 -0.089 0.000 0.238 1145 A C 1.672 179.240 177.584 -0.027 0.000 1.070 1145 A CA 0.516 52.533 52.037 -0.033 0.000 0.770 1145 A CB 0.164 19.125 19.000 -0.065 0.000 1.008 1145 A HN 0.448 nan 8.150 nan 0.000 0.497 1146 T N -1.160 113.382 114.554 -0.019 0.000 3.039 1146 T HA 0.087 4.383 4.350 -0.089 0.000 0.250 1146 T C 0.853 175.542 174.700 -0.018 0.000 1.052 1146 T CA 0.962 63.052 62.100 -0.016 0.000 1.125 1146 T CB -0.506 68.356 68.868 -0.009 0.000 0.908 1146 T HN 0.536 nan 8.240 nan 0.000 0.473 1147 T N 3.669 118.210 114.554 -0.020 0.000 2.928 1147 T HA 0.290 4.586 4.350 -0.089 0.000 0.305 1147 T C 0.325 175.010 174.700 -0.027 0.000 1.035 1147 T CA 0.007 62.095 62.100 -0.020 0.000 1.145 1147 T CB 0.819 69.675 68.868 -0.019 0.000 0.963 1147 T HN 0.470 nan 8.240 nan 0.000 0.545 1148 S N 2.988 118.675 115.700 -0.022 0.000 2.573 1148 S HA 0.000 4.417 4.470 -0.089 0.000 0.297 1148 S C -0.055 174.527 174.600 -0.030 0.000 1.280 1148 S CA 0.004 58.190 58.200 -0.024 0.000 1.061 1148 S CB 0.111 63.300 63.200 -0.019 0.000 0.812 1148 S HN 0.605 nan 8.310 nan 0.000 0.500 1149 Q N 2.529 122.309 119.800 -0.035 0.000 2.312 1149 Q HA 0.498 4.784 4.340 -0.089 0.000 0.263 1149 Q C -0.931 175.051 176.000 -0.030 0.000 0.995 1149 Q CA -0.646 55.132 55.803 -0.043 0.000 0.853 1149 Q CB 2.074 30.773 28.738 -0.065 0.000 1.300 1149 Q HN 0.590 nan 8.270 nan 0.000 0.448 1150 S N 1.756 117.440 115.700 -0.027 0.000 2.501 1150 S HA 0.540 4.956 4.470 -0.089 0.000 0.301 1150 S C -1.054 173.538 174.600 -0.013 0.000 1.096 1150 S CA -0.621 57.569 58.200 -0.017 0.000 1.063 1150 S CB 0.838 64.030 63.200 -0.013 0.000 1.042 1150 S HN 0.315 nan 8.310 nan 0.000 0.494 1151 L N 2.229 123.449 121.223 -0.006 0.000 2.307 1151 L HA 0.595 4.882 4.340 -0.089 0.000 0.284 1151 L C 0.835 177.706 176.870 0.002 0.000 1.023 1151 L CA -0.158 54.682 54.840 0.001 0.000 0.810 1151 L CB 1.284 43.349 42.059 0.008 0.000 1.231 1151 L HN 0.850 nan 8.230 nan 0.000 0.423 1152 A N 1.840 124.663 122.820 0.004 0.000 2.278 1152 A HA 0.307 4.574 4.320 -0.089 0.000 0.212 1152 A C 0.748 178.336 177.584 0.006 0.000 1.213 1152 A CA 0.636 52.675 52.037 0.004 0.000 0.840 1152 A CB -0.416 18.586 19.000 0.005 0.000 0.866 1152 A HN 0.672 nan 8.150 nan 0.000 0.489 1153 S N -0.979 114.727 115.700 0.009 0.000 2.709 1153 S HA 0.783 5.200 4.470 -0.089 0.000 0.302 1153 S C -3.191 171.418 174.600 0.016 0.000 1.127 1153 S CA -1.372 56.836 58.200 0.012 0.000 0.905 1153 S CB 0.890 64.099 63.200 0.015 0.000 1.151 1153 S HN -0.002 nan 8.310 nan 0.000 0.510 1154 P HA 0.469 nan 4.420 nan 0.000 0.276 1154 P C -1.217 176.107 177.300 0.040 0.000 1.252 1154 P CA -0.718 62.396 63.100 0.025 0.000 0.802 1154 P CB 0.439 32.153 31.700 0.022 0.000 1.035 1155 L N 1.741 123.001 121.223 0.061 0.000 2.354 1155 L HA 0.589 4.875 4.340 -0.089 0.000 0.269 1155 L C -0.734 176.216 176.870 0.132 0.000 1.005 1155 L CA -0.715 54.183 54.840 0.097 0.000 0.819 1155 L CB 1.999 44.141 42.059 0.137 0.000 1.311 1155 L HN 0.408 nan 8.230 nan 0.000 0.423 1156 N N 2.293 121.057 118.700 0.107 0.000 2.310 1156 N HA 0.597 5.284 4.740 -0.089 0.000 0.292 1156 N C -1.849 173.670 175.510 0.016 0.000 1.049 1156 N CA -0.346 52.758 53.050 0.090 0.000 0.849 1156 N CB 2.267 40.783 38.487 0.049 0.000 1.532 1156 N HN 0.320 nan 8.380 nan 0.000 0.479 1157 V N 1.370 121.245 119.914 -0.066 0.000 3.155 1157 V HA 0.615 4.682 4.120 -0.089 0.000 0.313 1157 V C 0.036 176.028 176.094 -0.170 0.000 1.162 1157 V CA -0.409 61.756 62.300 -0.225 0.000 1.048 1157 V CB 2.322 33.758 31.823 -0.646 0.000 1.092 1157 V HN 0.808 nan 8.190 nan 0.000 0.447 1158 T N 0.798 115.254 114.554 -0.163 0.000 2.862 1158 T HA 0.311 4.607 4.350 -0.089 0.000 0.276 1158 T C 1.167 175.793 174.700 -0.123 0.000 0.974 1158 T CA 0.607 62.646 62.100 -0.103 0.000 0.966 1158 T CB 1.221 70.046 68.868 -0.072 0.000 1.072 1158 T HN 0.987 nan 8.240 nan 0.000 0.538 1159 T N 1.266 115.778 114.554 -0.070 0.000 10.929 1159 T HA -0.277 4.019 4.350 -0.089 0.000 0.409 1159 T C 0.692 175.358 174.700 -0.056 0.000 1.444 1159 T CA 2.259 64.328 62.100 -0.051 0.000 2.382 1159 T CB -1.405 67.438 68.868 -0.042 0.000 2.863 1159 T HN 1.122 nan 8.240 nan 0.000 1.016 1160 S N -0.979 114.650 115.700 -0.118 0.000 2.611 1160 S HA 0.636 5.053 4.470 -0.089 0.000 0.268 1160 S C -2.083 172.408 174.600 -0.180 0.000 1.156 1160 S CA -1.219 56.937 58.200 -0.074 0.000 0.817 1160 S CB 1.336 64.531 63.200 -0.009 0.000 1.122 1160 S HN 0.320 nan 8.310 nan 0.000 0.466 1161 Y N 0.472 120.766 120.300 -0.010 0.000 2.350 1161 Y HA 0.744 5.245 4.550 -0.080 0.000 0.338 1161 Y C 0.424 176.316 175.900 -0.014 0.000 0.961 1161 Y CA -0.269 57.824 58.100 -0.013 0.000 1.100 1161 Y CB 2.532 40.982 38.460 -0.018 0.000 1.179 1161 Y HN 0.848 nan 8.280 nan 0.000 0.454 1162 S N 1.813 117.590 115.700 0.129 0.000 2.638 1162 S HA 0.782 5.199 4.470 -0.089 0.000 0.302 1162 S C -1.168 173.469 174.600 0.062 0.000 1.096 1162 S CA -0.833 57.410 58.200 0.071 0.000 0.953 1162 S CB 2.052 65.273 63.200 0.035 0.000 1.107 1162 S HN 0.524 nan 8.310 nan 0.000 0.503 1163 V N -0.916 119.019 119.914 0.035 0.000 2.686 1163 V HA 0.819 4.886 4.120 -0.089 0.000 0.306 1163 V C 0.490 176.592 176.094 0.014 0.000 1.065 1163 V CA 0.240 62.553 62.300 0.022 0.000 0.894 1163 V CB 0.561 32.391 31.823 0.011 0.000 1.004 1163 V HN 1.432 nan 8.190 nan 0.000 0.424 1164 G N 2.781 111.588 108.800 0.010 0.000 2.200 1164 G HA2 0.048 3.955 3.960 -0.089 0.000 0.267 1164 G HA3 0.048 3.955 3.960 -0.089 0.000 0.267 1164 G C 1.710 176.615 174.900 0.007 0.000 0.993 1164 G CA 1.394 46.498 45.100 0.007 0.000 0.701 1164 G HN 2.864 nan 8.290 nan 0.000 0.524 1165 G N -1.689 107.117 108.800 0.010 0.000 2.213 1165 G HA2 -0.203 3.704 3.960 -0.089 0.000 0.226 1165 G HA3 -0.203 3.704 3.960 -0.089 0.000 0.226 1165 G C 0.250 175.156 174.900 0.010 0.000 0.992 1165 G CA 0.826 45.931 45.100 0.008 0.000 0.632 1165 G HN 0.995 nan 8.290 nan 0.000 0.511 1166 K N 1.052 121.458 120.400 0.012 0.000 2.183 1166 K HA 0.486 4.753 4.320 -0.089 0.000 0.274 1166 K C 0.417 177.028 176.600 0.019 0.000 1.009 1166 K CA -0.612 55.683 56.287 0.012 0.000 0.888 1166 K CB 1.516 34.022 32.500 0.009 0.000 1.078 1166 K HN 0.236 nan 8.250 nan 0.000 0.459 1167 K N 2.041 122.452 120.400 0.019 0.000 2.448 1167 K HA -0.008 4.259 4.320 -0.089 0.000 0.278 1167 K C 0.078 176.696 176.600 0.030 0.000 1.009 1167 K CA 0.046 56.350 56.287 0.028 0.000 0.995 1167 K CB 0.593 33.107 32.500 0.024 0.000 0.917 1167 K HN 0.374 nan 8.250 nan 0.000 0.481 1168 V N 3.821 123.762 119.914 0.045 0.000 3.137 1168 V HA 0.087 4.154 4.120 -0.089 0.000 0.236 1168 V C -0.670 175.441 176.094 0.028 0.000 1.260 1168 V CA 0.073 62.390 62.300 0.028 0.000 1.244 1168 V CB 1.521 33.355 31.823 0.018 0.000 1.016 1168 V HN 0.570 nan 8.190 nan 0.000 0.477 1169 V N 0.538 120.497 119.914 0.074 0.000 2.525 1169 V HA 0.840 4.907 4.120 -0.089 0.000 0.299 1169 V C 0.402 176.576 176.094 0.133 0.000 1.034 1169 V CA 0.133 62.481 62.300 0.079 0.000 0.863 1169 V CB 1.023 32.875 31.823 0.049 0.000 0.999 1169 V HN 0.334 nan 8.190 nan 0.000 0.423 1170 G N 2.504 111.354 108.800 0.084 0.000 3.008 1170 G HA2 0.754 4.660 3.960 -0.089 0.000 0.181 1170 G HA3 0.754 4.660 3.960 -0.089 0.000 0.181 1170 G C -0.121 174.823 174.900 0.074 0.000 1.309 1170 G CA -0.206 44.938 45.100 0.074 0.000 1.009 1170 G HN 1.026 nan 8.290 nan 0.000 0.584 1171 A N -0.331 122.522 122.820 0.054 0.000 2.425 1171 A HA 0.522 4.789 4.320 -0.089 0.000 0.249 1171 A C 0.958 178.572 177.584 0.049 0.000 1.084 1171 A CA -0.333 51.735 52.037 0.051 0.000 0.781 1171 A CB 0.085 19.108 19.000 0.039 0.000 1.019 1171 A HN 0.748 nan 8.150 nan 0.000 0.490 1172 R N 1.603 122.130 120.500 0.046 0.000 2.587 1172 R HA -0.035 4.252 4.340 -0.089 0.000 0.268 1172 R C -0.534 175.800 176.300 0.057 0.000 0.978 1172 R CA 0.605 56.728 56.100 0.038 0.000 1.097 1172 R CB 0.271 30.590 30.300 0.033 0.000 0.917 1172 R HN 0.735 nan 8.270 nan 0.000 0.414 1173 Q N 2.982 122.823 119.800 0.067 0.000 2.278 1173 Q HA 0.181 4.468 4.340 -0.089 0.000 0.257 1173 Q C -0.186 175.935 176.000 0.201 0.000 0.928 1173 Q CA -0.268 55.617 55.803 0.137 0.000 0.932 1173 Q CB 1.923 30.774 28.738 0.189 0.000 1.221 1173 Q HN 0.768 nan 8.270 nan 0.000 0.434 1174 T N -2.723 111.950 114.554 0.198 0.000 2.937 1174 T HA 0.715 5.011 4.350 -0.089 0.000 0.283 1174 T C 0.791 175.623 174.700 0.220 0.000 1.012 1174 T CA -0.184 62.043 62.100 0.212 0.000 0.997 1174 T CB 1.676 70.612 68.868 0.115 0.000 1.136 1174 T HN 0.773 nan 8.240 nan 0.000 0.551 1175 G N -0.663 108.232 108.800 0.159 0.000 2.131 1175 G HA2 -0.145 3.762 3.960 -0.089 0.000 0.201 1175 G HA3 -0.145 3.762 3.960 -0.089 0.000 0.201 1175 G C -0.517 174.334 174.900 -0.083 0.000 1.000 1175 G CA -0.638 44.472 45.100 0.017 0.000 0.680 1175 G HN 0.691 nan 8.290 nan 0.000 0.514 1176 W N 0.212 121.515 121.300 0.005 0.000 2.570 1176 W HA 0.695 5.320 4.660 -0.058 0.000 0.337 1176 W C 0.336 176.857 176.519 0.004 0.000 1.067 1176 W CA -0.439 56.909 57.345 0.005 0.000 1.229 1176 W CB 1.834 31.297 29.460 0.005 0.000 1.355 1176 W HN 0.060 nan 8.180 nan 0.000 0.555 1177 T N 2.545 117.230 114.554 0.219 0.000 2.779 1177 T HA 0.542 4.838 4.350 -0.089 0.000 0.280 1177 T C -0.045 174.762 174.700 0.178 0.000 0.987 1177 T CA -0.584 61.600 62.100 0.139 0.000 0.966 1177 T CB 1.009 69.913 68.868 0.061 0.000 0.933 1177 T HN 0.526 nan 8.240 nan 0.000 0.442 1178 A N 2.968 125.866 122.820 0.130 0.000 2.545 1178 A HA 0.538 4.805 4.320 -0.089 0.000 0.253 1178 A C 0.863 178.500 177.584 0.088 0.000 1.074 1178 A CA -0.479 51.620 52.037 0.103 0.000 0.760 1178 A CB -0.375 18.661 19.000 0.061 0.000 1.005 1178 A HN 1.052 nan 8.150 nan 0.000 0.506 1179 A N 3.911 126.789 122.820 0.097 0.000 2.450 1179 A HA 0.537 4.803 4.320 -0.089 0.000 0.255 1179 A C 1.019 178.631 177.584 0.047 0.000 1.096 1179 A CA 0.378 52.460 52.037 0.076 0.000 0.778 1179 A CB -0.301 18.750 19.000 0.086 0.000 1.031 1179 A HN 1.317 nan 8.150 nan 0.000 0.494 1180 T N 0.261 114.838 114.554 0.039 0.000 2.862 1180 T HA 0.802 5.099 4.350 -0.089 0.000 0.276 1180 T C 0.634 175.349 174.700 0.025 0.000 0.974 1180 T CA 0.100 62.217 62.100 0.028 0.000 0.966 1180 T CB 1.283 70.166 68.868 0.024 0.000 1.072 1180 T HN 2.532 nan 8.240 nan 0.000 0.538 1181 G N 0.357 109.169 108.800 0.019 0.000 2.483 1181 G HA2 0.268 4.175 3.960 -0.089 0.000 0.521 1181 G HA3 0.268 4.175 3.960 -0.089 0.000 0.521 1181 G C -0.285 174.624 174.900 0.015 0.000 1.278 1181 G CA -0.397 44.714 45.100 0.019 0.000 0.965 1181 G HN 1.688 nan 8.290 nan 0.000 0.504 1182 T N -1.373 113.191 114.554 0.016 0.000 2.758 1182 T HA 0.851 5.148 4.350 -0.089 0.000 0.285 1182 T C 0.561 175.269 174.700 0.013 0.000 0.981 1182 T CA 0.826 62.934 62.100 0.013 0.000 0.965 1182 T CB 1.407 70.284 68.868 0.014 0.000 0.927 1182 T HN 2.234 nan 8.240 nan 0.000 0.448 1183 A N 3.379 126.202 122.820 0.005 0.000 2.386 1183 A HA 0.538 4.804 4.320 -0.089 0.000 0.248 1183 A C 0.392 177.978 177.584 0.003 0.000 1.082 1183 A CA -0.701 51.336 52.037 -0.000 0.000 0.789 1183 A CB -0.079 18.913 19.000 -0.013 0.000 1.025 1183 A HN 0.940 nan 8.150 nan 0.000 0.490 1184 N N -0.318 118.382 118.700 -0.000 0.000 2.483 1184 N HA 0.402 5.089 4.740 -0.089 0.000 0.267 1184 N C -0.407 175.094 175.510 -0.016 0.000 0.998 1184 N CA -0.396 52.660 53.050 0.011 0.000 0.918 1184 N CB 1.120 39.636 38.487 0.048 0.000 1.215 1184 N HN 0.491 nan 8.380 nan 0.000 0.500 1185 K N 1.425 121.820 120.400 -0.008 0.000 2.413 1185 K HA 0.322 4.589 4.320 -0.089 0.000 0.204 1185 K C 0.864 177.465 176.600 0.003 0.000 1.041 1185 K CA -0.429 55.845 56.287 -0.022 0.000 1.082 1185 K CB 1.007 33.494 32.500 -0.023 0.000 0.871 1185 K HN 0.580 nan 8.250 nan 0.000 0.535 1186 G N 0.456 109.274 108.800 0.030 0.000 2.531 1186 G HA2 0.193 4.100 3.960 -0.089 0.000 0.253 1186 G HA3 0.193 4.100 3.960 -0.089 0.000 0.253 1186 G C -0.204 174.747 174.900 0.086 0.000 1.439 1186 G CA -0.624 44.505 45.100 0.048 0.000 1.056 1186 G HN -0.048 nan 8.290 nan 0.000 0.555 1187 V N 0.011 119.977 119.914 0.087 0.000 2.720 1187 V HA 0.249 4.316 4.120 -0.089 0.000 0.307 1187 V C -0.445 175.772 176.094 0.206 0.000 1.071 1187 V CA 0.963 63.328 62.300 0.109 0.000 1.199 1187 V CB 0.027 31.887 31.823 0.062 0.000 0.900 1187 V HN 0.476 nan 8.190 nan 0.000 0.494 1188 F N 3.734 123.685 119.950 0.002 0.000 2.991 1188 F HA 0.356 4.840 4.527 -0.072 0.000 0.355 1188 F C -0.815 174.983 175.800 -0.002 0.000 1.262 1188 F CA -0.925 57.078 58.000 0.005 0.000 1.127 1188 F CB 1.331 40.337 39.000 0.011 0.000 1.447 1188 F HN 0.546 nan 8.300 nan 0.000 0.584 1189 D N 4.792 125.062 120.400 -0.217 0.000 2.396 1189 D HA 0.428 5.015 4.640 -0.089 0.000 0.225 1189 D C 0.840 176.971 176.300 -0.282 0.000 1.121 1189 D CA 0.243 54.146 54.000 -0.162 0.000 0.853 1189 D CB 1.831 42.543 40.800 -0.146 0.000 1.043 1189 D HN 0.621 nan 8.370 nan 0.000 0.500 1190 A N 3.711 126.476 122.820 -0.092 0.000 2.125 1190 A HA -0.117 4.149 4.320 -0.089 0.000 0.219 1190 A C 1.332 178.867 177.584 -0.081 0.000 1.156 1190 A CA 0.841 52.853 52.037 -0.042 0.000 0.671 1190 A CB 0.024 19.102 19.000 0.130 0.000 0.794 1190 A HN 0.490 nan 8.150 nan 0.000 0.459 1191 D N -0.383 119.955 120.400 -0.102 0.000 2.325 1191 D HA 0.123 4.709 4.640 -0.089 0.000 0.225 1191 D C 0.329 176.515 176.300 -0.191 0.000 1.096 1191 D CA -0.141 53.794 54.000 -0.109 0.000 0.844 1191 D CB -0.129 40.626 40.800 -0.076 0.000 0.925 1191 D HN 0.336 nan 8.370 nan 0.000 0.513 1192 L N 1.170 122.230 121.223 -0.272 0.000 2.559 1192 L HA 0.000 4.287 4.340 -0.089 0.000 0.274 1192 L C 0.593 177.108 176.870 -0.591 0.000 1.205 1192 L CA 0.959 55.548 54.840 -0.417 0.000 0.907 1192 L CB 0.640 42.419 42.059 -0.467 0.000 1.153 1192 L HN -0.043 nan 8.230 nan 0.000 0.490 1193 T N 4.015 118.204 114.554 -0.608 0.000 2.937 1193 T HA 0.652 4.948 4.350 -0.089 0.000 0.283 1193 T C -0.851 173.326 174.700 -0.871 0.000 1.012 1193 T CA -0.354 61.402 62.100 -0.573 0.000 0.997 1193 T CB 0.860 69.580 68.868 -0.246 0.000 1.136 1193 T HN 0.314 nan 8.240 nan 0.000 0.551 1194 F N 0.447 120.377 119.950 -0.035 0.000 2.588 1194 F HA 0.709 5.181 4.527 -0.091 0.000 0.314 1194 F C 0.159 175.941 175.800 -0.030 0.000 1.069 1194 F CA -1.174 56.806 58.000 -0.034 0.000 0.931 1194 F CB 1.839 40.820 39.000 -0.032 0.000 1.260 1194 F HN 0.634 nan 8.300 nan 0.000 0.465 1195 A N 1.722 124.644 122.820 0.171 0.000 2.249 1195 A HA 0.714 4.981 4.320 -0.089 0.000 0.314 1195 A C -1.052 176.569 177.584 0.061 0.000 1.290 1195 A CA -0.645 51.439 52.037 0.077 0.000 0.893 1195 A CB 0.343 19.365 19.000 0.037 0.000 1.165 1195 A HN 0.857 nan 8.150 nan 0.000 0.530 1196 V N 2.008 121.949 119.914 0.044 0.000 2.326 1196 V HA 0.738 4.805 4.120 -0.089 0.000 0.281 1196 V C 0.055 176.155 176.094 0.010 0.000 1.015 1196 V CA -0.177 62.135 62.300 0.020 0.000 0.823 1196 V CB 0.225 32.063 31.823 0.025 0.000 1.009 1196 V HN 0.965 nan 8.190 nan 0.000 0.436 1197 S N 2.333 118.031 115.700 -0.003 0.000 2.690 1197 S HA 0.608 5.024 4.470 -0.089 0.000 0.291 1197 S C -0.335 174.269 174.600 0.005 0.000 1.138 1197 S CA -0.499 57.701 58.200 -0.001 0.000 1.013 1197 S CB 1.502 64.696 63.200 -0.009 0.000 1.053 1197 S HN 0.962 nan 8.310 nan 0.000 0.539 1198 D N 0.396 120.802 120.400 0.010 0.000 2.455 1198 D HA 0.426 5.012 4.640 -0.089 0.000 0.234 1198 D C -0.102 176.212 176.300 0.024 0.000 1.224 1198 D CA -0.076 53.935 54.000 0.018 0.000 0.999 1198 D CB -0.954 39.855 40.800 0.015 0.000 1.072 1198 D HN 0.941 nan 8.370 nan 0.000 0.514 1199 T N -1.625 112.951 114.554 0.037 0.000 3.067 1199 T HA -0.049 4.248 4.350 -0.089 0.000 0.423 1199 T C -0.789 173.955 174.700 0.073 0.000 1.445 1199 T CA -1.162 60.975 62.100 0.061 0.000 0.989 1199 T CB -1.358 67.537 68.868 0.045 0.000 1.608 1199 T HN 0.256 nan 8.240 nan 0.000 0.442 1200 Y N 3.094 123.394 120.300 -0.001 0.000 2.849 1200 Y HA 0.352 4.848 4.550 -0.089 0.000 0.362 1200 Y C 0.594 176.494 175.900 -0.001 0.000 1.320 1200 Y CA 1.054 59.152 58.100 -0.002 0.000 1.678 1200 Y CB 0.033 38.490 38.460 -0.004 0.000 1.220 1200 Y HN 0.784 nan 8.280 nan 0.000 0.518 1201 T N 6.559 120.813 114.554 -0.501 0.000 2.821 1201 T HA 0.091 4.388 4.350 -0.089 0.000 0.307 1201 T C 0.963 175.311 174.700 -0.587 0.000 1.034 1201 T CA -0.627 61.239 62.100 -0.389 0.000 0.953 1201 T CB 1.400 70.153 68.868 -0.192 0.000 0.968 1201 T HN 0.802 nan 8.240 nan 0.000 0.462 1202 Q N 2.784 122.267 119.800 -0.528 0.000 2.173 1202 Q HA -0.224 4.063 4.340 -0.089 0.000 0.208 1202 Q C 2.293 178.178 176.000 -0.193 0.000 0.989 1202 Q CA 2.297 57.895 55.803 -0.341 0.000 0.872 1202 Q CB -0.109 28.587 28.738 -0.070 0.000 0.909 1202 Q HN 0.801 nan 8.270 nan 0.000 0.420 1203 S N -0.263 115.352 115.700 -0.141 0.000 2.356 1203 S HA -0.195 4.221 4.470 -0.089 0.000 0.223 1203 S C 1.613 176.170 174.600 -0.072 0.000 1.032 1203 S CA 1.329 59.482 58.200 -0.078 0.000 1.005 1203 S CB -0.381 62.787 63.200 -0.053 0.000 0.867 1203 S HN 0.495 nan 8.310 nan 0.000 0.449 1204 E N 0.891 121.030 120.200 -0.102 0.000 2.077 1204 E HA -0.080 4.217 4.350 -0.089 0.000 0.193 1204 E C 2.115 178.665 176.600 -0.083 0.000 0.989 1204 E CA 1.248 57.608 56.400 -0.066 0.000 0.800 1204 E CB -0.283 29.370 29.700 -0.078 0.000 0.746 1204 E HN 0.473 nan 8.360 nan 0.000 0.452 1205 I N 1.567 122.051 120.570 -0.143 0.000 2.163 1205 I HA -0.258 3.859 4.170 -0.089 0.000 0.240 1205 I C 2.411 178.480 176.117 -0.079 0.000 1.081 1205 I CA 1.449 62.680 61.300 -0.114 0.000 1.353 1205 I CB -1.364 36.576 38.000 -0.100 0.000 1.054 1205 I HN 0.155 nan 8.210 nan 0.000 0.407 1206 Q N 0.787 120.553 119.800 -0.057 0.000 2.133 1206 Q HA -0.242 4.045 4.340 -0.089 0.000 0.208 1206 Q C 2.398 178.389 176.000 -0.014 0.000 0.991 1206 Q CA 2.235 58.023 55.803 -0.025 0.000 0.867 1206 Q CB -0.417 28.313 28.738 -0.014 0.000 0.911 1206 Q HN 0.584 nan 8.270 nan 0.000 0.417 1207 A N 1.120 123.941 122.820 0.001 0.000 1.859 1207 A HA -0.239 4.028 4.320 -0.089 0.000 0.217 1207 A C 2.086 179.686 177.584 0.026 0.000 1.198 1207 A CA 1.708 53.790 52.037 0.076 0.000 0.629 1207 A CB -0.866 18.231 19.000 0.161 0.000 0.830 1207 A HN 0.348 nan 8.150 nan 0.000 0.446 1208 I N -0.321 120.130 120.570 -0.198 0.000 2.127 1208 I HA -0.335 3.781 4.170 -0.089 0.000 0.241 1208 I C 3.035 179.018 176.117 -0.224 0.000 1.075 1208 I CA 1.275 62.278 61.300 -0.495 0.000 1.334 1208 I CB -0.558 37.149 38.000 -0.487 0.000 1.040 1208 I HN 0.391 nan 8.210 nan 0.000 0.405 1209 A N 0.987 123.736 122.820 -0.118 0.000 1.892 1209 A HA -0.293 3.973 4.320 -0.089 0.000 0.218 1209 A C 2.063 179.638 177.584 -0.014 0.000 1.188 1209 A CA 2.535 54.540 52.037 -0.053 0.000 0.631 1209 A CB -1.271 17.713 19.000 -0.026 0.000 0.822 1209 A HN 0.546 nan 8.150 nan 0.000 0.447 1210 N N -0.155 118.548 118.700 0.006 0.000 2.104 1210 N HA -0.097 4.589 4.740 -0.089 0.000 0.190 1210 N C 1.831 177.377 175.510 0.060 0.000 1.024 1210 N CA 1.016 54.088 53.050 0.036 0.000 0.853 1210 N CB -0.242 38.272 38.487 0.045 0.000 1.008 1210 N HN 0.517 nan 8.380 nan 0.000 0.424 1211 A N 0.985 123.854 122.820 0.082 0.000 2.119 1211 A HA -0.023 4.244 4.320 -0.089 0.000 0.217 1211 A C 1.958 179.604 177.584 0.103 0.000 1.153 1211 A CA 0.565 52.684 52.037 0.136 0.000 0.692 1211 A CB -0.246 18.975 19.000 0.368 0.000 0.799 1211 A HN 0.273 nan 8.150 nan 0.000 0.458 1212 L N -0.363 120.886 121.223 0.044 0.000 2.127 1212 L HA 0.049 4.336 4.340 -0.089 0.000 0.203 1212 L C 2.098 179.012 176.870 0.073 0.000 1.080 1212 L CA 1.471 56.339 54.840 0.046 0.000 0.768 1212 L CB -0.683 41.372 42.059 -0.006 0.000 0.924 1212 L HN 0.413 nan 8.230 nan 0.000 0.444 1213 I N 0.052 120.659 120.570 0.061 0.000 2.226 1213 I HA -0.294 3.823 4.170 -0.089 0.000 0.245 1213 I C 2.365 178.540 176.117 0.096 0.000 1.100 1213 I CA 1.580 62.919 61.300 0.065 0.000 1.374 1213 I CB -0.565 37.465 38.000 0.050 0.000 1.057 1213 I HN 0.240 nan 8.210 nan 0.000 0.413 1214 T N 0.011 114.641 114.554 0.127 0.000 2.708 1214 T HA -0.220 4.077 4.350 -0.089 0.000 0.266 1214 T C 1.785 176.651 174.700 0.277 0.000 1.037 1214 T CA 1.799 64.013 62.100 0.191 0.000 1.146 1214 T CB -0.225 68.767 68.868 0.207 0.000 0.865 1214 T HN 0.343 nan 8.240 nan 0.000 0.435 1215 E N 1.436 121.830 120.200 0.324 0.000 2.085 1215 E HA -0.142 4.155 4.350 -0.089 0.000 0.194 1215 E C 2.185 178.874 176.600 0.149 0.000 0.994 1215 E CA 1.466 58.072 56.400 0.343 0.000 0.801 1215 E CB -0.195 29.683 29.700 0.298 0.000 0.743 1215 E HN 0.374 nan 8.360 nan 0.000 0.453 1216 R N -0.497 120.071 120.500 0.114 0.000 2.148 1216 R HA 0.102 4.389 4.340 -0.089 0.000 0.223 1216 R C 2.445 178.776 176.300 0.052 0.000 1.088 1216 R CA 1.244 57.387 56.100 0.071 0.000 0.985 1216 R CB -0.073 30.263 30.300 0.061 0.000 0.880 1216 R HN 0.116 nan 8.270 nan 0.000 0.451 1217 R N -0.424 120.111 120.500 0.059 0.000 2.200 1217 R HA 0.044 4.331 4.340 -0.089 0.000 0.208 1217 R C 2.041 178.342 176.300 0.003 0.000 1.033 1217 R CA 0.512 56.634 56.100 0.037 0.000 1.000 1217 R CB 0.071 30.402 30.300 0.051 0.000 0.906 1217 R HN 0.070 nan 8.270 nan 0.000 0.462 1218 R N -0.215 120.269 120.500 -0.026 0.000 2.210 1218 R HA 0.024 4.311 4.340 -0.089 0.000 0.203 1218 R C 1.303 177.535 176.300 -0.114 0.000 1.010 1218 R CA 0.954 56.973 56.100 -0.135 0.000 1.008 1218 R CB 0.294 30.365 30.300 -0.381 0.000 0.923 1218 R HN 0.052 nan 8.270 nan 0.000 0.469 1219 T N 0.589 115.111 114.554 -0.052 0.000 2.857 1219 T HA -0.104 4.192 4.350 -0.089 0.000 0.266 1219 T C 1.565 176.262 174.700 -0.005 0.000 1.048 1219 T CA 1.253 63.342 62.100 -0.019 0.000 1.139 1219 T CB 0.046 68.930 68.868 0.027 0.000 0.874 1219 T HN 0.251 nan 8.240 nan 0.000 0.455 1220 K N 1.140 121.541 120.400 0.002 0.000 2.103 1220 K HA 0.088 4.355 4.320 -0.089 0.000 0.204 1220 K C 2.402 178.989 176.600 -0.021 0.000 1.052 1220 K CA 1.041 57.331 56.287 0.006 0.000 0.945 1220 K CB -0.255 32.254 32.500 0.015 0.000 0.722 1220 K HN 0.233 nan 8.250 nan 0.000 0.443 1221 A N 1.269 124.068 122.820 -0.036 0.000 1.902 1221 A HA -0.133 4.133 4.320 -0.089 0.000 0.217 1221 A C 2.134 179.683 177.584 -0.059 0.000 1.181 1221 A CA 1.622 53.630 52.037 -0.048 0.000 0.623 1221 A CB -0.449 18.517 19.000 -0.057 0.000 0.818 1221 A HN 0.349 nan 8.150 nan 0.000 0.443 1222 M N -1.133 118.426 119.600 -0.068 0.000 2.132 1222 M HA -0.137 4.290 4.480 -0.089 0.000 0.263 1222 M C 2.224 178.472 176.300 -0.086 0.000 1.065 1222 M CA 1.859 57.116 55.300 -0.072 0.000 1.122 1222 M CB -0.524 32.033 32.600 -0.073 0.000 1.365 1222 M HN 0.668 nan 8.290 nan 0.000 0.411 1223 E N 1.004 121.151 120.200 -0.087 0.000 2.051 1223 E HA -0.238 4.059 4.350 -0.089 0.000 0.192 1223 E C 1.345 177.861 176.600 -0.140 0.000 0.991 1223 E CA 1.630 57.942 56.400 -0.147 0.000 0.799 1223 E CB 0.087 29.742 29.700 -0.076 0.000 0.748 1223 E HN 0.367 nan 8.360 nan 0.000 0.449 1224 D N 0.342 120.691 120.400 -0.085 0.000 2.123 1224 D HA -0.172 4.414 4.640 -0.089 0.000 0.196 1224 D C 1.797 178.046 176.300 -0.085 0.000 0.992 1224 D CA 1.484 55.439 54.000 -0.075 0.000 0.833 1224 D CB -0.366 40.402 40.800 -0.053 0.000 0.954 1224 D HN 0.340 nan 8.370 nan 0.000 0.455 1225 A N 0.277 123.052 122.820 -0.074 0.000 1.873 1225 A HA -0.108 4.158 4.320 -0.089 0.000 0.215 1225 A C 2.151 179.728 177.584 -0.012 0.000 1.186 1225 A CA 0.814 52.820 52.037 -0.052 0.000 0.616 1225 A CB -0.661 18.329 19.000 -0.017 0.000 0.823 1225 A HN 0.138 nan 8.150 nan 0.000 0.442 1226 L N -0.440 120.751 121.223 -0.053 0.000 2.012 1226 L HA -0.117 4.170 4.340 -0.089 0.000 0.210 1226 L C 2.560 179.372 176.870 -0.097 0.000 1.073 1226 L CA 2.232 57.026 54.840 -0.076 0.000 0.748 1226 L CB -0.706 41.229 42.059 -0.207 0.000 0.891 1226 L HN 0.479 nan 8.230 nan 0.000 0.431 1227 R N -0.687 119.721 120.500 -0.154 0.000 2.096 1227 R HA -0.122 4.164 4.340 -0.089 0.000 0.235 1227 R C 2.186 178.434 176.300 -0.086 0.000 1.127 1227 R CA 1.341 57.358 56.100 -0.138 0.000 0.968 1227 R CB -0.345 29.874 30.300 -0.136 0.000 0.861 1227 R HN 0.356 nan 8.270 nan 0.000 0.440 1228 A N -0.294 122.467 122.820 -0.098 0.000 1.972 1228 A HA -0.165 4.101 4.320 -0.089 0.000 0.219 1228 A C 1.730 179.223 177.584 -0.151 0.000 1.169 1228 A CA 1.430 53.388 52.037 -0.132 0.000 0.635 1228 A CB -0.642 18.248 19.000 -0.182 0.000 0.810 1228 A HN 0.420 nan 8.150 nan 0.000 0.446 1229 H N -1.642 117.380 119.070 -0.081 0.000 2.448 1229 H HA 0.128 4.651 4.556 -0.055 0.000 0.292 1229 H C 1.852 177.138 175.328 -0.070 0.000 1.035 1229 H CA 1.350 57.352 56.048 -0.076 0.000 1.349 1229 H CB 0.204 29.915 29.762 -0.087 0.000 1.425 1229 H HN 0.617 nan 8.280 nan 0.000 0.539 1230 G N 0.016 108.841 108.800 0.041 0.000 2.184 1230 G HA2 -0.209 3.698 3.960 -0.089 0.000 0.206 1230 G HA3 -0.209 3.698 3.960 -0.089 0.000 0.206 1230 G C 1.260 176.150 174.900 -0.016 0.000 0.995 1230 G CA 0.361 45.462 45.100 0.002 0.000 0.651 1230 G HN 0.336 nan 8.290 nan 0.000 0.511 1231 L N 0.455 121.659 121.223 -0.032 0.000 2.265 1231 L HA 0.244 4.530 4.340 -0.089 0.000 0.215 1231 L C 1.590 178.404 176.870 -0.094 0.000 1.117 1231 L CA 1.662 56.465 54.840 -0.061 0.000 0.782 1231 L CB -0.247 41.759 42.059 -0.088 0.000 0.914 1231 L HN 0.656 nan 8.230 nan 0.000 0.441 1232 I N -4.315 116.157 120.570 -0.163 0.000 2.894 1232 I HA 0.394 4.511 4.170 -0.089 0.000 0.302 1232 I C -1.001 175.022 176.117 -0.157 0.000 1.188 1232 I CA -1.164 59.989 61.300 -0.244 0.000 1.014 1232 I CB 1.934 39.492 38.000 -0.738 0.000 1.242 1232 I HN -0.162 nan 8.210 nan 0.000 0.430 1233 D N 0.000 120.378 120.400 -0.037 0.000 6.856 1233 D HA 0.000 4.587 4.640 -0.089 0.000 0.175 1233 D CA 0.000 54.018 54.000 0.029 0.000 0.868 1233 D CB 0.000 40.856 40.800 0.094 0.000 0.688 1233 D HN 0.000 nan 8.370 nan 0.000 0.683