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 1ynt_1_C DATA FIRST_RESID 1001 DATA SEQUENCE DIQVTQTTSS LSASLGDRVT IScRASQDIS NYLNWYQQKP DGTVKLLIYY DATA SEQUENCE TSRLHSGVPS RFSGSGSGTD YSLTISNLEQ EDIATYFcQQ GNTLPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 0.000 176.303 176.300 0.005 0.000 2.045 1001 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 1001 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 1002 I N 1.592 122.167 120.570 0.007 0.000 3.399 1002 I HA 0.087 4.257 4.170 0.001 0.000 0.345 1002 I C 0.453 176.585 176.117 0.025 0.000 1.512 1002 I CA -0.289 61.021 61.300 0.017 0.000 1.047 1002 I CB 0.084 38.094 38.000 0.016 0.000 1.552 1002 I HN -0.006 nan 8.210 nan 0.000 0.494 1003 Q N 1.785 121.603 119.800 0.030 0.000 2.859 1003 Q HA -0.004 4.336 4.340 0.001 0.000 0.364 1003 Q C -0.365 175.664 176.000 0.048 0.000 1.067 1003 Q CA 0.219 56.048 55.803 0.043 0.000 1.162 1003 Q CB 0.350 29.117 28.738 0.048 0.000 1.023 1003 Q HN 0.379 nan 8.270 nan 0.000 0.415 1004 V N 0.892 120.837 119.914 0.051 0.000 2.973 1004 V HA 0.819 4.939 4.120 0.001 0.000 0.314 1004 V C -0.108 176.035 176.094 0.082 0.000 1.066 1004 V CA -0.502 61.830 62.300 0.053 0.000 1.021 1004 V CB 2.021 33.853 31.823 0.017 0.000 1.076 1004 V HN 0.912 nan 8.190 nan 0.000 0.462 1005 T N 2.750 117.359 114.554 0.091 0.000 2.923 1005 T HA 0.534 4.884 4.350 0.001 0.000 0.311 1005 T C -1.160 173.615 174.700 0.125 0.000 1.183 1005 T CA -0.591 61.573 62.100 0.106 0.000 1.020 1005 T CB 1.683 70.603 68.868 0.087 0.000 1.165 1005 T HN 0.846 nan 8.240 nan 0.000 0.482 1006 Q N 1.331 121.212 119.800 0.135 0.000 2.394 1006 Q HA 0.332 4.672 4.340 0.001 0.000 0.261 1006 Q C 0.685 176.748 176.000 0.103 0.000 1.023 1006 Q CA -0.664 55.225 55.803 0.144 0.000 0.720 1006 Q CB 0.991 29.837 28.738 0.179 0.000 1.241 1006 Q HN 0.848 nan 8.270 nan 0.000 0.483 1007 T N -2.388 112.217 114.554 0.085 0.000 2.995 1007 T HA -0.062 4.289 4.350 0.001 0.000 0.269 1007 T C 0.997 175.726 174.700 0.049 0.000 1.091 1007 T CA 0.371 62.508 62.100 0.061 0.000 1.128 1007 T CB -0.172 68.726 68.868 0.050 0.000 0.891 1007 T HN 0.384 nan 8.240 nan 0.000 0.492 1008 T N 3.115 117.702 114.554 0.054 0.000 2.775 1008 T HA 0.261 4.611 4.350 0.001 0.000 0.281 1008 T C 1.287 176.006 174.700 0.033 0.000 0.908 1008 T CA 0.009 62.132 62.100 0.038 0.000 1.123 1008 T CB 0.984 69.874 68.868 0.037 0.000 0.879 1008 T HN 0.337 nan 8.240 nan 0.000 0.547 1009 S N 3.406 119.118 115.700 0.020 0.000 2.326 1009 S HA -0.008 4.462 4.470 0.001 0.000 0.211 1009 S C 1.253 175.858 174.600 0.009 0.000 1.031 1009 S CA 0.876 59.083 58.200 0.011 0.000 0.985 1009 S CB -0.060 63.139 63.200 -0.003 0.000 0.961 1009 S HN 0.789 nan 8.310 nan 0.000 0.436 1010 S N -0.210 115.494 115.700 0.007 0.000 2.689 1010 S HA 0.707 5.177 4.470 0.001 0.000 0.306 1010 S C -0.930 173.685 174.600 0.024 0.000 1.104 1010 S CA -0.791 57.421 58.200 0.019 0.000 0.973 1010 S CB 1.633 64.841 63.200 0.013 0.000 1.121 1010 S HN 0.603 nan 8.310 nan 0.000 0.523 1011 L N 1.736 122.981 121.223 0.038 0.000 2.527 1011 L HA 0.480 4.821 4.340 0.001 0.000 0.261 1011 L C -0.410 176.489 176.870 0.049 0.000 1.534 1011 L CA 0.116 54.974 54.840 0.030 0.000 0.757 1011 L CB 0.816 42.880 42.059 0.008 0.000 0.999 1011 L HN 0.712 nan 8.230 nan 0.000 0.517 1012 S N 1.933 117.679 115.700 0.076 0.000 2.714 1012 S HA 0.502 4.973 4.470 0.001 0.000 0.318 1012 S C 0.730 175.380 174.600 0.083 0.000 1.219 1012 S CA 0.690 58.959 58.200 0.116 0.000 1.175 1012 S CB -0.160 63.157 63.200 0.195 0.000 0.961 1012 S HN 0.761 nan 8.310 nan 0.000 0.518 1013 A N 3.438 126.291 122.820 0.056 0.000 3.200 1013 A HA 0.912 5.232 4.320 0.001 0.000 0.208 1013 A C 0.104 177.697 177.584 0.016 0.000 1.360 1013 A CA -0.630 51.420 52.037 0.021 0.000 0.892 1013 A CB 0.992 19.987 19.000 -0.008 0.000 1.600 1013 A HN 0.698 nan 8.150 nan 0.000 0.501 1014 S N -0.920 114.775 115.700 -0.009 0.000 2.572 1014 S HA 0.510 4.980 4.470 0.001 0.000 0.274 1014 S C -0.735 173.848 174.600 -0.030 0.000 1.150 1014 S CA -0.675 57.513 58.200 -0.020 0.000 0.944 1014 S CB 0.195 63.380 63.200 -0.026 0.000 1.071 1014 S HN 0.714 nan 8.310 nan 0.000 0.479 1015 L N 4.044 125.250 121.223 -0.029 0.000 2.685 1015 L HA 0.103 4.443 4.340 0.001 0.000 0.305 1015 L C 1.880 178.727 176.870 -0.038 0.000 1.258 1015 L CA 1.602 56.422 54.840 -0.032 0.000 0.876 1015 L CB -0.362 41.680 42.059 -0.029 0.000 1.124 1015 L HN 1.260 nan 8.230 nan 0.000 0.507 1016 G N 1.233 110.007 108.800 -0.044 0.000 2.579 1016 G HA2 -0.279 3.681 3.960 0.001 0.000 0.222 1016 G HA3 -0.279 3.681 3.960 0.001 0.000 0.222 1016 G C 0.306 175.173 174.900 -0.055 0.000 1.201 1016 G CA 0.183 45.256 45.100 -0.046 0.000 0.710 1016 G HN 0.654 nan 8.290 nan 0.000 0.516 1017 D N 0.484 120.852 120.400 -0.053 0.000 2.192 1017 D HA 0.402 5.042 4.640 0.001 0.000 0.238 1017 D C 1.031 177.282 176.300 -0.081 0.000 1.348 1017 D CA 0.619 54.584 54.000 -0.059 0.000 0.938 1017 D CB 0.172 40.942 40.800 -0.050 0.000 1.256 1017 D HN 0.668 nan 8.370 nan 0.000 0.529 1018 R N -0.236 120.213 120.500 -0.085 0.000 2.502 1018 R HA 0.499 4.840 4.340 0.001 0.000 0.300 1018 R C -1.656 174.576 176.300 -0.112 0.000 0.984 1018 R CA -0.615 55.418 56.100 -0.111 0.000 0.882 1018 R CB 0.923 31.165 30.300 -0.097 0.000 1.180 1018 R HN 0.203 nan 8.270 nan 0.000 0.444 1019 V N 1.196 121.022 119.914 -0.148 0.000 2.815 1019 V HA 0.663 4.783 4.120 0.001 0.000 0.314 1019 V C -0.298 175.685 176.094 -0.186 0.000 1.064 1019 V CA -0.827 61.386 62.300 -0.146 0.000 0.952 1019 V CB 1.974 33.709 31.823 -0.146 0.000 1.020 1019 V HN 0.748 nan 8.190 nan 0.000 0.439 1020 T N 4.116 118.572 114.554 -0.162 0.000 2.879 1020 T HA 0.669 5.019 4.350 0.001 0.000 0.290 1020 T C -0.556 174.035 174.700 -0.182 0.000 0.993 1020 T CA -0.151 61.839 62.100 -0.184 0.000 0.975 1020 T CB 1.125 69.917 68.868 -0.126 0.000 0.981 1020 T HN 0.541 nan 8.240 nan 0.000 0.439 1021 I N 3.111 123.515 120.570 -0.278 0.000 2.377 1021 I HA 0.490 4.661 4.170 0.001 0.000 0.293 1021 I C 0.560 176.587 176.117 -0.150 0.000 0.987 1021 I CA -0.748 60.411 61.300 -0.235 0.000 1.185 1021 I CB 1.792 39.562 38.000 -0.383 0.000 1.341 1021 I HN 0.621 nan 8.210 nan 0.000 0.455 1022 S N 4.555 120.287 115.700 0.053 0.000 2.638 1022 S HA 0.688 5.158 4.470 0.001 0.000 0.298 1022 S C -0.720 174.114 174.600 0.390 0.000 1.111 1022 S CA -0.739 57.584 58.200 0.205 0.000 1.027 1022 S CB 2.125 65.397 63.200 0.121 0.000 1.064 1022 S HN 0.746 nan 8.310 nan 0.000 0.525 1023 c N 1.313 120.183 118.600 0.450 0.000 2.712 1023 c HA 0.876 5.446 4.570 0.001 0.000 0.308 1023 c C -0.849 173.385 174.090 0.240 0.000 1.201 1023 c CA -0.480 56.050 56.329 0.335 0.000 1.554 1023 c CB 1.474 44.106 42.510 0.203 0.000 2.117 1023 c HN 1.162 nan 8.230 nan 0.000 0.480 1024 R N 3.312 123.912 120.500 0.167 0.000 2.515 1024 R HA 0.728 5.068 4.340 0.001 0.000 0.291 1024 R C -0.526 175.841 176.300 0.111 0.000 1.046 1024 R CA 0.131 56.316 56.100 0.143 0.000 0.914 1024 R CB 1.291 31.656 30.300 0.108 0.000 1.191 1024 R HN 1.030 nan 8.270 nan 0.000 0.435 1025 A N 1.809 124.700 122.820 0.119 0.000 2.298 1025 A HA 0.559 4.879 4.320 0.001 0.000 0.302 1025 A C -0.393 177.233 177.584 0.071 0.000 1.177 1025 A CA -0.674 51.413 52.037 0.083 0.000 0.912 1025 A CB 1.131 20.178 19.000 0.079 0.000 1.331 1025 A HN 0.683 nan 8.150 nan 0.000 0.504 1026 S N 0.567 116.301 115.700 0.056 0.000 2.449 1026 S HA 0.440 4.911 4.470 0.001 0.000 0.237 1026 S C -0.828 173.798 174.600 0.045 0.000 1.214 1026 S CA 0.052 58.280 58.200 0.047 0.000 1.226 1026 S CB -0.816 62.407 63.200 0.039 0.000 0.904 1026 S HN 0.775 nan 8.310 nan 0.000 0.490 1027 Q N -0.798 119.034 119.800 0.054 0.000 3.228 1027 Q HA -0.030 4.310 4.340 0.001 0.000 0.164 1027 Q C -2.068 173.973 176.000 0.068 0.000 1.003 1027 Q CA -0.798 55.036 55.803 0.051 0.000 1.086 1027 Q CB -0.530 28.234 28.738 0.042 0.000 2.160 1027 Q HN 0.108 nan 8.270 nan 0.000 0.593 1028 D N 2.729 123.166 120.400 0.063 0.000 2.583 1028 D HA 0.054 4.694 4.640 0.001 0.000 0.232 1028 D C 0.731 177.082 176.300 0.085 0.000 1.128 1028 D CA 1.073 55.119 54.000 0.077 0.000 0.859 1028 D CB 0.522 41.349 40.800 0.045 0.000 1.169 1028 D HN 0.550 nan 8.370 nan 0.000 0.481 1029 I N 0.034 120.667 120.570 0.106 0.000 3.966 1029 I HA 0.160 4.330 4.170 0.001 0.000 0.324 1029 I C 0.476 176.583 176.117 -0.016 0.000 1.517 1029 I CA -0.493 60.853 61.300 0.077 0.000 1.117 1029 I CB 0.035 38.054 38.000 0.031 0.000 1.190 1029 I HN 0.278 nan 8.210 nan 0.000 0.466 1030 S N 3.202 118.872 115.700 -0.049 0.000 3.378 1030 S HA -0.319 4.152 4.470 0.001 0.000 0.365 1030 S C 0.682 174.983 174.600 -0.498 0.000 0.951 1030 S CA 1.528 59.581 58.200 -0.245 0.000 1.274 1030 S CB -2.093 60.907 63.200 -0.335 0.000 0.915 1030 S HN 0.991 nan 8.310 nan 0.000 0.513 1031 N N -1.000 117.574 118.700 -0.210 0.000 2.815 1031 N HA -0.241 4.499 4.740 0.001 0.000 0.247 1031 N C -0.453 174.826 175.510 -0.384 0.000 1.030 1031 N CA 1.314 54.136 53.050 -0.380 0.000 0.881 1031 N CB -1.429 36.582 38.487 -0.794 0.000 1.134 1031 N HN 0.795 nan 8.380 nan 0.000 0.582 1032 Y N 1.062 121.291 120.300 -0.119 0.000 2.735 1032 Y HA 0.426 4.977 4.550 0.001 0.000 0.354 1032 Y C 0.223 175.997 175.900 -0.211 0.000 1.288 1032 Y CA -0.544 57.546 58.100 -0.016 0.000 1.836 1032 Y CB 0.278 38.768 38.460 0.050 0.000 1.920 1032 Y HN 0.147 nan 8.280 nan 0.000 0.438 1033 L N 2.221 123.328 121.223 -0.192 0.000 2.505 1033 L HA 0.515 4.855 4.340 0.001 0.000 0.266 1033 L C -1.681 174.978 176.870 -0.352 0.000 0.954 1033 L CA -0.519 54.079 54.840 -0.403 0.000 0.852 1033 L CB 1.440 43.019 42.059 -0.800 0.000 1.282 1033 L HN 0.253 nan 8.230 nan 0.000 0.403 1034 N N 3.133 121.599 118.700 -0.391 0.000 2.328 1034 N HA 0.478 5.219 4.740 0.001 0.000 0.299 1034 N C -1.903 173.250 175.510 -0.595 0.000 1.179 1034 N CA -0.425 52.402 53.050 -0.373 0.000 0.793 1034 N CB 1.648 39.954 38.487 -0.301 0.000 1.366 1034 N HN 0.491 nan 8.380 nan 0.000 0.493 1035 W N 0.764 121.928 121.300 -0.227 0.000 2.475 1035 W HA 0.444 5.104 4.660 0.000 0.000 0.317 1035 W C -0.704 175.693 176.519 -0.204 0.000 1.046 1035 W CA -0.602 56.686 57.345 -0.094 0.000 1.215 1035 W CB 0.804 30.284 29.460 0.033 0.000 1.335 1035 W HN 0.365 nan 8.180 nan 0.000 0.471 1036 Y N 1.720 122.297 120.300 0.462 0.000 2.409 1036 Y HA 0.324 4.875 4.550 0.001 0.000 0.339 1036 Y C 0.257 176.303 175.900 0.244 0.000 1.033 1036 Y CA -1.189 57.086 58.100 0.291 0.000 1.094 1036 Y CB 1.829 40.438 38.460 0.250 0.000 1.210 1036 Y HN 0.286 nan 8.280 nan 0.000 0.456 1037 Q N 3.246 123.170 119.800 0.207 0.000 2.282 1037 Q HA 0.304 4.644 4.340 0.001 0.000 0.260 1037 Q C -1.308 174.666 176.000 -0.042 0.000 0.964 1037 Q CA -0.785 54.947 55.803 -0.119 0.000 0.880 1037 Q CB 1.590 30.223 28.738 -0.174 0.000 1.286 1037 Q HN 0.781 nan 8.270 nan 0.000 0.445 1038 Q N 4.184 123.928 119.800 -0.094 0.000 2.616 1038 Q HA 0.236 4.577 4.340 0.001 0.000 0.250 1038 Q C -1.124 174.853 176.000 -0.038 0.000 0.991 1038 Q CA -0.638 55.165 55.803 -0.000 0.000 0.707 1038 Q CB 0.929 29.759 28.738 0.153 0.000 1.247 1038 Q HN 0.480 nan 8.270 nan 0.000 0.491 1039 K N 3.520 123.893 120.400 -0.044 0.000 2.355 1039 K HA 0.083 4.403 4.320 0.001 0.000 0.270 1039 K C -1.597 175.000 176.600 -0.005 0.000 1.003 1039 K CA -1.248 55.022 56.287 -0.027 0.000 0.957 1039 K CB 0.685 33.175 32.500 -0.016 0.000 0.939 1039 K HN 0.445 nan 8.250 nan 0.000 0.482 1040 P HA -0.254 nan 4.420 nan 0.000 0.218 1040 P C 0.482 177.788 177.300 0.009 0.000 1.150 1040 P CA 1.832 64.941 63.100 0.015 0.000 0.841 1040 P CB 0.066 31.777 31.700 0.019 0.000 0.784 1041 D N -1.382 119.020 120.400 0.003 0.000 2.351 1041 D HA -0.017 4.623 4.640 0.001 0.000 0.216 1041 D C 1.611 177.907 176.300 -0.006 0.000 0.968 1041 D CA 1.480 55.480 54.000 -0.000 0.000 0.899 1041 D CB -0.900 39.898 40.800 -0.002 0.000 0.907 1041 D HN 0.368 nan 8.370 nan 0.000 0.514 1042 G N -0.705 108.090 108.800 -0.008 0.000 2.259 1042 G HA2 -0.267 3.693 3.960 0.001 0.000 0.217 1042 G HA3 -0.267 3.693 3.960 0.001 0.000 0.217 1042 G C 0.620 175.502 174.900 -0.030 0.000 1.001 1042 G CA 0.230 45.319 45.100 -0.019 0.000 0.627 1042 G HN 0.804 nan 8.290 nan 0.000 0.501 1043 T N -1.019 113.521 114.554 -0.024 0.000 2.788 1043 T HA 0.451 4.802 4.350 0.001 0.000 0.333 1043 T C 0.045 174.724 174.700 -0.035 0.000 1.090 1043 T CA 0.533 62.615 62.100 -0.029 0.000 1.094 1043 T CB 2.134 70.990 68.868 -0.020 0.000 0.999 1043 T HN 1.135 nan 8.240 nan 0.000 0.549 1044 V N 1.908 121.799 119.914 -0.040 0.000 2.577 1044 V HA 0.405 4.526 4.120 0.001 0.000 0.294 1044 V C -0.108 175.978 176.094 -0.013 0.000 1.052 1044 V CA -0.953 61.326 62.300 -0.035 0.000 0.891 1044 V CB 1.732 33.500 31.823 -0.092 0.000 1.017 1044 V HN 0.912 nan 8.190 nan 0.000 0.436 1045 K N 3.505 123.911 120.400 0.011 0.000 2.168 1045 K HA 0.634 4.955 4.320 0.001 0.000 0.239 1045 K C -1.043 175.619 176.600 0.104 0.000 0.999 1045 K CA -0.941 55.343 56.287 -0.004 0.000 0.900 1045 K CB 2.126 34.592 32.500 -0.058 0.000 1.111 1045 K HN 0.406 nan 8.250 nan 0.000 0.452 1046 L N 4.334 125.565 121.223 0.014 0.000 2.301 1046 L HA 0.204 4.545 4.340 0.001 0.000 0.278 1046 L C 0.310 177.122 176.870 -0.097 0.000 1.022 1046 L CA -0.090 54.812 54.840 0.104 0.000 0.854 1046 L CB 0.221 42.388 42.059 0.180 0.000 1.226 1046 L HN 0.753 nan 8.230 nan 0.000 0.429 1047 L N 4.864 126.055 121.223 -0.053 0.000 1.982 1047 L HA 0.097 4.438 4.340 0.001 0.000 0.206 1047 L C 0.659 177.543 176.870 0.023 0.000 1.078 1047 L CA 1.419 56.181 54.840 -0.130 0.000 0.749 1047 L CB 0.057 41.938 42.059 -0.295 0.000 0.894 1047 L HN 0.496 nan 8.230 nan 0.000 0.436 1048 I N -1.331 119.300 120.570 0.101 0.000 2.545 1048 I HA 0.244 4.415 4.170 0.001 0.000 0.292 1048 I C -1.244 174.993 176.117 0.200 0.000 1.040 1048 I CA -0.810 60.595 61.300 0.175 0.000 1.068 1048 I CB 2.200 40.320 38.000 0.201 0.000 1.251 1048 I HN 0.021 nan 8.210 nan 0.000 0.424 1049 Y N 4.304 124.660 120.300 0.093 0.000 2.536 1049 Y HA 0.550 5.100 4.550 0.001 0.000 0.347 1049 Y C -0.451 175.564 175.900 0.192 0.000 1.000 1049 Y CA -1.665 56.471 58.100 0.060 0.000 1.051 1049 Y CB 0.572 39.059 38.460 0.043 0.000 1.259 1049 Y HN 0.553 nan 8.280 nan 0.000 0.468 1050 Y N 2.545 122.906 120.300 0.102 0.000 3.091 1050 Y HA -0.321 4.229 4.550 0.000 0.000 0.189 1050 Y C 0.990 176.890 175.900 -0.000 0.000 1.520 1050 Y CA 1.163 59.300 58.100 0.061 0.000 1.121 1050 Y CB -1.788 36.722 38.460 0.083 0.000 1.411 1050 Y HN 1.112 nan 8.280 nan 0.000 0.459 1051 T N -2.004 112.529 114.554 -0.034 0.000 11.768 1051 T HA -0.367 3.984 4.350 0.001 0.000 0.418 1051 T C 0.787 175.557 174.700 0.116 0.000 1.447 1051 T CA 2.987 65.125 62.100 0.063 0.000 2.407 1051 T CB -1.469 67.424 68.868 0.041 0.000 2.876 1051 T HN 1.614 nan 8.240 nan 0.000 0.925 1052 S N -0.110 115.601 115.700 0.019 0.000 3.073 1052 S HA 0.400 4.870 4.470 0.001 0.000 0.252 1052 S C -0.213 174.345 174.600 -0.070 0.000 0.953 1052 S CA -0.736 57.474 58.200 0.016 0.000 1.105 1052 S CB 0.619 63.830 63.200 0.019 0.000 1.070 1052 S HN 0.349 nan 8.310 nan 0.000 0.574 1053 R N 2.073 122.429 120.500 -0.239 0.000 2.248 1053 R HA 0.270 4.611 4.340 0.001 0.000 0.337 1053 R C -0.452 175.557 176.300 -0.485 0.000 1.106 1053 R CA -0.464 55.309 56.100 -0.545 0.000 0.959 1053 R CB 0.680 30.198 30.300 -1.304 0.000 1.075 1053 R HN 0.564 nan 8.270 nan 0.000 0.480 1054 L N 5.260 126.398 121.223 -0.143 0.000 2.515 1054 L HA 0.030 4.371 4.340 0.001 0.000 0.281 1054 L C 0.597 177.558 176.870 0.152 0.000 1.131 1054 L CA -0.171 54.687 54.840 0.031 0.000 0.905 1054 L CB -0.096 42.004 42.059 0.068 0.000 1.246 1054 L HN 0.506 nan 8.230 nan 0.000 0.463 1055 H N 4.593 123.773 119.070 0.185 0.000 3.187 1055 H HA -0.031 4.525 4.556 0.001 0.000 0.286 1055 H C -0.069 175.350 175.328 0.152 0.000 0.944 1055 H CA 0.025 56.247 56.048 0.291 0.000 1.429 1055 H CB 0.455 30.368 29.762 0.250 0.000 1.483 1055 H HN 0.701 nan 8.280 nan 0.000 0.555 1056 S N 3.645 119.411 115.700 0.111 0.000 2.810 1056 S HA 0.117 4.587 4.470 0.001 0.000 0.329 1056 S C 1.358 176.142 174.600 0.308 0.000 1.231 1056 S CA 0.912 59.194 58.200 0.137 0.000 1.042 1056 S CB 0.040 63.233 63.200 -0.011 0.000 0.756 1056 S HN 0.988 nan 8.310 nan 0.000 0.504 1057 G N 1.514 110.432 108.800 0.198 0.000 2.135 1057 G HA2 -0.164 3.797 3.960 0.001 0.000 0.183 1057 G HA3 -0.164 3.797 3.960 0.001 0.000 0.183 1057 G C -0.246 174.736 174.900 0.137 0.000 1.004 1057 G CA -0.248 44.949 45.100 0.162 0.000 0.677 1057 G HN 0.786 nan 8.290 nan 0.000 0.512 1058 V N 1.049 121.053 119.914 0.149 0.000 2.487 1058 V HA 0.541 4.662 4.120 0.001 0.000 0.298 1058 V C -1.702 174.499 176.094 0.178 0.000 1.028 1058 V CA -1.733 60.646 62.300 0.131 0.000 0.860 1058 V CB 1.924 33.795 31.823 0.080 0.000 0.991 1058 V HN 0.143 nan 8.190 nan 0.000 0.427 1059 P HA 0.079 nan 4.420 nan 0.000 0.267 1059 P C 1.039 178.462 177.300 0.206 0.000 1.200 1059 P CA 0.052 63.270 63.100 0.195 0.000 0.772 1059 P CB 0.543 32.357 31.700 0.191 0.000 0.855 1060 S N 2.739 118.508 115.700 0.116 0.000 2.402 1060 S HA -0.267 4.203 4.470 0.001 0.000 0.233 1060 S C 1.568 176.202 174.600 0.057 0.000 1.030 1060 S CA 1.044 59.295 58.200 0.084 0.000 1.003 1060 S CB -0.752 62.474 63.200 0.044 0.000 0.813 1060 S HN 0.422 nan 8.310 nan 0.000 0.477 1061 R N 0.313 120.813 120.500 -0.000 0.000 2.244 1061 R HA -0.037 4.303 4.340 0.001 0.000 0.252 1061 R C -0.179 175.972 176.300 -0.248 0.000 1.177 1061 R CA 0.923 56.930 56.100 -0.154 0.000 1.004 1061 R CB -0.529 29.612 30.300 -0.265 0.000 0.873 1061 R HN 0.438 nan 8.270 nan 0.000 0.469 1062 F N 0.269 120.205 119.950 -0.022 0.000 2.385 1062 F HA 0.189 4.717 4.527 0.000 0.000 0.336 1062 F C 0.508 176.284 175.800 -0.041 0.000 1.100 1062 F CA -0.297 57.677 58.000 -0.043 0.000 1.116 1062 F CB 1.662 40.654 39.000 -0.013 0.000 1.166 1062 F HN -0.140 nan 8.300 nan 0.000 0.511 1063 S N 1.264 117.046 115.700 0.138 0.000 2.563 1063 S HA 0.740 5.211 4.470 0.001 0.000 0.279 1063 S C -0.902 173.717 174.600 0.031 0.000 1.155 1063 S CA -0.850 57.389 58.200 0.064 0.000 0.928 1063 S CB 1.144 64.352 63.200 0.013 0.000 1.107 1063 S HN 0.983 nan 8.310 nan 0.000 0.462 1064 G N 0.903 109.741 108.800 0.062 0.000 2.453 1064 G HA2 0.727 4.688 3.960 0.001 0.000 0.323 1064 G HA3 0.727 4.688 3.960 0.001 0.000 0.323 1064 G C -1.018 173.950 174.900 0.115 0.000 1.198 1064 G CA -0.862 44.299 45.100 0.102 0.000 0.959 1064 G HN 0.926 nan 8.290 nan 0.000 0.482 1065 S N -1.338 114.450 115.700 0.146 0.000 2.533 1065 S HA 0.914 5.385 4.470 0.001 0.000 0.271 1065 S C -0.137 174.526 174.600 0.104 0.000 1.143 1065 S CA -0.064 58.190 58.200 0.090 0.000 0.891 1065 S CB 2.087 65.296 63.200 0.015 0.000 1.105 1065 S HN 1.725 nan 8.310 nan 0.000 0.468 1066 G N 0.529 109.309 108.800 -0.034 0.000 2.338 1066 G HA2 0.581 4.541 3.960 0.001 0.000 0.295 1066 G HA3 0.581 4.541 3.960 0.001 0.000 0.295 1066 G C -1.620 172.839 174.900 -0.734 0.000 1.461 1066 G CA -0.306 44.518 45.100 -0.459 0.000 0.817 1066 G HN 0.845 nan 8.290 nan 0.000 0.556 1067 S N -1.413 113.619 115.700 -1.114 0.000 2.578 1067 S HA 0.696 5.166 4.470 0.001 0.000 0.285 1067 S C 0.759 175.065 174.600 -0.491 0.000 1.126 1067 S CA 1.183 59.014 58.200 -0.615 0.000 0.878 1067 S CB 0.934 63.963 63.200 -0.285 0.000 1.091 1067 S HN 2.869 nan 8.310 nan 0.000 0.450 1068 G N 3.008 111.703 108.800 -0.177 0.000 2.950 1068 G HA2 -0.351 3.610 3.960 0.001 0.000 0.299 1068 G HA3 -0.351 3.610 3.960 0.001 0.000 0.299 1068 G C 0.890 175.830 174.900 0.067 0.000 1.310 1068 G CA 1.642 46.711 45.100 -0.051 0.000 0.994 1068 G HN 1.791 nan 8.290 nan 0.000 0.575 1069 T N -1.268 113.292 114.554 0.010 0.000 2.959 1069 T HA 0.378 4.728 4.350 0.001 0.000 0.254 1069 T C 0.074 174.862 174.700 0.147 0.000 1.003 1069 T CA 0.946 63.120 62.100 0.123 0.000 0.950 1069 T CB 0.608 69.516 68.868 0.066 0.000 1.090 1069 T HN 0.605 nan 8.240 nan 0.000 0.503 1070 D N 0.999 121.361 120.400 -0.063 0.000 2.256 1070 D HA 0.524 5.165 4.640 0.001 0.000 0.246 1070 D C -1.271 174.875 176.300 -0.257 0.000 1.042 1070 D CA -0.318 53.669 54.000 -0.023 0.000 0.841 1070 D CB 1.676 42.448 40.800 -0.046 0.000 1.223 1070 D HN 0.219 nan 8.370 nan 0.000 0.470 1071 Y N -0.150 120.211 120.300 0.101 0.000 2.609 1071 Y HA 0.469 5.020 4.550 0.001 0.000 0.342 1071 Y C 0.186 176.270 175.900 0.307 0.000 1.058 1071 Y CA -0.799 57.400 58.100 0.164 0.000 1.055 1071 Y CB 2.252 40.793 38.460 0.135 0.000 1.292 1071 Y HN 0.412 nan 8.280 nan 0.000 0.476 1072 S N 0.946 116.940 115.700 0.489 0.000 2.550 1072 S HA 0.711 5.181 4.470 0.001 0.000 0.270 1072 S C -2.300 172.305 174.600 0.008 0.000 1.145 1072 S CA -0.790 57.578 58.200 0.279 0.000 0.852 1072 S CB 1.921 65.167 63.200 0.076 0.000 1.119 1072 S HN 0.673 nan 8.310 nan 0.000 0.465 1073 L N 1.570 122.452 121.223 -0.567 0.000 2.325 1073 L HA 0.815 5.155 4.340 0.001 0.000 0.281 1073 L C -0.905 175.691 176.870 -0.457 0.000 1.004 1073 L CA 0.277 54.640 54.840 -0.796 0.000 0.823 1073 L CB 1.566 42.612 42.059 -1.689 0.000 1.236 1073 L HN 0.917 nan 8.230 nan 0.000 0.415 1074 T N 6.613 121.007 114.554 -0.267 0.000 2.840 1074 T HA 0.574 4.924 4.350 0.001 0.000 0.287 1074 T C -0.172 174.378 174.700 -0.249 0.000 0.991 1074 T CA -0.147 61.815 62.100 -0.230 0.000 0.964 1074 T CB 0.733 69.507 68.868 -0.155 0.000 0.954 1074 T HN 0.452 nan 8.240 nan 0.000 0.438 1075 I N 2.378 122.742 120.570 -0.344 0.000 2.342 1075 I HA 0.223 4.394 4.170 0.001 0.000 0.291 1075 I C 1.743 177.662 176.117 -0.330 0.000 1.010 1075 I CA -0.289 60.709 61.300 -0.502 0.000 1.308 1075 I CB 1.546 39.186 38.000 -0.600 0.000 1.400 1075 I HN 0.632 nan 8.210 nan 0.000 0.488 1076 S N 5.477 120.993 115.700 -0.306 0.000 2.414 1076 S HA -0.173 4.298 4.470 0.001 0.000 0.225 1076 S C 0.657 175.155 174.600 -0.169 0.000 1.041 1076 S CA 1.677 59.762 58.200 -0.192 0.000 1.114 1076 S CB -0.090 63.014 63.200 -0.159 0.000 1.064 1076 S HN 0.865 nan 8.310 nan 0.000 0.420 1077 N N 0.307 118.900 118.700 -0.179 0.000 2.430 1077 N HA 0.238 4.978 4.740 0.001 0.000 0.290 1077 N C -1.052 174.373 175.510 -0.141 0.000 1.063 1077 N CA -0.510 52.460 53.050 -0.133 0.000 0.883 1077 N CB 0.834 39.265 38.487 -0.092 0.000 1.465 1077 N HN 0.373 nan 8.380 nan 0.000 0.493 1078 L N 1.085 122.237 121.223 -0.118 0.000 2.554 1078 L HA -0.040 4.301 4.340 0.001 0.000 0.293 1078 L C 0.271 177.106 176.870 -0.060 0.000 1.252 1078 L CA 1.016 55.803 54.840 -0.089 0.000 0.862 1078 L CB 0.250 42.275 42.059 -0.058 0.000 1.113 1078 L HN 0.582 nan 8.230 nan 0.000 0.510 1079 E N 2.650 122.830 120.200 -0.033 0.000 2.352 1079 E HA 0.100 4.450 4.350 0.001 0.000 0.280 1079 E C -0.172 176.441 176.600 0.021 0.000 0.930 1079 E CA -0.652 55.743 56.400 -0.008 0.000 0.765 1079 E CB 1.855 31.552 29.700 -0.004 0.000 1.219 1079 E HN 0.524 nan 8.360 nan 0.000 0.434 1080 Q N 1.204 121.015 119.800 0.018 0.000 2.065 1080 Q HA -0.257 4.083 4.340 0.001 0.000 0.213 1080 Q C 1.320 177.348 176.000 0.047 0.000 1.012 1080 Q CA 2.411 58.229 55.803 0.025 0.000 0.876 1080 Q CB -0.095 28.651 28.738 0.014 0.000 0.954 1080 Q HN 0.665 nan 8.270 nan 0.000 0.413 1081 E N 0.209 120.442 120.200 0.054 0.000 2.501 1081 E HA -0.172 4.178 4.350 0.001 0.000 0.203 1081 E C 0.348 177.021 176.600 0.122 0.000 1.072 1081 E CA 1.016 57.460 56.400 0.074 0.000 0.885 1081 E CB -0.036 29.709 29.700 0.074 0.000 0.813 1081 E HN 0.315 nan 8.360 nan 0.000 0.556 1082 D N 0.500 120.986 120.400 0.142 0.000 2.379 1082 D HA 0.094 4.735 4.640 0.001 0.000 0.208 1082 D C 0.339 176.789 176.300 0.250 0.000 1.065 1082 D CA -0.073 54.078 54.000 0.251 0.000 0.848 1082 D CB 0.421 41.338 40.800 0.196 0.000 0.949 1082 D HN 0.167 nan 8.370 nan 0.000 0.509 1083 I N 1.997 122.652 120.570 0.142 0.000 2.436 1083 I HA 0.361 4.531 4.170 0.001 0.000 0.289 1083 I C 0.713 176.876 176.117 0.077 0.000 1.083 1083 I CA 0.069 61.441 61.300 0.120 0.000 1.372 1083 I CB -0.141 37.901 38.000 0.070 0.000 1.408 1083 I HN -0.102 nan 8.210 nan 0.000 0.516 1084 A N 5.422 128.282 122.820 0.067 0.000 2.526 1084 A HA 0.623 4.943 4.320 0.001 0.000 0.306 1084 A C -0.627 176.898 177.584 -0.097 0.000 1.088 1084 A CA -0.492 51.508 52.037 -0.061 0.000 0.600 1084 A CB 0.898 19.788 19.000 -0.184 0.000 1.423 1084 A HN 0.405 nan 8.150 nan 0.000 0.582 1085 T N 0.627 115.059 114.554 -0.203 0.000 2.824 1085 T HA 0.650 5.001 4.350 0.001 0.000 0.280 1085 T C -1.574 172.861 174.700 -0.443 0.000 0.995 1085 T CA 0.265 62.236 62.100 -0.215 0.000 1.009 1085 T CB 0.393 69.156 68.868 -0.175 0.000 0.955 1085 T HN 0.341 nan 8.240 nan 0.000 0.452 1086 Y N 1.891 122.054 120.300 -0.229 0.000 2.360 1086 Y HA 0.623 5.173 4.550 0.001 0.000 0.337 1086 Y C -0.387 175.375 175.900 -0.230 0.000 1.039 1086 Y CA -1.012 57.039 58.100 -0.083 0.000 1.109 1086 Y CB 1.068 39.551 38.460 0.039 0.000 1.201 1086 Y HN 0.541 nan 8.280 nan 0.000 0.458 1087 F N 1.971 122.211 119.950 0.484 0.000 2.532 1087 F HA 0.597 5.125 4.527 0.001 0.000 0.321 1087 F C -0.477 175.604 175.800 0.468 0.000 1.089 1087 F CA -1.101 57.156 58.000 0.429 0.000 0.926 1087 F CB 1.512 40.673 39.000 0.269 0.000 1.168 1087 F HN 0.520 nan 8.300 nan 0.000 0.459 1088 c N 2.173 121.011 118.600 0.398 0.000 2.369 1088 c HA 0.747 5.318 4.570 0.001 0.000 0.322 1088 c C -0.823 173.283 174.090 0.026 0.000 1.258 1088 c CA -0.660 55.545 56.329 -0.205 0.000 1.487 1088 c CB 1.139 43.033 42.510 -1.027 0.000 2.165 1088 c HN 0.859 nan 8.230 nan 0.000 0.483 1089 Q N 2.947 122.703 119.800 -0.073 0.000 2.353 1089 Q HA 0.518 4.858 4.340 0.001 0.000 0.268 1089 Q C -1.143 174.687 176.000 -0.284 0.000 1.045 1089 Q CA -0.033 55.637 55.803 -0.221 0.000 0.811 1089 Q CB 2.184 30.694 28.738 -0.380 0.000 1.305 1089 Q HN 0.968 nan 8.270 nan 0.000 0.447 1090 Q N 1.143 120.800 119.800 -0.238 0.000 2.257 1090 Q HA 0.619 4.960 4.340 0.001 0.000 0.255 1090 Q C 0.046 176.003 176.000 -0.072 0.000 0.920 1090 Q CA -0.397 55.313 55.803 -0.155 0.000 0.927 1090 Q CB 1.398 30.081 28.738 -0.092 0.000 1.229 1090 Q HN 0.695 nan 8.270 nan 0.000 0.433 1091 G N 2.321 111.096 108.800 -0.041 0.000 4.420 1091 G HA2 0.175 4.135 3.960 0.001 0.000 0.299 1091 G HA3 0.175 4.135 3.960 0.001 0.000 0.299 1091 G C -0.437 174.541 174.900 0.130 0.000 1.343 1091 G CA -0.304 44.761 45.100 -0.058 0.000 1.272 1091 G HN 0.627 nan 8.290 nan 0.000 0.610 1092 N N -0.290 118.548 118.700 0.230 0.000 2.191 1092 N HA 0.236 4.976 4.740 0.001 0.000 0.183 1092 N C 0.876 176.434 175.510 0.080 0.000 1.474 1092 N CA -0.120 53.029 53.050 0.165 0.000 1.043 1092 N CB 0.286 38.906 38.487 0.222 0.000 1.332 1092 N HN 0.003 nan 8.380 nan 0.000 0.321 1093 T N 1.072 115.648 114.554 0.037 0.000 2.898 1093 T HA 0.093 4.444 4.350 0.001 0.000 0.331 1093 T C -0.376 174.218 174.700 -0.177 0.000 1.085 1093 T CA 0.340 62.412 62.100 -0.048 0.000 1.129 1093 T CB 0.023 68.881 68.868 -0.017 0.000 1.054 1093 T HN 0.151 nan 8.240 nan 0.000 0.540 1094 L N 3.948 125.032 121.223 -0.232 0.000 2.331 1094 L HA 0.516 4.856 4.340 0.001 0.000 0.275 1094 L C -1.551 175.204 176.870 -0.193 0.000 1.022 1094 L CA -2.097 52.533 54.840 -0.349 0.000 0.812 1094 L CB 0.828 42.680 42.059 -0.346 0.000 1.257 1094 L HN 0.513 nan 8.230 nan 0.000 0.435 1095 P HA 0.126 nan 4.420 nan 0.000 0.274 1095 P C -0.926 176.233 177.300 -0.234 0.000 1.256 1095 P CA -0.328 62.632 63.100 -0.233 0.000 0.795 1095 P CB 0.424 32.060 31.700 -0.107 0.000 1.038 1096 Y N -0.028 120.211 120.300 -0.100 0.000 2.480 1096 Y HA 0.235 4.785 4.550 0.000 0.000 0.338 1096 Y C 1.354 177.139 175.900 -0.190 0.000 1.220 1096 Y CA 0.260 58.256 58.100 -0.174 0.000 1.430 1096 Y CB 0.647 38.962 38.460 -0.242 0.000 1.311 1096 Y HN 0.335 nan 8.280 nan 0.000 0.575 1097 T N -0.095 114.434 114.554 -0.043 0.000 2.893 1097 T HA 0.577 4.927 4.350 0.001 0.000 0.293 1097 T C -1.030 173.568 174.700 -0.170 0.000 1.027 1097 T CA -0.923 61.143 62.100 -0.057 0.000 0.988 1097 T CB 1.176 70.052 68.868 0.012 0.000 1.043 1097 T HN 0.240 nan 8.240 nan 0.000 0.461 1098 F N 0.887 120.873 119.950 0.059 0.000 2.432 1098 F HA 0.675 5.202 4.527 0.001 0.000 0.329 1098 F C 1.517 177.380 175.800 0.105 0.000 1.076 1098 F CA -0.101 57.943 58.000 0.072 0.000 1.018 1098 F CB 1.225 40.245 39.000 0.033 0.000 1.201 1098 F HN 0.954 nan 8.300 nan 0.000 0.489 1099 G N 0.617 109.650 108.800 0.388 0.000 2.466 1099 G HA2 0.316 4.277 3.960 0.001 0.000 0.204 1099 G HA3 0.316 4.277 3.960 0.001 0.000 0.204 1099 G C 1.007 176.117 174.900 0.350 0.000 1.600 1099 G CA 0.276 45.550 45.100 0.291 0.000 1.038 1099 G HN 0.893 nan 8.290 nan 0.000 0.515 1100 G N -2.510 106.491 108.800 0.334 0.000 2.663 1100 G HA2 0.540 4.501 3.960 0.001 0.000 0.200 1100 G HA3 0.540 4.501 3.960 0.001 0.000 0.200 1100 G C 0.564 175.641 174.900 0.295 0.000 1.114 1100 G CA 0.835 46.120 45.100 0.309 0.000 0.861 1100 G HN 2.026 nan 8.290 nan 0.000 0.702 1101 G N -0.713 108.090 108.800 0.004 0.000 3.233 1101 G HA2 0.260 4.221 3.960 0.001 0.000 0.686 1101 G HA3 0.260 4.221 3.960 0.001 0.000 0.686 1101 G C -0.731 174.028 174.900 -0.235 0.000 1.153 1101 G CA -0.264 44.445 45.100 -0.652 0.000 0.853 1101 G HN 0.607 nan 8.290 nan 0.000 0.582 1102 T N 3.522 117.962 114.554 -0.190 0.000 2.892 1102 T HA 0.433 4.783 4.350 0.001 0.000 0.311 1102 T C 0.358 175.077 174.700 0.032 0.000 1.033 1102 T CA -0.657 61.435 62.100 -0.012 0.000 0.991 1102 T CB 0.972 69.879 68.868 0.064 0.000 0.981 1102 T HN 0.603 nan 8.240 nan 0.000 0.457 1103 K N 3.059 123.467 120.400 0.014 0.000 2.322 1103 K HA 0.368 4.689 4.320 0.001 0.000 0.283 1103 K C -0.348 176.310 176.600 0.097 0.000 1.042 1103 K CA -0.379 55.937 56.287 0.049 0.000 0.958 1103 K CB 0.985 33.505 32.500 0.034 0.000 0.984 1103 K HN 0.422 nan 8.250 nan 0.000 0.473 1104 L N 3.862 125.171 121.223 0.144 0.000 2.282 1104 L HA 0.273 4.614 4.340 0.001 0.000 0.288 1104 L C 0.068 177.006 176.870 0.112 0.000 1.033 1104 L CA -0.227 54.694 54.840 0.135 0.000 0.807 1104 L CB 1.103 43.279 42.059 0.195 0.000 1.209 1104 L HN 0.652 nan 8.230 nan 0.000 0.423 1105 E N 3.566 123.831 120.200 0.108 0.000 2.299 1105 E HA 0.500 4.850 4.350 0.001 0.000 0.265 1105 E C -0.891 175.780 176.600 0.118 0.000 0.911 1105 E CA -0.977 55.499 56.400 0.127 0.000 0.789 1105 E CB 3.052 32.867 29.700 0.192 0.000 1.246 1105 E HN 0.357 nan 8.360 nan 0.000 0.427 1106 I N 1.949 122.581 120.570 0.104 0.000 2.474 1106 I HA 0.152 4.323 4.170 0.001 0.000 0.287 1106 I C 0.171 176.347 176.117 0.097 0.000 1.048 1106 I CA -0.441 60.898 61.300 0.064 0.000 1.383 1106 I CB 0.859 38.864 38.000 0.008 0.000 1.412 1106 I HN 0.366 nan 8.210 nan 0.000 0.531 1107 K N 6.412 126.832 120.400 0.032 0.000 2.156 1107 K HA 0.545 4.866 4.320 0.001 0.000 0.271 1107 K C -0.690 175.775 176.600 -0.224 0.000 0.995 1107 K CA -0.375 55.900 56.287 -0.020 0.000 0.890 1107 K CB 1.031 33.551 32.500 0.034 0.000 1.073 1107 K HN 0.678 nan 8.250 nan 0.000 0.454 1108 R N 2.128 122.298 120.500 -0.551 0.000 2.766 1108 R HA 0.707 5.048 4.340 0.001 0.000 0.270 1108 R C -1.261 174.761 176.300 -0.463 0.000 1.035 1108 R CA -0.758 55.077 56.100 -0.442 0.000 0.911 1108 R CB -0.049 30.011 30.300 -0.400 0.000 1.243 1108 R HN 0.499 nan 8.270 nan 0.000 0.460 1109 A N 0.669 123.349 122.820 -0.234 0.000 2.613 1109 A HA 0.104 4.425 4.320 0.001 0.000 0.230 1109 A C -0.707 176.835 177.584 -0.069 0.000 1.051 1109 A CA 0.581 52.551 52.037 -0.113 0.000 0.754 1109 A CB -0.642 18.326 19.000 -0.054 0.000 0.979 1109 A HN 0.684 nan 8.150 nan 0.000 0.510 1110 D N 0.344 120.784 120.400 0.066 0.000 2.341 1110 D HA 0.524 5.164 4.640 0.001 0.000 0.245 1110 D C 0.093 176.507 176.300 0.189 0.000 1.106 1110 D CA 1.167 55.301 54.000 0.224 0.000 0.905 1110 D CB 1.024 41.919 40.800 0.159 0.000 1.202 1110 D HN 0.819 nan 8.370 nan 0.000 0.426 1111 A N 1.046 124.049 122.820 0.305 0.000 2.455 1111 A HA 0.704 5.025 4.320 0.001 0.000 0.300 1111 A C -0.622 177.187 177.584 0.376 0.000 1.040 1111 A CA -0.819 51.375 52.037 0.263 0.000 0.697 1111 A CB 1.381 20.516 19.000 0.226 0.000 1.265 1111 A HN 0.628 nan 8.150 nan 0.000 0.407 1112 A N 3.352 126.337 122.820 0.276 0.000 2.386 1112 A HA 0.706 5.026 4.320 0.001 0.000 0.248 1112 A C -2.176 175.606 177.584 0.331 0.000 1.082 1112 A CA -1.176 51.053 52.037 0.320 0.000 0.789 1112 A CB -0.271 18.837 19.000 0.180 0.000 1.025 1112 A HN 0.615 nan 8.150 nan 0.000 0.490 1113 P HA 0.232 nan 4.420 nan 0.000 0.277 1113 P C -0.644 176.741 177.300 0.141 0.000 1.240 1113 P CA -0.058 63.175 63.100 0.223 0.000 0.798 1113 P CB 0.937 32.538 31.700 -0.164 0.000 0.979 1114 T N 1.701 116.350 114.554 0.157 0.000 2.929 1114 T HA 0.267 4.617 4.350 0.001 0.000 0.331 1114 T C 0.229 174.990 174.700 0.101 0.000 1.120 1114 T CA -0.345 61.821 62.100 0.111 0.000 0.973 1114 T CB -0.034 68.902 68.868 0.114 0.000 1.036 1114 T HN 0.092 nan 8.240 nan 0.000 0.502 1115 V N 3.710 123.654 119.914 0.050 0.000 2.649 1115 V HA 0.472 4.593 4.120 0.001 0.000 0.292 1115 V C 0.320 176.435 176.094 0.035 0.000 1.055 1115 V CA -0.465 61.855 62.300 0.033 0.000 1.023 1115 V CB 1.194 32.992 31.823 -0.042 0.000 0.992 1115 V HN 0.940 nan 8.190 nan 0.000 0.480 1116 S N 5.317 121.062 115.700 0.075 0.000 2.614 1116 S HA 0.664 5.134 4.470 0.001 0.000 0.288 1116 S C -0.669 173.793 174.600 -0.231 0.000 1.137 1116 S CA -0.453 57.720 58.200 -0.044 0.000 0.992 1116 S CB 1.793 65.125 63.200 0.219 0.000 1.026 1116 S HN 0.648 nan 8.310 nan 0.000 0.486 1117 I N 3.012 123.274 120.570 -0.513 0.000 2.493 1117 I HA 0.721 4.892 4.170 0.001 0.000 0.298 1117 I C -1.841 173.756 176.117 -0.867 0.000 0.998 1117 I CA -1.157 59.907 61.300 -0.393 0.000 1.137 1117 I CB 0.993 38.967 38.000 -0.042 0.000 1.310 1117 I HN 0.619 nan 8.210 nan 0.000 0.445 1118 F N 7.007 126.958 119.950 0.001 0.000 2.578 1118 F HA 0.582 5.109 4.527 0.001 0.000 0.311 1118 F C -2.235 173.400 175.800 -0.274 0.000 1.094 1118 F CA -1.910 55.999 58.000 -0.153 0.000 0.923 1118 F CB 1.429 40.399 39.000 -0.050 0.000 1.230 1118 F HN 0.263 nan 8.300 nan 0.000 0.450 1119 P HA 0.357 nan 4.420 nan 0.000 0.297 1119 P C -2.771 174.408 177.300 -0.202 0.000 1.303 1119 P CA -1.422 61.378 63.100 -0.500 0.000 0.753 1119 P CB 0.263 31.513 31.700 -0.749 0.000 1.281 1120 P HA 0.184 nan 4.420 nan 0.000 0.282 1120 P C -0.485 176.737 177.300 -0.130 0.000 1.259 1120 P CA -0.333 62.618 63.100 -0.248 0.000 0.826 1120 P CB 0.355 31.771 31.700 -0.472 0.000 1.064 1121 S N -0.303 115.336 115.700 -0.103 0.000 2.513 1121 S HA 0.152 4.622 4.470 0.001 0.000 0.276 1121 S C 0.942 175.520 174.600 -0.037 0.000 1.254 1121 S CA -0.402 57.764 58.200 -0.057 0.000 1.053 1121 S CB 0.369 63.537 63.200 -0.052 0.000 0.958 1121 S HN 0.291 nan 8.310 nan 0.000 0.491 1122 S N 1.963 117.656 115.700 -0.012 0.000 2.488 1122 S HA -0.138 4.333 4.470 0.001 0.000 0.246 1122 S C 1.476 176.074 174.600 -0.004 0.000 0.992 1122 S CA 1.290 59.493 58.200 0.005 0.000 0.963 1122 S CB -0.367 62.841 63.200 0.013 0.000 0.754 1122 S HN 0.851 nan 8.310 nan 0.000 0.519 1123 E N 0.897 121.088 120.200 -0.016 0.000 2.122 1123 E HA -0.086 4.265 4.350 0.001 0.000 0.190 1123 E C 2.117 178.703 176.600 -0.024 0.000 0.977 1123 E CA 0.461 56.851 56.400 -0.017 0.000 0.820 1123 E CB -0.144 29.544 29.700 -0.021 0.000 0.770 1123 E HN 0.541 nan 8.360 nan 0.000 0.462 1124 Q N 0.892 120.670 119.800 -0.038 0.000 2.378 1124 Q HA -0.044 4.297 4.340 0.001 0.000 0.205 1124 Q C 2.058 178.032 176.000 -0.043 0.000 0.954 1124 Q CA 0.277 56.051 55.803 -0.049 0.000 0.901 1124 Q CB 0.212 28.905 28.738 -0.076 0.000 0.981 1124 Q HN 0.267 nan 8.270 nan 0.000 0.483 1125 L N 0.119 121.325 121.223 -0.028 0.000 2.044 1125 L HA -0.083 4.257 4.340 0.001 0.000 0.205 1125 L C 2.507 179.382 176.870 0.007 0.000 1.075 1125 L CA 1.593 56.432 54.840 -0.002 0.000 0.747 1125 L CB -0.586 41.492 42.059 0.032 0.000 0.903 1125 L HN 0.291 nan 8.230 nan 0.000 0.435 1126 T N -4.491 110.066 114.554 0.005 0.000 3.227 1126 T HA 0.002 4.353 4.350 0.001 0.000 0.257 1126 T C 1.399 176.098 174.700 -0.001 0.000 1.162 1126 T CA 0.743 62.847 62.100 0.006 0.000 1.051 1126 T CB -0.082 68.789 68.868 0.005 0.000 0.953 1126 T HN 0.123 nan 8.240 nan 0.000 0.535 1127 S N -0.321 115.374 115.700 -0.008 0.000 2.540 1127 S HA 0.533 5.003 4.470 0.001 0.000 0.218 1127 S C 1.772 176.365 174.600 -0.012 0.000 0.977 1127 S CA 0.051 58.243 58.200 -0.013 0.000 0.918 1127 S CB 0.243 63.429 63.200 -0.022 0.000 0.806 1127 S HN 0.899 nan 8.310 nan 0.000 0.496 1128 G N 1.302 110.098 108.800 -0.007 0.000 2.956 1128 G HA2 -0.185 3.776 3.960 0.001 0.000 0.210 1128 G HA3 -0.185 3.776 3.960 0.001 0.000 0.210 1128 G C 0.471 175.366 174.900 -0.009 0.000 1.316 1128 G CA -0.258 44.840 45.100 -0.003 0.000 0.819 1128 G HN 0.788 nan 8.290 nan 0.000 0.544 1129 G N -0.071 108.712 108.800 -0.028 0.000 2.535 1129 G HA2 0.722 4.682 3.960 0.001 0.000 0.282 1129 G HA3 0.722 4.682 3.960 0.001 0.000 0.282 1129 G C -0.010 174.840 174.900 -0.083 0.000 1.350 1129 G CA 0.653 45.723 45.100 -0.049 0.000 1.039 1129 G HN 1.952 nan 8.290 nan 0.000 0.509 1130 A N -0.447 122.290 122.820 -0.138 0.000 2.579 1130 A HA 0.622 4.943 4.320 0.001 0.000 0.288 1130 A C -0.187 177.209 177.584 -0.314 0.000 1.079 1130 A CA -0.421 51.461 52.037 -0.259 0.000 0.889 1130 A CB 0.666 19.457 19.000 -0.349 0.000 1.439 1130 A HN 0.751 nan 8.150 nan 0.000 0.399 1131 S N -0.063 115.470 115.700 -0.278 0.000 2.693 1131 S HA 0.734 5.205 4.470 0.001 0.000 0.276 1131 S C -0.131 174.277 174.600 -0.320 0.000 1.192 1131 S CA -0.539 57.497 58.200 -0.274 0.000 0.994 1131 S CB 1.628 64.713 63.200 -0.192 0.000 1.012 1131 S HN 1.009 nan 8.310 nan 0.000 0.550 1132 V N 2.253 121.988 119.914 -0.298 0.000 2.595 1132 V HA 0.222 4.342 4.120 0.001 0.000 0.269 1132 V C -0.355 175.730 176.094 -0.014 0.000 0.982 1132 V CA -0.596 61.596 62.300 -0.180 0.000 0.873 1132 V CB 1.129 32.794 31.823 -0.263 0.000 1.051 1132 V HN 0.670 nan 8.190 nan 0.000 0.466 1133 V N 2.237 122.176 119.914 0.040 0.000 3.051 1133 V HA 0.367 4.487 4.120 0.001 0.000 0.306 1133 V C 0.339 176.533 176.094 0.167 0.000 1.083 1133 V CA -0.095 62.216 62.300 0.019 0.000 1.104 1133 V CB 1.578 33.295 31.823 -0.176 0.000 1.027 1133 V HN 0.928 nan 8.190 nan 0.000 0.483 1134 c N 4.289 122.843 118.600 -0.075 0.000 2.716 1134 c HA 0.625 5.196 4.570 0.001 0.000 0.366 1134 c C -1.090 172.835 174.090 -0.275 0.000 1.073 1134 c CA -0.848 55.443 56.329 -0.063 0.000 1.260 1134 c CB -0.013 42.477 42.510 -0.033 0.000 1.755 1134 c HN 0.641 nan 8.230 nan 0.000 0.475 1135 F N 5.375 125.444 119.950 0.197 0.000 2.450 1135 F HA 0.772 5.300 4.527 0.001 0.000 0.332 1135 F C -0.065 175.780 175.800 0.076 0.000 1.093 1135 F CA -0.856 57.227 58.000 0.140 0.000 1.003 1135 F CB 1.565 40.687 39.000 0.203 0.000 1.151 1135 F HN 0.280 nan 8.300 nan 0.000 0.474 1136 L N 4.705 126.088 121.223 0.267 0.000 2.442 1136 L HA 0.386 4.727 4.340 0.001 0.000 0.261 1136 L C -0.599 176.509 176.870 0.396 0.000 1.000 1136 L CA -0.376 54.570 54.840 0.177 0.000 0.882 1136 L CB 0.582 42.595 42.059 -0.076 0.000 1.207 1136 L HN 0.489 nan 8.230 nan 0.000 0.443 1137 N N 1.609 120.520 118.700 0.352 0.000 2.477 1137 N HA 0.344 5.085 4.740 0.001 0.000 0.284 1137 N C -0.440 175.277 175.510 0.344 0.000 1.182 1137 N CA -0.913 52.327 53.050 0.316 0.000 0.949 1137 N CB 0.890 39.476 38.487 0.165 0.000 1.204 1137 N HN 0.419 nan 8.380 nan 0.000 0.526 1138 N N -0.060 118.743 118.700 0.173 0.000 2.664 1138 N HA -0.225 4.515 4.740 0.001 0.000 0.296 1138 N C -1.331 174.322 175.510 0.237 0.000 1.153 1138 N CA 0.781 53.897 53.050 0.109 0.000 0.765 1138 N CB -1.488 37.057 38.487 0.097 0.000 0.962 1138 N HN 0.475 nan 8.380 nan 0.000 0.564 1139 F N -1.698 118.374 119.950 0.203 0.000 2.619 1139 F HA 0.753 5.280 4.527 0.001 0.000 0.308 1139 F C -1.040 174.989 175.800 0.381 0.000 1.097 1139 F CA -1.536 56.616 58.000 0.255 0.000 0.953 1139 F CB 1.359 40.430 39.000 0.119 0.000 1.287 1139 F HN 0.077 nan 8.300 nan 0.000 0.446 1140 Y N 2.708 123.277 120.300 0.449 0.000 2.477 1140 Y HA 0.750 5.300 4.550 0.001 0.000 0.347 1140 Y C -2.970 173.252 175.900 0.536 0.000 0.981 1140 Y CA -2.358 55.970 58.100 0.380 0.000 1.033 1140 Y CB 3.084 41.682 38.460 0.230 0.000 1.245 1140 Y HN 0.438 nan 8.280 nan 0.000 0.455 1141 P HA 0.262 nan 4.420 nan 0.000 0.287 1141 P C -0.377 176.742 177.300 -0.302 0.000 1.296 1141 P CA -0.431 62.266 63.100 -0.673 0.000 0.811 1141 P CB 0.962 32.387 31.700 -0.458 0.000 1.211 1142 K N -0.746 119.221 120.400 -0.723 0.000 2.211 1142 K HA -0.099 4.221 4.320 0.001 0.000 0.204 1142 K C -0.371 176.131 176.600 -0.163 0.000 1.047 1142 K CA 1.315 57.180 56.287 -0.704 0.000 0.935 1142 K CB -1.020 30.816 32.500 -1.107 0.000 0.728 1142 K HN 0.263 nan 8.250 nan 0.000 0.452 1143 D N 1.707 122.039 120.400 -0.113 0.000 2.479 1143 D HA 0.089 4.730 4.640 0.001 0.000 0.257 1143 D C -0.389 175.944 176.300 0.056 0.000 1.230 1143 D CA 0.607 54.597 54.000 -0.016 0.000 0.912 1143 D CB 0.281 41.091 40.800 0.018 0.000 1.130 1143 D HN 0.209 nan 8.370 nan 0.000 0.515 1144 I N 1.967 122.553 120.570 0.026 0.000 3.191 1144 I HA 0.455 4.625 4.170 0.001 0.000 0.313 1144 I C -1.467 174.652 176.117 0.004 0.000 1.193 1144 I CA -0.821 60.430 61.300 -0.082 0.000 0.968 1144 I CB 2.410 40.287 38.000 -0.205 0.000 1.262 1144 I HN 0.180 nan 8.210 nan 0.000 0.456 1145 N N 3.114 121.783 118.700 -0.052 0.000 2.932 1145 N HA 0.432 5.173 4.740 0.001 0.000 0.242 1145 N C -1.730 173.748 175.510 -0.053 0.000 1.351 1145 N CA -0.340 52.709 53.050 -0.002 0.000 0.785 1145 N CB 0.952 39.445 38.487 0.010 0.000 1.501 1145 N HN 0.310 nan 8.380 nan 0.000 0.584 1146 V N 2.084 121.964 119.914 -0.057 0.000 3.051 1146 V HA 0.366 4.486 4.120 0.001 0.000 0.306 1146 V C 0.449 176.478 176.094 -0.109 0.000 1.083 1146 V CA -0.114 62.099 62.300 -0.145 0.000 1.104 1146 V CB 1.342 33.056 31.823 -0.181 0.000 1.027 1146 V HN 0.608 nan 8.190 nan 0.000 0.483 1147 K N 2.160 122.439 120.400 -0.203 0.000 2.731 1147 K HA 0.241 4.561 4.320 0.001 0.000 0.257 1147 K C -1.601 174.905 176.600 -0.158 0.000 1.032 1147 K CA -0.511 55.715 56.287 -0.103 0.000 0.983 1147 K CB 0.772 33.234 32.500 -0.064 0.000 1.248 1147 K HN 0.626 nan 8.250 nan 0.000 0.484 1148 W N 3.350 124.646 121.300 -0.007 0.000 2.170 1148 W HA 0.279 4.940 4.660 0.001 0.000 0.336 1148 W C 0.045 176.555 176.519 -0.014 0.000 1.283 1148 W CA -0.015 57.328 57.345 -0.003 0.000 1.224 1148 W CB 0.913 30.377 29.460 0.007 0.000 1.132 1148 W HN 0.284 nan 8.180 nan 0.000 0.571 1149 K N 3.904 124.462 120.400 0.264 0.000 2.619 1149 K HA 0.362 4.682 4.320 0.001 0.000 0.251 1149 K C -1.240 175.400 176.600 0.067 0.000 0.987 1149 K CA -0.636 55.719 56.287 0.113 0.000 0.844 1149 K CB 1.507 34.024 32.500 0.029 0.000 1.237 1149 K HN 0.304 nan 8.250 nan 0.000 0.447 1150 I N 3.185 123.739 120.570 -0.025 0.000 2.307 1150 I HA 0.115 4.285 4.170 0.001 0.000 0.289 1150 I C -0.329 175.687 176.117 -0.170 0.000 1.021 1150 I CA -0.186 60.961 61.300 -0.255 0.000 1.224 1150 I CB 0.879 38.646 38.000 -0.388 0.000 1.376 1150 I HN 0.680 nan 8.210 nan 0.000 0.470 1151 D N 5.866 126.149 120.400 -0.196 0.000 2.760 1151 D HA -0.169 4.471 4.640 0.001 0.000 0.244 1151 D C 1.100 177.367 176.300 -0.055 0.000 1.123 1151 D CA 1.356 55.297 54.000 -0.099 0.000 0.719 1151 D CB -0.662 40.125 40.800 -0.020 0.000 1.045 1151 D HN 1.101 nan 8.370 nan 0.000 0.426 1152 G N -0.934 107.834 108.800 -0.054 0.000 2.609 1152 G HA2 -0.369 3.591 3.960 0.001 0.000 0.235 1152 G HA3 -0.369 3.591 3.960 0.001 0.000 0.235 1152 G C 0.544 175.434 174.900 -0.016 0.000 1.177 1152 G CA 0.694 45.775 45.100 -0.032 0.000 0.707 1152 G HN 0.662 nan 8.290 nan 0.000 0.513 1153 S N 1.413 117.107 115.700 -0.010 0.000 2.545 1153 S HA 0.495 4.965 4.470 0.001 0.000 0.275 1153 S C 0.323 174.931 174.600 0.014 0.000 1.299 1153 S CA -0.213 57.990 58.200 0.004 0.000 1.048 1153 S CB 1.967 65.175 63.200 0.013 0.000 0.938 1153 S HN 0.604 nan 8.310 nan 0.000 0.496 1154 E N 0.804 121.019 120.200 0.025 0.000 2.410 1154 E HA 0.266 4.617 4.350 0.001 0.000 0.255 1154 E C -0.037 176.596 176.600 0.056 0.000 1.194 1154 E CA -0.323 56.106 56.400 0.049 0.000 0.955 1154 E CB 0.484 30.211 29.700 0.045 0.000 0.988 1154 E HN 0.346 nan 8.360 nan 0.000 0.461 1155 R N 0.831 121.386 120.500 0.091 0.000 2.604 1155 R HA 0.126 4.467 4.340 0.001 0.000 0.281 1155 R C -0.551 175.801 176.300 0.086 0.000 1.020 1155 R CA -0.331 55.811 56.100 0.069 0.000 0.899 1155 R CB 1.365 31.699 30.300 0.056 0.000 1.205 1155 R HN 0.519 nan 8.270 nan 0.000 0.450 1156 Q N 1.110 120.939 119.800 0.049 0.000 2.442 1156 Q HA 0.425 4.765 4.340 0.001 0.000 0.228 1156 Q C -0.407 175.616 176.000 0.037 0.000 0.902 1156 Q CA 0.755 56.591 55.803 0.055 0.000 0.933 1156 Q CB 0.547 29.311 28.738 0.043 0.000 1.071 1156 Q HN 0.578 nan 8.270 nan 0.000 0.562 1157 N N -1.783 116.921 118.700 0.007 0.000 2.545 1157 N HA 0.504 5.244 4.740 0.001 0.000 0.289 1157 N C -0.225 175.254 175.510 -0.051 0.000 1.279 1157 N CA 0.463 53.508 53.050 -0.009 0.000 0.824 1157 N CB 1.731 40.217 38.487 -0.001 0.000 1.395 1157 N HN 0.203 nan 8.380 nan 0.000 0.526 1158 G N -0.976 107.792 108.800 -0.054 0.000 2.157 1158 G HA2 -0.210 3.750 3.960 0.001 0.000 0.239 1158 G HA3 -0.210 3.750 3.960 0.001 0.000 0.239 1158 G C -0.530 174.293 174.900 -0.128 0.000 0.982 1158 G CA 0.108 45.155 45.100 -0.088 0.000 0.650 1158 G HN 0.407 nan 8.290 nan 0.000 0.527 1159 V N 1.895 121.754 119.914 -0.092 0.000 2.350 1159 V HA 0.637 4.757 4.120 0.001 0.000 0.276 1159 V C 0.572 176.652 176.094 -0.023 0.000 1.028 1159 V CA -0.413 61.838 62.300 -0.082 0.000 0.860 1159 V CB 1.289 33.114 31.823 0.003 0.000 0.990 1159 V HN 0.329 nan 8.190 nan 0.000 0.453 1160 L N 5.388 126.586 121.223 -0.043 0.000 2.334 1160 L HA 0.612 4.952 4.340 0.001 0.000 0.273 1160 L C -0.132 176.699 176.870 -0.066 0.000 1.013 1160 L CA -0.398 54.425 54.840 -0.029 0.000 0.816 1160 L CB 1.713 43.746 42.059 -0.042 0.000 1.278 1160 L HN 0.575 nan 8.230 nan 0.000 0.431 1161 N N 0.448 119.076 118.700 -0.119 0.000 2.225 1161 N HA 0.508 5.249 4.740 0.001 0.000 0.298 1161 N C -1.476 173.697 175.510 -0.562 0.000 1.076 1161 N CA -0.476 52.328 53.050 -0.410 0.000 0.792 1161 N CB 2.273 40.422 38.487 -0.563 0.000 1.498 1161 N HN 0.418 nan 8.380 nan 0.000 0.474 1162 S N 1.464 116.783 115.700 -0.635 0.000 2.594 1162 S HA 0.490 4.961 4.470 0.001 0.000 0.296 1162 S C -1.635 172.730 174.600 -0.391 0.000 1.124 1162 S CA -0.645 57.353 58.200 -0.335 0.000 1.011 1162 S CB 0.667 63.815 63.200 -0.088 0.000 1.016 1162 S HN 0.445 nan 8.310 nan 0.000 0.485 1163 W N 3.791 125.156 121.300 0.109 0.000 2.475 1163 W HA 0.307 4.968 4.660 0.001 0.000 0.317 1163 W C 0.704 177.297 176.519 0.124 0.000 1.046 1163 W CA -0.832 56.593 57.345 0.133 0.000 1.215 1163 W CB 1.484 31.010 29.460 0.110 0.000 1.335 1163 W HN 0.722 nan 8.180 nan 0.000 0.471 1164 T N -1.128 113.612 114.554 0.310 0.000 2.816 1164 T HA 0.134 4.484 4.350 0.001 0.000 0.282 1164 T C 0.169 175.012 174.700 0.238 0.000 0.993 1164 T CA -0.435 61.791 62.100 0.211 0.000 0.994 1164 T CB 1.733 70.680 68.868 0.132 0.000 1.025 1164 T HN 0.219 nan 8.240 nan 0.000 0.529 1165 D N -0.016 120.474 120.400 0.149 0.000 2.377 1165 D HA 0.080 4.720 4.640 0.001 0.000 0.245 1165 D C 0.117 176.434 176.300 0.029 0.000 1.196 1165 D CA -0.207 53.872 54.000 0.131 0.000 0.962 1165 D CB 0.784 41.629 40.800 0.075 0.000 1.127 1165 D HN 0.656 nan 8.370 nan 0.000 0.471 1166 Q N 1.470 121.230 119.800 -0.067 0.000 2.286 1166 Q HA -0.022 4.319 4.340 0.001 0.000 0.267 1166 Q C -0.328 175.526 176.000 -0.243 0.000 1.028 1166 Q CA -0.464 55.066 55.803 -0.456 0.000 0.901 1166 Q CB 0.603 29.030 28.738 -0.518 0.000 1.183 1166 Q HN 0.321 nan 8.270 nan 0.000 0.392 1167 D N 2.074 122.322 120.400 -0.252 0.000 2.629 1167 D HA -0.114 4.526 4.640 0.001 0.000 0.228 1167 D C 0.511 176.748 176.300 -0.106 0.000 1.127 1167 D CA 0.670 54.586 54.000 -0.139 0.000 0.855 1167 D CB 0.876 41.598 40.800 -0.130 0.000 1.180 1167 D HN 0.674 nan 8.370 nan 0.000 0.484 1168 S N 2.663 118.325 115.700 -0.064 0.000 2.603 1168 S HA 0.043 4.513 4.470 0.001 0.000 0.220 1168 S C 1.193 175.768 174.600 -0.042 0.000 0.967 1168 S CA 0.289 58.462 58.200 -0.045 0.000 0.920 1168 S CB 0.442 63.626 63.200 -0.027 0.000 0.773 1168 S HN 0.491 nan 8.310 nan 0.000 0.529 1169 K N 0.782 121.153 120.400 -0.049 0.000 2.410 1169 K HA 0.093 4.414 4.320 0.001 0.000 0.204 1169 K C 0.812 177.384 176.600 -0.047 0.000 1.268 1169 K CA 0.959 57.222 56.287 -0.041 0.000 0.896 1169 K CB 0.129 32.610 32.500 -0.032 0.000 1.401 1169 K HN 0.426 nan 8.250 nan 0.000 0.479 1170 D N -0.361 120.006 120.400 -0.055 0.000 2.349 1170 D HA 0.032 4.672 4.640 0.001 0.000 0.214 1170 D C 0.050 176.304 176.300 -0.077 0.000 1.063 1170 D CA 0.247 54.214 54.000 -0.055 0.000 0.847 1170 D CB 0.469 41.246 40.800 -0.039 0.000 0.933 1170 D HN -0.034 nan 8.370 nan 0.000 0.513 1171 S N -1.308 114.331 115.700 -0.101 0.000 3.270 1171 S HA -0.233 4.238 4.470 0.001 0.000 0.293 1171 S C 0.765 175.272 174.600 -0.156 0.000 1.278 1171 S CA 1.212 59.334 58.200 -0.131 0.000 1.038 1171 S CB -2.925 60.209 63.200 -0.110 0.000 1.218 1171 S HN 0.861 nan 8.310 nan 0.000 0.659 1172 T N -1.429 113.031 114.554 -0.156 0.000 2.849 1172 T HA 0.718 5.069 4.350 0.001 0.000 0.276 1172 T C -0.156 174.279 174.700 -0.441 0.000 0.971 1172 T CA -0.533 61.486 62.100 -0.135 0.000 0.949 1172 T CB 0.820 69.663 68.868 -0.041 0.000 1.093 1172 T HN 0.195 nan 8.240 nan 0.000 0.545 1173 Y N -1.064 119.029 120.300 -0.345 0.000 2.630 1173 Y HA 0.691 5.242 4.550 0.001 0.000 0.337 1173 Y C 0.395 175.934 175.900 -0.601 0.000 1.051 1173 Y CA -0.795 57.015 58.100 -0.482 0.000 1.121 1173 Y CB 2.666 40.711 38.460 -0.691 0.000 1.299 1173 Y HN 0.830 nan 8.280 nan 0.000 0.498 1174 S N 1.439 117.119 115.700 -0.034 0.000 2.547 1174 S HA 0.766 5.236 4.470 0.001 0.000 0.270 1174 S C -1.423 173.372 174.600 0.325 0.000 1.150 1174 S CA -0.938 57.399 58.200 0.229 0.000 0.850 1174 S CB 1.798 65.091 63.200 0.156 0.000 1.118 1174 S HN 0.607 nan 8.310 nan 0.000 0.461 1175 M N 0.392 120.199 119.600 0.344 0.000 2.465 1175 M HA 0.804 5.285 4.480 0.001 0.000 0.284 1175 M C -0.875 175.442 176.300 0.028 0.000 1.212 1175 M CA -0.553 54.786 55.300 0.065 0.000 0.910 1175 M CB 2.067 34.545 32.600 -0.203 0.000 1.725 1175 M HN 0.487 nan 8.290 nan 0.000 0.477 1176 S N 1.217 116.867 115.700 -0.082 0.000 2.578 1176 S HA 0.848 5.318 4.470 0.001 0.000 0.301 1176 S C -0.901 173.572 174.600 -0.211 0.000 1.091 1176 S CA -0.466 57.679 58.200 -0.091 0.000 1.032 1176 S CB 1.952 65.159 63.200 0.010 0.000 1.064 1176 S HN 0.964 nan 8.310 nan 0.000 0.508 1177 S N 1.751 117.357 115.700 -0.158 0.000 2.707 1177 S HA 0.618 5.088 4.470 0.001 0.000 0.303 1177 S C -1.131 173.536 174.600 0.111 0.000 1.132 1177 S CA -0.507 57.690 58.200 -0.005 0.000 1.046 1177 S CB 0.932 64.194 63.200 0.103 0.000 1.004 1177 S HN 0.847 nan 8.310 nan 0.000 0.483 1178 T N 4.970 119.526 114.554 0.003 0.000 2.779 1178 T HA 0.467 4.817 4.350 0.001 0.000 0.280 1178 T C -0.730 173.811 174.700 -0.265 0.000 0.987 1178 T CA -0.435 61.603 62.100 -0.104 0.000 0.966 1178 T CB 1.159 69.952 68.868 -0.125 0.000 0.933 1178 T HN 0.515 nan 8.240 nan 0.000 0.442 1179 L N 4.205 125.095 121.223 -0.555 0.000 2.297 1179 L HA 0.421 4.761 4.340 0.001 0.000 0.277 1179 L C -0.182 176.410 176.870 -0.463 0.000 1.040 1179 L CA -0.070 54.327 54.840 -0.738 0.000 0.867 1179 L CB 0.376 41.555 42.059 -1.467 0.000 1.244 1179 L HN 0.606 nan 8.230 nan 0.000 0.433 1180 T N 6.027 120.403 114.554 -0.297 0.000 2.747 1180 T HA 0.492 4.842 4.350 0.001 0.000 0.301 1180 T C 0.272 174.868 174.700 -0.173 0.000 0.952 1180 T CA -0.263 61.703 62.100 -0.222 0.000 0.983 1180 T CB 0.166 68.939 68.868 -0.157 0.000 0.930 1180 T HN 0.385 nan 8.240 nan 0.000 0.494 1181 L N 2.168 123.291 121.223 -0.167 0.000 2.421 1181 L HA 0.683 5.023 4.340 0.001 0.000 0.267 1181 L C 1.137 177.972 176.870 -0.058 0.000 1.036 1181 L CA -1.330 53.458 54.840 -0.086 0.000 0.829 1181 L CB 0.825 42.865 42.059 -0.031 0.000 1.437 1181 L HN 0.540 nan 8.230 nan 0.000 0.488 1182 T N -3.688 110.864 114.554 -0.003 0.000 2.927 1182 T HA 0.223 4.574 4.350 0.001 0.000 0.281 1182 T C 0.681 175.419 174.700 0.064 0.000 0.998 1182 T CA -0.747 61.360 62.100 0.012 0.000 1.019 1182 T CB 1.939 70.818 68.868 0.018 0.000 1.061 1182 T HN 0.647 nan 8.240 nan 0.000 0.518 1183 K N 0.280 120.717 120.400 0.061 0.000 2.009 1183 K HA -0.228 4.092 4.320 0.001 0.000 0.210 1183 K C 1.787 178.470 176.600 0.138 0.000 1.049 1183 K CA 1.876 58.233 56.287 0.118 0.000 0.929 1183 K CB -0.417 32.130 32.500 0.077 0.000 0.714 1183 K HN 0.732 nan 8.250 nan 0.000 0.440 1184 D N 0.858 121.311 120.400 0.088 0.000 2.177 1184 D HA -0.257 4.384 4.640 0.001 0.000 0.189 1184 D C 1.741 178.103 176.300 0.103 0.000 1.002 1184 D CA 1.729 55.776 54.000 0.077 0.000 0.845 1184 D CB -0.120 40.712 40.800 0.054 0.000 0.960 1184 D HN 0.422 nan 8.370 nan 0.000 0.447 1185 E N -1.605 118.663 120.200 0.113 0.000 2.268 1185 E HA -0.200 4.150 4.350 0.001 0.000 0.195 1185 E C 1.974 178.706 176.600 0.220 0.000 0.995 1185 E CA 0.394 56.879 56.400 0.142 0.000 0.836 1185 E CB -0.176 29.579 29.700 0.092 0.000 0.763 1185 E HN 0.402 nan 8.360 nan 0.000 0.491 1186 Y N 1.304 121.661 120.300 0.094 0.000 2.420 1186 Y HA 0.042 4.593 4.550 0.001 0.000 0.292 1186 Y C 1.331 177.350 175.900 0.197 0.000 1.119 1186 Y CA 1.163 59.344 58.100 0.135 0.000 1.229 1186 Y CB 0.286 38.743 38.460 -0.005 0.000 1.026 1186 Y HN 0.009 nan 8.280 nan 0.000 0.554 1187 E N 0.060 120.267 120.200 0.011 0.000 2.502 1187 E HA -0.011 4.340 4.350 0.001 0.000 0.194 1187 E C 1.029 177.620 176.600 -0.015 0.000 1.062 1187 E CA 0.124 56.480 56.400 -0.072 0.000 0.867 1187 E CB 0.028 29.734 29.700 0.009 0.000 0.888 1187 E HN 0.418 nan 8.360 nan 0.000 0.510 1188 R N 0.461 121.014 120.500 0.088 0.000 2.586 1188 R HA 0.186 4.526 4.340 0.001 0.000 0.306 1188 R C -0.377 175.921 176.300 -0.004 0.000 1.079 1188 R CA 0.079 56.221 56.100 0.070 0.000 1.083 1188 R CB 0.184 30.552 30.300 0.114 0.000 1.306 1188 R HN 0.134 nan 8.270 nan 0.000 0.567 1189 H N -2.581 116.440 119.070 -0.081 0.000 3.234 1189 H HA 0.282 4.838 4.556 0.001 0.000 0.280 1189 H C -0.003 175.239 175.328 -0.143 0.000 1.601 1189 H CA -0.666 55.302 56.048 -0.133 0.000 1.198 1189 H CB 0.764 30.397 29.762 -0.215 0.000 1.840 1189 H HN -0.060 nan 8.280 nan 0.000 0.681 1190 N N -1.801 116.858 118.700 -0.068 0.000 2.694 1190 N HA 0.023 4.763 4.740 0.001 0.000 0.353 1190 N C -0.821 174.594 175.510 -0.158 0.000 0.626 1190 N CA 0.441 53.449 53.050 -0.070 0.000 1.589 1190 N CB 0.200 38.649 38.487 -0.064 0.000 1.286 1190 N HN 0.241 nan 8.380 nan 0.000 1.715 1191 S N 1.254 116.834 115.700 -0.201 0.000 3.232 1191 S HA 0.140 4.611 4.470 0.001 0.000 0.298 1191 S C -1.074 173.323 174.600 -0.338 0.000 1.159 1191 S CA -0.015 58.060 58.200 -0.208 0.000 1.240 1191 S CB -1.286 61.834 63.200 -0.134 0.000 1.584 1191 S HN 0.273 nan 8.310 nan 0.000 0.558 1192 Y N 1.750 121.844 120.300 -0.344 0.000 2.316 1192 Y HA 0.342 4.893 4.550 0.001 0.000 0.331 1192 Y C 1.117 176.915 175.900 -0.170 0.000 1.083 1192 Y CA -0.124 57.805 58.100 -0.285 0.000 1.206 1192 Y CB 1.093 39.209 38.460 -0.574 0.000 1.195 1192 Y HN 0.264 nan 8.280 nan 0.000 0.497 1193 T N 2.686 117.332 114.554 0.153 0.000 2.952 1193 T HA 0.250 4.601 4.350 0.001 0.000 0.305 1193 T C -1.375 173.226 174.700 -0.166 0.000 1.064 1193 T CA -0.661 61.457 62.100 0.031 0.000 1.008 1193 T CB 1.086 69.932 68.868 -0.035 0.000 1.078 1193 T HN 0.716 nan 8.240 nan 0.000 0.459 1194 c N 2.919 121.302 118.600 -0.362 0.000 2.341 1194 c HA 0.725 5.295 4.570 0.001 0.000 0.338 1194 c C -0.203 173.631 174.090 -0.426 0.000 1.257 1194 c CA -0.174 55.699 56.329 -0.760 0.000 1.883 1194 c CB -0.286 41.847 42.510 -0.630 0.000 2.334 1194 c HN 0.991 nan 8.230 nan 0.000 0.524 1195 E N 3.260 123.202 120.200 -0.431 0.000 2.281 1195 E HA 0.598 4.949 4.350 0.001 0.000 0.266 1195 E C -1.079 175.389 176.600 -0.221 0.000 0.893 1195 E CA -0.206 56.045 56.400 -0.248 0.000 0.798 1195 E CB 1.728 31.323 29.700 -0.175 0.000 1.245 1195 E HN 0.913 nan 8.360 nan 0.000 0.410 1196 A N 2.789 125.502 122.820 -0.178 0.000 2.337 1196 A HA 0.779 5.099 4.320 0.001 0.000 0.331 1196 A C -0.410 177.115 177.584 -0.098 0.000 1.137 1196 A CA -0.422 51.518 52.037 -0.161 0.000 0.807 1196 A CB 1.992 20.867 19.000 -0.208 0.000 1.250 1196 A HN 0.458 nan 8.150 nan 0.000 0.468 1197 T N 0.800 115.308 114.554 -0.075 0.000 2.887 1197 T HA 0.674 5.025 4.350 0.001 0.000 0.288 1197 T C -1.052 173.681 174.700 0.055 0.000 1.021 1197 T CA -0.139 61.954 62.100 -0.012 0.000 1.000 1197 T CB 0.672 69.536 68.868 -0.008 0.000 1.034 1197 T HN 0.722 nan 8.240 nan 0.000 0.467 1198 H N 0.806 119.842 119.070 -0.057 0.000 3.068 1198 H HA 0.244 4.800 4.556 0.001 0.000 0.342 1198 H C 0.679 176.005 175.328 -0.003 0.000 1.284 1198 H CA -0.662 55.362 56.048 -0.041 0.000 1.181 1198 H CB 1.590 31.313 29.762 -0.066 0.000 1.898 1198 H HN 0.621 nan 8.280 nan 0.000 0.540 1199 K N 0.834 121.092 120.400 -0.236 0.000 2.160 1199 K HA -0.116 4.204 4.320 0.001 0.000 0.206 1199 K C 0.978 177.416 176.600 -0.269 0.000 1.047 1199 K CA 2.167 58.311 56.287 -0.238 0.000 0.930 1199 K CB -0.196 32.179 32.500 -0.208 0.000 0.720 1199 K HN 0.580 nan 8.250 nan 0.000 0.450 1200 T N -1.329 112.943 114.554 -0.470 0.000 3.496 1200 T HA 0.086 4.437 4.350 0.001 0.000 0.253 1200 T C 0.261 174.919 174.700 -0.070 0.000 1.134 1200 T CA 0.078 62.052 62.100 -0.209 0.000 0.993 1200 T CB -0.174 68.608 68.868 -0.143 0.000 1.018 1200 T HN 0.160 nan 8.240 nan 0.000 0.571 1201 S N -0.552 115.113 115.700 -0.058 0.000 2.686 1201 S HA 0.354 4.824 4.470 0.001 0.000 0.273 1201 S C 0.909 175.501 174.600 -0.014 0.000 1.060 1201 S CA -0.024 58.165 58.200 -0.019 0.000 0.845 1201 S CB 0.668 63.869 63.200 0.000 0.000 1.086 1201 S HN 0.379 nan 8.310 nan 0.000 0.461 1202 T N 0.506 115.054 114.554 -0.009 0.000 2.852 1202 T HA 0.248 4.598 4.350 0.001 0.000 0.256 1202 T C 0.791 175.488 174.700 -0.005 0.000 1.038 1202 T CA 0.814 62.910 62.100 -0.007 0.000 1.141 1202 T CB -0.450 68.415 68.868 -0.006 0.000 0.869 1202 T HN 0.504 nan 8.240 nan 0.000 0.439 1203 S N 3.009 118.706 115.700 -0.005 0.000 2.578 1203 S HA 0.567 5.037 4.470 0.001 0.000 0.283 1203 S C -2.722 171.873 174.600 -0.008 0.000 1.195 1203 S CA -1.213 56.982 58.200 -0.007 0.000 1.050 1203 S CB 1.171 64.367 63.200 -0.008 0.000 1.012 1203 S HN 0.252 nan 8.310 nan 0.000 0.511 1204 P HA 0.187 nan 4.420 nan 0.000 0.276 1204 P C -0.368 176.912 177.300 -0.033 0.000 1.235 1204 P CA -0.534 62.550 63.100 -0.026 0.000 0.772 1204 P CB 0.123 31.800 31.700 -0.038 0.000 0.871 1205 I N 2.360 122.909 120.570 -0.036 0.000 2.581 1205 I HA 0.099 4.270 4.170 0.001 0.000 0.285 1205 I C -0.200 175.878 176.117 -0.066 0.000 1.129 1205 I CA -0.232 61.044 61.300 -0.039 0.000 1.397 1205 I CB -0.498 37.482 38.000 -0.033 0.000 1.399 1205 I HN -0.005 nan 8.210 nan 0.000 0.537 1206 V N 7.003 126.883 119.914 -0.056 0.000 2.350 1206 V HA 0.395 4.516 4.120 0.001 0.000 0.285 1206 V C 0.281 176.340 176.094 -0.058 0.000 1.014 1206 V CA -0.715 61.543 62.300 -0.070 0.000 0.831 1206 V CB 1.342 33.132 31.823 -0.055 0.000 1.000 1206 V HN 0.603 nan 8.190 nan 0.000 0.433 1207 K N 3.370 123.724 120.400 -0.077 0.000 2.221 1207 K HA 0.818 5.138 4.320 0.001 0.000 0.258 1207 K C -0.359 176.231 176.600 -0.017 0.000 0.944 1207 K CA -0.232 56.027 56.287 -0.047 0.000 0.823 1207 K CB 2.281 34.741 32.500 -0.067 0.000 1.113 1207 K HN 0.867 nan 8.250 nan 0.000 0.431 1208 S N 1.196 116.923 115.700 0.044 0.000 2.596 1208 S HA 0.772 5.242 4.470 0.001 0.000 0.270 1208 S C -0.912 173.817 174.600 0.214 0.000 1.155 1208 S CA -1.075 57.186 58.200 0.102 0.000 0.827 1208 S CB 1.139 64.350 63.200 0.019 0.000 1.130 1208 S HN 0.513 nan 8.310 nan 0.000 0.467 1209 F N -0.834 119.174 119.950 0.096 0.000 2.613 1209 F HA 0.775 5.302 4.527 0.001 0.000 0.310 1209 F C -1.476 174.420 175.800 0.159 0.000 1.085 1209 F CA -0.968 57.094 58.000 0.104 0.000 0.945 1209 F CB 1.414 40.472 39.000 0.097 0.000 1.298 1209 F HN 0.481 nan 8.300 nan 0.000 0.455 1210 N N 2.684 121.506 118.700 0.203 0.000 2.446 1210 N HA 0.266 5.007 4.740 0.001 0.000 0.265 1210 N C 0.668 176.315 175.510 0.228 0.000 0.975 1210 N CA -0.615 52.489 53.050 0.091 0.000 0.928 1210 N CB 2.154 40.678 38.487 0.062 0.000 1.160 1210 N HN 0.859 nan 8.380 nan 0.000 0.495 1211 R N 1.773 122.397 120.500 0.207 0.000 2.228 1211 R HA -0.204 4.136 4.340 0.001 0.000 0.264 1211 R C -0.286 176.118 176.300 0.173 0.000 1.179 1211 R CA 1.614 57.857 56.100 0.238 0.000 0.998 1211 R CB -0.050 30.267 30.300 0.029 0.000 0.885 1211 R HN 0.442 nan 8.270 nan 0.000 0.466 1212 N N 2.023 120.791 118.700 0.114 0.000 3.103 1212 N HA -0.005 4.735 4.740 0.001 0.000 0.305 1212 N C -0.748 174.828 175.510 0.111 0.000 1.232 1212 N CA 0.145 53.246 53.050 0.084 0.000 1.190 1212 N CB 0.265 38.782 38.487 0.050 0.000 1.461 1212 N HN 0.337 nan 8.380 nan 0.000 0.538 1213 E N 0.000 120.284 120.200 0.141 0.000 2.725 1213 E HA 0.000 4.350 4.350 0.001 0.000 0.291 1213 E CA 0.000 56.481 56.400 0.135 0.000 0.976 1213 E CB 0.000 29.775 29.700 0.124 0.000 0.812 1213 E HN 0.000 nan 8.360 nan 0.000 0.440