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 1yyl_1_Q DATA FIRST_RESID 1001 DATA SEQUENCE DIVMTQSPAT LSVSPGERAT LScRASESVS SDLAWYQQKP GQAPRLLIYG DATA SEQUENCE ASTRATGVPA RFSGSGSGAE FTLTISSLQS EDFAVYYcQQ YNNWRYTFGQ DATA SEQUENCE GTRLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1001 D C 0.000 176.310 176.300 0.017 0.000 2.045 1001 D CA 0.000 54.005 54.000 0.008 0.000 0.868 1001 D CB 0.000 40.800 40.800 0.001 0.000 0.688 1002 I N 3.270 123.852 120.570 0.020 0.000 2.310 1002 I HA 0.236 4.405 4.170 -0.002 0.000 0.287 1002 I C -0.180 175.952 176.117 0.025 0.000 1.073 1002 I CA -0.392 60.923 61.300 0.024 0.000 1.216 1002 I CB 1.663 39.678 38.000 0.025 0.000 1.415 1002 I HN -0.186 nan 8.210 nan 0.000 0.480 1003 V N 7.181 127.113 119.914 0.030 0.000 2.408 1003 V HA 0.253 4.372 4.120 -0.002 0.000 0.267 1003 V C 0.559 176.677 176.094 0.040 0.000 1.047 1003 V CA -0.273 62.049 62.300 0.038 0.000 0.937 1003 V CB 1.038 32.884 31.823 0.039 0.000 0.999 1003 V HN 0.573 nan 8.190 nan 0.000 0.472 1004 M N 4.069 123.693 119.600 0.040 0.000 2.264 1004 M HA 0.439 4.918 4.480 -0.002 0.000 0.352 1004 M C -0.020 176.319 176.300 0.065 0.000 1.173 1004 M CA 0.009 55.330 55.300 0.036 0.000 1.075 1004 M CB 1.217 33.816 32.600 -0.002 0.000 1.621 1004 M HN 0.518 nan 8.290 nan 0.000 0.457 1005 T N 3.167 117.765 114.554 0.073 0.000 2.840 1005 T HA 0.463 4.812 4.350 -0.002 0.000 0.287 1005 T C -0.272 174.493 174.700 0.107 0.000 0.991 1005 T CA -0.639 61.514 62.100 0.087 0.000 0.964 1005 T CB 1.796 70.711 68.868 0.079 0.000 0.954 1005 T HN 0.510 nan 8.240 nan 0.000 0.438 1006 Q N 1.326 121.198 119.800 0.120 0.000 2.226 1006 Q HA 0.772 5.111 4.340 -0.002 0.000 0.256 1006 Q C -0.749 175.330 176.000 0.133 0.000 0.962 1006 Q CA -0.743 55.153 55.803 0.154 0.000 0.887 1006 Q CB 1.613 30.457 28.738 0.177 0.000 1.282 1006 Q HN 0.604 nan 8.270 nan 0.000 0.449 1007 S N 1.728 117.513 115.700 0.143 0.000 2.546 1007 S HA 0.528 4.997 4.470 -0.002 0.000 0.272 1007 S C -2.653 172.006 174.600 0.099 0.000 1.140 1007 S CA -1.033 57.230 58.200 0.105 0.000 0.920 1007 S CB 1.860 65.113 63.200 0.090 0.000 1.083 1007 S HN 0.393 nan 8.310 nan 0.000 0.476 1008 P HA 0.496 nan 4.420 nan 0.000 0.280 1008 P C 0.201 177.545 177.300 0.074 0.000 1.272 1008 P CA -0.680 62.460 63.100 0.067 0.000 0.819 1008 P CB 0.590 32.322 31.700 0.054 0.000 1.122 1009 A N -0.096 122.763 122.820 0.065 0.000 2.067 1009 A HA 0.055 4.373 4.320 -0.002 0.000 0.219 1009 A C 0.559 178.181 177.584 0.064 0.000 1.158 1009 A CA 1.584 53.659 52.037 0.063 0.000 0.661 1009 A CB -0.850 18.182 19.000 0.053 0.000 0.801 1009 A HN 0.545 nan 8.150 nan 0.000 0.452 1010 T N -0.480 114.113 114.554 0.064 0.000 3.109 1010 T HA 0.489 4.838 4.350 -0.002 0.000 0.311 1010 T C -1.522 173.226 174.700 0.080 0.000 1.011 1010 T CA -0.333 61.813 62.100 0.077 0.000 1.026 1010 T CB 1.437 70.341 68.868 0.061 0.000 1.047 1010 T HN 0.133 nan 8.240 nan 0.000 0.448 1011 L N 3.244 124.525 121.223 0.098 0.000 2.333 1011 L HA 0.738 5.077 4.340 -0.002 0.000 0.280 1011 L C -0.476 176.475 176.870 0.135 0.000 1.004 1011 L CA -0.061 54.831 54.840 0.086 0.000 0.820 1011 L CB 1.728 43.814 42.059 0.045 0.000 1.247 1011 L HN 0.601 nan 8.230 nan 0.000 0.416 1012 S N 3.949 119.730 115.700 0.136 0.000 2.451 1012 S HA 0.818 5.287 4.470 -0.002 0.000 0.301 1012 S C -0.919 173.780 174.600 0.164 0.000 1.116 1012 S CA -0.596 57.718 58.200 0.190 0.000 1.093 1012 S CB 1.710 65.031 63.200 0.202 0.000 1.017 1012 S HN 0.581 nan 8.310 nan 0.000 0.482 1013 V N 2.628 122.676 119.914 0.223 0.000 2.969 1013 V HA 0.559 4.677 4.120 -0.002 0.000 0.304 1013 V C -0.734 175.503 176.094 0.239 0.000 1.192 1013 V CA -0.537 61.867 62.300 0.173 0.000 0.962 1013 V CB 2.341 34.221 31.823 0.095 0.000 1.045 1013 V HN 0.834 nan 8.190 nan 0.000 0.428 1014 S N 7.002 122.783 115.700 0.134 0.000 2.548 1014 S HA 0.472 4.941 4.470 -0.002 0.000 0.277 1014 S C -2.624 172.078 174.600 0.170 0.000 1.315 1014 S CA -0.699 57.565 58.200 0.106 0.000 1.050 1014 S CB 1.115 64.336 63.200 0.035 0.000 0.918 1014 S HN 0.774 nan 8.310 nan 0.000 0.497 1015 P HA 0.093 nan 4.420 nan 0.000 0.263 1015 P C 1.066 178.417 177.300 0.085 0.000 1.175 1015 P CA 1.275 64.514 63.100 0.230 0.000 0.761 1015 P CB 0.125 31.931 31.700 0.176 0.000 0.794 1016 G N 1.465 110.286 108.800 0.036 0.000 2.284 1016 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.230 1016 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.230 1016 G C 0.341 175.219 174.900 -0.036 0.000 1.021 1016 G CA -0.261 44.833 45.100 -0.011 0.000 0.619 1016 G HN 0.509 nan 8.290 nan 0.000 0.510 1017 E N 0.638 120.823 120.200 -0.024 0.000 2.405 1017 E HA 0.470 4.819 4.350 -0.002 0.000 0.253 1017 E C 0.811 177.361 176.600 -0.084 0.000 1.257 1017 E CA -0.529 55.847 56.400 -0.040 0.000 0.960 1017 E CB 0.605 30.296 29.700 -0.015 0.000 1.077 1017 E HN 0.563 nan 8.360 nan 0.000 0.512 1018 R N -0.601 119.847 120.500 -0.085 0.000 2.543 1018 R HA 0.572 4.910 4.340 -0.002 0.000 0.268 1018 R C -1.171 175.052 176.300 -0.128 0.000 1.067 1018 R CA -0.296 55.731 56.100 -0.121 0.000 1.142 1018 R CB 0.875 31.114 30.300 -0.101 0.000 1.110 1018 R HN 0.484 nan 8.270 nan 0.000 0.549 1019 A N 1.278 123.993 122.820 -0.174 0.000 2.459 1019 A HA 0.394 4.713 4.320 -0.002 0.000 0.296 1019 A C -1.160 176.306 177.584 -0.198 0.000 1.039 1019 A CA -0.699 51.232 52.037 -0.177 0.000 0.698 1019 A CB 1.693 20.552 19.000 -0.235 0.000 1.261 1019 A HN 0.753 nan 8.150 nan 0.000 0.405 1020 T N 0.424 114.890 114.554 -0.148 0.000 2.809 1020 T HA 0.684 5.033 4.350 -0.002 0.000 0.284 1020 T C -0.833 173.794 174.700 -0.121 0.000 0.992 1020 T CA -0.525 61.487 62.100 -0.147 0.000 0.957 1020 T CB 0.541 69.353 68.868 -0.092 0.000 0.942 1020 T HN 0.384 nan 8.240 nan 0.000 0.439 1021 L N 3.339 124.460 121.223 -0.169 0.000 2.322 1021 L HA 0.722 5.061 4.340 -0.002 0.000 0.281 1021 L C 0.642 177.547 176.870 0.058 0.000 1.014 1021 L CA -0.522 54.274 54.840 -0.073 0.000 0.815 1021 L CB 2.031 44.003 42.059 -0.146 0.000 1.247 1021 L HN 0.975 nan 8.230 nan 0.000 0.421 1022 S N 0.889 116.701 115.700 0.186 0.000 2.638 1022 S HA 0.789 5.258 4.470 -0.002 0.000 0.298 1022 S C -0.640 174.205 174.600 0.409 0.000 1.111 1022 S CA -0.773 57.598 58.200 0.285 0.000 1.027 1022 S CB 1.893 65.195 63.200 0.170 0.000 1.064 1022 S HN 0.745 nan 8.310 nan 0.000 0.525 1023 c N 2.043 120.893 118.600 0.418 0.000 2.516 1023 c HA 0.734 5.303 4.570 -0.002 0.000 0.338 1023 c C -0.742 173.521 174.090 0.288 0.000 1.132 1023 c CA -0.397 56.095 56.329 0.273 0.000 1.310 1023 c CB 0.291 42.828 42.510 0.045 0.000 1.898 1023 c HN 1.080 nan 8.230 nan 0.000 0.452 1024 R N 3.445 124.060 120.500 0.192 0.000 2.711 1024 R HA 0.849 5.188 4.340 -0.002 0.000 0.284 1024 R C -0.501 175.884 176.300 0.141 0.000 0.968 1024 R CA -0.296 55.910 56.100 0.176 0.000 0.924 1024 R CB 2.027 32.396 30.300 0.115 0.000 1.162 1024 R HN 0.856 nan 8.270 nan 0.000 0.465 1025 A N 0.489 123.399 122.820 0.150 0.000 2.354 1025 A HA 0.417 4.735 4.320 -0.002 0.000 0.321 1025 A C 0.306 177.935 177.584 0.075 0.000 1.125 1025 A CA -0.730 51.370 52.037 0.104 0.000 0.799 1025 A CB 1.574 20.651 19.000 0.129 0.000 1.293 1025 A HN 0.736 nan 8.150 nan 0.000 0.452 1026 S N -0.084 115.649 115.700 0.055 0.000 2.515 1026 S HA 0.046 4.514 4.470 -0.002 0.000 0.231 1026 S C 0.471 175.096 174.600 0.041 0.000 0.987 1026 S CA 1.170 59.396 58.200 0.044 0.000 0.936 1026 S CB -0.444 62.777 63.200 0.036 0.000 0.766 1026 S HN 0.831 nan 8.310 nan 0.000 0.528 1027 E N -0.347 119.883 120.200 0.049 0.000 2.429 1027 E HA 0.382 4.731 4.350 -0.002 0.000 0.280 1027 E C -1.018 175.618 176.600 0.060 0.000 1.068 1027 E CA -0.860 55.567 56.400 0.044 0.000 0.837 1027 E CB 0.674 30.396 29.700 0.037 0.000 1.357 1027 E HN -0.119 nan 8.360 nan 0.000 0.455 1028 S N -0.016 115.713 115.700 0.049 0.000 2.563 1028 S HA 0.057 4.525 4.470 -0.002 0.000 0.294 1028 S C 0.318 174.963 174.600 0.075 0.000 1.279 1028 S CA -0.029 58.206 58.200 0.059 0.000 1.069 1028 S CB 0.318 63.540 63.200 0.037 0.000 0.828 1028 S HN 0.419 nan 8.310 nan 0.000 0.497 1029 V N 4.607 124.593 119.914 0.121 0.000 3.380 1029 V HA 0.178 4.296 4.120 -0.002 0.000 0.307 1029 V C 1.086 177.218 176.094 0.064 0.000 1.434 1029 V CA 0.624 62.963 62.300 0.065 0.000 1.075 1029 V CB -0.980 30.853 31.823 0.016 0.000 0.954 1029 V HN 1.149 nan 8.190 nan 0.000 0.444 1030 S N 1.341 117.106 115.700 0.109 0.000 4.150 1030 S HA -0.355 4.114 4.470 -0.002 0.000 0.575 1030 S C 1.358 176.050 174.600 0.154 0.000 1.878 1030 S CA 2.099 60.351 58.200 0.087 0.000 4.245 1030 S CB -1.399 61.824 63.200 0.040 0.000 0.231 1030 S HN 0.560 nan 8.310 nan 0.000 0.469 1031 S N 1.332 117.075 115.700 0.073 0.000 2.666 1031 S HA 0.287 4.755 4.470 -0.002 0.000 0.239 1031 S C -0.826 173.711 174.600 -0.105 0.000 1.031 1031 S CA 0.013 58.270 58.200 0.095 0.000 1.015 1031 S CB 0.409 63.662 63.200 0.089 0.000 0.981 1031 S HN 0.621 nan 8.310 nan 0.000 0.547 1032 D N 3.131 123.344 120.400 -0.311 0.000 2.600 1032 D HA 0.171 4.809 4.640 -0.002 0.000 0.226 1032 D C -0.508 175.034 176.300 -1.263 0.000 1.119 1032 D CA 0.252 53.672 54.000 -0.966 0.000 1.051 1032 D CB 0.219 40.488 40.800 -0.886 0.000 1.106 1032 D HN 0.195 nan 8.370 nan 0.000 0.491 1033 L N 0.878 121.615 121.223 -0.811 0.000 2.436 1033 L HA 0.710 5.048 4.340 -0.002 0.000 0.268 1033 L C -1.486 175.195 176.870 -0.316 0.000 0.974 1033 L CA -0.595 53.822 54.840 -0.705 0.000 0.826 1033 L CB 1.760 43.136 42.059 -1.138 0.000 1.291 1033 L HN 0.115 nan 8.230 nan 0.000 0.406 1034 A N 4.063 126.757 122.820 -0.210 0.000 2.386 1034 A HA 0.851 5.170 4.320 -0.002 0.000 0.308 1034 A C -2.063 175.330 177.584 -0.318 0.000 1.128 1034 A CA -0.540 51.442 52.037 -0.092 0.000 0.789 1034 A CB 1.136 20.159 19.000 0.039 0.000 1.325 1034 A HN 0.761 nan 8.150 nan 0.000 0.437 1035 W N -0.435 120.758 121.300 -0.178 0.000 2.736 1035 W HA 0.675 5.334 4.660 -0.002 0.000 0.335 1035 W C -1.277 175.076 176.519 -0.276 0.000 1.059 1035 W CA 0.102 57.420 57.345 -0.044 0.000 1.226 1035 W CB 1.647 31.133 29.460 0.043 0.000 1.416 1035 W HN 0.602 nan 8.180 nan 0.000 0.505 1036 Y N 1.152 121.723 120.300 0.450 0.000 2.512 1036 Y HA 0.362 4.911 4.550 -0.002 0.000 0.348 1036 Y C -0.067 175.945 175.900 0.187 0.000 0.990 1036 Y CA -1.300 56.968 58.100 0.280 0.000 1.033 1036 Y CB 2.229 40.854 38.460 0.274 0.000 1.259 1036 Y HN 0.272 nan 8.280 nan 0.000 0.461 1037 Q N 2.663 122.528 119.800 0.107 0.000 2.309 1037 Q HA 0.463 4.802 4.340 -0.002 0.000 0.264 1037 Q C -1.561 174.381 176.000 -0.097 0.000 1.008 1037 Q CA -0.873 54.758 55.803 -0.287 0.000 0.853 1037 Q CB 2.165 30.670 28.738 -0.388 0.000 1.314 1037 Q HN 0.828 nan 8.270 nan 0.000 0.448 1038 Q N 3.349 123.064 119.800 -0.142 0.000 2.296 1038 Q HA 0.319 4.657 4.340 -0.002 0.000 0.254 1038 Q C -1.637 174.353 176.000 -0.017 0.000 0.936 1038 Q CA -0.501 55.301 55.803 -0.002 0.000 0.834 1038 Q CB 1.531 30.350 28.738 0.135 0.000 1.340 1038 Q HN 0.513 nan 8.270 nan 0.000 0.428 1039 K N 3.933 124.331 120.400 -0.004 0.000 2.118 1039 K HA 0.448 4.767 4.320 -0.002 0.000 0.264 1039 K C -2.300 174.321 176.600 0.035 0.000 1.000 1039 K CA -1.802 54.498 56.287 0.022 0.000 0.929 1039 K CB 0.926 33.443 32.500 0.029 0.000 1.021 1039 K HN 0.490 nan 8.250 nan 0.000 0.463 1040 P HA -0.112 nan 4.420 nan 0.000 0.265 1040 P C 0.494 177.812 177.300 0.030 0.000 1.187 1040 P CA 0.665 63.791 63.100 0.043 0.000 0.766 1040 P CB 0.375 32.105 31.700 0.050 0.000 0.820 1041 G N 1.473 110.287 108.800 0.023 0.000 2.166 1041 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.260 1041 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.260 1041 G C 0.051 174.956 174.900 0.008 0.000 0.986 1041 G CA 0.244 45.352 45.100 0.013 0.000 0.683 1041 G HN 0.663 nan 8.290 nan 0.000 0.527 1042 Q N -1.000 118.806 119.800 0.009 0.000 2.496 1042 Q HA 0.760 5.099 4.340 -0.002 0.000 0.286 1042 Q C 0.170 176.168 176.000 -0.003 0.000 1.103 1042 Q CA -0.435 55.371 55.803 0.005 0.000 0.813 1042 Q CB 1.937 30.682 28.738 0.011 0.000 1.444 1042 Q HN 0.673 nan 8.270 nan 0.000 0.443 1043 A N 1.164 123.980 122.820 -0.006 0.000 2.286 1043 A HA 0.651 4.970 4.320 -0.002 0.000 0.286 1043 A C -2.334 175.250 177.584 -0.000 0.000 1.097 1043 A CA -1.122 50.904 52.037 -0.017 0.000 0.821 1043 A CB -0.178 18.813 19.000 -0.015 0.000 1.076 1043 A HN 0.385 nan 8.150 nan 0.000 0.490 1044 P HA 0.386 nan 4.420 nan 0.000 0.274 1044 P C -0.588 176.779 177.300 0.113 0.000 1.246 1044 P CA -0.342 62.792 63.100 0.058 0.000 0.795 1044 P CB 0.503 32.209 31.700 0.011 0.000 1.006 1045 R N 1.848 122.439 120.500 0.152 0.000 2.621 1045 R HA 0.438 4.776 4.340 -0.002 0.000 0.292 1045 R C -0.934 175.457 176.300 0.151 0.000 0.969 1045 R CA -0.863 55.305 56.100 0.112 0.000 0.887 1045 R CB 0.873 31.179 30.300 0.011 0.000 1.180 1045 R HN 0.486 nan 8.270 nan 0.000 0.450 1046 L N 6.813 128.103 121.223 0.111 0.000 2.433 1046 L HA 0.105 4.444 4.340 -0.002 0.000 0.275 1046 L C 0.096 176.920 176.870 -0.076 0.000 1.128 1046 L CA 0.050 54.862 54.840 -0.046 0.000 0.875 1046 L CB 0.616 42.696 42.059 0.034 0.000 1.171 1046 L HN 0.859 nan 8.230 nan 0.000 0.463 1047 L N 5.676 126.820 121.223 -0.130 0.000 2.296 1047 L HA 0.238 4.577 4.340 -0.002 0.000 0.193 1047 L C 0.227 177.068 176.870 -0.047 0.000 1.123 1047 L CA 0.175 54.939 54.840 -0.126 0.000 0.805 1047 L CB 0.150 42.129 42.059 -0.133 0.000 1.004 1047 L HN 0.496 nan 8.230 nan 0.000 0.478 1048 I N -0.976 119.614 120.570 0.032 0.000 2.740 1048 I HA 0.372 4.541 4.170 -0.002 0.000 0.303 1048 I C -0.972 175.202 176.117 0.094 0.000 1.044 1048 I CA -0.674 60.648 61.300 0.038 0.000 1.064 1048 I CB 1.753 39.865 38.000 0.186 0.000 1.249 1048 I HN 0.119 nan 8.210 nan 0.000 0.433 1049 Y N -0.356 119.986 120.300 0.069 0.000 2.656 1049 Y HA 0.658 5.206 4.550 -0.002 0.000 0.334 1049 Y C 0.426 176.393 175.900 0.112 0.000 1.179 1049 Y CA -1.047 57.102 58.100 0.082 0.000 1.050 1049 Y CB 1.074 39.557 38.460 0.039 0.000 1.308 1049 Y HN 0.790 nan 8.280 nan 0.000 0.456 1050 G N 0.448 109.482 108.800 0.389 0.000 2.155 1050 G HA2 0.046 4.005 3.960 -0.002 0.000 0.257 1050 G HA3 0.046 4.005 3.960 -0.002 0.000 0.257 1050 G C 1.055 176.027 174.900 0.120 0.000 0.983 1050 G CA 1.786 47.030 45.100 0.240 0.000 0.676 1050 G HN 2.469 nan 8.290 nan 0.000 0.528 1051 A N -2.724 120.166 122.820 0.115 0.000 4.109 1051 A HA -0.111 4.208 4.320 -0.002 0.000 0.250 1051 A C 2.287 179.983 177.584 0.186 0.000 0.772 1051 A CA 3.269 55.417 52.037 0.185 0.000 1.320 1051 A CB -1.833 17.335 19.000 0.280 0.000 1.076 1051 A HN 2.405 nan 8.150 nan 0.000 0.723 1052 S N -3.165 112.580 115.700 0.074 0.000 2.653 1052 S HA 0.328 4.797 4.470 -0.002 0.000 0.259 1052 S C 0.468 175.017 174.600 -0.084 0.000 1.076 1052 S CA 0.919 59.134 58.200 0.024 0.000 1.051 1052 S CB -0.084 63.135 63.200 0.032 0.000 0.994 1052 S HN 0.862 nan 8.310 nan 0.000 0.552 1053 T N 3.854 118.284 114.554 -0.208 0.000 2.817 1053 T HA 0.251 4.599 4.350 -0.002 0.000 0.295 1053 T C -0.062 174.348 174.700 -0.484 0.000 0.958 1053 T CA 0.014 61.883 62.100 -0.385 0.000 1.157 1053 T CB 0.373 68.864 68.868 -0.628 0.000 0.898 1053 T HN 0.332 nan 8.240 nan 0.000 0.536 1054 R N 2.544 122.891 120.500 -0.256 0.000 2.298 1054 R HA 0.501 4.840 4.340 -0.002 0.000 0.310 1054 R C 0.354 176.566 176.300 -0.146 0.000 1.068 1054 R CA -0.532 55.472 56.100 -0.160 0.000 0.957 1054 R CB 0.298 30.564 30.300 -0.056 0.000 1.003 1054 R HN 0.745 nan 8.270 nan 0.000 0.454 1055 A N 3.134 125.913 122.820 -0.069 0.000 2.425 1055 A HA 0.128 4.447 4.320 -0.002 0.000 0.242 1055 A C 0.179 177.793 177.584 0.049 0.000 1.077 1055 A CA 0.061 52.152 52.037 0.090 0.000 0.781 1055 A CB 0.155 19.233 19.000 0.130 0.000 1.020 1055 A HN 0.877 nan 8.150 nan 0.000 0.494 1056 T N -0.809 113.790 114.554 0.074 0.000 2.930 1056 T HA 0.451 4.799 4.350 -0.002 0.000 0.306 1056 T C 1.242 175.961 174.700 0.032 0.000 1.045 1056 T CA 0.498 62.626 62.100 0.046 0.000 1.134 1056 T CB 0.871 69.768 68.868 0.049 0.000 0.961 1056 T HN 2.464 nan 8.240 nan 0.000 0.545 1057 G N 1.332 110.148 108.800 0.027 0.000 2.199 1057 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.254 1057 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.254 1057 G C 0.072 174.985 174.900 0.022 0.000 0.982 1057 G CA -0.084 45.031 45.100 0.024 0.000 0.632 1057 G HN 1.130 nan 8.290 nan 0.000 0.529 1058 V N 2.554 122.477 119.914 0.016 0.000 2.406 1058 V HA 0.421 4.540 4.120 -0.002 0.000 0.272 1058 V C -1.352 174.794 176.094 0.086 0.000 1.043 1058 V CA -1.456 60.852 62.300 0.012 0.000 0.915 1058 V CB 1.299 33.094 31.823 -0.045 0.000 0.988 1058 V HN 0.115 nan 8.190 nan 0.000 0.466 1059 P HA 0.017 nan 4.420 nan 0.000 0.265 1059 P C 0.595 177.987 177.300 0.153 0.000 1.187 1059 P CA 0.150 63.350 63.100 0.166 0.000 0.766 1059 P CB 0.656 32.489 31.700 0.221 0.000 0.820 1060 A N 4.015 126.877 122.820 0.070 0.000 2.216 1060 A HA -0.172 4.147 4.320 -0.002 0.000 0.214 1060 A C 1.860 179.445 177.584 0.001 0.000 1.160 1060 A CA 0.980 53.038 52.037 0.035 0.000 0.725 1060 A CB -0.833 18.172 19.000 0.010 0.000 0.784 1060 A HN 0.663 nan 8.150 nan 0.000 0.472 1061 R N -2.104 118.380 120.500 -0.027 0.000 2.193 1061 R HA 0.096 4.434 4.340 -0.002 0.000 0.213 1061 R C -0.487 175.665 176.300 -0.247 0.000 1.055 1061 R CA 0.259 56.265 56.100 -0.158 0.000 0.995 1061 R CB -0.333 29.828 30.300 -0.231 0.000 0.893 1061 R HN 0.304 nan 8.270 nan 0.000 0.459 1062 F N 2.395 122.299 119.950 -0.076 0.000 2.424 1062 F HA 0.282 4.807 4.527 -0.002 0.000 0.356 1062 F C 0.290 176.026 175.800 -0.105 0.000 1.110 1062 F CA -0.079 57.862 58.000 -0.099 0.000 1.161 1062 F CB 1.572 40.539 39.000 -0.055 0.000 1.115 1062 F HN 0.111 nan 8.300 nan 0.000 0.507 1063 S N 2.038 117.750 115.700 0.020 0.000 2.541 1063 S HA 0.922 5.391 4.470 -0.002 0.000 0.271 1063 S C -0.761 173.789 174.600 -0.084 0.000 1.133 1063 S CA -0.771 57.414 58.200 -0.026 0.000 0.876 1063 S CB 1.759 64.931 63.200 -0.047 0.000 1.105 1063 S HN 0.910 nan 8.310 nan 0.000 0.470 1064 G N 0.366 109.140 108.800 -0.044 0.000 2.620 1064 G HA2 0.767 4.726 3.960 -0.002 0.000 0.301 1064 G HA3 0.767 4.726 3.960 -0.002 0.000 0.301 1064 G C -0.774 174.169 174.900 0.071 0.000 1.347 1064 G CA -0.315 44.773 45.100 -0.020 0.000 0.971 1064 G HN 1.661 nan 8.290 nan 0.000 0.488 1065 S N -0.570 115.206 115.700 0.128 0.000 2.671 1065 S HA 0.969 5.437 4.470 -0.002 0.000 0.277 1065 S C -0.022 174.693 174.600 0.192 0.000 1.165 1065 S CA 0.220 58.494 58.200 0.125 0.000 0.822 1065 S CB 1.662 64.890 63.200 0.047 0.000 1.150 1065 S HN 2.717 nan 8.310 nan 0.000 0.479 1066 G N -0.019 108.834 108.800 0.088 0.000 2.440 1066 G HA2 0.466 4.424 3.960 -0.002 0.000 0.684 1066 G HA3 0.466 4.424 3.960 -0.002 0.000 0.684 1066 G C -0.467 174.335 174.900 -0.163 0.000 1.309 1066 G CA 0.259 45.312 45.100 -0.078 0.000 0.931 1066 G HN 2.420 nan 8.290 nan 0.000 0.612 1067 S N -1.561 113.784 115.700 -0.591 0.000 2.683 1067 S HA 0.969 5.437 4.470 -0.002 0.000 0.269 1067 S C 1.320 175.556 174.600 -0.607 0.000 1.165 1067 S CA 0.696 58.650 58.200 -0.410 0.000 0.840 1067 S CB 0.996 64.134 63.200 -0.104 0.000 1.169 1067 S HN 3.091 nan 8.310 nan 0.000 0.490 1068 G N 1.514 110.190 108.800 -0.207 0.000 2.602 1068 G HA2 0.080 4.039 3.960 -0.002 0.000 0.310 1068 G HA3 0.080 4.039 3.960 -0.002 0.000 0.310 1068 G C 0.731 175.582 174.900 -0.080 0.000 1.183 1068 G CA 1.285 46.308 45.100 -0.129 0.000 0.979 1068 G HN 2.176 nan 8.290 nan 0.000 0.545 1069 A N 0.088 122.827 122.820 -0.135 0.000 2.571 1069 A HA 0.654 4.972 4.320 -0.002 0.000 0.274 1069 A C 0.361 177.936 177.584 -0.015 0.000 1.196 1069 A CA 1.082 53.147 52.037 0.047 0.000 0.957 1069 A CB 0.438 19.467 19.000 0.048 0.000 1.150 1069 A HN 0.531 nan 8.150 nan 0.000 0.539 1070 E N -0.686 119.278 120.200 -0.393 0.000 2.241 1070 E HA 0.623 4.971 4.350 -0.002 0.000 0.263 1070 E C -1.705 174.548 176.600 -0.578 0.000 0.882 1070 E CA -0.314 55.939 56.400 -0.245 0.000 0.769 1070 E CB 1.712 31.328 29.700 -0.141 0.000 1.185 1070 E HN 0.316 nan 8.360 nan 0.000 0.415 1071 F N 0.194 120.213 119.950 0.115 0.000 2.640 1071 F HA 0.645 5.171 4.527 -0.002 0.000 0.324 1071 F C 0.085 176.057 175.800 0.288 0.000 1.077 1071 F CA -0.727 57.392 58.000 0.197 0.000 0.965 1071 F CB 2.456 41.591 39.000 0.224 0.000 1.351 1071 F HN 0.104 nan 8.300 nan 0.000 0.487 1072 T N 2.719 117.560 114.554 0.479 0.000 2.993 1072 T HA 0.384 4.733 4.350 -0.002 0.000 0.312 1072 T C -1.814 172.863 174.700 -0.039 0.000 1.115 1072 T CA -0.501 61.737 62.100 0.229 0.000 1.027 1072 T CB 1.597 70.511 68.868 0.078 0.000 1.116 1072 T HN 0.550 nan 8.240 nan 0.000 0.464 1073 L N 4.165 125.070 121.223 -0.530 0.000 2.313 1073 L HA 0.530 4.868 4.340 -0.002 0.000 0.273 1073 L C -0.140 176.406 176.870 -0.541 0.000 1.028 1073 L CA -0.212 54.051 54.840 -0.961 0.000 0.871 1073 L CB 0.653 41.377 42.059 -2.225 0.000 1.242 1073 L HN 0.716 nan 8.230 nan 0.000 0.434 1074 T N 5.424 119.778 114.554 -0.334 0.000 2.875 1074 T HA 0.570 4.919 4.350 -0.002 0.000 0.284 1074 T C -0.205 174.323 174.700 -0.287 0.000 0.995 1074 T CA -0.320 61.622 62.100 -0.264 0.000 1.060 1074 T CB 0.628 69.393 68.868 -0.172 0.000 0.967 1074 T HN 0.501 nan 8.240 nan 0.000 0.476 1075 I N 4.725 125.093 120.570 -0.336 0.000 2.382 1075 I HA 0.207 4.376 4.170 -0.002 0.000 0.286 1075 I C 1.506 177.432 176.117 -0.319 0.000 1.002 1075 I CA -0.600 60.436 61.300 -0.441 0.000 1.135 1075 I CB 2.011 39.654 38.000 -0.595 0.000 1.288 1075 I HN 0.859 nan 8.210 nan 0.000 0.448 1076 S N 3.042 118.581 115.700 -0.268 0.000 2.383 1076 S HA -0.051 4.417 4.470 -0.002 0.000 0.227 1076 S C 0.928 175.424 174.600 -0.173 0.000 1.026 1076 S CA 0.521 58.611 58.200 -0.183 0.000 0.981 1076 S CB 0.093 63.209 63.200 -0.140 0.000 0.818 1076 S HN 0.547 nan 8.310 nan 0.000 0.472 1077 S N 0.228 115.802 115.700 -0.209 0.000 2.620 1077 S HA 0.493 4.961 4.470 -0.002 0.000 0.244 1077 S C -0.873 173.601 174.600 -0.211 0.000 1.192 1077 S CA -0.760 57.341 58.200 -0.164 0.000 1.148 1077 S CB 0.428 63.559 63.200 -0.114 0.000 1.106 1077 S HN 0.484 nan 8.310 nan 0.000 0.474 1078 L N 4.771 125.859 121.223 -0.224 0.000 2.455 1078 L HA 0.321 4.659 4.340 -0.002 0.000 0.272 1078 L C 0.264 177.031 176.870 -0.172 0.000 1.174 1078 L CA 0.457 55.113 54.840 -0.307 0.000 0.869 1078 L CB 0.513 42.341 42.059 -0.384 0.000 1.130 1078 L HN 0.620 nan 8.230 nan 0.000 0.474 1079 Q N 1.671 121.370 119.800 -0.169 0.000 2.486 1079 Q HA 0.356 4.694 4.340 -0.002 0.000 0.274 1079 Q C 0.959 177.046 176.000 0.145 0.000 1.076 1079 Q CA -0.540 55.268 55.803 0.008 0.000 0.872 1079 Q CB 1.749 30.490 28.738 0.005 0.000 1.383 1079 Q HN 0.674 nan 8.270 nan 0.000 0.478 1080 S N 1.095 116.928 115.700 0.222 0.000 2.368 1080 S HA -0.166 4.302 4.470 -0.002 0.000 0.225 1080 S C 1.287 176.063 174.600 0.293 0.000 1.030 1080 S CA 1.633 60.020 58.200 0.312 0.000 0.999 1080 S CB -0.006 63.287 63.200 0.155 0.000 0.844 1080 S HN 0.613 nan 8.310 nan 0.000 0.459 1081 E N 1.466 121.774 120.200 0.179 0.000 2.347 1081 E HA -0.114 4.235 4.350 -0.002 0.000 0.196 1081 E C 0.389 177.100 176.600 0.186 0.000 1.008 1081 E CA 0.774 57.271 56.400 0.162 0.000 0.852 1081 E CB -0.347 29.430 29.700 0.128 0.000 0.783 1081 E HN 0.386 nan 8.360 nan 0.000 0.505 1082 D N 0.633 121.113 120.400 0.134 0.000 2.277 1082 D HA -0.005 4.634 4.640 -0.002 0.000 0.208 1082 D C -0.117 176.229 176.300 0.077 0.000 0.962 1082 D CA 0.361 54.424 54.000 0.105 0.000 0.865 1082 D CB -0.256 40.427 40.800 -0.194 0.000 0.939 1082 D HN 0.152 nan 8.370 nan 0.000 0.510 1083 F N 0.838 120.899 119.950 0.184 0.000 2.466 1083 F HA 0.421 4.946 4.527 -0.002 0.000 0.363 1083 F C 0.926 176.825 175.800 0.165 0.000 1.109 1083 F CA -0.281 57.825 58.000 0.178 0.000 1.161 1083 F CB 0.596 39.657 39.000 0.102 0.000 1.117 1083 F HN -0.145 nan 8.300 nan 0.000 0.539 1084 A N 2.046 125.069 122.820 0.339 0.000 3.281 1084 A HA 0.765 5.083 4.320 -0.002 0.000 0.302 1084 A C -1.667 175.999 177.584 0.136 0.000 1.115 1084 A CA -0.683 51.444 52.037 0.151 0.000 0.595 1084 A CB 0.504 19.491 19.000 -0.022 0.000 1.518 1084 A HN 0.205 nan 8.150 nan 0.000 0.674 1085 V N 0.326 120.213 119.914 -0.045 0.000 2.547 1085 V HA 0.583 4.702 4.120 -0.002 0.000 0.299 1085 V C -1.356 174.576 176.094 -0.269 0.000 1.040 1085 V CA -0.186 62.073 62.300 -0.067 0.000 0.913 1085 V CB 1.163 32.905 31.823 -0.134 0.000 0.992 1085 V HN 0.650 nan 8.190 nan 0.000 0.449 1086 Y N 3.204 123.435 120.300 -0.115 0.000 2.393 1086 Y HA 0.676 5.225 4.550 -0.002 0.000 0.341 1086 Y C -0.701 175.183 175.900 -0.027 0.000 0.988 1086 Y CA -0.606 57.535 58.100 0.067 0.000 1.078 1086 Y CB 1.919 40.501 38.460 0.203 0.000 1.203 1086 Y HN 0.515 nan 8.280 nan 0.000 0.453 1087 Y N 1.427 122.007 120.300 0.466 0.000 2.499 1087 Y HA 0.591 5.140 4.550 -0.002 0.000 0.347 1087 Y C -0.128 175.977 175.900 0.342 0.000 0.987 1087 Y CA -1.432 56.883 58.100 0.357 0.000 1.044 1087 Y CB 1.640 40.248 38.460 0.247 0.000 1.245 1087 Y HN 0.744 nan 8.280 nan 0.000 0.461 1088 c N 1.613 120.344 118.600 0.220 0.000 2.529 1088 c HA 0.854 5.423 4.570 -0.002 0.000 0.329 1088 c C -0.806 173.277 174.090 -0.012 0.000 1.194 1088 c CA -0.666 55.502 56.329 -0.268 0.000 1.779 1088 c CB 1.449 43.376 42.510 -0.973 0.000 2.322 1088 c HN 0.892 nan 8.230 nan 0.000 0.500 1089 Q N 1.830 121.541 119.800 -0.148 0.000 2.379 1089 Q HA 0.425 4.764 4.340 -0.002 0.000 0.278 1089 Q C -1.687 174.111 176.000 -0.338 0.000 1.068 1089 Q CA -0.105 55.522 55.803 -0.293 0.000 0.816 1089 Q CB 2.328 30.742 28.738 -0.540 0.000 1.387 1089 Q HN 0.953 nan 8.270 nan 0.000 0.413 1090 Q N 3.173 122.770 119.800 -0.339 0.000 2.274 1090 Q HA 0.231 4.569 4.340 -0.002 0.000 0.260 1090 Q C -1.679 174.138 176.000 -0.304 0.000 0.974 1090 Q CA -0.367 55.218 55.803 -0.363 0.000 0.876 1090 Q CB 1.030 29.622 28.738 -0.244 0.000 1.297 1090 Q HN 0.791 nan 8.270 nan 0.000 0.446 1091 Y N 2.270 122.333 120.300 -0.395 0.000 2.720 1091 Y HA 0.388 4.937 4.550 -0.002 0.000 0.264 1091 Y C 0.047 175.812 175.900 -0.225 0.000 0.989 1091 Y CA -0.701 56.917 58.100 -0.803 0.000 1.100 1091 Y CB -0.376 37.343 38.460 -1.236 0.000 1.196 1091 Y HN 0.674 nan 8.280 nan 0.000 0.631 1092 N N 1.375 120.040 118.700 -0.058 0.000 2.432 1092 N HA -0.084 4.655 4.740 -0.002 0.000 0.174 1092 N C -0.140 175.504 175.510 0.223 0.000 1.037 1092 N CA 0.506 53.581 53.050 0.041 0.000 0.892 1092 N CB 0.162 38.612 38.487 -0.062 0.000 1.049 1092 N HN 0.604 nan 8.380 nan 0.000 0.442 1093 N N 0.266 119.123 118.700 0.261 0.000 2.371 1093 N HA -0.077 4.662 4.740 -0.002 0.000 0.243 1093 N C -0.674 175.068 175.510 0.387 0.000 1.287 1093 N CA 0.062 53.259 53.050 0.245 0.000 0.911 1093 N CB 0.016 38.588 38.487 0.141 0.000 1.142 1093 N HN 0.279 nan 8.380 nan 0.000 0.451 1094 W N 0.950 122.284 121.300 0.057 0.000 1.987 1094 W HA 0.229 4.888 4.660 -0.002 0.000 0.291 1094 W C -1.151 175.369 176.519 0.001 0.000 1.044 1094 W CA -0.407 56.951 57.345 0.023 0.000 0.924 1094 W CB -0.023 29.470 29.460 0.054 0.000 0.806 1094 W HN 0.866 nan 8.180 nan 0.000 0.249 1095 R N 3.316 123.552 120.500 -0.439 0.000 2.295 1095 R HA -0.119 4.219 4.340 -0.002 0.000 0.282 1095 R C -1.144 175.129 176.300 -0.044 0.000 1.002 1095 R CA -0.249 55.710 56.100 -0.234 0.000 0.576 1095 R CB -1.949 28.269 30.300 -0.137 0.000 1.701 1095 R HN 0.116 nan 8.270 nan 0.000 0.357 1096 Y N 1.225 121.494 120.300 -0.051 0.000 2.683 1096 Y HA 0.235 4.784 4.550 -0.002 0.000 0.340 1096 Y C 1.619 177.446 175.900 -0.121 0.000 1.245 1096 Y CA 0.185 58.237 58.100 -0.080 0.000 1.485 1096 Y CB 0.447 38.857 38.460 -0.083 0.000 1.328 1096 Y HN 0.328 nan 8.280 nan 0.000 0.603 1097 T N -0.291 114.253 114.554 -0.016 0.000 2.923 1097 T HA 0.726 5.075 4.350 -0.002 0.000 0.311 1097 T C -0.964 173.638 174.700 -0.163 0.000 1.183 1097 T CA -0.971 61.106 62.100 -0.037 0.000 1.020 1097 T CB 1.170 70.054 68.868 0.027 0.000 1.165 1097 T HN 0.220 nan 8.240 nan 0.000 0.482 1098 F N 0.438 120.388 119.950 -0.001 0.000 2.461 1098 F HA 0.757 5.283 4.527 -0.002 0.000 0.332 1098 F C 1.397 177.216 175.800 0.032 0.000 1.073 1098 F CA -0.369 57.627 58.000 -0.006 0.000 1.017 1098 F CB 1.152 40.113 39.000 -0.065 0.000 1.301 1098 F HN 0.995 nan 8.300 nan 0.000 0.492 1099 G N -0.331 108.656 108.800 0.313 0.000 2.522 1099 G HA2 0.281 4.239 3.960 -0.002 0.000 0.304 1099 G HA3 0.281 4.239 3.960 -0.002 0.000 0.304 1099 G C 0.256 175.338 174.900 0.303 0.000 1.210 1099 G CA -0.475 44.763 45.100 0.230 0.000 0.960 1099 G HN 0.647 nan 8.290 nan 0.000 0.497 1100 Q N -0.397 119.537 119.800 0.223 0.000 2.297 1100 Q HA 0.233 4.571 4.340 -0.002 0.000 0.204 1100 Q C 0.864 177.021 176.000 0.262 0.000 0.962 1100 Q CA 1.200 57.135 55.803 0.220 0.000 0.879 1100 Q CB -0.175 28.647 28.738 0.140 0.000 0.947 1100 Q HN 1.749 nan 8.270 nan 0.000 0.462 1101 G N -0.044 108.863 108.800 0.177 0.000 2.650 1101 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.686 1101 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.686 1101 G C -0.993 173.888 174.900 -0.032 0.000 1.205 1101 G CA -0.284 44.746 45.100 -0.116 0.000 0.781 1101 G HN 0.172 nan 8.290 nan 0.000 0.648 1102 T N 2.100 116.639 114.554 -0.025 0.000 2.812 1102 T HA 0.576 4.924 4.350 -0.002 0.000 0.282 1102 T C 0.185 174.939 174.700 0.091 0.000 0.990 1102 T CA -0.664 61.482 62.100 0.077 0.000 0.960 1102 T CB 1.497 70.452 68.868 0.146 0.000 0.948 1102 T HN 0.592 nan 8.240 nan 0.000 0.438 1103 R N 3.808 124.362 120.500 0.090 0.000 2.196 1103 R HA 0.322 4.661 4.340 -0.002 0.000 0.340 1103 R C -0.811 175.598 176.300 0.182 0.000 1.043 1103 R CA -0.565 55.612 56.100 0.128 0.000 0.883 1103 R CB 0.050 30.412 30.300 0.102 0.000 1.078 1103 R HN 0.626 nan 8.270 nan 0.000 0.462 1104 L N 4.520 125.897 121.223 0.257 0.000 2.283 1104 L HA 0.248 4.586 4.340 -0.002 0.000 0.287 1104 L C 0.486 177.597 176.870 0.402 0.000 1.073 1104 L CA 0.043 55.041 54.840 0.264 0.000 0.822 1104 L CB 0.628 42.816 42.059 0.214 0.000 1.186 1104 L HN 0.578 nan 8.230 nan 0.000 0.436 1105 E N 5.209 125.637 120.200 0.380 0.000 2.232 1105 E HA 0.398 4.747 4.350 -0.002 0.000 0.264 1105 E C -0.849 175.949 176.600 0.330 0.000 0.973 1105 E CA -0.849 55.768 56.400 0.362 0.000 0.849 1105 E CB 1.818 31.706 29.700 0.314 0.000 1.198 1105 E HN 0.522 nan 8.360 nan 0.000 0.407 1106 I N 2.675 123.172 120.570 -0.121 0.000 2.441 1106 I HA 0.142 4.310 4.170 -0.002 0.000 0.287 1106 I C 0.513 176.572 176.117 -0.097 0.000 1.049 1106 I CA -0.177 60.861 61.300 -0.437 0.000 1.381 1106 I CB 0.836 38.321 38.000 -0.858 0.000 1.409 1106 I HN 0.337 nan 8.210 nan 0.000 0.523 1107 K N 7.617 127.998 120.400 -0.032 0.000 2.248 1107 K HA 0.388 4.706 4.320 -0.002 0.000 0.281 1107 K C -0.307 176.144 176.600 -0.249 0.000 1.054 1107 K CA -0.510 55.760 56.287 -0.027 0.000 0.903 1107 K CB 0.786 33.329 32.500 0.072 0.000 1.077 1107 K HN 0.673 nan 8.250 nan 0.000 0.474 1108 R N 0.703 120.857 120.500 -0.577 0.000 3.045 1108 R HA 0.432 4.771 4.340 -0.002 0.000 0.245 1108 R C -0.836 175.253 176.300 -0.351 0.000 1.333 1108 R CA -0.922 54.865 56.100 -0.521 0.000 1.036 1108 R CB 0.399 30.287 30.300 -0.687 0.000 1.340 1108 R HN 0.494 nan 8.270 nan 0.000 0.488 1109 T N -0.782 113.652 114.554 -0.202 0.000 2.910 1109 T HA 0.303 4.652 4.350 -0.002 0.000 0.293 1109 T C 0.610 175.355 174.700 0.074 0.000 1.015 1109 T CA -0.825 61.254 62.100 -0.034 0.000 1.094 1109 T CB 1.241 70.097 68.868 -0.020 0.000 0.968 1109 T HN 0.310 nan 8.240 nan 0.000 0.521 1110 V N 1.856 121.874 119.914 0.173 0.000 2.814 1110 V HA 0.382 4.500 4.120 -0.002 0.000 0.307 1110 V C 0.730 176.958 176.094 0.223 0.000 1.089 1110 V CA 0.474 62.937 62.300 0.272 0.000 1.212 1110 V CB -0.013 31.928 31.823 0.198 0.000 0.912 1110 V HN 1.263 nan 8.190 nan 0.000 0.497 1111 A N 4.696 127.695 122.820 0.298 0.000 2.414 1111 A HA 0.796 5.114 4.320 -0.002 0.000 0.286 1111 A C -0.031 177.677 177.584 0.206 0.000 1.073 1111 A CA -0.078 52.082 52.037 0.206 0.000 0.727 1111 A CB 1.109 20.211 19.000 0.171 0.000 1.215 1111 A HN 1.396 nan 8.150 nan 0.000 0.430 1112 A N 4.236 127.139 122.820 0.138 0.000 2.466 1112 A HA 0.647 4.966 4.320 -0.002 0.000 0.238 1112 A C -2.121 175.456 177.584 -0.012 0.000 1.074 1112 A CA -0.824 51.252 52.037 0.065 0.000 0.774 1112 A CB -0.325 18.707 19.000 0.055 0.000 1.015 1112 A HN 0.601 nan 8.150 nan 0.000 0.498 1113 P HA 0.278 nan 4.420 nan 0.000 0.281 1113 P C -0.799 176.440 177.300 -0.102 0.000 1.249 1113 P CA -0.379 62.655 63.100 -0.110 0.000 0.810 1113 P CB 1.297 32.745 31.700 -0.420 0.000 1.008 1114 S N 0.825 116.499 115.700 -0.043 0.000 2.420 1114 S HA 0.325 4.794 4.470 -0.002 0.000 0.313 1114 S C 0.144 174.536 174.600 -0.347 0.000 1.079 1114 S CA -0.572 57.517 58.200 -0.184 0.000 1.104 1114 S CB 0.315 63.528 63.200 0.022 0.000 0.969 1114 S HN 0.184 nan 8.310 nan 0.000 0.471 1115 V N 4.877 124.467 119.914 -0.540 0.000 2.427 1115 V HA 0.604 4.722 4.120 -0.002 0.000 0.286 1115 V C -0.670 174.996 176.094 -0.713 0.000 1.034 1115 V CA -0.460 61.576 62.300 -0.440 0.000 0.893 1115 V CB 0.396 32.038 31.823 -0.302 0.000 0.982 1115 V HN 0.743 nan 8.190 nan 0.000 0.452 1116 F N 3.936 123.817 119.950 -0.115 0.000 2.599 1116 F HA 0.687 5.213 4.527 -0.002 0.000 0.311 1116 F C -0.276 175.324 175.800 -0.332 0.000 1.076 1116 F CA -0.693 57.159 58.000 -0.247 0.000 0.937 1116 F CB 2.019 40.842 39.000 -0.296 0.000 1.282 1116 F HN 0.330 nan 8.300 nan 0.000 0.460 1117 I N 1.652 122.063 120.570 -0.266 0.000 2.646 1117 I HA 0.626 4.795 4.170 -0.002 0.000 0.299 1117 I C -1.827 174.018 176.117 -0.454 0.000 1.036 1117 I CA -0.746 60.456 61.300 -0.165 0.000 1.074 1117 I CB 1.694 39.743 38.000 0.082 0.000 1.258 1117 I HN 0.471 nan 8.210 nan 0.000 0.430 1118 F N 7.254 127.298 119.950 0.158 0.000 2.536 1118 F HA 0.549 5.075 4.527 -0.002 0.000 0.322 1118 F C -2.320 173.443 175.800 -0.061 0.000 1.144 1118 F CA -1.963 56.044 58.000 0.012 0.000 0.924 1118 F CB 1.717 40.729 39.000 0.021 0.000 1.181 1118 F HN 0.213 nan 8.300 nan 0.000 0.438 1119 P HA 0.273 nan 4.420 nan 0.000 0.284 1119 P C -2.685 174.524 177.300 -0.152 0.000 1.258 1119 P CA -1.805 61.073 63.100 -0.371 0.000 0.824 1119 P CB 0.851 31.905 31.700 -1.077 0.000 1.038 1120 P HA -0.020 nan 4.420 nan 0.000 0.266 1120 P C 0.190 177.418 177.300 -0.120 0.000 1.195 1120 P CA 0.334 63.318 63.100 -0.194 0.000 0.768 1120 P CB 0.228 31.698 31.700 -0.384 0.000 0.838 1121 S N 0.983 116.629 115.700 -0.091 0.000 2.580 1121 S HA 0.090 4.559 4.470 -0.002 0.000 0.274 1121 S C 0.914 175.489 174.600 -0.041 0.000 1.329 1121 S CA -0.536 57.630 58.200 -0.056 0.000 1.036 1121 S CB 0.574 63.742 63.200 -0.053 0.000 0.919 1121 S HN 0.377 nan 8.310 nan 0.000 0.515 1122 D N 1.779 122.170 120.400 -0.015 0.000 2.221 1122 D HA -0.098 4.541 4.640 -0.002 0.000 0.204 1122 D C 1.548 177.844 176.300 -0.007 0.000 0.982 1122 D CA 1.361 55.363 54.000 0.003 0.000 0.857 1122 D CB -0.080 40.728 40.800 0.014 0.000 0.934 1122 D HN 0.731 nan 8.370 nan 0.000 0.475 1123 E N 0.838 121.028 120.200 -0.018 0.000 2.017 1123 E HA -0.193 4.156 4.350 -0.002 0.000 0.193 1123 E C 2.035 178.619 176.600 -0.027 0.000 0.997 1123 E CA 0.910 57.298 56.400 -0.020 0.000 0.804 1123 E CB -0.337 29.348 29.700 -0.026 0.000 0.757 1123 E HN 0.310 nan 8.360 nan 0.000 0.448 1124 Q N 0.173 119.948 119.800 -0.042 0.000 2.124 1124 Q HA -0.184 4.154 4.340 -0.002 0.000 0.202 1124 Q C 1.990 177.960 176.000 -0.050 0.000 0.977 1124 Q CA 0.943 56.714 55.803 -0.053 0.000 0.850 1124 Q CB -0.077 28.616 28.738 -0.076 0.000 0.901 1124 Q HN 0.196 nan 8.270 nan 0.000 0.429 1125 L N 1.443 122.637 121.223 -0.048 0.000 2.042 1125 L HA -0.200 4.138 4.340 -0.002 0.000 0.210 1125 L C 2.129 178.999 176.870 0.001 0.000 1.076 1125 L CA 1.840 56.665 54.840 -0.025 0.000 0.749 1125 L CB -0.672 41.393 42.059 0.011 0.000 0.893 1125 L HN 0.184 nan 8.230 nan 0.000 0.432 1126 K N -0.977 119.423 120.400 0.000 0.000 2.001 1126 K HA -0.203 4.115 4.320 -0.002 0.000 0.214 1126 K C 2.031 178.632 176.600 0.000 0.000 1.050 1126 K CA 1.950 58.239 56.287 0.005 0.000 0.934 1126 K CB -0.387 32.113 32.500 0.000 0.000 0.718 1126 K HN 0.273 nan 8.250 nan 0.000 0.443 1127 S N -0.773 114.921 115.700 -0.010 0.000 2.400 1127 S HA -0.203 4.266 4.470 -0.002 0.000 0.234 1127 S C 1.643 176.238 174.600 -0.008 0.000 1.049 1127 S CA 1.542 59.735 58.200 -0.012 0.000 1.039 1127 S CB -0.328 62.859 63.200 -0.022 0.000 0.856 1127 S HN 0.702 nan 8.310 nan 0.000 0.465 1128 G N 0.018 108.814 108.800 -0.006 0.000 2.428 1128 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.199 1128 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.199 1128 G C 0.269 175.166 174.900 -0.005 0.000 1.005 1128 G CA 0.013 45.115 45.100 0.003 0.000 0.671 1128 G HN 0.844 nan 8.290 nan 0.000 0.485 1129 T N -0.661 113.876 114.554 -0.029 0.000 2.875 1129 T HA 0.801 5.150 4.350 -0.002 0.000 0.284 1129 T C -0.046 174.592 174.700 -0.103 0.000 0.995 1129 T CA 0.416 62.485 62.100 -0.052 0.000 1.060 1129 T CB 2.275 71.112 68.868 -0.053 0.000 0.967 1129 T HN 1.684 nan 8.240 nan 0.000 0.476 1130 A N 2.258 124.984 122.820 -0.156 0.000 2.311 1130 A HA 0.673 4.991 4.320 -0.002 0.000 0.306 1130 A C -0.053 177.344 177.584 -0.312 0.000 1.189 1130 A CA -0.831 51.006 52.037 -0.333 0.000 0.791 1130 A CB 1.007 19.672 19.000 -0.559 0.000 1.172 1130 A HN 0.777 nan 8.150 nan 0.000 0.481 1131 S N 1.306 116.837 115.700 -0.280 0.000 2.498 1131 S HA 0.558 5.027 4.470 -0.002 0.000 0.317 1131 S C -0.286 174.194 174.600 -0.199 0.000 1.090 1131 S CA -0.497 57.577 58.200 -0.212 0.000 1.089 1131 S CB 1.363 64.484 63.200 -0.132 0.000 0.997 1131 S HN 0.597 nan 8.310 nan 0.000 0.470 1132 V N 3.570 123.356 119.914 -0.213 0.000 2.483 1132 V HA 0.591 4.710 4.120 -0.002 0.000 0.295 1132 V C -0.254 175.907 176.094 0.112 0.000 1.035 1132 V CA -0.685 61.578 62.300 -0.062 0.000 0.896 1132 V CB 1.587 33.312 31.823 -0.163 0.000 0.986 1132 V HN 0.635 nan 8.190 nan 0.000 0.447 1133 V N 3.425 123.556 119.914 0.361 0.000 2.540 1133 V HA 0.438 4.557 4.120 -0.002 0.000 0.302 1133 V C -0.318 176.148 176.094 0.620 0.000 1.035 1133 V CA -0.468 62.109 62.300 0.461 0.000 0.873 1133 V CB 1.905 33.910 31.823 0.303 0.000 0.992 1133 V HN 1.053 nan 8.190 nan 0.000 0.428 1134 c N 6.364 125.294 118.600 0.550 0.000 2.411 1134 c HA 0.780 5.349 4.570 -0.002 0.000 0.330 1134 c C -0.535 173.724 174.090 0.280 0.000 1.224 1134 c CA -0.525 55.971 56.329 0.279 0.000 1.770 1134 c CB 0.617 43.089 42.510 -0.062 0.000 2.297 1134 c HN 0.937 nan 8.230 nan 0.000 0.507 1135 L N 5.792 127.178 121.223 0.272 0.000 2.376 1135 L HA 0.619 4.957 4.340 -0.002 0.000 0.275 1135 L C -1.631 175.381 176.870 0.236 0.000 0.987 1135 L CA -0.614 54.418 54.840 0.320 0.000 0.828 1135 L CB 1.468 43.832 42.059 0.509 0.000 1.249 1135 L HN 0.578 nan 8.230 nan 0.000 0.409 1136 L N 4.856 126.176 121.223 0.162 0.000 2.283 1136 L HA 0.413 4.751 4.340 -0.002 0.000 0.281 1136 L C -0.104 176.954 176.870 0.313 0.000 1.033 1136 L CA -0.061 54.805 54.840 0.044 0.000 0.848 1136 L CB 0.805 42.671 42.059 -0.321 0.000 1.226 1136 L HN 0.501 nan 8.230 nan 0.000 0.429 1137 N N 2.258 121.155 118.700 0.328 0.000 2.455 1137 N HA 0.235 4.974 4.740 -0.002 0.000 0.280 1137 N C -0.474 175.239 175.510 0.340 0.000 1.055 1137 N CA -0.270 52.995 53.050 0.359 0.000 0.961 1137 N CB 0.440 39.176 38.487 0.416 0.000 1.121 1137 N HN 0.428 nan 8.380 nan 0.000 0.476 1138 N N 1.502 120.350 118.700 0.246 0.000 2.650 1138 N HA -0.233 4.505 4.740 -0.002 0.000 0.300 1138 N C -1.466 174.147 175.510 0.171 0.000 1.197 1138 N CA 1.014 54.131 53.050 0.112 0.000 0.746 1138 N CB -1.197 37.336 38.487 0.077 0.000 0.976 1138 N HN 0.434 nan 8.380 nan 0.000 0.558 1139 F N -0.687 119.302 119.950 0.065 0.000 2.603 1139 F HA 0.853 5.379 4.527 -0.002 0.000 0.317 1139 F C -0.689 175.240 175.800 0.215 0.000 1.066 1139 F CA -1.523 56.482 58.000 0.009 0.000 0.941 1139 F CB 1.495 40.334 39.000 -0.268 0.000 1.291 1139 F HN 0.131 nan 8.300 nan 0.000 0.472 1140 Y N 1.262 121.708 120.300 0.245 0.000 2.521 1140 Y HA 0.570 5.119 4.550 -0.002 0.000 0.332 1140 Y C -3.035 173.118 175.900 0.422 0.000 1.121 1140 Y CA -2.365 55.909 58.100 0.291 0.000 1.037 1140 Y CB 2.513 41.053 38.460 0.133 0.000 1.330 1140 Y HN 0.431 nan 8.280 nan 0.000 0.452 1141 P HA 0.169 nan 4.420 nan 0.000 0.274 1141 P C 0.237 177.418 177.300 -0.198 0.000 1.264 1141 P CA 0.155 62.791 63.100 -0.773 0.000 0.795 1141 P CB 0.669 32.133 31.700 -0.394 0.000 1.064 1142 R N -0.085 120.178 120.500 -0.395 0.000 2.093 1142 R HA -0.050 4.288 4.340 -0.002 0.000 0.224 1142 R C 0.054 176.365 176.300 0.018 0.000 1.101 1142 R CA 0.919 56.767 56.100 -0.421 0.000 0.979 1142 R CB -0.267 29.402 30.300 -1.051 0.000 0.877 1142 R HN 0.442 nan 8.270 nan 0.000 0.441 1143 E N 0.345 120.523 120.200 -0.036 0.000 2.452 1143 E HA 0.195 4.544 4.350 -0.002 0.000 0.261 1143 E C -1.013 175.660 176.600 0.122 0.000 0.987 1143 E CA 0.861 57.267 56.400 0.009 0.000 0.926 1143 E CB 1.254 30.919 29.700 -0.058 0.000 0.934 1143 E HN 0.421 nan 8.360 nan 0.000 0.452 1144 A N 3.067 125.936 122.820 0.082 0.000 2.594 1144 A HA 0.527 4.845 4.320 -0.002 0.000 0.296 1144 A C -1.228 176.344 177.584 -0.020 0.000 1.061 1144 A CA -0.862 51.204 52.037 0.048 0.000 0.689 1144 A CB 1.382 20.337 19.000 -0.076 0.000 1.280 1144 A HN 0.424 nan 8.150 nan 0.000 0.406 1145 K N 1.393 121.767 120.400 -0.044 0.000 2.244 1145 K HA 0.722 5.041 4.320 -0.002 0.000 0.260 1145 K C -1.602 174.951 176.600 -0.078 0.000 0.951 1145 K CA -0.444 55.815 56.287 -0.046 0.000 0.826 1145 K CB 1.673 34.149 32.500 -0.040 0.000 1.108 1145 K HN 0.528 nan 8.250 nan 0.000 0.433 1146 V N 4.202 124.076 119.914 -0.066 0.000 2.525 1146 V HA 0.330 4.449 4.120 -0.002 0.000 0.299 1146 V C -0.951 175.093 176.094 -0.083 0.000 1.034 1146 V CA -0.847 61.383 62.300 -0.116 0.000 0.863 1146 V CB 1.641 33.398 31.823 -0.109 0.000 0.999 1146 V HN 0.821 nan 8.190 nan 0.000 0.423 1147 Q N 2.733 122.451 119.800 -0.138 0.000 2.356 1147 Q HA 0.503 4.842 4.340 -0.002 0.000 0.270 1147 Q C -1.697 174.239 176.000 -0.108 0.000 1.058 1147 Q CA -0.491 55.282 55.803 -0.049 0.000 0.802 1147 Q CB 2.973 31.695 28.738 -0.028 0.000 1.303 1147 Q HN 0.723 nan 8.270 nan 0.000 0.444 1148 W N 1.893 123.197 121.300 0.007 0.000 2.469 1148 W HA 0.440 5.099 4.660 -0.002 0.000 0.320 1148 W C -0.276 176.234 176.519 -0.014 0.000 1.086 1148 W CA -0.425 56.929 57.345 0.014 0.000 1.211 1148 W CB 1.351 30.834 29.460 0.039 0.000 1.298 1148 W HN 0.233 nan 8.180 nan 0.000 0.525 1149 K N 2.738 123.272 120.400 0.224 0.000 2.559 1149 K HA 0.396 4.715 4.320 -0.002 0.000 0.249 1149 K C -1.161 175.444 176.600 0.007 0.000 0.958 1149 K CA -0.775 55.556 56.287 0.073 0.000 0.901 1149 K CB 1.837 34.340 32.500 0.005 0.000 1.124 1149 K HN 0.144 nan 8.250 nan 0.000 0.437 1150 V N 4.258 124.114 119.914 -0.097 0.000 2.258 1150 V HA 0.059 4.178 4.120 -0.002 0.000 0.258 1150 V C 0.008 175.888 176.094 -0.358 0.000 1.121 1150 V CA -0.173 61.906 62.300 -0.368 0.000 0.942 1150 V CB -0.089 31.436 31.823 -0.496 0.000 1.170 1150 V HN 0.904 nan 8.190 nan 0.000 0.487 1151 D N 3.928 124.153 120.400 -0.292 0.000 2.947 1151 D HA -0.188 4.450 4.640 -0.002 0.000 0.224 1151 D C 0.998 177.237 176.300 -0.101 0.000 1.132 1151 D CA 0.968 54.865 54.000 -0.171 0.000 0.801 1151 D CB -0.988 39.750 40.800 -0.103 0.000 1.097 1151 D HN 0.826 nan 8.370 nan 0.000 0.431 1152 N N -2.621 116.024 118.700 -0.093 0.000 2.921 1152 N HA -0.215 4.524 4.740 -0.002 0.000 0.205 1152 N C 0.491 175.975 175.510 -0.042 0.000 0.945 1152 N CA 1.328 54.345 53.050 -0.054 0.000 1.048 1152 N CB -1.330 37.131 38.487 -0.043 0.000 0.981 1152 N HN 0.519 nan 8.380 nan 0.000 0.590 1153 A N 2.485 125.270 122.820 -0.058 0.000 2.505 1153 A HA 0.211 4.529 4.320 -0.002 0.000 0.271 1153 A C 0.825 178.395 177.584 -0.024 0.000 1.112 1153 A CA 0.086 52.098 52.037 -0.042 0.000 0.781 1153 A CB 0.018 18.980 19.000 -0.062 0.000 1.059 1153 A HN 0.309 nan 8.150 nan 0.000 0.508 1154 L N 3.673 124.895 121.223 -0.002 0.000 2.615 1154 L HA 0.015 4.353 4.340 -0.002 0.000 0.271 1154 L C 0.105 176.996 176.870 0.034 0.000 1.183 1154 L CA 0.878 55.731 54.840 0.022 0.000 0.933 1154 L CB -0.093 41.977 42.059 0.018 0.000 1.199 1154 L HN 0.680 nan 8.230 nan 0.000 0.487 1155 Q N 3.684 123.528 119.800 0.074 0.000 2.299 1155 Q HA 0.431 4.770 4.340 -0.002 0.000 0.246 1155 Q C -0.168 175.879 176.000 0.077 0.000 0.935 1155 Q CA -0.161 55.685 55.803 0.072 0.000 0.887 1155 Q CB 1.582 30.393 28.738 0.121 0.000 1.223 1155 Q HN 0.727 nan 8.270 nan 0.000 0.439 1156 S N -1.728 114.000 115.700 0.047 0.000 2.543 1156 S HA 0.598 5.067 4.470 -0.002 0.000 0.273 1156 S C 0.326 174.943 174.600 0.028 0.000 1.152 1156 S CA -0.191 58.036 58.200 0.045 0.000 0.910 1156 S CB 1.544 64.766 63.200 0.036 0.000 1.105 1156 S HN 0.955 nan 8.310 nan 0.000 0.465 1157 G N 2.208 111.025 108.800 0.030 0.000 2.148 1157 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.254 1157 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.254 1157 G C 0.050 174.952 174.900 0.004 0.000 0.981 1157 G CA 0.344 45.454 45.100 0.018 0.000 0.670 1157 G HN 1.659 nan 8.290 nan 0.000 0.528 1158 N N -0.668 118.027 118.700 -0.009 0.000 2.547 1158 N HA 0.361 5.100 4.740 -0.002 0.000 0.285 1158 N C -0.263 175.195 175.510 -0.087 0.000 1.600 1158 N CA 0.486 53.510 53.050 -0.044 0.000 0.872 1158 N CB 0.225 38.680 38.487 -0.053 0.000 1.412 1158 N HN 1.020 nan 8.380 nan 0.000 0.489 1159 S N -0.668 115.010 115.700 -0.036 0.000 2.572 1159 S HA 0.488 4.956 4.470 -0.002 0.000 0.274 1159 S C -1.149 173.480 174.600 0.048 0.000 1.150 1159 S CA -0.722 57.465 58.200 -0.023 0.000 0.944 1159 S CB 2.295 65.523 63.200 0.046 0.000 1.071 1159 S HN 0.150 nan 8.310 nan 0.000 0.479 1160 Q N 1.614 121.447 119.800 0.055 0.000 2.345 1160 Q HA 0.555 4.893 4.340 -0.002 0.000 0.268 1160 Q C -0.845 175.217 176.000 0.103 0.000 1.054 1160 Q CA -0.810 55.033 55.803 0.066 0.000 0.835 1160 Q CB 2.360 31.123 28.738 0.040 0.000 1.339 1160 Q HN 0.748 nan 8.270 nan 0.000 0.447 1161 E N 0.634 120.892 120.200 0.097 0.000 2.277 1161 E HA 0.563 4.912 4.350 -0.002 0.000 0.266 1161 E C -1.206 175.449 176.600 0.092 0.000 0.901 1161 E CA -0.606 55.861 56.400 0.111 0.000 0.782 1161 E CB 2.423 32.188 29.700 0.109 0.000 1.228 1161 E HN 0.342 nan 8.360 nan 0.000 0.424 1162 S N 0.893 116.655 115.700 0.103 0.000 2.541 1162 S HA 0.517 4.985 4.470 -0.002 0.000 0.280 1162 S C -1.438 173.232 174.600 0.116 0.000 1.112 1162 S CA -0.611 57.645 58.200 0.093 0.000 0.925 1162 S CB 1.340 64.589 63.200 0.082 0.000 1.067 1162 S HN 0.236 nan 8.310 nan 0.000 0.479 1163 V N 4.180 124.158 119.914 0.108 0.000 2.483 1163 V HA 0.474 4.592 4.120 -0.002 0.000 0.297 1163 V C 0.739 176.911 176.094 0.129 0.000 1.027 1163 V CA -0.777 61.602 62.300 0.133 0.000 0.855 1163 V CB 1.332 33.212 31.823 0.095 0.000 0.995 1163 V HN 1.047 nan 8.190 nan 0.000 0.424 1164 T N 1.740 116.382 114.554 0.146 0.000 2.680 1164 T HA 0.270 4.618 4.350 -0.002 0.000 0.314 1164 T C 0.146 174.945 174.700 0.165 0.000 1.045 1164 T CA -0.490 61.683 62.100 0.122 0.000 1.025 1164 T CB 0.754 69.677 68.868 0.091 0.000 1.000 1164 T HN 0.603 nan 8.240 nan 0.000 0.535 1165 E N 0.344 120.611 120.200 0.112 0.000 2.345 1165 E HA 0.115 4.463 4.350 -0.002 0.000 0.259 1165 E C 0.136 176.756 176.600 0.032 0.000 1.117 1165 E CA -0.440 56.032 56.400 0.119 0.000 0.913 1165 E CB 0.575 30.314 29.700 0.065 0.000 1.057 1165 E HN 0.701 nan 8.360 nan 0.000 0.432 1166 Q N 1.340 121.110 119.800 -0.048 0.000 2.274 1166 Q HA -0.054 4.284 4.340 -0.002 0.000 0.280 1166 Q C -0.702 175.128 176.000 -0.284 0.000 1.047 1166 Q CA 0.086 55.605 55.803 -0.474 0.000 0.907 1166 Q CB 0.433 28.916 28.738 -0.425 0.000 1.171 1166 Q HN 0.297 nan 8.270 nan 0.000 0.381 1167 D N 1.148 121.357 120.400 -0.318 0.000 2.458 1167 D HA -0.052 4.587 4.640 -0.002 0.000 0.243 1167 D C 0.727 176.924 176.300 -0.170 0.000 1.146 1167 D CA 0.409 54.297 54.000 -0.187 0.000 0.877 1167 D CB 0.834 41.534 40.800 -0.166 0.000 1.176 1167 D HN 0.556 nan 8.370 nan 0.000 0.461 1168 S N 2.829 118.462 115.700 -0.112 0.000 2.607 1168 S HA 0.006 4.474 4.470 -0.002 0.000 0.224 1168 S C 1.200 175.747 174.600 -0.089 0.000 0.969 1168 S CA 0.374 58.517 58.200 -0.095 0.000 0.927 1168 S CB 0.125 63.295 63.200 -0.051 0.000 0.772 1168 S HN 0.454 nan 8.310 nan 0.000 0.533 1169 K N 0.867 121.213 120.400 -0.091 0.000 2.286 1169 K HA 0.090 4.409 4.320 -0.002 0.000 0.203 1169 K C 0.739 177.285 176.600 -0.090 0.000 1.078 1169 K CA 1.123 57.365 56.287 -0.075 0.000 0.957 1169 K CB 0.131 32.599 32.500 -0.053 0.000 1.018 1169 K HN 0.537 nan 8.250 nan 0.000 0.484 1170 D N -1.284 119.052 120.400 -0.107 0.000 2.433 1170 D HA 0.100 4.739 4.640 -0.002 0.000 0.211 1170 D C -0.079 176.119 176.300 -0.171 0.000 1.114 1170 D CA -0.101 53.831 54.000 -0.113 0.000 0.837 1170 D CB 0.845 41.598 40.800 -0.078 0.000 0.984 1170 D HN -0.159 nan 8.370 nan 0.000 0.505 1171 S N -0.794 114.776 115.700 -0.216 0.000 3.476 1171 S HA -0.201 4.267 4.470 -0.002 0.000 0.309 1171 S C 0.635 175.039 174.600 -0.325 0.000 1.222 1171 S CA 1.135 59.154 58.200 -0.301 0.000 0.922 1171 S CB -2.304 60.695 63.200 -0.335 0.000 1.023 1171 S HN 0.850 nan 8.310 nan 0.000 0.591 1172 T N -1.754 112.628 114.554 -0.287 0.000 2.892 1172 T HA 0.791 5.140 4.350 -0.002 0.000 0.280 1172 T C -0.239 174.130 174.700 -0.552 0.000 1.004 1172 T CA -0.589 61.354 62.100 -0.262 0.000 0.950 1172 T CB 0.989 69.787 68.868 -0.116 0.000 1.309 1172 T HN 0.154 nan 8.240 nan 0.000 0.592 1173 Y N -1.229 118.819 120.300 -0.420 0.000 2.633 1173 Y HA 0.695 5.244 4.550 -0.002 0.000 0.339 1173 Y C 0.202 175.715 175.900 -0.646 0.000 1.045 1173 Y CA -0.968 56.797 58.100 -0.559 0.000 1.098 1173 Y CB 2.602 40.607 38.460 -0.759 0.000 1.296 1173 Y HN 0.744 nan 8.280 nan 0.000 0.494 1174 S N 1.477 117.151 115.700 -0.044 0.000 2.548 1174 S HA 0.682 5.151 4.470 -0.002 0.000 0.276 1174 S C -1.770 173.070 174.600 0.400 0.000 1.129 1174 S CA -0.688 57.684 58.200 0.286 0.000 0.931 1174 S CB 1.533 64.846 63.200 0.188 0.000 1.068 1174 S HN 0.574 nan 8.310 nan 0.000 0.480 1175 L N 2.613 124.160 121.223 0.540 0.000 2.371 1175 L HA 0.909 5.248 4.340 -0.002 0.000 0.262 1175 L C -1.116 175.890 176.870 0.227 0.000 1.006 1175 L CA -0.345 54.696 54.840 0.336 0.000 0.818 1175 L CB 2.075 44.336 42.059 0.337 0.000 1.354 1175 L HN 0.768 nan 8.230 nan 0.000 0.415 1176 S N 1.186 116.996 115.700 0.183 0.000 2.614 1176 S HA 0.528 4.996 4.470 -0.002 0.000 0.288 1176 S C -0.951 173.763 174.600 0.190 0.000 1.137 1176 S CA -0.598 57.713 58.200 0.185 0.000 0.992 1176 S CB 1.675 64.976 63.200 0.168 0.000 1.026 1176 S HN 0.625 nan 8.310 nan 0.000 0.486 1177 S N 2.258 118.105 115.700 0.244 0.000 2.433 1177 S HA 0.650 5.119 4.470 -0.002 0.000 0.310 1177 S C -0.698 174.194 174.600 0.487 0.000 1.097 1177 S CA -0.335 58.074 58.200 0.349 0.000 1.103 1177 S CB 0.550 63.967 63.200 0.363 0.000 0.992 1177 S HN 0.785 nan 8.310 nan 0.000 0.469 1178 T N 5.773 120.504 114.554 0.295 0.000 2.772 1178 T HA 0.384 4.733 4.350 -0.002 0.000 0.288 1178 T C -0.675 173.969 174.700 -0.094 0.000 0.994 1178 T CA -0.407 61.776 62.100 0.140 0.000 0.951 1178 T CB 0.885 69.794 68.868 0.068 0.000 0.933 1178 T HN 0.551 nan 8.240 nan 0.000 0.447 1179 L N 4.367 125.330 121.223 -0.434 0.000 2.260 1179 L HA 0.518 4.857 4.340 -0.002 0.000 0.289 1179 L C -0.108 176.533 176.870 -0.381 0.000 1.057 1179 L CA 0.300 54.730 54.840 -0.683 0.000 0.811 1179 L CB 0.710 41.897 42.059 -1.455 0.000 1.184 1179 L HN 0.543 nan 8.230 nan 0.000 0.429 1180 T N 6.505 120.914 114.554 -0.240 0.000 2.794 1180 T HA 0.719 5.068 4.350 -0.002 0.000 0.280 1180 T C -0.305 174.320 174.700 -0.125 0.000 0.987 1180 T CA -0.346 61.657 62.100 -0.162 0.000 0.993 1180 T CB 0.951 69.757 68.868 -0.103 0.000 0.939 1180 T HN 0.483 nan 8.240 nan 0.000 0.449 1181 L N 1.123 122.283 121.223 -0.104 0.000 2.510 1181 L HA 0.637 4.976 4.340 -0.002 0.000 0.252 1181 L C 0.478 177.340 176.870 -0.013 0.000 1.091 1181 L CA -1.295 53.527 54.840 -0.031 0.000 0.888 1181 L CB 1.947 44.025 42.059 0.031 0.000 1.507 1181 L HN 0.698 nan 8.230 nan 0.000 0.407 1182 S N -0.767 114.955 115.700 0.037 0.000 2.671 1182 S HA 0.257 4.726 4.470 -0.002 0.000 0.272 1182 S C 0.647 175.296 174.600 0.080 0.000 1.174 1182 S CA -0.243 57.982 58.200 0.041 0.000 1.004 1182 S CB 1.460 64.689 63.200 0.049 0.000 1.077 1182 S HN 0.726 nan 8.310 nan 0.000 0.553 1183 K N -0.141 120.306 120.400 0.078 0.000 2.044 1183 K HA 0.098 4.417 4.320 -0.002 0.000 0.204 1183 K C 2.314 179.006 176.600 0.154 0.000 1.049 1183 K CA 0.931 57.292 56.287 0.123 0.000 0.945 1183 K CB -0.901 31.647 32.500 0.081 0.000 0.724 1183 K HN 0.693 nan 8.250 nan 0.000 0.440 1184 A N 1.908 124.789 122.820 0.101 0.000 1.851 1184 A HA -0.229 4.089 4.320 -0.002 0.000 0.216 1184 A C 1.691 179.342 177.584 0.112 0.000 1.195 1184 A CA 2.204 54.290 52.037 0.081 0.000 0.622 1184 A CB -0.941 18.090 19.000 0.052 0.000 0.831 1184 A HN 0.413 nan 8.150 nan 0.000 0.444 1185 D N -1.605 118.878 120.400 0.139 0.000 2.133 1185 D HA -0.214 4.424 4.640 -0.002 0.000 0.192 1185 D C 1.634 178.144 176.300 0.351 0.000 1.001 1185 D CA 1.945 56.070 54.000 0.208 0.000 0.844 1185 D CB -0.519 40.388 40.800 0.179 0.000 0.944 1185 D HN 0.638 nan 8.370 nan 0.000 0.447 1186 Y N 1.250 121.661 120.300 0.185 0.000 2.509 1186 Y HA -0.025 4.524 4.550 -0.002 0.000 0.293 1186 Y C 1.568 177.626 175.900 0.263 0.000 1.133 1186 Y CA 1.010 59.253 58.100 0.237 0.000 1.283 1186 Y CB 0.162 38.647 38.460 0.043 0.000 1.001 1186 Y HN 0.011 nan 8.280 nan 0.000 0.555 1187 E N -0.394 119.859 120.200 0.087 0.000 2.415 1187 E HA -0.031 4.318 4.350 -0.002 0.000 0.197 1187 E C 1.440 178.001 176.600 -0.064 0.000 1.007 1187 E CA 0.048 56.428 56.400 -0.035 0.000 0.890 1187 E CB 0.144 29.857 29.700 0.022 0.000 0.891 1187 E HN 0.244 nan 8.360 nan 0.000 0.496 1188 K N 0.834 121.181 120.400 -0.089 0.000 2.505 1188 K HA 0.000 4.319 4.320 -0.002 0.000 0.192 1188 K C -0.146 176.107 176.600 -0.579 0.000 1.025 1188 K CA 0.317 56.431 56.287 -0.290 0.000 1.086 1188 K CB 0.247 32.552 32.500 -0.324 0.000 0.840 1188 K HN 0.076 nan 8.250 nan 0.000 0.514 1189 H N -1.135 117.898 119.070 -0.062 0.000 2.907 1189 H HA 0.172 4.727 4.556 -0.002 0.000 0.361 1189 H C -0.108 175.117 175.328 -0.172 0.000 1.194 1189 H CA -0.634 55.322 56.048 -0.153 0.000 1.152 1189 H CB 2.088 31.697 29.762 -0.256 0.000 1.867 1189 H HN -0.129 nan 8.280 nan 0.000 0.561 1190 K N 0.287 120.621 120.400 -0.110 0.000 2.412 1190 K HA 0.191 4.509 4.320 -0.002 0.000 0.201 1190 K C -0.333 176.169 176.600 -0.163 0.000 1.275 1190 K CA 0.254 56.486 56.287 -0.091 0.000 0.910 1190 K CB 1.194 33.657 32.500 -0.062 0.000 1.346 1190 K HN 0.154 nan 8.250 nan 0.000 0.490 1191 V N 2.316 122.050 119.914 -0.301 0.000 2.398 1191 V HA 0.408 4.527 4.120 -0.002 0.000 0.286 1191 V C -1.783 173.975 176.094 -0.561 0.000 1.026 1191 V CA -0.672 61.438 62.300 -0.318 0.000 0.868 1191 V CB 0.925 32.641 31.823 -0.178 0.000 0.982 1191 V HN 0.179 nan 8.190 nan 0.000 0.443 1192 Y N 5.196 125.245 120.300 -0.418 0.000 2.328 1192 Y HA 0.786 5.335 4.550 -0.002 0.000 0.336 1192 Y C 0.409 176.237 175.900 -0.121 0.000 0.960 1192 Y CA -0.232 57.711 58.100 -0.261 0.000 1.134 1192 Y CB 1.999 40.226 38.460 -0.389 0.000 1.166 1192 Y HN 0.815 nan 8.280 nan 0.000 0.464 1193 A N 1.886 124.785 122.820 0.133 0.000 2.413 1193 A HA 0.694 5.013 4.320 -0.002 0.000 0.307 1193 A C -1.424 176.127 177.584 -0.055 0.000 1.087 1193 A CA -0.725 51.339 52.037 0.045 0.000 0.750 1193 A CB 1.204 20.188 19.000 -0.026 0.000 1.296 1193 A HN 0.838 nan 8.150 nan 0.000 0.423 1194 c N 1.719 120.161 118.600 -0.264 0.000 2.293 1194 c HA 0.719 5.287 4.570 -0.002 0.000 0.323 1194 c C -0.254 173.622 174.090 -0.356 0.000 1.240 1194 c CA -0.313 55.651 56.329 -0.609 0.000 1.497 1194 c CB -0.250 41.827 42.510 -0.721 0.000 2.171 1194 c HN 0.929 nan 8.230 nan 0.000 0.465 1195 E N 4.097 124.106 120.200 -0.317 0.000 2.109 1195 E HA 0.632 4.980 4.350 -0.002 0.000 0.278 1195 E C -1.192 175.289 176.600 -0.199 0.000 0.954 1195 E CA -0.227 56.055 56.400 -0.197 0.000 0.779 1195 E CB 1.133 30.755 29.700 -0.131 0.000 1.093 1195 E HN 0.565 nan 8.360 nan 0.000 0.401 1196 V N 4.527 124.336 119.914 -0.174 0.000 2.487 1196 V HA 0.531 4.650 4.120 -0.002 0.000 0.298 1196 V C -0.327 175.701 176.094 -0.109 0.000 1.028 1196 V CA -0.637 61.566 62.300 -0.161 0.000 0.860 1196 V CB 1.870 33.572 31.823 -0.201 0.000 0.991 1196 V HN 0.866 nan 8.190 nan 0.000 0.427 1197 T N 0.961 115.467 114.554 -0.080 0.000 2.824 1197 T HA 0.690 5.039 4.350 -0.002 0.000 0.282 1197 T C -0.912 173.792 174.700 0.006 0.000 0.993 1197 T CA -0.584 61.491 62.100 -0.042 0.000 0.967 1197 T CB 1.593 70.433 68.868 -0.046 0.000 0.960 1197 T HN 0.833 nan 8.240 nan 0.000 0.441 1198 H N 2.082 121.098 119.070 -0.091 0.000 3.038 1198 H HA 0.251 4.806 4.556 -0.002 0.000 0.362 1198 H C 0.752 176.062 175.328 -0.030 0.000 1.167 1198 H CA -0.393 55.610 56.048 -0.075 0.000 1.197 1198 H CB 2.519 32.209 29.762 -0.119 0.000 1.840 1198 H HN 0.858 nan 8.280 nan 0.000 0.540 1199 Q N 2.766 122.216 119.800 -0.584 0.000 2.224 1199 Q HA -0.156 4.183 4.340 -0.002 0.000 0.213 1199 Q C 1.272 177.258 176.000 -0.023 0.000 0.998 1199 Q CA 2.530 58.157 55.803 -0.293 0.000 0.895 1199 Q CB -0.400 28.129 28.738 -0.349 0.000 0.926 1199 Q HN 0.815 nan 8.270 nan 0.000 0.417 1200 G N -0.157 108.793 108.800 0.250 0.000 2.848 1200 G HA2 0.136 4.094 3.960 -0.002 0.000 0.208 1200 G HA3 0.136 4.094 3.960 -0.002 0.000 0.208 1200 G C 0.143 175.135 174.900 0.154 0.000 1.152 1200 G CA -0.202 45.053 45.100 0.258 0.000 0.789 1200 G HN 0.214 nan 8.290 nan 0.000 0.531 1201 L N 1.279 122.579 121.223 0.128 0.000 2.307 1201 L HA 0.247 4.585 4.340 -0.002 0.000 0.284 1201 L C 1.744 178.626 176.870 0.020 0.000 1.023 1201 L CA -0.519 54.351 54.840 0.050 0.000 0.810 1201 L CB 1.998 44.074 42.059 0.029 0.000 1.231 1201 L HN 0.193 nan 8.230 nan 0.000 0.423 1202 S N 0.906 116.611 115.700 0.008 0.000 2.371 1202 S HA -0.021 4.447 4.470 -0.002 0.000 0.224 1202 S C 0.735 175.329 174.600 -0.010 0.000 1.029 1202 S CA 0.493 58.693 58.200 -0.000 0.000 0.978 1202 S CB -0.011 63.188 63.200 -0.002 0.000 0.833 1202 S HN 0.676 nan 8.310 nan 0.000 0.466 1203 S N 1.214 116.904 115.700 -0.015 0.000 2.548 1203 S HA 0.708 5.177 4.470 -0.002 0.000 0.286 1203 S C -3.366 171.215 174.600 -0.032 0.000 1.098 1203 S CA -1.772 56.414 58.200 -0.023 0.000 0.930 1203 S CB 1.170 64.355 63.200 -0.024 0.000 1.070 1203 S HN 0.052 nan 8.310 nan 0.000 0.480 1204 P HA 0.176 nan 4.420 nan 0.000 0.262 1204 P C -0.855 176.406 177.300 -0.064 0.000 1.182 1204 P CA -0.165 62.904 63.100 -0.052 0.000 0.761 1204 P CB 0.323 31.992 31.700 -0.052 0.000 0.795 1205 V N 4.249 124.113 119.914 -0.083 0.000 2.567 1205 V HA 0.385 4.503 4.120 -0.002 0.000 0.289 1205 V C 0.522 176.545 176.094 -0.117 0.000 1.049 1205 V CA 0.249 62.489 62.300 -0.100 0.000 0.969 1205 V CB 1.582 33.331 31.823 -0.123 0.000 0.995 1205 V HN 0.505 nan 8.190 nan 0.000 0.471 1206 T N 5.108 119.597 114.554 -0.109 0.000 3.031 1206 T HA 0.398 4.747 4.350 -0.002 0.000 0.305 1206 T C -0.741 173.900 174.700 -0.097 0.000 0.985 1206 T CA -0.816 61.217 62.100 -0.113 0.000 1.008 1206 T CB 0.878 69.693 68.868 -0.088 0.000 1.005 1206 T HN 0.520 nan 8.240 nan 0.000 0.444 1207 K N 2.360 122.694 120.400 -0.110 0.000 2.164 1207 K HA 0.865 5.184 4.320 -0.002 0.000 0.258 1207 K C -0.126 176.472 176.600 -0.003 0.000 0.951 1207 K CA -0.792 55.456 56.287 -0.065 0.000 0.844 1207 K CB 1.982 34.425 32.500 -0.095 0.000 1.099 1207 K HN 0.761 nan 8.250 nan 0.000 0.435 1208 S N 0.597 116.341 115.700 0.073 0.000 2.700 1208 S HA 0.817 5.285 4.470 -0.002 0.000 0.274 1208 S C -1.048 173.720 174.600 0.280 0.000 1.178 1208 S CA -0.946 57.341 58.200 0.146 0.000 0.824 1208 S CB 1.127 64.345 63.200 0.029 0.000 1.166 1208 S HN 0.605 nan 8.310 nan 0.000 0.487 1209 F N -1.013 119.022 119.950 0.141 0.000 2.779 1209 F HA 0.747 5.273 4.527 -0.002 0.000 0.316 1209 F C -1.744 174.164 175.800 0.179 0.000 1.164 1209 F CA -1.106 56.977 58.000 0.139 0.000 0.924 1209 F CB 0.790 39.878 39.000 0.146 0.000 1.348 1209 F HN 0.732 nan 8.300 nan 0.000 0.467 1210 N N 0.307 119.161 118.700 0.258 0.000 2.269 1210 N HA 0.426 5.165 4.740 -0.002 0.000 0.304 1210 N C -1.479 174.227 175.510 0.326 0.000 1.072 1210 N CA -1.213 51.918 53.050 0.135 0.000 0.802 1210 N CB 2.014 40.555 38.487 0.091 0.000 1.348 1210 N HN 0.404 nan 8.380 nan 0.000 0.484 1211 R N 1.709 122.348 120.500 0.231 0.000 2.507 1211 R HA 0.067 4.405 4.340 -0.002 0.000 0.341 1211 R C 0.897 177.301 176.300 0.173 0.000 0.960 1211 R CA 0.432 56.670 56.100 0.230 0.000 1.032 1211 R CB -0.595 29.726 30.300 0.034 0.000 0.933 1211 R HN 0.907 nan 8.270 nan 0.000 0.418 1212 G N 0.000 108.920 108.800 0.199 0.000 5.446 1212 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 1212 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1212 G CA 0.000 45.178 45.100 0.130 0.000 0.502 1212 G HN 0.000 nan 8.290 nan 0.000 0.925