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_R DATA FIRST_RESID 1001 DATA SEQUENCE EVQLVESGAE VKKPGSSVKV ScKASGDTFI RYSFTWVRQA PGQGLEWMGR DATA SEQUENCE ITILDVAHYA PHLQGRVTIT ADKSTSTVYL ELRSDDTAVY FcAGVYEGEL DATA SEQUENCE KHWGQGTLVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1001 E C 0.000 176.553 176.600 -0.079 0.000 1.382 1001 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 1001 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 1002 V N 2.246 122.061 119.914 -0.164 0.000 2.557 1002 V HA 0.039 4.156 4.120 -0.004 0.000 0.301 1002 V C 0.167 176.141 176.094 -0.200 0.000 1.026 1002 V CA 0.609 62.724 62.300 -0.308 0.000 1.137 1002 V CB 0.122 31.500 31.823 -0.741 0.000 0.917 1002 V HN 0.340 nan 8.190 nan 0.000 0.484 1003 Q N 4.783 124.508 119.800 -0.126 0.000 2.331 1003 Q HA 0.598 4.936 4.340 -0.004 0.000 0.272 1003 Q C -1.278 174.715 176.000 -0.011 0.000 1.062 1003 Q CA -0.587 55.195 55.803 -0.035 0.000 0.806 1003 Q CB 3.027 31.755 28.738 -0.018 0.000 1.312 1003 Q HN 0.626 nan 8.270 nan 0.000 0.431 1004 L N 1.928 123.172 121.223 0.034 0.000 2.343 1004 L HA 0.616 4.954 4.340 -0.004 0.000 0.278 1004 L C -0.638 176.256 176.870 0.040 0.000 0.996 1004 L CA -1.003 53.860 54.840 0.039 0.000 0.831 1004 L CB 1.897 43.997 42.059 0.068 0.000 1.232 1004 L HN 0.227 nan 8.230 nan 0.000 0.413 1005 V N 2.289 122.212 119.914 0.013 0.000 2.409 1005 V HA 0.386 4.503 4.120 -0.004 0.000 0.291 1005 V C -0.053 176.054 176.094 0.020 0.000 1.020 1005 V CA -0.750 61.563 62.300 0.022 0.000 0.848 1005 V CB 1.683 33.510 31.823 0.007 0.000 0.990 1005 V HN 0.700 nan 8.190 nan 0.000 0.430 1006 E N 1.916 122.147 120.200 0.051 0.000 2.250 1006 E HA 0.511 4.859 4.350 -0.004 0.000 0.265 1006 E C 0.163 176.799 176.600 0.060 0.000 1.033 1006 E CA -0.469 55.979 56.400 0.079 0.000 0.888 1006 E CB 1.632 31.409 29.700 0.128 0.000 1.151 1006 E HN 0.829 nan 8.360 nan 0.000 0.412 1007 S N 0.161 115.902 115.700 0.067 0.000 2.617 1007 S HA 0.322 4.790 4.470 -0.004 0.000 0.259 1007 S C 0.680 175.303 174.600 0.038 0.000 1.301 1007 S CA -0.529 57.696 58.200 0.042 0.000 0.984 1007 S CB 0.899 64.124 63.200 0.041 0.000 0.954 1007 S HN 0.585 nan 8.310 nan 0.000 0.572 1008 G N -0.255 108.558 108.800 0.021 0.000 2.553 1008 G HA2 0.531 4.488 3.960 -0.004 0.000 0.278 1008 G HA3 0.531 4.488 3.960 -0.004 0.000 0.278 1008 G C 0.246 175.151 174.900 0.007 0.000 1.349 1008 G CA -0.589 44.518 45.100 0.012 0.000 1.037 1008 G HN 1.238 nan 8.290 nan 0.000 0.508 1009 A N -0.960 121.858 122.820 -0.003 0.000 2.466 1009 A HA 0.514 4.831 4.320 -0.004 0.000 0.238 1009 A C 0.254 177.832 177.584 -0.010 0.000 1.074 1009 A CA 0.303 52.335 52.037 -0.008 0.000 0.774 1009 A CB 0.229 19.214 19.000 -0.025 0.000 1.015 1009 A HN 0.529 nan 8.150 nan 0.000 0.498 1010 E N -0.164 120.033 120.200 -0.006 0.000 2.367 1010 E HA 0.569 4.917 4.350 -0.004 0.000 0.273 1010 E C -1.709 174.897 176.600 0.010 0.000 0.903 1010 E CA -0.609 55.789 56.400 -0.004 0.000 0.764 1010 E CB 2.210 31.900 29.700 -0.018 0.000 1.252 1010 E HN 0.329 nan 8.360 nan 0.000 0.446 1011 V N 2.922 122.852 119.914 0.026 0.000 2.568 1011 V HA 0.236 4.354 4.120 -0.004 0.000 0.276 1011 V C -0.505 175.644 176.094 0.091 0.000 1.002 1011 V CA -0.890 61.454 62.300 0.073 0.000 0.879 1011 V CB 1.268 33.132 31.823 0.068 0.000 1.040 1011 V HN 0.408 nan 8.190 nan 0.000 0.457 1012 K N 2.750 123.202 120.400 0.085 0.000 2.185 1012 K HA 0.709 5.026 4.320 -0.004 0.000 0.240 1012 K C -0.465 176.184 176.600 0.080 0.000 0.983 1012 K CA -0.805 55.519 56.287 0.060 0.000 0.873 1012 K CB 2.189 34.703 32.500 0.023 0.000 1.118 1012 K HN 0.429 nan 8.250 nan 0.000 0.441 1013 K N 1.152 121.582 120.400 0.050 0.000 2.123 1013 K HA 0.391 4.708 4.320 -0.004 0.000 0.248 1013 K C -2.457 174.157 176.600 0.024 0.000 0.969 1013 K CA -1.975 54.335 56.287 0.039 0.000 0.882 1013 K CB 0.767 33.279 32.500 0.021 0.000 1.080 1013 K HN 0.206 nan 8.250 nan 0.000 0.441 1014 P HA -0.100 nan 4.420 nan 0.000 0.262 1014 P C 0.481 177.784 177.300 0.004 0.000 1.182 1014 P CA 1.215 64.322 63.100 0.011 0.000 0.761 1014 P CB 0.371 32.074 31.700 0.004 0.000 0.795 1015 G N 1.814 110.615 108.800 0.002 0.000 2.241 1015 G HA2 -0.269 3.688 3.960 -0.004 0.000 0.244 1015 G HA3 -0.269 3.688 3.960 -0.004 0.000 0.244 1015 G C 0.670 175.563 174.900 -0.010 0.000 0.998 1015 G CA 0.384 45.481 45.100 -0.005 0.000 0.621 1015 G HN 0.748 nan 8.290 nan 0.000 0.519 1016 S N -0.467 115.228 115.700 -0.008 0.000 2.602 1016 S HA 0.718 5.185 4.470 -0.004 0.000 0.257 1016 S C 0.406 174.990 174.600 -0.027 0.000 1.250 1016 S CA 0.847 59.038 58.200 -0.015 0.000 0.986 1016 S CB 1.584 64.780 63.200 -0.007 0.000 1.040 1016 S HN 1.855 nan 8.310 nan 0.000 0.562 1017 S N -1.506 114.172 115.700 -0.038 0.000 2.541 1017 S HA 0.622 5.089 4.470 -0.004 0.000 0.271 1017 S C -1.394 173.162 174.600 -0.073 0.000 1.133 1017 S CA -0.539 57.626 58.200 -0.059 0.000 0.876 1017 S CB 1.476 64.638 63.200 -0.062 0.000 1.105 1017 S HN 1.338 nan 8.310 nan 0.000 0.470 1018 V N 3.443 123.291 119.914 -0.110 0.000 2.823 1018 V HA 0.791 4.908 4.120 -0.004 0.000 0.312 1018 V C -1.229 174.764 176.094 -0.168 0.000 1.072 1018 V CA -0.646 61.576 62.300 -0.130 0.000 0.937 1018 V CB 1.943 33.670 31.823 -0.159 0.000 1.013 1018 V HN 1.001 nan 8.190 nan 0.000 0.430 1019 K N 4.493 124.810 120.400 -0.137 0.000 2.502 1019 K HA 0.721 5.039 4.320 -0.004 0.000 0.254 1019 K C -1.608 174.931 176.600 -0.102 0.000 0.947 1019 K CA -0.514 55.696 56.287 -0.129 0.000 0.834 1019 K CB 1.969 34.423 32.500 -0.076 0.000 1.112 1019 K HN 0.600 nan 8.250 nan 0.000 0.427 1020 V N 2.932 122.733 119.914 -0.189 0.000 2.532 1020 V HA 0.400 4.518 4.120 -0.004 0.000 0.295 1020 V C -0.060 176.030 176.094 -0.006 0.000 1.041 1020 V CA -0.599 61.623 62.300 -0.131 0.000 0.926 1020 V CB 1.576 33.235 31.823 -0.274 0.000 0.992 1020 V HN 0.936 nan 8.190 nan 0.000 0.457 1021 S N 2.667 118.406 115.700 0.064 0.000 2.578 1021 S HA 0.679 5.147 4.470 -0.004 0.000 0.301 1021 S C -0.732 173.889 174.600 0.035 0.000 1.091 1021 S CA -0.707 57.458 58.200 -0.058 0.000 1.032 1021 S CB 1.735 64.907 63.200 -0.047 0.000 1.064 1021 S HN 0.929 nan 8.310 nan 0.000 0.508 1022 c N 3.001 121.542 118.600 -0.098 0.000 2.679 1022 c HA 0.571 5.139 4.570 -0.004 0.000 0.354 1022 c C -0.616 173.368 174.090 -0.176 0.000 1.067 1022 c CA -0.553 55.747 56.329 -0.049 0.000 1.317 1022 c CB -0.099 42.406 42.510 -0.009 0.000 1.843 1022 c HN 1.092 nan 8.230 nan 0.000 0.459 1023 K N 4.122 124.442 120.400 -0.133 0.000 2.201 1023 K HA 0.726 5.044 4.320 -0.004 0.000 0.278 1023 K C -0.240 176.306 176.600 -0.091 0.000 1.027 1023 K CA -0.043 56.156 56.287 -0.147 0.000 0.909 1023 K CB 1.139 33.569 32.500 -0.116 0.000 1.062 1023 K HN 0.822 nan 8.250 nan 0.000 0.465 1024 A N 2.952 125.728 122.820 -0.074 0.000 2.303 1024 A HA 0.509 4.826 4.320 -0.004 0.000 0.320 1024 A C -0.819 176.776 177.584 0.018 0.000 1.192 1024 A CA -0.627 51.422 52.037 0.020 0.000 0.821 1024 A CB 0.966 20.056 19.000 0.150 0.000 1.188 1024 A HN 0.785 nan 8.150 nan 0.000 0.492 1025 S N 0.913 116.602 115.700 -0.018 0.000 2.632 1025 S HA 0.869 5.336 4.470 -0.004 0.000 0.289 1025 S C 0.507 175.077 174.600 -0.051 0.000 1.115 1025 S CA 0.019 58.204 58.200 -0.025 0.000 0.889 1025 S CB 1.601 64.781 63.200 -0.032 0.000 1.116 1025 S HN 2.484 nan 8.310 nan 0.000 0.486 1026 G N 0.011 108.791 108.800 -0.034 0.000 2.253 1026 G HA2 0.029 3.987 3.960 -0.004 0.000 0.209 1026 G HA3 0.029 3.987 3.960 -0.004 0.000 0.209 1026 G C -0.398 174.487 174.900 -0.025 0.000 0.997 1026 G CA 0.298 45.371 45.100 -0.045 0.000 0.640 1026 G HN 1.099 nan 8.290 nan 0.000 0.496 1027 D N -0.725 119.676 120.400 0.002 0.000 2.694 1027 D HA 0.417 5.055 4.640 -0.004 0.000 0.260 1027 D C 0.045 176.461 176.300 0.194 0.000 1.250 1027 D CA 0.421 54.481 54.000 0.099 0.000 0.763 1027 D CB 0.324 41.221 40.800 0.161 0.000 1.311 1027 D HN 0.125 nan 8.370 nan 0.000 0.420 1028 T N 2.650 117.364 114.554 0.267 0.000 2.656 1028 T HA -0.032 4.316 4.350 -0.004 0.000 0.263 1028 T C 1.244 176.199 174.700 0.424 0.000 1.017 1028 T CA 0.225 62.504 62.100 0.299 0.000 1.216 1028 T CB -0.431 68.596 68.868 0.266 0.000 0.989 1028 T HN 0.317 nan 8.240 nan 0.000 0.507 1029 F N 4.484 124.556 119.950 0.203 0.000 2.126 1029 F HA -0.140 4.385 4.527 -0.003 0.000 0.299 1029 F C 1.949 177.950 175.800 0.334 0.000 1.096 1029 F CA 1.488 59.630 58.000 0.236 0.000 1.255 1029 F CB -0.332 38.740 39.000 0.121 0.000 0.997 1029 F HN 0.728 nan 8.300 nan 0.000 0.479 1030 I N -1.666 119.091 120.570 0.312 0.000 2.916 1030 I HA -0.096 4.072 4.170 -0.004 0.000 0.267 1030 I C 1.716 177.887 176.117 0.090 0.000 1.263 1030 I CA 1.037 62.436 61.300 0.164 0.000 1.471 1030 I CB -0.620 37.481 38.000 0.167 0.000 1.089 1030 I HN 0.018 nan 8.210 nan 0.000 0.468 1031 R N -0.207 120.387 120.500 0.156 0.000 2.320 1031 R HA 0.228 4.565 4.340 -0.004 0.000 0.211 1031 R C -0.708 175.425 176.300 -0.278 0.000 0.931 1031 R CA 0.089 56.155 56.100 -0.056 0.000 1.071 1031 R CB 0.071 30.407 30.300 0.060 0.000 1.025 1031 R HN 0.339 nan 8.270 nan 0.000 0.495 1032 Y N -0.754 119.450 120.300 -0.161 0.000 2.598 1032 Y HA 0.302 4.849 4.550 -0.003 0.000 0.340 1032 Y C 0.326 175.968 175.900 -0.430 0.000 1.038 1032 Y CA -1.165 56.729 58.100 -0.343 0.000 1.100 1032 Y CB 1.922 40.075 38.460 -0.512 0.000 1.281 1032 Y HN -0.166 nan 8.280 nan 0.000 0.488 1033 S N 0.746 116.212 115.700 -0.391 0.000 2.526 1033 S HA 0.830 5.297 4.470 -0.004 0.000 0.293 1033 S C -1.471 172.805 174.600 -0.540 0.000 1.092 1033 S CA -0.690 57.348 58.200 -0.269 0.000 0.980 1033 S CB 1.023 64.142 63.200 -0.135 0.000 1.048 1033 S HN 0.342 nan 8.310 nan 0.000 0.483 1034 F N 0.627 120.514 119.950 -0.104 0.000 2.522 1034 F HA 0.692 5.217 4.527 -0.003 0.000 0.324 1034 F C 0.637 176.323 175.800 -0.191 0.000 1.077 1034 F CA -0.477 57.418 58.000 -0.175 0.000 0.944 1034 F CB 2.584 41.465 39.000 -0.197 0.000 1.175 1034 F HN 0.595 nan 8.300 nan 0.000 0.468 1035 T N 0.478 114.925 114.554 -0.179 0.000 2.907 1035 T HA 0.409 4.757 4.350 -0.004 0.000 0.292 1035 T C -1.639 172.787 174.700 -0.458 0.000 1.043 1035 T CA -0.702 61.247 62.100 -0.251 0.000 1.003 1035 T CB 1.152 69.899 68.868 -0.200 0.000 1.084 1035 T HN 0.426 nan 8.240 nan 0.000 0.483 1036 W N 1.298 122.456 121.300 -0.236 0.000 2.532 1036 W HA 0.660 5.317 4.660 -0.005 0.000 0.321 1036 W C -1.073 175.368 176.519 -0.130 0.000 1.037 1036 W CA -0.592 56.689 57.345 -0.107 0.000 1.220 1036 W CB 1.526 30.965 29.460 -0.035 0.000 1.361 1036 W HN 0.328 nan 8.180 nan 0.000 0.468 1037 V N 4.747 124.801 119.914 0.233 0.000 2.531 1037 V HA 0.531 4.648 4.120 -0.004 0.000 0.301 1037 V C 0.008 176.293 176.094 0.318 0.000 1.034 1037 V CA -1.210 61.240 62.300 0.250 0.000 0.865 1037 V CB 1.455 33.464 31.823 0.311 0.000 0.995 1037 V HN 0.610 nan 8.190 nan 0.000 0.424 1038 R N 3.334 123.915 120.500 0.135 0.000 2.705 1038 R HA 0.845 5.183 4.340 -0.004 0.000 0.246 1038 R C -0.577 175.737 176.300 0.024 0.000 1.142 1038 R CA -0.872 55.136 56.100 -0.154 0.000 1.114 1038 R CB 1.364 31.391 30.300 -0.455 0.000 1.256 1038 R HN 0.614 nan 8.270 nan 0.000 0.536 1039 Q N 0.542 120.305 119.800 -0.063 0.000 2.643 1039 Q HA 0.325 4.663 4.340 -0.004 0.000 0.225 1039 Q C -1.670 174.337 176.000 0.011 0.000 0.786 1039 Q CA -0.375 55.461 55.803 0.055 0.000 0.953 1039 Q CB 1.735 30.596 28.738 0.204 0.000 1.517 1039 Q HN 0.891 nan 8.270 nan 0.000 0.457 1040 A N 4.729 127.558 122.820 0.015 0.000 2.466 1040 A HA 0.488 4.806 4.320 -0.004 0.000 0.238 1040 A C -2.156 175.463 177.584 0.059 0.000 1.074 1040 A CA -0.779 51.279 52.037 0.035 0.000 0.774 1040 A CB -0.185 18.843 19.000 0.047 0.000 1.015 1040 A HN 0.572 nan 8.150 nan 0.000 0.498 1041 P HA 0.106 nan 4.420 nan 0.000 0.262 1041 P C 0.972 178.318 177.300 0.077 0.000 1.182 1041 P CA 1.587 64.736 63.100 0.082 0.000 0.761 1041 P CB 0.557 32.319 31.700 0.103 0.000 0.795 1042 G N 1.622 110.465 108.800 0.072 0.000 2.245 1042 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.264 1042 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.264 1042 G C 0.424 175.356 174.900 0.054 0.000 0.985 1042 G CA 0.357 45.494 45.100 0.062 0.000 0.625 1042 G HN 0.542 nan 8.290 nan 0.000 0.536 1043 Q N 0.281 120.115 119.800 0.056 0.000 2.179 1043 Q HA 0.678 5.015 4.340 -0.004 0.000 0.174 1043 Q C 1.167 177.198 176.000 0.052 0.000 1.044 1043 Q CA 0.459 56.293 55.803 0.050 0.000 1.105 1043 Q CB 0.124 28.893 28.738 0.050 0.000 1.213 1043 Q HN 0.571 nan 8.270 nan 0.000 0.574 1044 G N -0.972 107.858 108.800 0.051 0.000 2.671 1044 G HA2 0.577 4.534 3.960 -0.004 0.000 0.275 1044 G HA3 0.577 4.534 3.960 -0.004 0.000 0.275 1044 G C -0.876 174.070 174.900 0.076 0.000 1.368 1044 G CA -0.772 44.360 45.100 0.052 0.000 1.044 1044 G HN 0.375 nan 8.290 nan 0.000 0.543 1045 L N -0.294 120.980 121.223 0.085 0.000 2.436 1045 L HA 0.463 4.801 4.340 -0.004 0.000 0.265 1045 L C 0.159 177.117 176.870 0.146 0.000 1.168 1045 L CA -0.096 54.825 54.840 0.135 0.000 0.815 1045 L CB 1.174 43.321 42.059 0.147 0.000 1.109 1045 L HN 0.566 nan 8.230 nan 0.000 0.462 1046 E N 1.266 121.574 120.200 0.180 0.000 2.281 1046 E HA 0.129 4.476 4.350 -0.004 0.000 0.266 1046 E C -1.635 175.117 176.600 0.254 0.000 0.893 1046 E CA -0.685 55.827 56.400 0.186 0.000 0.798 1046 E CB 1.088 30.862 29.700 0.124 0.000 1.245 1046 E HN 0.448 nan 8.360 nan 0.000 0.410 1047 W N 7.066 128.430 121.300 0.106 0.000 2.381 1047 W HA 0.106 4.764 4.660 -0.003 0.000 0.321 1047 W C 0.369 176.976 176.519 0.146 0.000 1.407 1047 W CA 0.261 57.676 57.345 0.116 0.000 1.274 1047 W CB 0.596 30.105 29.460 0.081 0.000 1.310 1047 W HN 0.716 nan 8.180 nan 0.000 0.551 1048 M N 4.466 123.920 119.600 -0.242 0.000 2.552 1048 M HA 0.299 4.776 4.480 -0.004 0.000 0.264 1048 M C 1.046 177.089 176.300 -0.428 0.000 1.159 1048 M CA 1.046 56.270 55.300 -0.127 0.000 1.176 1048 M CB 0.099 32.741 32.600 0.070 0.000 1.327 1048 M HN 0.542 nan 8.290 nan 0.000 0.481 1049 G N 0.492 108.610 108.800 -1.136 0.000 2.313 1049 G HA2 0.458 4.416 3.960 -0.004 0.000 0.296 1049 G HA3 0.458 4.416 3.960 -0.004 0.000 0.296 1049 G C -1.916 172.431 174.900 -0.921 0.000 1.356 1049 G CA -0.897 43.514 45.100 -1.149 0.000 0.833 1049 G HN 0.209 nan 8.290 nan 0.000 0.552 1050 R N -0.409 119.859 120.500 -0.387 0.000 2.566 1050 R HA 0.687 5.024 4.340 -0.004 0.000 0.271 1050 R C -1.086 175.227 176.300 0.021 0.000 1.071 1050 R CA -0.759 55.319 56.100 -0.037 0.000 0.915 1050 R CB 1.836 32.306 30.300 0.283 0.000 1.228 1050 R HN 0.784 nan 8.270 nan 0.000 0.449 1051 I N 1.164 121.767 120.570 0.055 0.000 4.520 1051 I HA 0.516 4.683 4.170 -0.004 0.000 0.203 1051 I C -0.309 175.866 176.117 0.097 0.000 1.086 1051 I CA -0.383 60.954 61.300 0.062 0.000 1.569 1051 I CB 2.192 40.245 38.000 0.087 0.000 1.336 1051 I HN 0.814 nan 8.210 nan 0.000 0.429 1052 T N -0.055 114.544 114.554 0.075 0.000 3.467 1052 T HA 0.127 4.474 4.350 -0.004 0.000 0.258 1052 T C 1.245 175.993 174.700 0.080 0.000 0.999 1052 T CA 0.571 62.720 62.100 0.080 0.000 1.148 1052 T CB -0.183 68.692 68.868 0.011 0.000 1.186 1052 T HN 0.514 nan 8.240 nan 0.000 0.401 1053 I N 1.314 121.915 120.570 0.051 0.000 2.264 1053 I HA -0.018 4.149 4.170 -0.004 0.000 0.248 1053 I C 1.578 177.726 176.117 0.053 0.000 1.111 1053 I CA 1.439 62.772 61.300 0.054 0.000 1.382 1053 I CB -0.124 37.889 38.000 0.022 0.000 1.060 1053 I HN 0.117 nan 8.210 nan 0.000 0.418 1054 L N 0.197 121.448 121.223 0.047 0.000 2.567 1054 L HA 0.120 4.457 4.340 -0.004 0.000 0.225 1054 L C 0.627 177.526 176.870 0.047 0.000 1.119 1054 L CA 0.782 55.648 54.840 0.044 0.000 0.871 1054 L CB -0.543 41.542 42.059 0.042 0.000 1.036 1054 L HN 0.358 nan 8.230 nan 0.000 0.459 1055 D N -0.260 120.176 120.400 0.060 0.000 2.723 1055 D HA -0.188 4.449 4.640 -0.004 0.000 0.236 1055 D C -0.815 175.506 176.300 0.036 0.000 1.138 1055 D CA 0.483 54.521 54.000 0.064 0.000 0.676 1055 D CB -0.906 39.932 40.800 0.065 0.000 1.069 1055 D HN -0.003 nan 8.370 nan 0.000 0.430 1056 V N 0.122 120.045 119.914 0.015 0.000 2.588 1056 V HA 0.881 4.999 4.120 -0.004 0.000 0.304 1056 V C 0.362 176.383 176.094 -0.121 0.000 1.042 1056 V CA -0.264 62.002 62.300 -0.057 0.000 0.877 1056 V CB 1.796 33.584 31.823 -0.059 0.000 0.996 1056 V HN 0.438 nan 8.190 nan 0.000 0.425 1057 A N 3.590 126.286 122.820 -0.207 0.000 2.386 1057 A HA 0.908 5.225 4.320 -0.004 0.000 0.311 1057 A C -1.118 176.183 177.584 -0.472 0.000 1.068 1057 A CA -0.499 51.370 52.037 -0.280 0.000 0.743 1057 A CB 1.005 19.863 19.000 -0.238 0.000 1.258 1057 A HN 0.971 nan 8.150 nan 0.000 0.429 1058 H N -0.383 118.573 119.070 -0.191 0.000 2.670 1058 H HA 0.740 5.293 4.556 -0.004 0.000 0.361 1058 H C -1.337 173.852 175.328 -0.231 0.000 1.169 1058 H CA -0.184 55.858 56.048 -0.010 0.000 1.198 1058 H CB 1.204 31.055 29.762 0.150 0.000 1.700 1058 H HN 0.645 nan 8.280 nan 0.000 0.542 1059 Y N -0.761 119.718 120.300 0.297 0.000 2.665 1059 Y HA 0.621 5.168 4.550 -0.005 0.000 0.336 1059 Y C 0.211 176.313 175.900 0.336 0.000 1.085 1059 Y CA -1.350 56.872 58.100 0.204 0.000 1.096 1059 Y CB 0.980 39.507 38.460 0.112 0.000 1.301 1059 Y HN 0.772 nan 8.280 nan 0.000 0.493 1060 A N 1.071 124.174 122.820 0.471 0.000 2.313 1060 A HA 0.463 4.780 4.320 -0.004 0.000 0.261 1060 A C -1.952 175.839 177.584 0.345 0.000 1.090 1060 A CA -0.939 51.367 52.037 0.449 0.000 0.807 1060 A CB -0.257 18.970 19.000 0.378 0.000 1.055 1060 A HN 0.624 nan 8.150 nan 0.000 0.492 1061 P HA -0.042 nan 4.420 nan 0.000 0.206 1061 P C 0.614 178.068 177.300 0.258 0.000 1.212 1061 P CA 1.189 64.456 63.100 0.279 0.000 0.919 1061 P CB -0.257 31.631 31.700 0.314 0.000 0.755 1062 H N -0.760 118.372 119.070 0.104 0.000 2.545 1062 H HA -0.100 4.454 4.556 -0.004 0.000 0.294 1062 H C 1.606 176.979 175.328 0.075 0.000 1.083 1062 H CA 0.717 56.814 56.048 0.081 0.000 1.204 1062 H CB -1.414 28.397 29.762 0.082 0.000 1.350 1062 H HN 0.088 nan 8.280 nan 0.000 0.582 1063 L N 0.753 122.097 121.223 0.201 0.000 2.552 1063 L HA -0.093 4.244 4.340 -0.004 0.000 0.227 1063 L C 0.584 177.484 176.870 0.051 0.000 1.146 1063 L CA 0.281 55.196 54.840 0.125 0.000 0.858 1063 L CB -0.539 41.599 42.059 0.133 0.000 0.969 1063 L HN 0.459 nan 8.230 nan 0.000 0.451 1064 Q N 0.219 120.046 119.800 0.045 0.000 2.377 1064 Q HA -0.266 4.072 4.340 -0.004 0.000 0.368 1064 Q C 0.900 176.875 176.000 -0.042 0.000 1.284 1064 Q CA 0.391 56.194 55.803 -0.001 0.000 1.172 1064 Q CB -2.165 26.570 28.738 -0.006 0.000 1.331 1064 Q HN 0.512 nan 8.270 nan 0.000 0.311 1065 G N 1.743 110.488 108.800 -0.091 0.000 2.200 1065 G HA2 -0.392 3.566 3.960 -0.004 0.000 0.268 1065 G HA3 -0.392 3.566 3.960 -0.004 0.000 0.268 1065 G C 0.770 175.584 174.900 -0.143 0.000 0.986 1065 G CA 0.802 45.813 45.100 -0.148 0.000 0.677 1065 G HN 0.672 nan 8.290 nan 0.000 0.532 1066 R N -0.875 119.561 120.500 -0.105 0.000 2.310 1066 R HA 0.340 4.677 4.340 -0.004 0.000 0.202 1066 R C 0.297 176.531 176.300 -0.110 0.000 0.933 1066 R CA 0.312 56.361 56.100 -0.085 0.000 1.054 1066 R CB 0.665 30.940 30.300 -0.041 0.000 0.985 1066 R HN 0.336 nan 8.270 nan 0.000 0.489 1067 V N 0.369 120.176 119.914 -0.177 0.000 2.680 1067 V HA 0.363 4.480 4.120 -0.004 0.000 0.309 1067 V C -0.161 175.756 176.094 -0.295 0.000 1.052 1067 V CA -0.617 61.585 62.300 -0.164 0.000 0.908 1067 V CB 2.240 34.042 31.823 -0.035 0.000 1.001 1067 V HN -0.040 nan 8.190 nan 0.000 0.431 1068 T N 5.275 119.799 114.554 -0.050 0.000 3.031 1068 T HA 0.576 4.924 4.350 -0.004 0.000 0.305 1068 T C -0.637 174.178 174.700 0.190 0.000 0.985 1068 T CA -0.142 62.008 62.100 0.084 0.000 1.008 1068 T CB 0.877 69.737 68.868 -0.014 0.000 1.005 1068 T HN 0.389 nan 8.240 nan 0.000 0.444 1069 I N 3.832 124.615 120.570 0.355 0.000 2.392 1069 I HA 0.589 4.756 4.170 -0.004 0.000 0.295 1069 I C 0.450 176.672 176.117 0.175 0.000 0.985 1069 I CA -0.428 60.974 61.300 0.170 0.000 1.221 1069 I CB 1.753 39.804 38.000 0.085 0.000 1.366 1069 I HN 0.666 nan 8.210 nan 0.000 0.467 1070 T N 2.332 117.009 114.554 0.205 0.000 2.864 1070 T HA 0.850 5.197 4.350 -0.004 0.000 0.299 1070 T C -0.907 173.964 174.700 0.284 0.000 1.166 1070 T CA -0.966 61.260 62.100 0.209 0.000 1.007 1070 T CB 2.085 71.049 68.868 0.160 0.000 1.219 1070 T HN 0.654 nan 8.240 nan 0.000 0.506 1071 A N 0.960 123.935 122.820 0.257 0.000 2.398 1071 A HA 0.674 4.991 4.320 -0.004 0.000 0.301 1071 A C -1.108 176.639 177.584 0.271 0.000 1.041 1071 A CA -0.695 51.526 52.037 0.305 0.000 0.711 1071 A CB 1.375 20.567 19.000 0.320 0.000 1.240 1071 A HN 0.899 nan 8.150 nan 0.000 0.420 1072 D N 2.845 123.381 120.400 0.227 0.000 2.473 1072 D HA 0.197 4.834 4.640 -0.004 0.000 0.226 1072 D C 0.418 176.675 176.300 -0.071 0.000 1.089 1072 D CA -0.304 53.760 54.000 0.107 0.000 0.883 1072 D CB 0.752 41.652 40.800 0.167 0.000 1.029 1072 D HN 0.566 nan 8.370 nan 0.000 0.517 1073 K N 1.116 121.531 120.400 0.025 0.000 2.519 1073 K HA -0.051 4.266 4.320 -0.004 0.000 0.196 1073 K C 1.666 178.190 176.600 -0.126 0.000 1.041 1073 K CA 0.454 56.730 56.287 -0.019 0.000 0.954 1073 K CB 0.320 32.907 32.500 0.144 0.000 0.774 1073 K HN 0.171 nan 8.250 nan 0.000 0.480 1074 S N 0.548 116.186 115.700 -0.103 0.000 2.348 1074 S HA -0.090 4.378 4.470 -0.004 0.000 0.219 1074 S C 2.136 176.653 174.600 -0.139 0.000 1.033 1074 S CA 1.646 59.795 58.200 -0.086 0.000 0.974 1074 S CB -0.102 63.072 63.200 -0.044 0.000 0.868 1074 S HN 0.548 nan 8.310 nan 0.000 0.459 1075 T N -1.485 112.969 114.554 -0.166 0.000 3.081 1075 T HA 0.235 4.583 4.350 -0.004 0.000 0.250 1075 T C 0.767 175.262 174.700 -0.340 0.000 1.100 1075 T CA 0.787 62.781 62.100 -0.178 0.000 1.038 1075 T CB -0.004 68.810 68.868 -0.090 0.000 0.962 1075 T HN 0.142 nan 8.240 nan 0.000 0.516 1076 S N 0.538 115.856 115.700 -0.637 0.000 3.586 1076 S HA -0.145 4.322 4.470 -0.004 0.000 0.309 1076 S C 0.231 174.242 174.600 -0.982 0.000 1.195 1076 S CA 0.846 58.263 58.200 -1.306 0.000 0.895 1076 S CB -1.942 60.873 63.200 -0.642 0.000 0.983 1076 S HN 0.850 nan 8.310 nan 0.000 0.563 1077 T N 1.068 115.256 114.554 -0.609 0.000 2.943 1077 T HA 0.669 5.016 4.350 -0.004 0.000 0.284 1077 T C -0.104 174.410 174.700 -0.309 0.000 1.015 1077 T CA -0.479 61.377 62.100 -0.407 0.000 1.042 1077 T CB 1.846 70.477 68.868 -0.395 0.000 1.055 1077 T HN 0.139 nan 8.240 nan 0.000 0.500 1078 V N 2.125 121.803 119.914 -0.392 0.000 2.656 1078 V HA 0.539 4.656 4.120 -0.004 0.000 0.307 1078 V C -1.378 174.572 176.094 -0.240 0.000 1.051 1078 V CA -0.870 61.321 62.300 -0.181 0.000 0.893 1078 V CB 1.438 33.121 31.823 -0.233 0.000 0.999 1078 V HN 0.806 nan 8.190 nan 0.000 0.426 1079 Y N 3.684 124.102 120.300 0.196 0.000 2.587 1079 Y HA 0.751 5.298 4.550 -0.005 0.000 0.337 1079 Y C -0.250 175.582 175.900 -0.113 0.000 1.065 1079 Y CA -1.135 57.007 58.100 0.071 0.000 1.126 1079 Y CB 1.899 40.350 38.460 -0.014 0.000 1.279 1079 Y HN 0.375 nan 8.280 nan 0.000 0.489 1080 L N 2.408 123.419 121.223 -0.353 0.000 2.476 1080 L HA 0.516 4.854 4.340 -0.004 0.000 0.269 1080 L C -1.446 175.145 176.870 -0.465 0.000 0.965 1080 L CA -0.286 54.077 54.840 -0.794 0.000 0.845 1080 L CB 1.745 42.565 42.059 -2.066 0.000 1.259 1080 L HN 0.908 nan 8.230 nan 0.000 0.403 1081 E N 4.407 124.440 120.200 -0.278 0.000 2.244 1081 E HA 0.833 5.181 4.350 -0.004 0.000 0.266 1081 E C -1.723 174.760 176.600 -0.196 0.000 0.914 1081 E CA -0.691 55.582 56.400 -0.212 0.000 0.794 1081 E CB 2.425 32.045 29.700 -0.132 0.000 1.210 1081 E HN 0.673 nan 8.360 nan 0.000 0.414 1082 L N 2.195 123.413 121.223 -0.007 0.000 2.591 1082 L HA 0.493 4.830 4.340 -0.004 0.000 0.257 1082 L C -1.070 175.816 176.870 0.026 0.000 0.935 1082 L CA -0.727 54.120 54.840 0.010 0.000 0.873 1082 L CB 2.223 44.285 42.059 0.005 0.000 1.397 1082 L HN 0.490 nan 8.230 nan 0.000 0.414 1083 R N 0.450 120.975 120.500 0.043 0.000 2.711 1083 R HA 0.510 4.847 4.340 -0.004 0.000 0.284 1083 R C 0.740 177.075 176.300 0.059 0.000 0.968 1083 R CA -0.692 55.434 56.100 0.044 0.000 0.924 1083 R CB 1.880 32.208 30.300 0.046 0.000 1.162 1083 R HN 0.583 nan 8.270 nan 0.000 0.465 1084 S N 1.345 117.075 115.700 0.050 0.000 2.381 1084 S HA -0.230 4.237 4.470 -0.004 0.000 0.230 1084 S C 1.294 175.940 174.600 0.076 0.000 1.052 1084 S CA 2.138 60.374 58.200 0.060 0.000 1.068 1084 S CB -0.277 62.944 63.200 0.035 0.000 0.918 1084 S HN 0.880 nan 8.310 nan 0.000 0.448 1085 D N 0.577 121.017 120.400 0.067 0.000 2.338 1085 D HA -0.050 4.588 4.640 -0.004 0.000 0.239 1085 D C 0.462 176.820 176.300 0.095 0.000 1.095 1085 D CA 0.320 54.364 54.000 0.074 0.000 0.888 1085 D CB -0.292 40.544 40.800 0.061 0.000 0.899 1085 D HN 0.145 nan 8.370 nan 0.000 0.525 1086 D N 0.029 120.496 120.400 0.113 0.000 2.339 1086 D HA 0.004 4.641 4.640 -0.004 0.000 0.217 1086 D C -0.059 176.365 176.300 0.206 0.000 1.050 1086 D CA 0.257 54.352 54.000 0.159 0.000 0.856 1086 D CB 0.181 41.066 40.800 0.142 0.000 0.922 1086 D HN 0.098 nan 8.370 nan 0.000 0.518 1087 T N 1.174 115.826 114.554 0.163 0.000 2.871 1087 T HA 0.444 4.792 4.350 -0.004 0.000 0.296 1087 T C 0.265 175.048 174.700 0.138 0.000 0.998 1087 T CA 0.167 62.371 62.100 0.172 0.000 1.162 1087 T CB 1.023 69.988 68.868 0.162 0.000 0.947 1087 T HN 0.167 nan 8.240 nan 0.000 0.536 1088 A N 2.894 125.800 122.820 0.142 0.000 2.410 1088 A HA 0.600 4.917 4.320 -0.004 0.000 0.300 1088 A C -1.544 176.036 177.584 -0.006 0.000 1.077 1088 A CA -0.808 51.231 52.037 0.004 0.000 0.610 1088 A CB 0.739 19.633 19.000 -0.176 0.000 1.371 1088 A HN 0.573 nan 8.150 nan 0.000 0.510 1089 V N 1.119 120.953 119.914 -0.133 0.000 2.357 1089 V HA 0.442 4.560 4.120 -0.004 0.000 0.284 1089 V C -1.225 174.670 176.094 -0.331 0.000 1.018 1089 V CA -0.207 61.989 62.300 -0.174 0.000 0.841 1089 V CB 0.612 32.283 31.823 -0.254 0.000 0.991 1089 V HN 0.646 nan 8.190 nan 0.000 0.437 1090 Y N 4.518 124.760 120.300 -0.096 0.000 2.316 1090 Y HA 0.528 5.076 4.550 -0.003 0.000 0.331 1090 Y C -0.096 175.833 175.900 0.049 0.000 1.083 1090 Y CA -0.130 58.032 58.100 0.103 0.000 1.206 1090 Y CB 0.933 39.502 38.460 0.181 0.000 1.195 1090 Y HN 0.494 nan 8.280 nan 0.000 0.497 1091 F N 2.287 122.477 119.950 0.399 0.000 2.469 1091 F HA 0.457 4.982 4.527 -0.003 0.000 0.332 1091 F C -0.092 175.652 175.800 -0.093 0.000 1.103 1091 F CA -1.133 57.023 58.000 0.260 0.000 0.979 1091 F CB 1.219 40.471 39.000 0.421 0.000 1.137 1091 F HN 0.435 nan 8.300 nan 0.000 0.463 1092 c N 3.825 122.286 118.600 -0.233 0.000 2.329 1092 c HA 0.962 5.530 4.570 -0.004 0.000 0.329 1092 c C -0.413 173.363 174.090 -0.523 0.000 1.275 1092 c CA -0.147 55.606 56.329 -0.961 0.000 1.726 1092 c CB -0.678 41.160 42.510 -1.120 0.000 2.291 1092 c HN 0.976 nan 8.230 nan 0.000 0.514 1093 A N 4.082 126.524 122.820 -0.629 0.000 2.587 1093 A HA 1.001 5.318 4.320 -0.004 0.000 0.293 1093 A C -0.391 176.950 177.584 -0.405 0.000 1.087 1093 A CA 0.092 51.741 52.037 -0.647 0.000 0.692 1093 A CB 1.455 19.603 19.000 -1.420 0.000 1.291 1093 A HN 1.866 nan 8.150 nan 0.000 0.407 1094 G N -1.338 107.258 108.800 -0.340 0.000 2.708 1094 G HA2 0.763 4.721 3.960 -0.004 0.000 0.289 1094 G HA3 0.763 4.721 3.960 -0.004 0.000 0.289 1094 G C -1.706 173.101 174.900 -0.154 0.000 1.416 1094 G CA -0.078 44.768 45.100 -0.424 0.000 0.829 1094 G HN 1.990 nan 8.290 nan 0.000 0.480 1095 V N -0.388 119.467 119.914 -0.098 0.000 2.969 1095 V HA 0.621 4.739 4.120 -0.004 0.000 0.304 1095 V C -1.646 174.430 176.094 -0.030 0.000 1.192 1095 V CA -1.057 61.279 62.300 0.059 0.000 0.962 1095 V CB 1.715 33.501 31.823 -0.063 0.000 1.045 1095 V HN 1.022 nan 8.190 nan 0.000 0.428 1096 Y N 4.333 124.446 120.300 -0.312 0.000 2.526 1096 Y HA 0.356 4.903 4.550 -0.005 0.000 0.330 1096 Y C 1.143 176.784 175.900 -0.432 0.000 1.156 1096 Y CA 0.393 57.981 58.100 -0.854 0.000 1.419 1096 Y CB 1.159 39.250 38.460 -0.614 0.000 1.250 1096 Y HN 0.763 nan 8.280 nan 0.000 0.540 1097 E N 4.146 123.804 120.200 -0.902 0.000 2.498 1097 E HA 0.279 4.626 4.350 -0.004 0.000 0.203 1097 E C 0.919 177.064 176.600 -0.758 0.000 1.013 1097 E CA 0.599 56.633 56.400 -0.610 0.000 0.927 1097 E CB 0.271 29.734 29.700 -0.395 0.000 1.012 1097 E HN 0.971 nan 8.360 nan 0.000 0.482 1098 G N 1.892 109.764 108.800 -1.548 0.000 2.500 1098 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.209 1098 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.209 1098 G C -0.440 174.081 174.900 -0.631 0.000 1.283 1098 G CA -0.592 43.904 45.100 -1.006 0.000 0.960 1098 G HN 0.129 nan 8.290 nan 0.000 0.528 1099 E N 0.419 120.495 120.200 -0.206 0.000 2.303 1099 E HA 0.251 4.599 4.350 -0.004 0.000 0.211 1099 E C 0.205 176.754 176.600 -0.086 0.000 1.223 1099 E CA -0.010 56.351 56.400 -0.065 0.000 1.344 1099 E CB -0.156 29.548 29.700 0.008 0.000 1.299 1099 E HN 0.352 nan 8.360 nan 0.000 0.441 1100 L N 1.512 122.743 121.223 0.013 0.000 2.264 1100 L HA 0.242 4.580 4.340 -0.004 0.000 0.287 1100 L C 1.158 178.052 176.870 0.041 0.000 1.039 1100 L CA -0.515 54.268 54.840 -0.095 0.000 0.829 1100 L CB 0.857 42.724 42.059 -0.319 0.000 1.211 1100 L HN -0.039 nan 8.230 nan 0.000 0.427 1101 K N 1.853 122.202 120.400 -0.086 0.000 2.099 1101 K HA 0.083 4.401 4.320 -0.004 0.000 0.203 1101 K C 0.620 177.099 176.600 -0.201 0.000 1.047 1101 K CA 1.136 57.322 56.287 -0.168 0.000 0.963 1101 K CB 0.350 32.626 32.500 -0.374 0.000 0.759 1101 K HN 0.415 nan 8.250 nan 0.000 0.451 1102 H N -0.912 118.209 119.070 0.084 0.000 2.458 1102 H HA 0.218 4.772 4.556 -0.004 0.000 0.330 1102 H C -0.779 174.564 175.328 0.025 0.000 1.111 1102 H CA -0.505 55.609 56.048 0.110 0.000 1.245 1102 H CB 0.511 30.294 29.762 0.035 0.000 1.456 1102 H HN 0.119 nan 8.280 nan 0.000 0.488 1103 W N 0.457 121.805 121.300 0.081 0.000 2.902 1103 W HA 0.519 5.176 4.660 -0.005 0.000 0.346 1103 W C 0.513 177.079 176.519 0.079 0.000 1.139 1103 W CA -0.712 56.658 57.345 0.043 0.000 1.139 1103 W CB 1.397 30.845 29.460 -0.020 0.000 1.439 1103 W HN 0.683 nan 8.180 nan 0.000 0.558 1104 G N 0.399 109.416 108.800 0.362 0.000 2.552 1104 G HA2 0.321 4.279 3.960 -0.004 0.000 0.318 1104 G HA3 0.321 4.279 3.960 -0.004 0.000 0.318 1104 G C 0.384 175.499 174.900 0.360 0.000 1.240 1104 G CA -0.444 44.811 45.100 0.259 0.000 1.002 1104 G HN 0.471 nan 8.290 nan 0.000 0.493 1105 Q N -0.345 119.603 119.800 0.246 0.000 2.436 1105 Q HA 0.227 4.565 4.340 -0.004 0.000 0.209 1105 Q C 0.847 177.000 176.000 0.255 0.000 0.965 1105 Q CA 1.045 56.993 55.803 0.242 0.000 0.910 1105 Q CB -0.276 28.543 28.738 0.134 0.000 0.980 1105 Q HN 1.832 nan 8.270 nan 0.000 0.491 1106 G N 0.213 109.106 108.800 0.154 0.000 2.719 1106 G HA2 -0.132 3.825 3.960 -0.004 0.000 0.686 1106 G HA3 -0.132 3.825 3.960 -0.004 0.000 0.686 1106 G C -0.901 173.922 174.900 -0.128 0.000 1.201 1106 G CA -0.243 44.689 45.100 -0.281 0.000 0.768 1106 G HN 0.223 nan 8.290 nan 0.000 0.629 1107 T N 1.945 116.437 114.554 -0.103 0.000 2.841 1107 T HA 0.546 4.893 4.350 -0.004 0.000 0.285 1107 T C -0.028 174.691 174.700 0.032 0.000 0.991 1107 T CA -0.474 61.637 62.100 0.019 0.000 0.966 1107 T CB 1.705 70.641 68.868 0.112 0.000 0.962 1107 T HN 1.097 nan 8.240 nan 0.000 0.438 1108 L N 4.724 125.957 121.223 0.018 0.000 2.350 1108 L HA 0.700 5.037 4.340 -0.004 0.000 0.275 1108 L C -0.943 175.977 176.870 0.083 0.000 1.099 1108 L CA -0.122 54.744 54.840 0.042 0.000 0.808 1108 L CB 0.854 42.916 42.059 0.005 0.000 1.149 1108 L HN 0.460 nan 8.230 nan 0.000 0.442 1109 V N 3.998 124.000 119.914 0.146 0.000 2.462 1109 V HA 0.374 4.492 4.120 -0.004 0.000 0.288 1109 V C -0.275 175.903 176.094 0.139 0.000 1.020 1109 V CA -0.528 61.848 62.300 0.127 0.000 0.857 1109 V CB 1.448 33.350 31.823 0.132 0.000 1.013 1109 V HN 0.860 nan 8.190 nan 0.000 0.431 1110 T N 4.491 119.106 114.554 0.101 0.000 2.749 1110 T HA 0.587 4.934 4.350 -0.004 0.000 0.287 1110 T C -0.169 174.638 174.700 0.179 0.000 0.970 1110 T CA -0.358 61.828 62.100 0.143 0.000 0.980 1110 T CB 1.558 70.478 68.868 0.088 0.000 0.924 1110 T HN 0.336 nan 8.240 nan 0.000 0.456 1111 V N 3.021 123.050 119.914 0.193 0.000 2.384 1111 V HA 0.817 4.935 4.120 -0.004 0.000 0.287 1111 V C 0.063 176.267 176.094 0.184 0.000 1.020 1111 V CA -0.495 61.903 62.300 0.163 0.000 0.850 1111 V CB 1.486 33.375 31.823 0.111 0.000 0.987 1111 V HN 0.934 nan 8.190 nan 0.000 0.436 1112 S N 2.161 117.962 115.700 0.169 0.000 2.578 1112 S HA 0.372 4.840 4.470 -0.004 0.000 0.272 1112 S C 0.772 175.340 174.600 -0.053 0.000 1.145 1112 S CA 0.192 58.424 58.200 0.054 0.000 0.835 1112 S CB 2.046 65.282 63.200 0.061 0.000 1.104 1112 S HN 1.022 nan 8.310 nan 0.000 0.458 1113 S N 1.759 117.381 115.700 -0.130 0.000 2.478 1113 S HA 0.410 4.877 4.470 -0.004 0.000 0.222 1113 S C 0.984 175.453 174.600 -0.217 0.000 1.008 1113 S CA 0.468 58.593 58.200 -0.125 0.000 0.928 1113 S CB -0.414 62.728 63.200 -0.097 0.000 0.781 1113 S HN 1.191 nan 8.310 nan 0.000 0.518 1114 A N 2.156 124.719 122.820 -0.428 0.000 2.429 1114 A HA 0.564 4.881 4.320 -0.004 0.000 0.242 1114 A C 0.572 177.855 177.584 -0.501 0.000 1.088 1114 A CA 0.038 51.732 52.037 -0.572 0.000 0.784 1114 A CB 0.054 18.469 19.000 -0.975 0.000 1.038 1114 A HN 0.792 nan 8.150 nan 0.000 0.501 1115 S N -0.130 115.432 115.700 -0.231 0.000 2.568 1115 S HA 0.580 5.048 4.470 -0.004 0.000 0.302 1115 S C -0.061 174.695 174.600 0.259 0.000 1.082 1115 S CA -0.512 57.710 58.200 0.036 0.000 1.009 1115 S CB 0.995 64.218 63.200 0.038 0.000 1.069 1115 S HN 0.763 nan 8.310 nan 0.000 0.500 1116 T N 2.596 117.392 114.554 0.403 0.000 2.867 1116 T HA 0.077 4.424 4.350 -0.004 0.000 0.290 1116 T C -0.060 174.835 174.700 0.324 0.000 1.025 1116 T CA 0.744 63.094 62.100 0.416 0.000 1.146 1116 T CB -0.374 68.621 68.868 0.212 0.000 1.024 1116 T HN 0.705 nan 8.240 nan 0.000 0.519 1117 K N 1.853 122.497 120.400 0.407 0.000 2.535 1117 K HA 0.533 4.850 4.320 -0.004 0.000 0.251 1117 K C 0.076 176.869 176.600 0.322 0.000 0.942 1117 K CA -0.769 55.694 56.287 0.292 0.000 0.798 1117 K CB 1.575 34.209 32.500 0.223 0.000 1.267 1117 K HN 0.695 nan 8.250 nan 0.000 0.434 1118 G N 3.509 112.450 108.800 0.235 0.000 2.503 1118 G HA2 0.340 4.298 3.960 -0.004 0.000 0.257 1118 G HA3 0.340 4.298 3.960 -0.004 0.000 0.257 1118 G C -2.405 172.525 174.900 0.050 0.000 1.214 1118 G CA -1.009 44.197 45.100 0.177 0.000 0.839 1118 G HN 0.462 nan 8.290 nan 0.000 0.559 1119 P HA 0.258 nan 4.420 nan 0.000 0.279 1119 P C -0.587 176.651 177.300 -0.103 0.000 1.252 1119 P CA -0.431 62.651 63.100 -0.031 0.000 0.811 1119 P CB 1.543 33.160 31.700 -0.139 0.000 1.035 1120 S N 0.501 116.108 115.700 -0.155 0.000 2.442 1120 S HA 0.358 4.826 4.470 -0.004 0.000 0.297 1120 S C 0.041 174.234 174.600 -0.678 0.000 1.131 1120 S CA -0.626 57.344 58.200 -0.384 0.000 1.092 1120 S CB 0.679 63.664 63.200 -0.358 0.000 0.998 1120 S HN 0.191 nan 8.310 nan 0.000 0.478 1121 V N 4.672 124.208 119.914 -0.631 0.000 2.394 1121 V HA 0.543 4.661 4.120 -0.004 0.000 0.282 1121 V C -0.883 174.865 176.094 -0.577 0.000 1.031 1121 V CA -0.502 61.495 62.300 -0.504 0.000 0.881 1121 V CB 0.368 32.034 31.823 -0.261 0.000 0.982 1121 V HN 0.711 nan 8.190 nan 0.000 0.451 1122 F N 5.572 125.539 119.950 0.028 0.000 2.561 1122 F HA 0.675 5.200 4.527 -0.004 0.000 0.321 1122 F C -2.279 173.553 175.800 0.053 0.000 1.065 1122 F CA -2.897 55.125 58.000 0.037 0.000 0.934 1122 F CB 2.035 41.059 39.000 0.040 0.000 1.215 1122 F HN 0.273 nan 8.300 nan 0.000 0.471 1123 P HA 0.245 nan 4.420 nan 0.000 0.290 1123 P C -0.832 176.574 177.300 0.177 0.000 1.276 1123 P CA -0.382 62.833 63.100 0.193 0.000 0.808 1123 P CB 1.834 33.630 31.700 0.160 0.000 0.966 1124 L N 2.880 124.212 121.223 0.183 0.000 2.556 1124 L HA 0.351 4.688 4.340 -0.004 0.000 0.245 1124 L C 0.885 177.823 176.870 0.113 0.000 1.174 1124 L CA -0.737 54.187 54.840 0.140 0.000 1.117 1124 L CB -0.795 41.355 42.059 0.152 0.000 1.409 1124 L HN 0.418 nan 8.230 nan 0.000 0.411 1125 A N 3.539 126.417 122.820 0.097 0.000 2.540 1125 A HA 0.407 4.724 4.320 -0.004 0.000 0.239 1125 A C -1.990 175.624 177.584 0.050 0.000 1.061 1125 A CA -0.628 51.456 52.037 0.078 0.000 0.758 1125 A CB -0.588 18.453 19.000 0.068 0.000 0.991 1125 A HN 0.443 nan 8.150 nan 0.000 0.502 1126 P HA 0.106 nan 4.420 nan 0.000 0.270 1126 P C 0.587 177.897 177.300 0.017 0.000 1.242 1126 P CA 0.223 63.331 63.100 0.014 0.000 0.768 1126 P CB 1.218 32.919 31.700 0.001 0.000 0.820 1127 S N 3.067 118.774 115.700 0.012 0.000 2.272 1127 S HA -0.034 4.433 4.470 -0.004 0.000 0.161 1127 S C 1.640 176.244 174.600 0.007 0.000 1.293 1127 S CA 1.437 59.644 58.200 0.011 0.000 2.027 1127 S CB -0.534 62.671 63.200 0.008 0.000 0.565 1127 S HN 0.443 nan 8.310 nan 0.000 0.364 1128 S N -0.195 115.507 115.700 0.004 0.000 2.510 1128 S HA 0.419 4.887 4.470 -0.004 0.000 0.230 1128 S C 0.453 175.053 174.600 -0.001 0.000 1.066 1128 S CA 0.266 58.467 58.200 0.002 0.000 0.941 1128 S CB -0.382 62.819 63.200 0.002 0.000 0.829 1128 S HN 0.608 nan 8.310 nan 0.000 0.530 1129 K N 0.403 120.801 120.400 -0.003 0.000 2.543 1129 K HA -0.092 4.225 4.320 -0.004 0.000 0.628 1129 K C -0.100 176.496 176.600 -0.006 0.000 1.930 1129 K CA 1.123 57.406 56.287 -0.007 0.000 0.936 1129 K CB -1.688 30.803 32.500 -0.015 0.000 1.663 1129 K HN 0.500 nan 8.250 nan 0.000 0.505 1130 S N -0.917 114.778 115.700 -0.008 0.000 2.715 1130 S HA 0.811 5.279 4.470 -0.004 0.000 0.307 1130 S C -1.232 173.364 174.600 -0.007 0.000 1.119 1130 S CA 0.604 58.800 58.200 -0.006 0.000 0.937 1130 S CB 1.451 64.648 63.200 -0.006 0.000 1.150 1130 S HN 0.914 nan 8.310 nan 0.000 0.521 1131 T N 1.474 116.025 114.554 -0.005 0.000 0.541 1131 T HA -0.143 4.204 4.350 -0.004 0.000 0.774 1131 T C -0.040 174.658 174.700 -0.003 0.000 0.992 1131 T CA 0.207 62.304 62.100 -0.005 0.000 4.077 1131 T CB -1.267 67.596 68.868 -0.007 0.000 2.303 1131 T HN 0.767 nan 8.240 nan 0.000 0.398 1132 S N 1.837 117.536 115.700 -0.001 0.000 3.612 1132 S HA 0.345 4.813 4.470 -0.004 0.000 0.214 1132 S C 1.661 176.261 174.600 0.001 0.000 1.178 1132 S CA 0.816 59.016 58.200 0.000 0.000 1.121 1132 S CB -0.998 62.202 63.200 0.001 0.000 1.344 1132 S HN 1.903 nan 8.310 nan 0.000 0.447 1133 G N 0.675 109.475 108.800 -0.000 0.000 2.168 1133 G HA2 -0.279 3.678 3.960 -0.004 0.000 0.257 1133 G HA3 -0.279 3.678 3.960 -0.004 0.000 0.257 1133 G C 0.760 175.661 174.900 0.001 0.000 0.997 1133 G CA 0.216 45.316 45.100 0.001 0.000 0.708 1133 G HN 0.718 nan 8.290 nan 0.000 0.520 1134 G N -1.288 107.511 108.800 -0.002 0.000 2.490 1134 G HA2 0.327 4.284 3.960 -0.004 0.000 0.211 1134 G HA3 0.327 4.284 3.960 -0.004 0.000 0.211 1134 G C 0.671 175.566 174.900 -0.009 0.000 1.159 1134 G CA 1.256 46.355 45.100 -0.002 0.000 0.819 1134 G HN 0.632 nan 8.290 nan 0.000 0.539 1135 T N 1.340 115.884 114.554 -0.016 0.000 2.767 1135 T HA 0.647 4.994 4.350 -0.004 0.000 0.288 1135 T C -0.192 174.484 174.700 -0.040 0.000 0.963 1135 T CA -0.080 62.002 62.100 -0.030 0.000 1.019 1135 T CB 1.508 70.359 68.868 -0.028 0.000 0.923 1135 T HN 0.365 nan 8.240 nan 0.000 0.468 1136 A N 2.549 125.331 122.820 -0.065 0.000 2.340 1136 A HA 0.886 5.204 4.320 -0.004 0.000 0.331 1136 A C -0.342 177.169 177.584 -0.122 0.000 1.140 1136 A CA -0.907 51.084 52.037 -0.077 0.000 0.801 1136 A CB 1.105 20.061 19.000 -0.075 0.000 1.234 1136 A HN 0.950 nan 8.150 nan 0.000 0.469 1137 A N 1.650 124.410 122.820 -0.099 0.000 2.291 1137 A HA 0.672 4.990 4.320 -0.004 0.000 0.311 1137 A C -0.926 176.588 177.584 -0.116 0.000 1.224 1137 A CA -0.265 51.704 52.037 -0.113 0.000 0.821 1137 A CB 0.169 19.140 19.000 -0.049 0.000 1.172 1137 A HN 0.661 nan 8.150 nan 0.000 0.494 1138 L N 1.482 122.580 121.223 -0.208 0.000 2.304 1138 L HA 0.979 5.317 4.340 -0.004 0.000 0.268 1138 L C 0.791 177.623 176.870 -0.063 0.000 1.010 1138 L CA 0.058 54.810 54.840 -0.146 0.000 0.813 1138 L CB 1.859 43.758 42.059 -0.267 0.000 1.315 1138 L HN 0.966 nan 8.230 nan 0.000 0.445 1139 G N -1.190 107.731 108.800 0.200 0.000 2.523 1139 G HA2 0.520 4.477 3.960 -0.004 0.000 0.291 1139 G HA3 0.520 4.477 3.960 -0.004 0.000 0.291 1139 G C -2.257 172.924 174.900 0.468 0.000 1.450 1139 G CA -0.420 44.928 45.100 0.414 0.000 0.790 1139 G HN 0.602 nan 8.290 nan 0.000 0.496 1140 c N 0.110 118.953 118.600 0.405 0.000 2.431 1140 c HA 0.623 5.190 4.570 -0.004 0.000 0.321 1140 c C -0.383 173.812 174.090 0.176 0.000 1.202 1140 c CA -0.609 55.838 56.329 0.196 0.000 1.398 1140 c CB 0.685 43.191 42.510 -0.007 0.000 2.047 1140 c HN 0.784 nan 8.230 nan 0.000 0.465 1141 L N 5.684 127.011 121.223 0.174 0.000 2.259 1141 L HA 0.537 4.874 4.340 -0.004 0.000 0.288 1141 L C -0.361 176.576 176.870 0.112 0.000 1.051 1141 L CA 0.331 55.285 54.840 0.189 0.000 0.824 1141 L CB 0.757 42.986 42.059 0.282 0.000 1.206 1141 L HN 0.512 nan 8.230 nan 0.000 0.429 1142 V N 6.553 126.524 119.914 0.095 0.000 2.284 1142 V HA 0.336 4.454 4.120 -0.004 0.000 0.260 1142 V C 0.259 176.454 176.094 0.168 0.000 1.084 1142 V CA -0.496 61.830 62.300 0.043 0.000 0.894 1142 V CB -0.171 31.655 31.823 0.006 0.000 1.119 1142 V HN 0.834 nan 8.190 nan 0.000 0.484 1143 K N 2.117 122.596 120.400 0.131 0.000 2.350 1143 K HA 0.607 4.924 4.320 -0.004 0.000 0.241 1143 K C -0.829 175.871 176.600 0.167 0.000 0.994 1143 K CA -0.875 55.526 56.287 0.190 0.000 0.839 1143 K CB 1.700 34.321 32.500 0.200 0.000 1.244 1143 K HN 0.298 nan 8.250 nan 0.000 0.443 1144 D N 1.044 121.517 120.400 0.123 0.000 3.082 1144 D HA -0.202 4.436 4.640 -0.004 0.000 0.234 1144 D C -1.294 175.090 176.300 0.140 0.000 1.159 1144 D CA 1.367 55.418 54.000 0.085 0.000 0.875 1144 D CB -1.269 39.587 40.800 0.093 0.000 0.946 1144 D HN 0.608 nan 8.370 nan 0.000 0.411 1145 Y N -0.709 119.634 120.300 0.070 0.000 2.534 1145 Y HA 0.759 5.307 4.550 -0.005 0.000 0.345 1145 Y C -1.769 174.262 175.900 0.218 0.000 1.031 1145 Y CA -1.816 56.284 58.100 0.000 0.000 1.022 1145 Y CB 1.562 39.857 38.460 -0.274 0.000 1.292 1145 Y HN 0.012 nan 8.280 nan 0.000 0.459 1146 F N 5.914 126.012 119.950 0.247 0.000 2.615 1146 F HA 0.801 5.324 4.527 -0.005 0.000 0.312 1146 F C -2.990 173.071 175.800 0.435 0.000 1.119 1146 F CA -2.048 56.133 58.000 0.303 0.000 0.979 1146 F CB 2.667 41.784 39.000 0.195 0.000 1.266 1146 F HN 0.461 nan 8.300 nan 0.000 0.444 1147 P HA 0.278 nan 4.420 nan 0.000 0.348 1147 P C -1.230 175.981 177.300 -0.149 0.000 1.286 1147 P CA -0.124 62.467 63.100 -0.850 0.000 0.781 1147 P CB 1.069 32.087 31.700 -1.136 0.000 1.688 1148 E N 0.147 120.124 120.200 -0.373 0.000 2.318 1148 E HA 0.397 4.744 4.350 -0.004 0.000 0.265 1148 E C -1.964 174.578 176.600 -0.096 0.000 1.069 1148 E CA -1.976 54.287 56.400 -0.230 0.000 0.893 1148 E CB 0.141 29.563 29.700 -0.463 0.000 1.076 1148 E HN 0.281 nan 8.360 nan 0.000 0.414 1149 P HA 0.339 nan 4.420 nan 0.000 0.288 1149 P C -1.463 175.836 177.300 -0.003 0.000 1.297 1149 P CA -0.669 62.424 63.100 -0.012 0.000 0.864 1149 P CB 1.511 33.192 31.700 -0.032 0.000 1.237 1150 V N -0.392 119.454 119.914 -0.112 0.000 2.656 1150 V HA 0.466 4.583 4.120 -0.004 0.000 0.307 1150 V C -0.709 175.299 176.094 -0.142 0.000 1.051 1150 V CA -0.269 61.875 62.300 -0.260 0.000 0.893 1150 V CB 2.097 33.484 31.823 -0.727 0.000 0.999 1150 V HN 0.635 nan 8.190 nan 0.000 0.426 1151 T N 5.567 120.048 114.554 -0.121 0.000 2.797 1151 T HA 0.682 5.029 4.350 -0.004 0.000 0.279 1151 T C -0.781 173.857 174.700 -0.103 0.000 0.991 1151 T CA -0.265 61.785 62.100 -0.083 0.000 0.979 1151 T CB 1.422 70.253 68.868 -0.063 0.000 0.943 1151 T HN 0.533 nan 8.240 nan 0.000 0.444 1152 V N 3.298 123.165 119.914 -0.078 0.000 2.735 1152 V HA 0.853 4.971 4.120 -0.004 0.000 0.310 1152 V C -0.220 175.826 176.094 -0.080 0.000 1.061 1152 V CA -0.788 61.443 62.300 -0.115 0.000 0.913 1152 V CB 2.012 33.784 31.823 -0.085 0.000 1.005 1152 V HN 1.056 nan 8.190 nan 0.000 0.428 1153 S N 2.272 117.877 115.700 -0.158 0.000 2.579 1153 S HA 0.790 5.258 4.470 -0.004 0.000 0.272 1153 S C -1.969 172.516 174.600 -0.192 0.000 1.141 1153 S CA -0.836 57.331 58.200 -0.056 0.000 0.843 1153 S CB 1.696 64.880 63.200 -0.026 0.000 1.122 1153 S HN 0.514 nan 8.310 nan 0.000 0.468 1154 W N 1.068 122.376 121.300 0.014 0.000 2.632 1154 W HA 0.584 5.242 4.660 -0.003 0.000 0.328 1154 W C -0.086 176.460 176.519 0.044 0.000 1.044 1154 W CA -0.200 57.169 57.345 0.040 0.000 1.225 1154 W CB 0.870 30.362 29.460 0.053 0.000 1.396 1154 W HN 0.845 nan 8.180 nan 0.000 0.499 1155 N N 1.978 120.816 118.700 0.230 0.000 2.705 1155 N HA -0.235 4.503 4.740 -0.004 0.000 0.255 1155 N C 0.183 175.739 175.510 0.077 0.000 1.008 1155 N CA 1.566 54.700 53.050 0.139 0.000 0.742 1155 N CB -1.582 37.001 38.487 0.160 0.000 0.906 1155 N HN 0.561 nan 8.380 nan 0.000 0.541 1156 S N -2.201 113.519 115.700 0.033 0.000 3.533 1156 S HA -0.177 4.290 4.470 -0.004 0.000 0.347 1156 S C 1.257 175.873 174.600 0.025 0.000 1.101 1156 S CA 1.985 60.191 58.200 0.009 0.000 1.009 1156 S CB -1.527 61.675 63.200 0.004 0.000 0.916 1156 S HN 1.654 nan 8.310 nan 0.000 0.496 1157 G N -0.779 108.053 108.800 0.055 0.000 2.136 1157 G HA2 -0.087 3.871 3.960 -0.004 0.000 0.242 1157 G HA3 -0.087 3.871 3.960 -0.004 0.000 0.242 1157 G C 0.534 175.470 174.900 0.061 0.000 0.989 1157 G CA 0.699 45.835 45.100 0.060 0.000 0.682 1157 G HN 1.667 nan 8.290 nan 0.000 0.522 1158 A N -1.067 121.796 122.820 0.072 0.000 2.220 1158 A HA 0.669 4.987 4.320 -0.004 0.000 0.211 1158 A C 0.954 178.582 177.584 0.074 0.000 1.176 1158 A CA 1.257 53.329 52.037 0.057 0.000 0.834 1158 A CB 0.292 19.320 19.000 0.046 0.000 0.868 1158 A HN 1.373 nan 8.150 nan 0.000 0.488 1159 L N 1.205 122.498 121.223 0.118 0.000 2.335 1159 L HA 0.478 4.815 4.340 -0.004 0.000 0.268 1159 L C 0.779 177.711 176.870 0.102 0.000 1.037 1159 L CA 0.767 55.682 54.840 0.124 0.000 0.895 1159 L CB 0.742 42.931 42.059 0.217 0.000 1.266 1159 L HN 0.235 nan 8.230 nan 0.000 0.439 1160 T N -1.260 113.317 114.554 0.038 0.000 3.019 1160 T HA 0.203 4.550 4.350 -0.004 0.000 0.247 1160 T C 0.782 175.445 174.700 -0.061 0.000 0.992 1160 T CA 0.264 62.370 62.100 0.009 0.000 1.036 1160 T CB -0.194 68.679 68.868 0.009 0.000 1.063 1160 T HN 0.419 nan 8.240 nan 0.000 0.476 1161 S N 1.418 117.082 115.700 -0.060 0.000 2.544 1161 S HA 0.446 4.913 4.470 -0.004 0.000 0.290 1161 S C 1.541 176.045 174.600 -0.159 0.000 1.276 1161 S CA 0.557 58.701 58.200 -0.093 0.000 1.075 1161 S CB 0.025 63.190 63.200 -0.058 0.000 0.849 1161 S HN 1.154 nan 8.310 nan 0.000 0.494 1162 G N 1.457 110.124 108.800 -0.222 0.000 2.179 1162 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.260 1162 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.260 1162 G C 0.247 174.856 174.900 -0.484 0.000 0.977 1162 G CA 0.126 45.040 45.100 -0.311 0.000 0.641 1162 G HN 1.403 nan 8.290 nan 0.000 0.533 1163 V N -1.797 117.858 119.914 -0.433 0.000 2.732 1163 V HA 0.798 4.916 4.120 -0.004 0.000 0.297 1163 V C 0.076 175.867 176.094 -0.505 0.000 1.060 1163 V CA -0.918 61.150 62.300 -0.387 0.000 1.038 1163 V CB 1.438 33.172 31.823 -0.148 0.000 1.003 1163 V HN 0.332 nan 8.190 nan 0.000 0.481 1164 H N 2.074 121.087 119.070 -0.095 0.000 3.108 1164 H HA 0.441 4.994 4.556 -0.004 0.000 0.329 1164 H C -0.759 174.462 175.328 -0.178 0.000 0.978 1164 H CA -0.395 55.522 56.048 -0.218 0.000 1.413 1164 H CB 1.835 31.391 29.762 -0.344 0.000 1.670 1164 H HN 0.829 nan 8.280 nan 0.000 0.512 1165 T N 4.969 119.505 114.554 -0.031 0.000 2.770 1165 T HA 0.307 4.655 4.350 -0.004 0.000 0.297 1165 T C 0.402 175.082 174.700 -0.033 0.000 0.997 1165 T CA -0.494 61.649 62.100 0.072 0.000 0.949 1165 T CB 0.076 69.006 68.868 0.103 0.000 0.941 1165 T HN 0.143 nan 8.240 nan 0.000 0.457 1166 F N 3.415 123.443 119.950 0.130 0.000 2.406 1166 F HA 0.384 4.908 4.527 -0.005 0.000 0.327 1166 F C -1.717 174.144 175.800 0.101 0.000 1.153 1166 F CA -2.351 55.710 58.000 0.101 0.000 1.218 1166 F CB -0.102 38.951 39.000 0.089 0.000 1.215 1166 F HN 0.319 nan 8.300 nan 0.000 0.570 1167 P HA 0.185 nan 4.420 nan 0.000 0.271 1167 P C -0.845 176.588 177.300 0.222 0.000 1.216 1167 P CA -0.207 63.010 63.100 0.195 0.000 0.771 1167 P CB 0.556 32.352 31.700 0.160 0.000 0.864 1168 A N 3.080 126.030 122.820 0.217 0.000 2.448 1168 A HA 0.301 4.618 4.320 -0.004 0.000 0.239 1168 A C -0.152 177.574 177.584 0.238 0.000 1.080 1168 A CA 0.132 52.325 52.037 0.259 0.000 0.779 1168 A CB 0.044 19.225 19.000 0.303 0.000 1.026 1168 A HN 0.390 nan 8.150 nan 0.000 0.499 1169 V N 2.056 122.090 119.914 0.201 0.000 2.540 1169 V HA 0.313 4.431 4.120 -0.004 0.000 0.302 1169 V C -0.460 175.652 176.094 0.029 0.000 1.035 1169 V CA -0.559 61.810 62.300 0.116 0.000 0.873 1169 V CB 1.457 33.319 31.823 0.065 0.000 0.992 1169 V HN 0.796 nan 8.190 nan 0.000 0.428 1170 L N 5.684 126.865 121.223 -0.071 0.000 2.325 1170 L HA 0.375 4.712 4.340 -0.004 0.000 0.284 1170 L C 0.509 177.260 176.870 -0.198 0.000 1.089 1170 L CA 0.670 55.306 54.840 -0.340 0.000 0.836 1170 L CB 0.609 42.426 42.059 -0.403 0.000 1.184 1170 L HN 0.715 nan 8.230 nan 0.000 0.444 1171 Q N 2.507 122.190 119.800 -0.195 0.000 2.407 1171 Q HA 0.167 4.504 4.340 -0.004 0.000 0.214 1171 Q C 1.079 177.010 176.000 -0.114 0.000 1.043 1171 Q CA -0.056 55.679 55.803 -0.114 0.000 0.983 1171 Q CB 0.442 29.129 28.738 -0.085 0.000 1.211 1171 Q HN 0.719 nan 8.270 nan 0.000 0.564 1172 S N 0.236 115.891 115.700 -0.076 0.000 2.507 1172 S HA -0.099 4.368 4.470 -0.004 0.000 0.235 1172 S C 1.586 176.141 174.600 -0.075 0.000 0.988 1172 S CA 1.016 59.176 58.200 -0.067 0.000 0.944 1172 S CB -0.097 63.076 63.200 -0.045 0.000 0.762 1172 S HN 0.670 nan 8.310 nan 0.000 0.526 1173 S N 0.334 115.983 115.700 -0.084 0.000 2.575 1173 S HA 0.404 4.872 4.470 -0.004 0.000 0.215 1173 S C 1.522 176.047 174.600 -0.125 0.000 0.966 1173 S CA 0.418 58.566 58.200 -0.086 0.000 0.911 1173 S CB -0.026 63.135 63.200 -0.064 0.000 0.780 1173 S HN 0.674 nan 8.310 nan 0.000 0.514 1174 G N 0.773 109.478 108.800 -0.158 0.000 2.176 1174 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.253 1174 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.253 1174 G C -0.112 174.653 174.900 -0.225 0.000 0.979 1174 G CA 0.315 45.293 45.100 -0.204 0.000 0.641 1174 G HN 0.532 nan 8.290 nan 0.000 0.530 1175 L N -0.201 120.908 121.223 -0.191 0.000 2.334 1175 L HA 0.688 5.026 4.340 -0.004 0.000 0.275 1175 L C 0.543 177.247 176.870 -0.276 0.000 1.036 1175 L CA -1.455 53.311 54.840 -0.124 0.000 0.807 1175 L CB 1.006 43.036 42.059 -0.049 0.000 1.231 1175 L HN 0.092 nan 8.230 nan 0.000 0.438 1176 Y N 0.393 120.488 120.300 -0.342 0.000 2.374 1176 Y HA 0.491 5.038 4.550 -0.004 0.000 0.322 1176 Y C 0.542 176.164 175.900 -0.463 0.000 1.275 1176 Y CA -0.089 57.720 58.100 -0.485 0.000 1.307 1176 Y CB 1.817 39.780 38.460 -0.828 0.000 1.282 1176 Y HN 0.496 nan 8.280 nan 0.000 0.509 1177 S N 1.898 117.598 115.700 -0.000 0.000 2.563 1177 S HA 0.694 5.161 4.470 -0.004 0.000 0.279 1177 S C -1.961 172.771 174.600 0.221 0.000 1.155 1177 S CA -0.703 57.587 58.200 0.150 0.000 0.928 1177 S CB 0.353 63.611 63.200 0.096 0.000 1.107 1177 S HN 0.632 nan 8.310 nan 0.000 0.462 1178 L N 1.323 122.714 121.223 0.280 0.000 2.397 1178 L HA 1.015 5.353 4.340 -0.004 0.000 0.251 1178 L C -0.715 176.283 176.870 0.213 0.000 1.064 1178 L CA -0.568 54.419 54.840 0.245 0.000 0.859 1178 L CB 1.379 43.607 42.059 0.282 0.000 1.468 1178 L HN 0.460 nan 8.230 nan 0.000 0.411 1179 S N -0.385 115.463 115.700 0.246 0.000 2.549 1179 S HA 0.793 5.261 4.470 -0.004 0.000 0.280 1179 S C -1.069 173.769 174.600 0.396 0.000 1.109 1179 S CA -0.644 57.712 58.200 0.260 0.000 0.905 1179 S CB 1.707 65.016 63.200 0.181 0.000 1.081 1179 S HN 0.834 nan 8.310 nan 0.000 0.477 1180 S N 1.681 117.610 115.700 0.380 0.000 2.519 1180 S HA 0.754 5.222 4.470 -0.004 0.000 0.309 1180 S C -0.673 174.255 174.600 0.546 0.000 1.100 1180 S CA -0.593 57.887 58.200 0.468 0.000 1.059 1180 S CB 0.474 63.938 63.200 0.440 0.000 1.008 1180 S HN 0.770 nan 8.310 nan 0.000 0.478 1181 V N 2.574 122.727 119.914 0.399 0.000 2.864 1181 V HA 1.012 5.129 4.120 -0.004 0.000 0.314 1181 V C -0.573 175.441 176.094 -0.134 0.000 1.073 1181 V CA -0.702 61.703 62.300 0.175 0.000 0.956 1181 V CB 1.482 33.450 31.823 0.242 0.000 1.023 1181 V HN 0.702 nan 8.190 nan 0.000 0.435 1182 V N 1.782 121.429 119.914 -0.444 0.000 3.012 1182 V HA 0.738 4.855 4.120 -0.004 0.000 0.307 1182 V C -0.315 175.507 176.094 -0.452 0.000 1.166 1182 V CA 0.154 62.099 62.300 -0.591 0.000 0.974 1182 V CB 2.731 33.886 31.823 -1.113 0.000 1.040 1182 V HN 1.219 nan 8.190 nan 0.000 0.428 1183 T N 5.313 119.668 114.554 -0.330 0.000 2.824 1183 T HA 0.786 5.133 4.350 -0.004 0.000 0.280 1183 T C -0.548 173.988 174.700 -0.273 0.000 0.995 1183 T CA -0.211 61.743 62.100 -0.244 0.000 1.009 1183 T CB 1.361 70.150 68.868 -0.133 0.000 0.955 1183 T HN 1.352 nan 8.240 nan 0.000 0.452 1184 V N 0.285 120.042 119.914 -0.263 0.000 3.178 1184 V HA 0.761 4.878 4.120 -0.004 0.000 0.302 1184 V C -3.038 172.993 176.094 -0.106 0.000 1.262 1184 V CA -2.967 59.206 62.300 -0.213 0.000 1.030 1184 V CB 2.030 33.599 31.823 -0.424 0.000 1.074 1184 V HN 0.605 nan 8.190 nan 0.000 0.438 1185 P HA 0.224 nan 4.420 nan 0.000 0.271 1185 P C 0.723 178.040 177.300 0.027 0.000 1.220 1185 P CA 0.286 63.388 63.100 0.003 0.000 0.768 1185 P CB 1.516 33.230 31.700 0.023 0.000 0.848 1186 S N 2.523 118.231 115.700 0.012 0.000 2.402 1186 S HA -0.174 4.294 4.470 -0.004 0.000 0.233 1186 S C 2.011 176.639 174.600 0.047 0.000 1.030 1186 S CA 2.049 60.264 58.200 0.025 0.000 1.003 1186 S CB -0.733 62.474 63.200 0.013 0.000 0.813 1186 S HN 0.741 nan 8.310 nan 0.000 0.477 1187 S N 1.697 117.421 115.700 0.040 0.000 2.400 1187 S HA -0.111 4.356 4.470 -0.004 0.000 0.232 1187 S C 1.904 176.537 174.600 0.055 0.000 1.025 1187 S CA 1.374 59.597 58.200 0.039 0.000 0.993 1187 S CB -0.659 62.558 63.200 0.029 0.000 0.808 1187 S HN 0.394 nan 8.310 nan 0.000 0.478 1188 S N 2.301 118.053 115.700 0.086 0.000 2.374 1188 S HA 0.057 4.525 4.470 -0.004 0.000 0.227 1188 S C 1.025 175.693 174.600 0.113 0.000 1.037 1188 S CA 0.872 59.142 58.200 0.117 0.000 1.024 1188 S CB -0.815 62.537 63.200 0.255 0.000 0.861 1188 S HN 0.499 nan 8.310 nan 0.000 0.456 1189 L N 0.291 121.608 121.223 0.157 0.000 2.473 1189 L HA 0.180 4.517 4.340 -0.004 0.000 0.280 1189 L C 1.966 178.876 176.870 0.066 0.000 1.266 1189 L CA 0.476 55.398 54.840 0.137 0.000 0.824 1189 L CB -0.585 41.547 42.059 0.120 0.000 1.091 1189 L HN 0.461 nan 8.230 nan 0.000 0.534 1190 G N -0.526 108.307 108.800 0.054 0.000 2.412 1190 G HA2 -0.398 3.559 3.960 -0.004 0.000 0.252 1190 G HA3 -0.398 3.559 3.960 -0.004 0.000 0.252 1190 G C 1.005 175.912 174.900 0.012 0.000 1.038 1190 G CA 1.184 46.303 45.100 0.031 0.000 0.628 1190 G HN 0.742 nan 8.290 nan 0.000 0.531 1191 T N -0.860 113.695 114.554 0.001 0.000 3.019 1191 T HA 0.365 4.713 4.350 -0.004 0.000 0.247 1191 T C 0.789 175.460 174.700 -0.050 0.000 0.992 1191 T CA 1.324 63.414 62.100 -0.016 0.000 1.036 1191 T CB 0.237 69.099 68.868 -0.010 0.000 1.063 1191 T HN 0.451 nan 8.240 nan 0.000 0.476 1192 Q N 2.369 122.119 119.800 -0.084 0.000 2.293 1192 Q HA 0.489 4.826 4.340 -0.004 0.000 0.261 1192 Q C -0.431 175.391 176.000 -0.297 0.000 0.960 1192 Q CA -0.586 55.100 55.803 -0.196 0.000 0.882 1192 Q CB 2.006 30.596 28.738 -0.247 0.000 1.275 1192 Q HN 0.435 nan 8.270 nan 0.000 0.445 1193 T N -0.739 113.650 114.554 -0.275 0.000 2.928 1193 T HA 0.517 4.865 4.350 -0.004 0.000 0.284 1193 T C -0.885 173.607 174.700 -0.348 0.000 1.008 1193 T CA -0.368 61.615 62.100 -0.196 0.000 1.057 1193 T CB 0.573 69.406 68.868 -0.059 0.000 1.018 1193 T HN 0.377 nan 8.240 nan 0.000 0.493 1194 Y N 1.226 121.596 120.300 0.116 0.000 2.326 1194 Y HA 0.611 5.159 4.550 -0.004 0.000 0.331 1194 Y C -0.032 176.019 175.900 0.251 0.000 0.962 1194 Y CA -1.268 56.954 58.100 0.203 0.000 1.167 1194 Y CB 1.440 40.020 38.460 0.201 0.000 1.148 1194 Y HN 0.590 nan 8.280 nan 0.000 0.463 1195 I N 3.961 124.743 120.570 0.353 0.000 2.465 1195 I HA 0.397 4.564 4.170 -0.004 0.000 0.291 1195 I C -0.508 175.578 176.117 -0.051 0.000 1.014 1195 I CA -0.970 60.414 61.300 0.140 0.000 1.093 1195 I CB 1.398 39.427 38.000 0.047 0.000 1.267 1195 I HN 0.663 nan 8.210 nan 0.000 0.431 1196 c N 3.609 121.948 118.600 -0.435 0.000 2.350 1196 c HA 0.633 5.200 4.570 -0.004 0.000 0.348 1196 c C -0.345 173.440 174.090 -0.507 0.000 1.260 1196 c CA -0.669 55.048 56.329 -1.019 0.000 1.966 1196 c CB -0.069 41.472 42.510 -1.616 0.000 2.380 1196 c HN 0.801 nan 8.230 nan 0.000 0.535 1197 N N 1.969 120.407 118.700 -0.437 0.000 2.392 1197 N HA 0.642 5.380 4.740 -0.004 0.000 0.283 1197 N C -1.141 174.223 175.510 -0.244 0.000 1.003 1197 N CA -0.515 52.383 53.050 -0.253 0.000 0.892 1197 N CB 1.947 40.335 38.487 -0.165 0.000 1.193 1197 N HN 0.654 nan 8.380 nan 0.000 0.487 1198 V N 2.098 121.893 119.914 -0.198 0.000 2.448 1198 V HA 0.466 4.584 4.120 -0.004 0.000 0.295 1198 V C -0.695 175.318 176.094 -0.135 0.000 1.025 1198 V CA -0.791 61.399 62.300 -0.184 0.000 0.859 1198 V CB 1.358 33.061 31.823 -0.201 0.000 0.988 1198 V HN 0.700 nan 8.190 nan 0.000 0.431 1199 N N 2.039 120.668 118.700 -0.119 0.000 2.399 1199 N HA 0.393 5.131 4.740 -0.004 0.000 0.284 1199 N C -0.957 174.529 175.510 -0.040 0.000 1.025 1199 N CA -0.579 52.427 53.050 -0.073 0.000 0.885 1199 N CB 1.281 39.728 38.487 -0.068 0.000 1.339 1199 N HN 0.802 nan 8.380 nan 0.000 0.487 1200 H N 2.402 121.383 119.070 -0.147 0.000 2.786 1200 H HA 0.219 4.774 4.556 -0.003 0.000 0.284 1200 H C 0.176 175.450 175.328 -0.090 0.000 1.104 1200 H CA -0.378 55.579 56.048 -0.151 0.000 1.339 1200 H CB 0.698 30.363 29.762 -0.161 0.000 1.427 1200 H HN 0.492 nan 8.280 nan 0.000 0.497 1201 K N 3.200 123.476 120.400 -0.206 0.000 2.097 1201 K HA -0.068 4.249 4.320 -0.004 0.000 0.206 1201 K C -0.997 175.428 176.600 -0.293 0.000 1.049 1201 K CA 1.074 57.243 56.287 -0.198 0.000 0.933 1201 K CB -0.546 31.872 32.500 -0.137 0.000 0.717 1201 K HN 0.479 nan 8.250 nan 0.000 0.442 1202 P HA -0.146 nan 4.420 nan 0.000 0.218 1202 P C 0.858 177.978 177.300 -0.299 0.000 1.146 1202 P CA 1.434 64.277 63.100 -0.428 0.000 0.813 1202 P CB 0.117 31.488 31.700 -0.548 0.000 0.778 1203 S N -3.409 112.093 115.700 -0.330 0.000 2.578 1203 S HA 0.199 4.666 4.470 -0.004 0.000 0.231 1203 S C 0.718 175.297 174.600 -0.034 0.000 0.994 1203 S CA -0.079 58.088 58.200 -0.055 0.000 0.956 1203 S CB -0.871 62.415 63.200 0.144 0.000 0.870 1203 S HN -0.004 nan 8.310 nan 0.000 0.494 1204 N N 1.265 119.917 118.700 -0.080 0.000 2.725 1204 N HA -0.149 4.588 4.740 -0.004 0.000 0.249 1204 N C -1.007 174.491 175.510 -0.021 0.000 1.103 1204 N CA 1.131 54.152 53.050 -0.049 0.000 0.707 1204 N CB -1.903 36.565 38.487 -0.033 0.000 1.043 1204 N HN 0.533 nan 8.380 nan 0.000 0.553 1205 T N 0.910 115.464 114.554 -0.001 0.000 2.806 1205 T HA 0.411 4.759 4.350 -0.004 0.000 0.290 1205 T C 0.316 175.010 174.700 -0.010 0.000 0.966 1205 T CA -0.320 61.791 62.100 0.018 0.000 1.060 1205 T CB 1.430 70.342 68.868 0.074 0.000 0.927 1205 T HN 0.342 nan 8.240 nan 0.000 0.485 1206 K N 2.933 123.317 120.400 -0.027 0.000 2.690 1206 K HA 0.549 4.867 4.320 -0.004 0.000 0.243 1206 K C -1.832 174.737 176.600 -0.052 0.000 0.982 1206 K CA -0.516 55.745 56.287 -0.044 0.000 0.955 1206 K CB 0.777 33.254 32.500 -0.039 0.000 1.185 1206 K HN 0.371 nan 8.250 nan 0.000 0.467 1207 V N 3.033 122.902 119.914 -0.074 0.000 2.656 1207 V HA 0.483 4.600 4.120 -0.004 0.000 0.307 1207 V C -0.945 175.088 176.094 -0.102 0.000 1.051 1207 V CA -0.831 61.421 62.300 -0.080 0.000 0.893 1207 V CB 2.025 33.794 31.823 -0.091 0.000 0.999 1207 V HN 0.756 nan 8.190 nan 0.000 0.426 1208 D N 2.954 123.302 120.400 -0.086 0.000 2.362 1208 D HA 0.583 5.220 4.640 -0.004 0.000 0.247 1208 D C -0.599 175.654 176.300 -0.079 0.000 1.050 1208 D CA -0.603 53.339 54.000 -0.096 0.000 0.839 1208 D CB 2.503 43.262 40.800 -0.069 0.000 1.283 1208 D HN 0.306 nan 8.370 nan 0.000 0.477 1209 K N 1.229 121.571 120.400 -0.096 0.000 2.463 1209 K HA 0.246 4.563 4.320 -0.004 0.000 0.255 1209 K C -0.704 175.894 176.600 -0.004 0.000 0.942 1209 K CA -0.712 55.546 56.287 -0.048 0.000 0.814 1209 K CB 1.535 34.000 32.500 -0.059 0.000 1.122 1209 K HN 0.154 nan 8.250 nan 0.000 0.425 1210 K N 2.903 123.326 120.400 0.039 0.000 2.249 1210 K HA 0.370 4.688 4.320 -0.004 0.000 0.280 1210 K C -1.018 175.661 176.600 0.131 0.000 1.033 1210 K CA -0.552 55.788 56.287 0.089 0.000 0.946 1210 K CB 0.818 33.360 32.500 0.070 0.000 1.005 1210 K HN 0.318 nan 8.250 nan 0.000 0.469 1211 V N 4.217 124.257 119.914 0.209 0.000 2.409 1211 V HA 0.395 4.513 4.120 -0.004 0.000 0.291 1211 V C -0.549 175.672 176.094 0.213 0.000 1.020 1211 V CA -0.621 61.815 62.300 0.225 0.000 0.848 1211 V CB 1.301 33.319 31.823 0.326 0.000 0.990 1211 V HN 0.908 nan 8.190 nan 0.000 0.430 1212 E N 4.217 124.508 120.200 0.152 0.000 2.392 1212 E HA 0.397 4.745 4.350 -0.004 0.000 0.279 1212 E C -2.174 174.483 176.600 0.095 0.000 0.964 1212 E CA -1.670 54.809 56.400 0.131 0.000 0.777 1212 E CB 3.089 32.854 29.700 0.108 0.000 1.249 1212 E HN 0.314 nan 8.360 nan 0.000 0.449 1213 P HA -0.236 nan 4.420 nan 0.000 0.219 1213 P C -0.389 176.941 177.300 0.051 0.000 1.153 1213 P CA 1.304 64.438 63.100 0.058 0.000 0.865 1213 P CB 0.162 31.892 31.700 0.050 0.000 0.788 1214 K N 0.000 120.431 120.400 0.052 0.000 2.780 1214 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 1214 K CA 0.000 56.314 56.287 0.044 0.000 0.838 1214 K CB 0.000 32.529 32.500 0.049 0.000 1.064 1214 K HN 0.000 nan 8.250 nan 0.000 0.543