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 3m5n_1_D DATA FIRST_RESID 982 DATA SEQUENCE HMASMKKKGS VVIVGRINLS GDTAYAQQTR GEEGCQETSQ TGRDKNQVEG DATA SEQUENCE EVQIVSTATQ TFLATSINGV LWTVYHGAGT RTIASPKGPV TQMYTNVDKD DATA SEQUENCE LVGWQAPQGS RSLTPCTCGS SDLYLVTRHA DVIPVRRRGD SRGSLLSPRP DATA SEQUENCE ISYLKGSAGG PLLCPAGHAV GIFRAAVSTR GVAKAVDFIP VESLETTM 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 982 H HA 0.000 nan 4.556 nan 0.000 0.296 982 H C 0.000 175.331 175.328 0.005 0.000 0.993 982 H CA 0.000 56.051 56.048 0.004 0.000 1.023 982 H CB 0.000 29.765 29.762 0.004 0.000 1.292 983 M N 1.249 120.759 119.600 -0.150 0.000 2.200 983 M HA 0.231 4.714 4.480 0.004 0.000 0.265 983 M C 2.329 178.562 176.300 -0.111 0.000 1.066 983 M CA 1.626 56.808 55.300 -0.198 0.000 1.127 983 M CB -1.274 31.285 32.600 -0.069 0.000 1.379 983 M HN 0.493 nan 8.290 nan 0.000 0.420 984 A N -0.438 122.351 122.820 -0.051 0.000 1.972 984 A HA -0.100 4.223 4.320 0.004 0.000 0.219 984 A C 2.344 179.906 177.584 -0.037 0.000 1.169 984 A CA 1.969 53.987 52.037 -0.031 0.000 0.635 984 A CB -0.688 18.308 19.000 -0.007 0.000 0.810 984 A HN 0.500 nan 8.150 nan 0.000 0.446 985 S N -0.266 115.407 115.700 -0.045 0.000 2.562 985 S HA 0.174 4.646 4.470 0.004 0.000 0.221 985 S C 0.585 175.153 174.600 -0.054 0.000 0.975 985 S CA -0.032 58.147 58.200 -0.034 0.000 0.918 985 S CB -0.192 63.003 63.200 -0.008 0.000 0.772 985 S HN 0.406 nan 8.310 nan 0.000 0.531 986 M N 2.973 122.516 119.600 -0.094 0.000 2.303 986 M HA 0.160 4.642 4.480 0.004 0.000 0.350 986 M C 0.220 176.489 176.300 -0.051 0.000 1.518 986 M CA 0.399 55.642 55.300 -0.095 0.000 1.070 986 M CB -0.396 32.126 32.600 -0.130 0.000 1.910 986 M HN 0.072 nan 8.290 nan 0.000 0.458 987 K N 2.197 122.577 120.400 -0.034 0.000 2.154 987 K HA 0.488 4.811 4.320 0.004 0.000 0.264 987 K C 0.394 176.985 176.600 -0.016 0.000 1.008 987 K CA -0.422 55.854 56.287 -0.019 0.000 0.937 987 K CB 0.415 32.909 32.500 -0.010 0.000 1.002 987 K HN 0.614 nan 8.250 nan 0.000 0.469 988 K N 2.239 122.632 120.400 -0.011 0.000 2.159 988 K HA 0.223 4.546 4.320 0.004 0.000 0.266 988 K C -0.484 176.116 176.600 -0.000 0.000 0.975 988 K CA -0.710 55.574 56.287 -0.006 0.000 0.865 988 K CB 0.880 33.376 32.500 -0.006 0.000 1.087 988 K HN 0.554 nan 8.250 nan 0.000 0.446 989 K N 1.069 121.473 120.400 0.006 0.000 2.350 989 K HA 0.351 4.674 4.320 0.004 0.000 0.279 989 K C 0.876 177.482 176.600 0.010 0.000 1.027 989 K CA 0.495 56.788 56.287 0.011 0.000 0.969 989 K CB 0.897 33.407 32.500 0.017 0.000 0.954 989 K HN 0.858 nan 8.250 nan 0.000 0.474 990 G N 1.343 110.147 108.800 0.007 0.000 2.621 990 G HA2 0.095 4.057 3.960 0.004 0.000 0.271 990 G HA3 0.095 4.057 3.960 0.004 0.000 0.271 990 G C -0.619 174.282 174.900 0.002 0.000 1.236 990 G CA -0.636 44.463 45.100 -0.001 0.000 0.958 990 G HN 0.598 nan 8.290 nan 0.000 0.512 991 S N -1.559 114.129 115.700 -0.021 0.000 2.617 991 S HA 0.338 4.810 4.470 0.004 0.000 0.269 991 S C 0.415 174.981 174.600 -0.057 0.000 1.292 991 S CA -0.650 57.526 58.200 -0.040 0.000 1.010 991 S CB 1.629 64.778 63.200 -0.086 0.000 0.944 991 S HN 0.453 nan 8.310 nan 0.000 0.536 992 V N 2.342 122.209 119.914 -0.079 0.000 2.740 992 V HA 0.175 4.298 4.120 0.004 0.000 0.303 992 V C -0.039 175.917 176.094 -0.230 0.000 1.054 992 V CA 0.020 62.237 62.300 -0.138 0.000 1.106 992 V CB 0.628 32.347 31.823 -0.173 0.000 0.957 992 V HN 0.615 nan 8.190 nan 0.000 0.486 993 V N 5.824 125.613 119.914 -0.208 0.000 2.588 993 V HA 0.441 4.564 4.120 0.004 0.000 0.304 993 V C -0.098 175.868 176.094 -0.213 0.000 1.042 993 V CA -0.628 61.554 62.300 -0.197 0.000 0.877 993 V CB 1.981 33.722 31.823 -0.135 0.000 0.996 993 V HN 0.651 nan 8.190 nan 0.000 0.425 994 I N 4.730 125.176 120.570 -0.206 0.000 2.452 994 I HA 0.096 4.268 4.170 0.004 0.000 0.287 994 I C 1.022 177.055 176.117 -0.140 0.000 1.079 994 I CA 0.227 61.418 61.300 -0.182 0.000 1.387 994 I CB 1.332 39.234 38.000 -0.164 0.000 1.404 994 I HN 0.658 nan 8.210 nan 0.000 0.522 995 V N 2.763 122.596 119.914 -0.135 0.000 3.528 995 V HA 0.653 4.776 4.120 0.004 0.000 0.294 995 V C 0.596 176.640 176.094 -0.084 0.000 1.404 995 V CA 0.465 62.705 62.300 -0.101 0.000 1.065 995 V CB -0.134 31.631 31.823 -0.096 0.000 0.904 995 V HN 0.858 nan 8.190 nan 0.000 0.435 996 G N 0.783 109.527 108.800 -0.093 0.000 2.340 996 G HA2 0.624 4.587 3.960 0.004 0.000 0.299 996 G HA3 0.624 4.587 3.960 0.004 0.000 0.299 996 G C -1.387 173.459 174.900 -0.090 0.000 1.291 996 G CA -0.526 44.526 45.100 -0.079 0.000 0.841 996 G HN 0.748 nan 8.290 nan 0.000 0.500 997 R N -1.488 118.956 120.500 -0.093 0.000 2.710 997 R HA 0.683 5.026 4.340 0.004 0.000 0.270 997 R C -1.524 174.699 176.300 -0.128 0.000 1.021 997 R CA -0.992 55.047 56.100 -0.103 0.000 0.889 997 R CB 1.373 31.610 30.300 -0.104 0.000 1.243 997 R HN 0.379 nan 8.270 nan 0.000 0.464 998 I N 2.648 123.147 120.570 -0.118 0.000 2.291 998 I HA 0.189 4.362 4.170 0.004 0.000 0.290 998 I C -0.163 175.842 176.117 -0.186 0.000 1.050 998 I CA -0.805 60.412 61.300 -0.139 0.000 1.245 998 I CB 0.540 38.492 38.000 -0.080 0.000 1.405 998 I HN 0.640 nan 8.210 nan 0.000 0.478 999 N N 7.495 125.987 118.700 -0.347 0.000 2.420 999 N HA 0.191 4.934 4.740 0.004 0.000 0.262 999 N C 0.047 175.413 175.510 -0.240 0.000 1.144 999 N CA 0.043 52.859 53.050 -0.390 0.000 0.952 999 N CB 0.998 39.002 38.487 -0.804 0.000 1.081 999 N HN 0.552 nan 8.380 nan 0.000 0.480 1000 L N 2.496 123.646 121.223 -0.121 0.000 3.122 1000 L HA 0.099 4.442 4.340 0.004 0.000 0.274 1000 L C 1.767 178.619 176.870 -0.031 0.000 1.222 1000 L CA -0.094 54.712 54.840 -0.056 0.000 1.028 1000 L CB 0.190 42.223 42.059 -0.043 0.000 1.386 1000 L HN 0.484 nan 8.230 nan 0.000 0.578 1001 S N -0.848 114.834 115.700 -0.030 0.000 2.489 1001 S HA 0.085 4.558 4.470 0.004 0.000 0.228 1001 S C 1.076 175.686 174.600 0.015 0.000 0.995 1001 S CA 0.548 58.744 58.200 -0.006 0.000 0.934 1001 S CB 0.078 63.274 63.200 -0.007 0.000 0.771 1001 S HN 0.348 nan 8.310 nan 0.000 0.522 1002 G N 1.428 110.251 108.800 0.037 0.000 3.039 1002 G HA2 0.435 4.398 3.960 0.004 0.000 0.159 1002 G HA3 0.435 4.398 3.960 0.004 0.000 0.159 1002 G C -0.128 174.792 174.900 0.033 0.000 1.284 1002 G CA 0.205 45.334 45.100 0.049 0.000 0.996 1002 G HN 0.357 nan 8.290 nan 0.000 0.592 1003 D N -1.285 119.137 120.400 0.036 0.000 2.367 1003 D HA 0.135 4.777 4.640 0.004 0.000 0.207 1003 D C 0.556 176.871 176.300 0.025 0.000 1.034 1003 D CA 0.359 54.369 54.000 0.015 0.000 0.861 1003 D CB 0.182 40.986 40.800 0.006 0.000 0.943 1003 D HN 0.163 nan 8.370 nan 0.000 0.515 1004 T N 0.332 114.926 114.554 0.066 0.000 2.861 1004 T HA 0.703 5.056 4.350 0.004 0.000 0.287 1004 T C -0.540 174.265 174.700 0.175 0.000 1.003 1004 T CA -0.766 61.390 62.100 0.093 0.000 0.977 1004 T CB 2.026 70.938 68.868 0.073 0.000 0.996 1004 T HN 0.223 nan 8.240 nan 0.000 0.448 1005 A N 3.066 125.968 122.820 0.136 0.000 2.331 1005 A HA 0.804 5.127 4.320 0.004 0.000 0.283 1005 A C -0.845 176.888 177.584 0.248 0.000 1.142 1005 A CA -0.567 51.544 52.037 0.124 0.000 0.812 1005 A CB -0.066 18.964 19.000 0.049 0.000 1.074 1005 A HN 0.952 nan 8.150 nan 0.000 0.497 1006 Y N -1.215 119.087 120.300 0.003 0.000 2.592 1006 Y HA 0.701 5.253 4.550 0.004 0.000 0.334 1006 Y C -0.186 175.717 175.900 0.005 0.000 1.136 1006 Y CA -0.998 57.107 58.100 0.009 0.000 1.042 1006 Y CB 0.866 39.330 38.460 0.007 0.000 1.325 1006 Y HN 0.854 nan 8.280 nan 0.000 0.457 1007 A N 2.579 125.437 122.820 0.063 0.000 2.354 1007 A HA 0.619 4.942 4.320 0.004 0.000 0.269 1007 A C -0.725 176.873 177.584 0.023 0.000 1.109 1007 A CA -0.602 51.424 52.037 -0.019 0.000 0.800 1007 A CB 0.677 19.690 19.000 0.023 0.000 1.045 1007 A HN 0.787 nan 8.150 nan 0.000 0.489 1008 Q N 0.550 120.319 119.800 -0.051 0.000 2.365 1008 Q HA 0.420 4.763 4.340 0.004 0.000 0.269 1008 Q C -0.852 175.140 176.000 -0.013 0.000 1.061 1008 Q CA -0.519 55.286 55.803 0.005 0.000 0.816 1008 Q CB 2.406 31.126 28.738 -0.029 0.000 1.325 1008 Q HN 0.823 nan 8.270 nan 0.000 0.446 1009 Q N 0.756 120.560 119.800 0.007 0.000 2.257 1009 Q HA 0.265 4.607 4.340 0.004 0.000 0.255 1009 Q C 0.073 176.064 176.000 -0.014 0.000 0.920 1009 Q CA -0.022 55.775 55.803 -0.010 0.000 0.927 1009 Q CB 1.075 29.813 28.738 -0.001 0.000 1.229 1009 Q HN 0.876 nan 8.270 nan 0.000 0.433 1010 T N 0.536 115.072 114.554 -0.030 0.000 2.971 1010 T HA 0.361 4.714 4.350 0.004 0.000 0.252 1010 T C 0.449 175.128 174.700 -0.034 0.000 1.022 1010 T CA -0.188 61.892 62.100 -0.032 0.000 0.980 1010 T CB 0.472 69.314 68.868 -0.044 0.000 1.044 1010 T HN 0.465 nan 8.240 nan 0.000 0.501 1011 R N 0.315 120.792 120.500 -0.038 0.000 2.621 1011 R HA 0.629 4.972 4.340 0.004 0.000 0.284 1011 R C -0.002 176.280 176.300 -0.030 0.000 0.998 1011 R CA -0.779 55.299 56.100 -0.037 0.000 0.895 1011 R CB 2.157 32.428 30.300 -0.049 0.000 1.195 1011 R HN 0.321 nan 8.270 nan 0.000 0.450 1012 G N 0.129 108.916 108.800 -0.023 0.000 2.543 1012 G HA2 0.021 3.984 3.960 0.004 0.000 0.290 1012 G HA3 0.021 3.984 3.960 0.004 0.000 0.290 1012 G C 0.410 175.299 174.900 -0.019 0.000 1.310 1012 G CA -0.303 44.787 45.100 -0.017 0.000 1.025 1012 G HN 0.733 nan 8.290 nan 0.000 0.502 1013 E N -0.500 119.692 120.200 -0.013 0.000 2.077 1013 E HA -0.133 4.220 4.350 0.004 0.000 0.193 1013 E C 2.691 179.283 176.600 -0.014 0.000 0.989 1013 E CA 1.635 58.027 56.400 -0.012 0.000 0.800 1013 E CB -0.028 29.669 29.700 -0.005 0.000 0.746 1013 E HN 0.648 nan 8.360 nan 0.000 0.452 1014 E N 0.040 120.233 120.200 -0.013 0.000 2.072 1014 E HA -0.070 4.283 4.350 0.004 0.000 0.190 1014 E C 2.066 178.655 176.600 -0.019 0.000 0.982 1014 E CA 1.101 57.493 56.400 -0.013 0.000 0.803 1014 E CB -1.308 28.386 29.700 -0.010 0.000 0.755 1014 E HN 0.448 nan 8.360 nan 0.000 0.453 1015 G N -0.150 108.637 108.800 -0.022 0.000 2.422 1015 G HA2 -0.274 3.689 3.960 0.004 0.000 0.218 1015 G HA3 -0.274 3.689 3.960 0.004 0.000 0.218 1015 G C 2.059 176.938 174.900 -0.035 0.000 1.146 1015 G CA 1.327 46.410 45.100 -0.028 0.000 0.769 1015 G HN 0.639 nan 8.290 nan 0.000 0.547 1016 C N 0.227 119.505 119.300 -0.037 0.000 2.432 1016 C HA -0.055 4.407 4.460 0.004 0.000 0.277 1016 C C 2.925 177.891 174.990 -0.039 0.000 1.249 1016 C CA 1.689 60.680 59.018 -0.045 0.000 1.725 1016 C CB -0.974 26.739 27.740 -0.045 0.000 2.028 1016 C HN 0.577 nan 8.230 nan 0.000 0.477 1017 Q N 0.085 119.868 119.800 -0.028 0.000 2.050 1017 Q HA -0.234 4.109 4.340 0.004 0.000 0.202 1017 Q C 2.334 178.319 176.000 -0.024 0.000 0.980 1017 Q CA 1.978 57.768 55.803 -0.022 0.000 0.840 1017 Q CB -0.428 28.302 28.738 -0.014 0.000 0.898 1017 Q HN 0.772 nan 8.270 nan 0.000 0.424 1018 E N 0.143 120.328 120.200 -0.025 0.000 2.058 1018 E HA -0.190 4.163 4.350 0.004 0.000 0.194 1018 E C 1.687 178.268 176.600 -0.033 0.000 0.997 1018 E CA 1.623 58.008 56.400 -0.025 0.000 0.801 1018 E CB 0.112 29.797 29.700 -0.024 0.000 0.746 1018 E HN 0.278 nan 8.360 nan 0.000 0.450 1019 T N -0.003 114.526 114.554 -0.041 0.000 2.867 1019 T HA -0.127 4.226 4.350 0.004 0.000 0.268 1019 T C 1.942 176.608 174.700 -0.057 0.000 1.057 1019 T CA 1.198 63.267 62.100 -0.052 0.000 1.136 1019 T CB -0.266 68.564 68.868 -0.064 0.000 0.874 1019 T HN 0.097 nan 8.240 nan 0.000 0.466 1020 S N 0.700 116.369 115.700 -0.051 0.000 2.382 1020 S HA -0.159 4.314 4.470 0.004 0.000 0.228 1020 S C 2.125 176.703 174.600 -0.036 0.000 1.027 1020 S CA 1.313 59.485 58.200 -0.047 0.000 0.991 1020 S CB -0.217 62.962 63.200 -0.035 0.000 0.823 1020 S HN 0.546 nan 8.310 nan 0.000 0.469 1021 Q N -0.194 119.588 119.800 -0.030 0.000 2.049 1021 Q HA -0.056 4.286 4.340 0.004 0.000 0.198 1021 Q C 2.555 178.539 176.000 -0.026 0.000 0.971 1021 Q CA 1.842 57.630 55.803 -0.024 0.000 0.833 1021 Q CB -0.368 28.358 28.738 -0.020 0.000 0.896 1021 Q HN 0.817 nan 8.270 nan 0.000 0.434 1022 T N -3.332 111.203 114.554 -0.031 0.000 2.942 1022 T HA 0.095 4.448 4.350 0.004 0.000 0.265 1022 T C 1.551 176.227 174.700 -0.039 0.000 1.062 1022 T CA 0.774 62.855 62.100 -0.032 0.000 1.139 1022 T CB -0.099 68.750 68.868 -0.032 0.000 0.883 1022 T HN 0.469 nan 8.240 nan 0.000 0.468 1023 G N 1.182 109.952 108.800 -0.050 0.000 2.153 1023 G HA2 -0.055 3.908 3.960 0.004 0.000 0.252 1023 G HA3 -0.055 3.908 3.960 0.004 0.000 0.252 1023 G C 0.207 175.064 174.900 -0.071 0.000 0.994 1023 G CA 0.358 45.419 45.100 -0.065 0.000 0.698 1023 G HN 1.094 nan 8.290 nan 0.000 0.521 1024 R N 0.052 120.515 120.500 -0.061 0.000 2.320 1024 R HA 0.685 5.028 4.340 0.004 0.000 0.319 1024 R C -0.536 175.726 176.300 -0.063 0.000 0.969 1024 R CA 0.000 56.065 56.100 -0.059 0.000 0.857 1024 R CB 1.051 31.325 30.300 -0.045 0.000 1.160 1024 R HN 0.456 nan 8.270 nan 0.000 0.491 1025 D N 1.544 121.899 120.400 -0.075 0.000 2.453 1025 D HA 0.244 4.886 4.640 0.004 0.000 0.238 1025 D C -0.026 176.234 176.300 -0.066 0.000 1.088 1025 D CA -0.457 53.497 54.000 -0.076 0.000 0.854 1025 D CB 1.607 42.347 40.800 -0.100 0.000 1.076 1025 D HN 0.473 nan 8.370 nan 0.000 0.533 1026 K N 2.054 122.422 120.400 -0.053 0.000 2.404 1026 K HA 0.166 4.489 4.320 0.004 0.000 0.194 1026 K C 0.120 176.693 176.600 -0.044 0.000 1.023 1026 K CA -0.170 56.090 56.287 -0.045 0.000 1.094 1026 K CB 0.038 32.516 32.500 -0.036 0.000 0.841 1026 K HN 0.440 nan 8.250 nan 0.000 0.523 1027 N N 1.757 120.427 118.700 -0.050 0.000 2.492 1027 N HA -0.007 4.736 4.740 0.004 0.000 0.262 1027 N C 0.004 175.485 175.510 -0.048 0.000 1.202 1027 N CA -0.286 52.736 53.050 -0.047 0.000 0.926 1027 N CB 0.530 38.985 38.487 -0.052 0.000 1.078 1027 N HN 0.157 nan 8.380 nan 0.000 0.454 1028 Q N 1.364 121.140 119.800 -0.040 0.000 2.313 1028 Q HA 0.258 4.601 4.340 0.004 0.000 0.266 1028 Q C -0.064 175.910 176.000 -0.043 0.000 0.989 1028 Q CA -0.462 55.319 55.803 -0.038 0.000 0.890 1028 Q CB 0.359 29.080 28.738 -0.028 0.000 1.200 1028 Q HN 0.496 nan 8.270 nan 0.000 0.396 1029 V N 3.222 123.109 119.914 -0.047 0.000 2.530 1029 V HA 0.337 4.459 4.120 0.004 0.000 0.282 1029 V C 0.065 176.136 176.094 -0.038 0.000 1.048 1029 V CA -0.191 62.080 62.300 -0.050 0.000 0.997 1029 V CB 0.750 32.540 31.823 -0.056 0.000 0.987 1029 V HN 1.015 nan 8.190 nan 0.000 0.477 1030 E N 2.690 122.867 120.200 -0.039 0.000 2.343 1030 E HA 0.745 5.098 4.350 0.004 0.000 0.270 1030 E C 0.174 176.751 176.600 -0.038 0.000 0.895 1030 E CA -0.357 56.023 56.400 -0.033 0.000 0.767 1030 E CB 2.191 31.873 29.700 -0.031 0.000 1.248 1030 E HN 1.052 nan 8.360 nan 0.000 0.440 1031 G N 1.285 110.068 108.800 -0.028 0.000 2.796 1031 G HA2 -0.257 3.706 3.960 0.004 0.000 0.571 1031 G HA3 -0.257 3.706 3.960 0.004 0.000 0.571 1031 G C -0.081 174.813 174.900 -0.010 0.000 1.370 1031 G CA -0.088 44.995 45.100 -0.028 0.000 0.856 1031 G HN 0.589 nan 8.290 nan 0.000 0.538 1032 E N -1.537 118.662 120.200 -0.001 0.000 2.431 1032 E HA 0.357 4.710 4.350 0.004 0.000 0.200 1032 E C 0.718 177.338 176.600 0.035 0.000 0.995 1032 E CA 0.620 57.036 56.400 0.027 0.000 0.915 1032 E CB 0.989 30.713 29.700 0.040 0.000 0.930 1032 E HN 0.517 nan 8.360 nan 0.000 0.496 1033 V N 2.539 122.458 119.914 0.008 0.000 2.407 1033 V HA 0.279 4.401 4.120 0.004 0.000 0.291 1033 V C -0.558 175.524 176.094 -0.020 0.000 1.018 1033 V CA -0.900 61.407 62.300 0.012 0.000 0.842 1033 V CB 1.393 33.220 31.823 0.007 0.000 0.996 1033 V HN 0.031 nan 8.190 nan 0.000 0.426 1034 Q N 3.962 123.753 119.800 -0.015 0.000 2.266 1034 Q HA 0.633 4.976 4.340 0.004 0.000 0.261 1034 Q C -0.660 175.293 176.000 -0.077 0.000 0.985 1034 Q CA -0.574 55.195 55.803 -0.056 0.000 0.873 1034 Q CB 3.008 31.707 28.738 -0.065 0.000 1.306 1034 Q HN 0.654 nan 8.270 nan 0.000 0.447 1035 I N 1.919 122.423 120.570 -0.111 0.000 2.336 1035 I HA 0.360 4.533 4.170 0.004 0.000 0.292 1035 I C 0.099 176.090 176.117 -0.209 0.000 0.991 1035 I CA -0.975 60.239 61.300 -0.144 0.000 1.227 1035 I CB 1.358 39.286 38.000 -0.121 0.000 1.366 1035 I HN 0.280 nan 8.210 nan 0.000 0.466 1036 V N 2.004 121.713 119.914 -0.342 0.000 2.864 1036 V HA 0.753 4.876 4.120 0.004 0.000 0.314 1036 V C -0.318 175.450 176.094 -0.543 0.000 1.073 1036 V CA -0.340 61.684 62.300 -0.461 0.000 0.956 1036 V CB 1.919 33.403 31.823 -0.565 0.000 1.023 1036 V HN 0.670 nan 8.190 nan 0.000 0.435 1037 S N 1.478 116.960 115.700 -0.365 0.000 2.541 1037 S HA 0.823 5.296 4.470 0.004 0.000 0.280 1037 S C -0.004 174.534 174.600 -0.104 0.000 1.112 1037 S CA -0.177 57.895 58.200 -0.213 0.000 0.925 1037 S CB 2.128 65.258 63.200 -0.116 0.000 1.067 1037 S HN 1.319 nan 8.310 nan 0.000 0.479 1038 T N -0.710 113.863 114.554 0.032 0.000 2.876 1038 T HA 0.733 5.086 4.350 0.004 0.000 0.277 1038 T C 1.411 176.137 174.700 0.042 0.000 0.997 1038 T CA -0.164 61.976 62.100 0.067 0.000 0.966 1038 T CB 0.477 69.435 68.868 0.150 0.000 1.312 1038 T HN 0.518 nan 8.240 nan 0.000 0.598 1039 A N 0.313 123.156 122.820 0.038 0.000 2.015 1039 A HA 0.061 4.383 4.320 0.004 0.000 0.219 1039 A C 2.275 179.883 177.584 0.040 0.000 1.163 1039 A CA 1.998 54.052 52.037 0.028 0.000 0.646 1039 A CB -1.418 17.595 19.000 0.022 0.000 0.806 1039 A HN 1.053 nan 8.150 nan 0.000 0.448 1040 T N -4.336 110.253 114.554 0.059 0.000 2.985 1040 T HA 0.345 4.698 4.350 0.004 0.000 0.254 1040 T C 0.505 175.257 174.700 0.087 0.000 1.021 1040 T CA -0.135 62.002 62.100 0.062 0.000 0.957 1040 T CB 0.179 69.079 68.868 0.052 0.000 1.047 1040 T HN 0.441 nan 8.240 nan 0.000 0.511 1041 Q N 0.493 120.372 119.800 0.132 0.000 2.416 1041 Q HA 0.590 4.933 4.340 0.004 0.000 0.281 1041 Q C -1.550 174.590 176.000 0.233 0.000 1.067 1041 Q CA -0.742 55.181 55.803 0.199 0.000 0.809 1041 Q CB 2.648 31.538 28.738 0.253 0.000 1.418 1041 Q HN 0.107 nan 8.270 nan 0.000 0.411 1042 T N 1.975 116.661 114.554 0.220 0.000 2.861 1042 T HA 0.789 5.141 4.350 0.004 0.000 0.287 1042 T C -1.071 173.765 174.700 0.227 0.000 1.003 1042 T CA -0.446 61.710 62.100 0.094 0.000 0.977 1042 T CB 0.560 69.429 68.868 0.002 0.000 0.996 1042 T HN 0.506 nan 8.240 nan 0.000 0.448 1043 F N 0.276 120.223 119.950 -0.004 0.000 3.215 1043 F HA 0.801 5.331 4.527 0.005 0.000 0.326 1043 F C -2.173 173.632 175.800 0.008 0.000 1.189 1043 F CA -1.636 56.366 58.000 0.004 0.000 0.905 1043 F CB 0.735 39.735 39.000 0.001 0.000 1.485 1043 F HN 0.348 nan 8.300 nan 0.000 0.508 1044 L N 1.181 122.519 121.223 0.192 0.000 2.313 1044 L HA 0.950 5.292 4.340 0.004 0.000 0.268 1044 L C -0.592 176.386 176.870 0.181 0.000 1.010 1044 L CA -1.250 53.646 54.840 0.093 0.000 0.814 1044 L CB 1.801 43.934 42.059 0.123 0.000 1.304 1044 L HN 0.978 nan 8.230 nan 0.000 0.441 1045 A N 0.298 123.191 122.820 0.122 0.000 2.486 1045 A HA 0.800 5.123 4.320 0.004 0.000 0.300 1045 A C -0.935 176.751 177.584 0.169 0.000 1.048 1045 A CA -0.413 51.746 52.037 0.202 0.000 0.696 1045 A CB 1.893 21.017 19.000 0.205 0.000 1.278 1045 A HN 0.574 nan 8.150 nan 0.000 0.405 1046 T N 1.284 115.977 114.554 0.233 0.000 2.841 1046 T HA 0.481 4.834 4.350 0.004 0.000 0.285 1046 T C -0.135 174.732 174.700 0.279 0.000 0.991 1046 T CA -0.290 61.937 62.100 0.212 0.000 0.966 1046 T CB 1.497 70.486 68.868 0.201 0.000 0.962 1046 T HN 0.735 nan 8.240 nan 0.000 0.438 1047 S N 3.435 119.252 115.700 0.196 0.000 2.448 1047 S HA 0.598 5.071 4.470 0.004 0.000 0.279 1047 S C -0.394 174.346 174.600 0.234 0.000 1.195 1047 S CA -0.566 57.749 58.200 0.191 0.000 1.051 1047 S CB -0.581 62.680 63.200 0.102 0.000 0.948 1047 S HN 0.523 nan 8.310 nan 0.000 0.493 1048 I N 4.513 125.302 120.570 0.364 0.000 2.569 1048 I HA 0.378 4.551 4.170 0.004 0.000 0.290 1048 I C -0.179 176.158 176.117 0.367 0.000 1.088 1048 I CA -0.930 60.569 61.300 0.331 0.000 1.047 1048 I CB 1.890 40.066 38.000 0.292 0.000 1.237 1048 I HN 0.545 nan 8.210 nan 0.000 0.421 1049 N N 4.255 123.084 118.700 0.215 0.000 2.708 1049 N HA -0.198 4.544 4.740 0.004 0.000 0.249 1049 N C 0.869 176.473 175.510 0.156 0.000 1.097 1049 N CA 1.479 54.635 53.050 0.177 0.000 0.710 1049 N CB -0.992 37.617 38.487 0.203 0.000 1.032 1049 N HN 1.222 nan 8.380 nan 0.000 0.551 1050 G N -2.789 106.083 108.800 0.119 0.000 2.148 1050 G HA2 -0.281 3.681 3.960 0.004 0.000 0.254 1050 G HA3 -0.281 3.681 3.960 0.004 0.000 0.254 1050 G C -0.121 174.795 174.900 0.027 0.000 0.981 1050 G CA 0.391 45.533 45.100 0.071 0.000 0.670 1050 G HN 0.549 nan 8.290 nan 0.000 0.528 1051 V N 0.619 120.522 119.914 -0.018 0.000 2.588 1051 V HA 0.638 4.760 4.120 0.004 0.000 0.304 1051 V C 0.050 175.923 176.094 -0.368 0.000 1.042 1051 V CA -0.996 61.122 62.300 -0.304 0.000 0.877 1051 V CB 1.838 33.238 31.823 -0.706 0.000 0.996 1051 V HN 0.356 nan 8.190 nan 0.000 0.425 1052 L N 5.627 126.724 121.223 -0.211 0.000 2.325 1052 L HA 0.466 4.809 4.340 0.004 0.000 0.284 1052 L C -0.919 175.942 176.870 -0.015 0.000 1.089 1052 L CA 0.165 55.005 54.840 -0.001 0.000 0.836 1052 L CB 0.094 42.243 42.059 0.151 0.000 1.184 1052 L HN 0.613 nan 8.230 nan 0.000 0.444 1053 W N 4.325 125.742 121.300 0.194 0.000 2.512 1053 W HA 0.723 5.385 4.660 0.004 0.000 0.335 1053 W C 0.504 177.121 176.519 0.163 0.000 1.088 1053 W CA -0.399 57.022 57.345 0.126 0.000 1.236 1053 W CB 1.756 31.262 29.460 0.076 0.000 1.307 1053 W HN 0.508 nan 8.180 nan 0.000 0.567 1054 T N 0.130 114.896 114.554 0.354 0.000 2.671 1054 T HA 0.467 4.819 4.350 0.004 0.000 0.300 1054 T C -1.220 173.570 174.700 0.150 0.000 1.238 1054 T CA -0.754 61.525 62.100 0.297 0.000 1.020 1054 T CB 0.620 69.768 68.868 0.467 0.000 1.503 1054 T HN 0.406 nan 8.240 nan 0.000 0.497 1055 V N 2.453 122.379 119.914 0.020 0.000 2.530 1055 V HA 0.416 4.538 4.120 0.004 0.000 0.282 1055 V C 1.141 177.123 176.094 -0.188 0.000 1.048 1055 V CA -0.328 61.881 62.300 -0.152 0.000 0.997 1055 V CB 0.313 31.846 31.823 -0.483 0.000 0.987 1055 V HN 0.929 nan 8.190 nan 0.000 0.477 1056 Y N 4.824 125.045 120.300 -0.132 0.000 2.193 1056 Y HA -0.288 4.265 4.550 0.004 0.000 0.285 1056 Y C 2.551 178.386 175.900 -0.109 0.000 1.166 1056 Y CA 2.633 60.678 58.100 -0.091 0.000 1.181 1056 Y CB -0.236 38.205 38.460 -0.031 0.000 0.976 1056 Y HN 0.938 nan 8.280 nan 0.000 0.520 1057 H N -2.458 116.596 119.070 -0.027 0.000 2.545 1057 H HA 0.033 4.592 4.556 0.005 0.000 0.282 1057 H C 1.908 177.054 175.328 -0.304 0.000 1.020 1057 H CA 1.061 57.038 56.048 -0.118 0.000 1.243 1057 H CB -0.370 29.348 29.762 -0.074 0.000 1.377 1057 H HN 0.470 nan 8.280 nan 0.000 0.581 1058 G N 0.175 108.511 108.800 -0.772 0.000 2.641 1058 G HA2 0.168 4.130 3.960 0.004 0.000 0.207 1058 G HA3 0.168 4.130 3.960 0.004 0.000 0.207 1058 G C 1.743 176.327 174.900 -0.526 0.000 1.137 1058 G CA 0.439 44.878 45.100 -1.101 0.000 0.824 1058 G HN 0.528 nan 8.290 nan 0.000 0.547 1059 A N -0.057 122.589 122.820 -0.290 0.000 2.095 1059 A HA 0.520 4.842 4.320 0.004 0.000 0.212 1059 A C 1.949 179.442 177.584 -0.152 0.000 1.162 1059 A CA 1.431 53.506 52.037 0.063 0.000 0.753 1059 A CB -0.675 18.474 19.000 0.248 0.000 0.840 1059 A HN 1.553 nan 8.150 nan 0.000 0.468 1060 G N -0.065 108.410 108.800 -0.542 0.000 2.602 1060 G HA2 -0.393 3.570 3.960 0.004 0.000 0.306 1060 G HA3 -0.393 3.570 3.960 0.004 0.000 0.306 1060 G C 0.922 175.524 174.900 -0.497 0.000 1.301 1060 G CA 1.736 46.302 45.100 -0.889 0.000 0.974 1060 G HN 1.344 nan 8.290 nan 0.000 0.547 1061 T N -0.979 113.473 114.554 -0.171 0.000 3.235 1061 T HA 0.412 4.765 4.350 0.004 0.000 0.251 1061 T C 1.025 175.766 174.700 0.069 0.000 1.060 1061 T CA 0.569 62.681 62.100 0.019 0.000 0.949 1061 T CB -0.112 68.806 68.868 0.083 0.000 1.020 1061 T HN 0.682 nan 8.240 nan 0.000 0.564 1062 R N 2.577 123.137 120.500 0.099 0.000 2.679 1062 R HA 0.291 4.634 4.340 0.004 0.000 0.268 1062 R C 0.896 177.404 176.300 0.346 0.000 1.044 1062 R CA 0.072 56.281 56.100 0.182 0.000 1.105 1062 R CB 0.324 30.730 30.300 0.177 0.000 0.989 1062 R HN 0.520 nan 8.270 nan 0.000 0.447 1063 T N -0.158 114.534 114.554 0.231 0.000 2.813 1063 T HA 0.293 4.645 4.350 0.004 0.000 0.297 1063 T C 0.491 175.188 174.700 -0.004 0.000 1.036 1063 T CA -0.645 61.586 62.100 0.217 0.000 1.044 1063 T CB 0.785 69.697 68.868 0.073 0.000 0.993 1063 T HN 0.488 nan 8.240 nan 0.000 0.535 1064 I N 0.762 121.105 120.570 -0.379 0.000 2.493 1064 I HA 0.602 4.775 4.170 0.004 0.000 0.298 1064 I C 0.314 176.200 176.117 -0.386 0.000 0.998 1064 I CA -1.249 59.643 61.300 -0.681 0.000 1.137 1064 I CB 1.396 38.495 38.000 -1.502 0.000 1.310 1064 I HN 1.006 nan 8.210 nan 0.000 0.445 1065 A N 5.157 127.797 122.820 -0.300 0.000 2.462 1065 A HA 0.565 4.888 4.320 0.004 0.000 0.243 1065 A C -0.133 177.332 177.584 -0.198 0.000 1.076 1065 A CA 0.329 52.247 52.037 -0.198 0.000 0.773 1065 A CB 0.272 19.179 19.000 -0.155 0.000 1.010 1065 A HN 0.815 nan 8.150 nan 0.000 0.493 1066 S N 1.218 116.834 115.700 -0.141 0.000 2.596 1066 S HA 0.668 5.140 4.470 0.004 0.000 0.270 1066 S C -2.722 171.827 174.600 -0.084 0.000 1.155 1066 S CA -0.932 57.196 58.200 -0.120 0.000 0.827 1066 S CB 1.360 64.488 63.200 -0.119 0.000 1.130 1066 S HN 0.213 nan 8.310 nan 0.000 0.467 1067 P HA 0.101 nan 4.420 nan 0.000 0.221 1067 P C 0.910 178.183 177.300 -0.045 0.000 1.145 1067 P CA 1.961 65.029 63.100 -0.053 0.000 0.795 1067 P CB -0.152 31.520 31.700 -0.047 0.000 0.775 1068 K N -0.333 120.039 120.400 -0.046 0.000 2.440 1068 K HA 0.562 4.884 4.320 0.004 0.000 0.206 1068 K C 0.820 177.396 176.600 -0.039 0.000 1.025 1068 K CA 0.303 56.568 56.287 -0.038 0.000 1.135 1068 K CB -0.556 31.924 32.500 -0.032 0.000 0.856 1068 K HN 0.349 nan 8.250 nan 0.000 0.502 1069 G N 0.629 109.400 108.800 -0.048 0.000 2.566 1069 G HA2 -0.054 3.909 3.960 0.004 0.000 0.599 1069 G HA3 -0.054 3.909 3.960 0.004 0.000 0.599 1069 G C -3.155 171.709 174.900 -0.060 0.000 1.292 1069 G CA -0.442 44.629 45.100 -0.048 0.000 0.922 1069 G HN 0.262 nan 8.290 nan 0.000 0.514 1070 P HA 0.448 nan 4.420 nan 0.000 0.271 1070 P C -0.161 177.113 177.300 -0.043 0.000 1.216 1070 P CA -0.103 62.960 63.100 -0.063 0.000 0.771 1070 P CB 1.377 33.053 31.700 -0.040 0.000 0.864 1071 V N 4.173 124.051 119.914 -0.060 0.000 2.370 1071 V HA 0.202 4.325 4.120 0.004 0.000 0.283 1071 V C 0.777 176.946 176.094 0.125 0.000 1.023 1071 V CA -0.264 62.037 62.300 0.000 0.000 0.857 1071 V CB 1.269 33.071 31.823 -0.035 0.000 0.985 1071 V HN 0.529 nan 8.190 nan 0.000 0.443 1072 T N 4.766 119.392 114.554 0.121 0.000 2.926 1072 T HA 0.146 4.499 4.350 0.004 0.000 0.307 1072 T C 0.245 175.068 174.700 0.204 0.000 1.059 1072 T CA -0.135 62.054 62.100 0.148 0.000 1.122 1072 T CB 0.381 69.281 68.868 0.054 0.000 0.972 1072 T HN 0.698 nan 8.240 nan 0.000 0.545 1073 Q N 1.908 121.778 119.800 0.116 0.000 2.361 1073 Q HA 0.109 4.451 4.340 0.004 0.000 0.276 1073 Q C 1.147 177.027 176.000 -0.201 0.000 1.022 1073 Q CA 0.135 55.825 55.803 -0.188 0.000 0.898 1073 Q CB 0.514 29.056 28.738 -0.325 0.000 1.246 1073 Q HN 0.662 nan 8.270 nan 0.000 0.410 1074 M N 1.296 120.693 119.600 -0.338 0.000 2.357 1074 M HA 0.027 4.509 4.480 0.004 0.000 0.266 1074 M C -0.573 175.241 176.300 -0.811 0.000 1.095 1074 M CA 1.027 55.977 55.300 -0.583 0.000 1.156 1074 M CB 0.636 32.780 32.600 -0.760 0.000 1.365 1074 M HN 0.531 nan 8.290 nan 0.000 0.447 1075 Y N -0.787 119.418 120.300 -0.158 0.000 2.442 1075 Y HA 0.405 4.958 4.550 0.004 0.000 0.344 1075 Y C -0.644 175.214 175.900 -0.070 0.000 0.976 1075 Y CA -1.274 56.790 58.100 -0.059 0.000 1.040 1075 Y CB 1.766 40.253 38.460 0.044 0.000 1.228 1075 Y HN -0.223 nan 8.280 nan 0.000 0.451 1076 T N 2.881 117.511 114.554 0.128 0.000 3.011 1076 T HA 0.307 4.660 4.350 0.004 0.000 0.303 1076 T C -1.346 173.392 174.700 0.063 0.000 0.997 1076 T CA -0.940 61.212 62.100 0.087 0.000 1.007 1076 T CB 0.890 69.797 68.868 0.065 0.000 1.017 1076 T HN 0.495 nan 8.240 nan 0.000 0.443 1077 N N 2.809 121.530 118.700 0.035 0.000 2.653 1077 N HA 0.127 4.870 4.740 0.004 0.000 0.261 1077 N C 0.777 176.197 175.510 -0.151 0.000 1.216 1077 N CA -0.365 52.657 53.050 -0.046 0.000 0.784 1077 N CB 1.679 40.166 38.487 -0.000 0.000 1.327 1077 N HN 0.384 nan 8.380 nan 0.000 0.539 1078 V N 2.398 122.089 119.914 -0.372 0.000 2.469 1078 V HA -0.179 3.944 4.120 0.004 0.000 0.251 1078 V C 1.180 177.122 176.094 -0.253 0.000 1.064 1078 V CA 2.070 64.022 62.300 -0.580 0.000 1.066 1078 V CB -0.020 31.328 31.823 -0.792 0.000 0.667 1078 V HN 0.531 nan 8.190 nan 0.000 0.461 1079 D N -0.353 119.946 120.400 -0.168 0.000 2.219 1079 D HA -0.103 4.540 4.640 0.004 0.000 0.205 1079 D C 2.007 178.260 176.300 -0.078 0.000 0.970 1079 D CA 1.130 55.066 54.000 -0.106 0.000 0.851 1079 D CB -0.049 40.700 40.800 -0.084 0.000 0.943 1079 D HN 0.518 nan 8.370 nan 0.000 0.488 1080 K N 0.220 120.580 120.400 -0.068 0.000 2.374 1080 K HA -0.012 4.311 4.320 0.004 0.000 0.196 1080 K C -0.082 176.506 176.600 -0.020 0.000 1.023 1080 K CA -0.031 56.227 56.287 -0.049 0.000 1.103 1080 K CB 0.756 33.226 32.500 -0.051 0.000 0.848 1080 K HN -0.190 nan 8.250 nan 0.000 0.528 1081 D N 0.976 121.373 120.400 -0.006 0.000 2.800 1081 D HA -0.181 4.462 4.640 0.004 0.000 0.232 1081 D C -1.397 174.966 176.300 0.105 0.000 1.137 1081 D CA 0.490 54.535 54.000 0.076 0.000 0.718 1081 D CB -0.931 39.928 40.800 0.098 0.000 1.084 1081 D HN 0.085 nan 8.370 nan 0.000 0.432 1082 L N 0.078 121.361 121.223 0.100 0.000 2.386 1082 L HA 0.766 5.109 4.340 0.004 0.000 0.271 1082 L C -0.750 176.223 176.870 0.171 0.000 0.993 1082 L CA -0.808 54.107 54.840 0.126 0.000 0.819 1082 L CB 2.053 44.156 42.059 0.074 0.000 1.294 1082 L HN 0.074 nan 8.230 nan 0.000 0.414 1083 V N 1.091 121.094 119.914 0.149 0.000 3.040 1083 V HA 1.106 5.228 4.120 0.004 0.000 0.312 1083 V C -0.419 175.629 176.094 -0.077 0.000 1.115 1083 V CA 0.019 62.311 62.300 -0.014 0.000 0.998 1083 V CB 1.567 33.239 31.823 -0.252 0.000 1.042 1083 V HN 1.030 nan 8.190 nan 0.000 0.433 1084 G N 1.231 109.823 108.800 -0.346 0.000 2.706 1084 G HA2 0.647 4.610 3.960 0.004 0.000 0.297 1084 G HA3 0.647 4.610 3.960 0.004 0.000 0.297 1084 G C -1.719 172.813 174.900 -0.613 0.000 1.403 1084 G CA -0.626 44.131 45.100 -0.572 0.000 0.954 1084 G HN 0.778 nan 8.290 nan 0.000 0.500 1085 W N -0.254 120.907 121.300 -0.232 0.000 2.781 1085 W HA 0.612 5.274 4.660 0.004 0.000 0.345 1085 W C 0.601 176.992 176.519 -0.215 0.000 1.085 1085 W CA -0.869 56.364 57.345 -0.186 0.000 1.198 1085 W CB 1.295 30.683 29.460 -0.121 0.000 1.423 1085 W HN 0.898 nan 8.180 nan 0.000 0.532 1086 Q N 0.865 120.701 119.800 0.060 0.000 2.304 1086 Q HA 0.402 4.745 4.340 0.004 0.000 0.301 1086 Q C 0.267 176.277 176.000 0.016 0.000 1.063 1086 Q CA 0.603 56.409 55.803 0.006 0.000 0.947 1086 Q CB -0.039 28.697 28.738 -0.002 0.000 1.201 1086 Q HN 0.545 nan 8.270 nan 0.000 0.389 1087 A N 4.437 127.255 122.820 -0.003 0.000 2.546 1087 A HA 0.484 4.807 4.320 0.004 0.000 0.243 1087 A C -1.891 175.687 177.584 -0.010 0.000 1.063 1087 A CA -0.648 51.389 52.037 -0.000 0.000 0.757 1087 A CB -0.255 18.751 19.000 0.010 0.000 0.991 1087 A HN 0.747 nan 8.150 nan 0.000 0.503 1088 P HA 0.424 nan 4.420 nan 0.000 0.271 1088 P C 0.224 177.507 177.300 -0.027 0.000 1.218 1088 P CA 0.218 63.293 63.100 -0.041 0.000 0.780 1088 P CB 0.313 31.974 31.700 -0.065 0.000 0.901 1089 Q N 1.384 121.167 119.800 -0.028 0.000 2.286 1089 Q HA 0.387 4.730 4.340 0.004 0.000 0.290 1089 Q C 1.384 177.371 176.000 -0.022 0.000 1.049 1089 Q CA 0.438 56.228 55.803 -0.021 0.000 0.923 1089 Q CB -0.917 27.808 28.738 -0.022 0.000 1.183 1089 Q HN 0.952 nan 8.270 nan 0.000 0.383 1090 G N 0.492 109.283 108.800 -0.015 0.000 2.258 1090 G HA2 -0.195 3.768 3.960 0.004 0.000 0.233 1090 G HA3 -0.195 3.768 3.960 0.004 0.000 0.233 1090 G C 0.752 175.645 174.900 -0.013 0.000 1.006 1090 G CA 0.778 45.869 45.100 -0.015 0.000 0.620 1090 G HN 2.115 nan 8.290 nan 0.000 0.511 1091 S N 0.122 115.815 115.700 -0.011 0.000 2.584 1091 S HA 0.807 5.280 4.470 0.004 0.000 0.273 1091 S C 0.304 174.909 174.600 0.008 0.000 1.311 1091 S CA 0.862 59.059 58.200 -0.004 0.000 1.034 1091 S CB 1.741 64.939 63.200 -0.003 0.000 0.939 1091 S HN 1.702 nan 8.310 nan 0.000 0.513 1092 R N 1.019 121.527 120.500 0.014 0.000 2.720 1092 R HA 0.803 5.146 4.340 0.004 0.000 0.272 1092 R C -0.089 176.235 176.300 0.040 0.000 0.991 1092 R CA -0.882 55.233 56.100 0.025 0.000 1.010 1092 R CB 0.665 30.978 30.300 0.022 0.000 1.141 1092 R HN 0.793 nan 8.270 nan 0.000 0.494 1093 S N 0.692 116.423 115.700 0.053 0.000 2.549 1093 S HA 0.605 5.078 4.470 0.004 0.000 0.297 1093 S C 0.021 174.668 174.600 0.078 0.000 1.115 1093 S CA -0.535 57.711 58.200 0.077 0.000 1.059 1093 S CB 0.889 64.142 63.200 0.088 0.000 1.046 1093 S HN 0.492 nan 8.310 nan 0.000 0.506 1094 L N 2.442 123.721 121.223 0.095 0.000 2.452 1094 L HA 0.294 4.636 4.340 0.004 0.000 0.267 1094 L C 1.096 178.019 176.870 0.088 0.000 1.188 1094 L CA -0.445 54.453 54.840 0.096 0.000 0.821 1094 L CB 0.335 42.455 42.059 0.101 0.000 1.102 1094 L HN 0.668 nan 8.230 nan 0.000 0.470 1095 T N -0.284 114.320 114.554 0.084 0.000 2.882 1095 T HA 0.428 4.780 4.350 0.004 0.000 0.287 1095 T C -2.524 172.178 174.700 0.003 0.000 0.992 1095 T CA -2.030 60.076 62.100 0.011 0.000 1.076 1095 T CB 1.297 70.112 68.868 -0.088 0.000 0.961 1095 T HN 0.230 nan 8.240 nan 0.000 0.490 1096 P HA 0.199 nan 4.420 nan 0.000 0.268 1096 P C 0.036 177.310 177.300 -0.043 0.000 1.204 1096 P CA -0.719 62.370 63.100 -0.018 0.000 0.768 1096 P CB 0.238 31.922 31.700 -0.027 0.000 0.842 1097 C N 3.536 122.851 119.300 0.025 0.000 2.593 1097 C HA 0.319 4.782 4.460 0.004 0.000 0.409 1097 C C 1.511 176.511 174.990 0.016 0.000 1.304 1097 C CA 0.730 59.785 59.018 0.062 0.000 2.007 1097 C CB -0.954 26.851 27.740 0.108 0.000 2.614 1097 C HN 0.780 nan 8.230 nan 0.000 0.585 1098 T N 0.550 115.112 114.554 0.012 0.000 3.231 1098 T HA 0.075 4.427 4.350 0.004 0.000 0.292 1098 T C 0.806 175.523 174.700 0.030 0.000 1.001 1098 T CA 0.383 62.488 62.100 0.008 0.000 0.920 1098 T CB -0.918 67.939 68.868 -0.019 0.000 1.140 1098 T HN 0.974 nan 8.240 nan 0.000 0.525 1099 C N 0.196 119.531 119.300 0.058 0.000 2.791 1099 C HA 0.690 5.152 4.460 0.004 0.000 0.270 1099 C C 2.135 177.152 174.990 0.045 0.000 1.257 1099 C CA -0.160 58.893 59.018 0.058 0.000 1.699 1099 C CB -1.421 26.371 27.740 0.086 0.000 1.904 1099 C HN 0.891 nan 8.230 nan 0.000 0.603 1100 G N 1.904 110.729 108.800 0.042 0.000 2.249 1100 G HA2 -0.226 3.737 3.960 0.004 0.000 0.273 1100 G HA3 -0.226 3.737 3.960 0.004 0.000 0.273 1100 G C 0.129 175.049 174.900 0.033 0.000 1.036 1100 G CA 0.726 45.847 45.100 0.036 0.000 0.824 1100 G HN 1.072 nan 8.290 nan 0.000 0.504 1101 S N -0.906 114.816 115.700 0.036 0.000 2.562 1101 S HA 0.511 4.984 4.470 0.004 0.000 0.281 1101 S C 1.761 176.370 174.600 0.015 0.000 1.333 1101 S CA 0.597 58.814 58.200 0.028 0.000 1.052 1101 S CB 0.879 64.100 63.200 0.035 0.000 0.884 1101 S HN 0.588 nan 8.310 nan 0.000 0.506 1102 S N 2.476 118.179 115.700 0.006 0.000 2.446 1102 S HA 0.063 4.536 4.470 0.004 0.000 0.225 1102 S C 0.038 174.612 174.600 -0.042 0.000 1.016 1102 S CA 0.252 58.448 58.200 -0.007 0.000 0.943 1102 S CB -0.102 63.095 63.200 -0.005 0.000 0.786 1102 S HN 0.738 nan 8.310 nan 0.000 0.508 1103 D N 1.756 122.124 120.400 -0.052 0.000 2.280 1103 D HA 0.461 5.104 4.640 0.004 0.000 0.243 1103 D C -0.414 175.765 176.300 -0.202 0.000 1.129 1103 D CA 0.121 54.039 54.000 -0.137 0.000 0.848 1103 D CB 1.054 41.816 40.800 -0.063 0.000 1.107 1103 D HN 0.190 nan 8.370 nan 0.000 0.471 1104 L N 1.719 122.720 121.223 -0.369 0.000 2.279 1104 L HA 0.532 4.874 4.340 0.004 0.000 0.262 1104 L C -1.035 175.422 176.870 -0.689 0.000 1.019 1104 L CA -1.112 53.526 54.840 -0.336 0.000 0.823 1104 L CB 1.476 43.399 42.059 -0.228 0.000 1.358 1104 L HN 0.253 nan 8.230 nan 0.000 0.432 1105 Y N 1.163 121.414 120.300 -0.082 0.000 2.331 1105 Y HA 0.440 4.993 4.550 0.004 0.000 0.326 1105 Y C -0.612 175.238 175.900 -0.083 0.000 1.020 1105 Y CA -0.557 57.503 58.100 -0.067 0.000 1.136 1105 Y CB 2.011 40.441 38.460 -0.051 0.000 1.157 1105 Y HN 0.255 nan 8.280 nan 0.000 0.444 1106 L N 4.524 125.754 121.223 0.011 0.000 2.292 1106 L HA 0.729 5.071 4.340 0.004 0.000 0.284 1106 L C -1.080 175.790 176.870 -0.000 0.000 1.065 1106 L CA -0.483 54.328 54.840 -0.049 0.000 0.806 1106 L CB 1.014 42.975 42.059 -0.163 0.000 1.175 1106 L HN 0.409 nan 8.230 nan 0.000 0.431 1107 V N 4.480 124.394 119.914 -0.001 0.000 2.370 1107 V HA 0.451 4.574 4.120 0.004 0.000 0.279 1107 V C 0.553 176.642 176.094 -0.009 0.000 1.029 1107 V CA -0.223 62.084 62.300 0.011 0.000 0.870 1107 V CB 1.184 33.018 31.823 0.018 0.000 0.984 1107 V HN 0.957 nan 8.190 nan 0.000 0.451 1108 T N 2.168 116.708 114.554 -0.023 0.000 2.881 1108 T HA 0.329 4.681 4.350 0.004 0.000 0.278 1108 T C 1.191 175.839 174.700 -0.088 0.000 0.982 1108 T CA -0.511 61.553 62.100 -0.060 0.000 0.989 1108 T CB 0.927 69.725 68.868 -0.115 0.000 1.058 1108 T HN 0.744 nan 8.240 nan 0.000 0.529 1109 R N -0.116 120.283 120.500 -0.168 0.000 2.293 1109 R HA -0.051 4.291 4.340 0.004 0.000 0.219 1109 R C 0.956 177.026 176.300 -0.383 0.000 1.091 1109 R CA 1.093 57.033 56.100 -0.267 0.000 1.004 1109 R CB -0.547 29.559 30.300 -0.324 0.000 0.865 1109 R HN 0.690 nan 8.270 nan 0.000 0.469 1110 H N 0.237 119.261 119.070 -0.076 0.000 2.549 1110 H HA 0.347 4.906 4.556 0.004 0.000 0.279 1110 H C 0.790 176.100 175.328 -0.031 0.000 1.018 1110 H CA 0.271 56.279 56.048 -0.066 0.000 1.175 1110 H CB 1.026 30.713 29.762 -0.126 0.000 1.485 1110 H HN 0.399 nan 8.280 nan 0.000 0.543 1111 A N 0.977 123.816 122.820 0.032 0.000 2.905 1111 A HA -0.188 4.135 4.320 0.004 0.000 0.260 1111 A C -0.190 177.432 177.584 0.064 0.000 1.398 1111 A CA 0.735 52.795 52.037 0.037 0.000 0.840 1111 A CB -1.860 17.173 19.000 0.055 0.000 1.059 1111 A HN 0.367 nan 8.150 nan 0.000 0.647 1112 D N -0.375 120.066 120.400 0.068 0.000 2.345 1112 D HA 0.424 5.067 4.640 0.004 0.000 0.247 1112 D C 0.062 176.416 176.300 0.089 0.000 1.108 1112 D CA 0.178 54.240 54.000 0.103 0.000 0.894 1112 D CB 1.540 42.444 40.800 0.172 0.000 1.203 1112 D HN 0.219 nan 8.370 nan 0.000 0.430 1113 V N 3.818 123.793 119.914 0.101 0.000 2.313 1113 V HA 0.279 4.402 4.120 0.004 0.000 0.278 1113 V C 0.345 176.531 176.094 0.155 0.000 1.017 1113 V CA -0.594 61.772 62.300 0.110 0.000 0.823 1113 V CB 0.822 32.689 31.823 0.072 0.000 1.010 1113 V HN 0.346 nan 8.190 nan 0.000 0.443 1114 I N 8.017 128.668 120.570 0.134 0.000 2.321 1114 I HA 0.374 4.546 4.170 0.004 0.000 0.291 1114 I C -2.161 173.976 176.117 0.033 0.000 0.998 1114 I CA -2.057 59.297 61.300 0.091 0.000 1.227 1114 I CB 2.351 40.387 38.000 0.060 0.000 1.368 1114 I HN 0.367 nan 8.210 nan 0.000 0.466 1115 P HA 0.175 nan 4.420 nan 0.000 0.276 1115 P C -0.769 176.413 177.300 -0.197 0.000 1.230 1115 P CA -0.075 62.895 63.100 -0.218 0.000 0.776 1115 P CB 1.473 33.092 31.700 -0.135 0.000 0.888 1116 V N 4.075 123.818 119.914 -0.286 0.000 2.760 1116 V HA 0.443 4.566 4.120 0.004 0.000 0.309 1116 V C 0.201 176.191 176.094 -0.174 0.000 1.077 1116 V CA -0.808 61.389 62.300 -0.171 0.000 0.910 1116 V CB 2.434 34.172 31.823 -0.142 0.000 1.008 1116 V HN 0.479 nan 8.190 nan 0.000 0.424 1117 R N 2.964 123.411 120.500 -0.089 0.000 2.338 1117 R HA 0.538 4.880 4.340 0.004 0.000 0.317 1117 R C -0.059 176.239 176.300 -0.004 0.000 0.968 1117 R CA -0.609 55.454 56.100 -0.062 0.000 0.849 1117 R CB 1.129 31.403 30.300 -0.044 0.000 1.128 1117 R HN 0.731 nan 8.270 nan 0.000 0.448 1118 R N 2.701 123.207 120.500 0.010 0.000 2.543 1118 R HA 0.113 4.455 4.340 0.004 0.000 0.277 1118 R C 0.465 176.804 176.300 0.066 0.000 1.074 1118 R CA 0.031 56.179 56.100 0.079 0.000 1.076 1118 R CB 0.673 31.027 30.300 0.090 0.000 0.993 1118 R HN 0.641 nan 8.270 nan 0.000 0.459 1119 R N 1.591 122.140 120.500 0.083 0.000 2.225 1119 R HA 0.232 4.575 4.340 0.004 0.000 0.194 1119 R C 0.631 176.947 176.300 0.026 0.000 0.949 1119 R CA 0.710 56.835 56.100 0.042 0.000 1.088 1119 R CB 1.143 31.462 30.300 0.032 0.000 1.106 1119 R HN 0.803 nan 8.270 nan 0.000 0.566 1120 G N -0.297 108.517 108.800 0.025 0.000 2.772 1120 G HA2 0.108 4.071 3.960 0.004 0.000 0.284 1120 G HA3 0.108 4.071 3.960 0.004 0.000 0.284 1120 G C -0.524 174.376 174.900 -0.001 0.000 1.217 1120 G CA -0.291 44.809 45.100 -0.001 0.000 0.831 1120 G HN -0.160 nan 8.290 nan 0.000 0.523 1121 D N 0.243 120.614 120.400 -0.049 0.000 2.144 1121 D HA -0.045 4.598 4.640 0.004 0.000 0.199 1121 D C 2.177 178.330 176.300 -0.244 0.000 0.984 1121 D CA 2.124 56.085 54.000 -0.065 0.000 0.834 1121 D CB 0.055 40.808 40.800 -0.078 0.000 0.955 1121 D HN 0.389 nan 8.370 nan 0.000 0.465 1122 S N -1.410 114.000 115.700 -0.482 0.000 2.952 1122 S HA 0.332 4.805 4.470 0.004 0.000 0.251 1122 S C 0.372 174.348 174.600 -1.040 0.000 1.021 1122 S CA -0.728 56.812 58.200 -1.101 0.000 1.067 1122 S CB 1.177 64.021 63.200 -0.594 0.000 1.002 1122 S HN -0.103 nan 8.310 nan 0.000 0.574 1123 R N 0.318 120.506 120.500 -0.521 0.000 2.673 1123 R HA 0.718 5.061 4.340 0.004 0.000 0.281 1123 R C -0.702 175.731 176.300 0.220 0.000 0.991 1123 R CA -0.266 55.783 56.100 -0.086 0.000 0.896 1123 R CB 2.132 32.398 30.300 -0.056 0.000 1.201 1123 R HN 0.384 nan 8.270 nan 0.000 0.457 1124 G N 0.225 109.193 108.800 0.281 0.000 2.612 1124 G HA2 0.418 4.381 3.960 0.004 0.000 0.298 1124 G HA3 0.418 4.381 3.960 0.004 0.000 0.298 1124 G C -0.947 174.013 174.900 0.101 0.000 1.336 1124 G CA -0.458 44.757 45.100 0.191 0.000 0.953 1124 G HN 0.481 nan 8.290 nan 0.000 0.482 1125 S N 0.540 116.268 115.700 0.047 0.000 2.541 1125 S HA 0.659 5.132 4.470 0.004 0.000 0.283 1125 S C -0.026 174.573 174.600 -0.002 0.000 1.196 1125 S CA -0.740 57.474 58.200 0.024 0.000 1.062 1125 S CB 1.368 64.575 63.200 0.011 0.000 1.009 1125 S HN 0.525 nan 8.310 nan 0.000 0.502 1126 L N 2.942 124.163 121.223 -0.003 0.000 2.380 1126 L HA 0.186 4.529 4.340 0.004 0.000 0.273 1126 L C 0.739 177.590 176.870 -0.030 0.000 1.138 1126 L CA -0.824 54.001 54.840 -0.025 0.000 0.832 1126 L CB 0.378 42.424 42.059 -0.022 0.000 1.124 1126 L HN 0.646 nan 8.230 nan 0.000 0.454 1127 L N 1.351 122.549 121.223 -0.042 0.000 2.179 1127 L HA 0.014 4.356 4.340 0.004 0.000 0.208 1127 L C 0.802 177.652 176.870 -0.034 0.000 1.096 1127 L CA 1.111 55.929 54.840 -0.037 0.000 0.779 1127 L CB -0.448 41.587 42.059 -0.041 0.000 0.922 1127 L HN 0.493 nan 8.230 nan 0.000 0.443 1128 S N -0.176 115.498 115.700 -0.044 0.000 2.530 1128 S HA 0.486 4.958 4.470 0.004 0.000 0.322 1128 S C -2.373 172.186 174.600 -0.067 0.000 1.085 1128 S CA -1.167 57.001 58.200 -0.055 0.000 1.096 1128 S CB 1.484 64.644 63.200 -0.066 0.000 0.988 1128 S HN -0.090 nan 8.310 nan 0.000 0.466 1129 P HA 0.148 nan 4.420 nan 0.000 0.265 1129 P C -0.379 176.864 177.300 -0.094 0.000 1.187 1129 P CA 0.004 63.072 63.100 -0.053 0.000 0.766 1129 P CB 0.462 32.139 31.700 -0.038 0.000 0.820 1130 R N 2.942 123.391 120.500 -0.085 0.000 2.771 1130 R HA 0.459 4.802 4.340 0.004 0.000 0.274 1130 R C -2.713 173.570 176.300 -0.028 0.000 0.987 1130 R CA -2.167 53.854 56.100 -0.132 0.000 0.908 1130 R CB 1.667 31.836 30.300 -0.219 0.000 1.213 1130 R HN 0.302 nan 8.270 nan 0.000 0.468 1131 P HA 0.121 nan 4.420 nan 0.000 0.269 1131 P C 0.863 178.234 177.300 0.118 0.000 1.209 1131 P CA -0.102 63.032 63.100 0.056 0.000 0.776 1131 P CB 0.717 32.455 31.700 0.063 0.000 0.876 1132 I N 1.676 122.312 120.570 0.110 0.000 2.248 1132 I HA -0.318 3.855 4.170 0.004 0.000 0.248 1132 I C 2.508 178.727 176.117 0.170 0.000 1.107 1132 I CA 2.310 63.693 61.300 0.138 0.000 1.373 1132 I CB -0.624 37.439 38.000 0.105 0.000 1.055 1132 I HN 0.435 nan 8.210 nan 0.000 0.418 1133 S N -0.039 115.753 115.700 0.153 0.000 2.419 1133 S HA -0.295 4.177 4.470 0.004 0.000 0.235 1133 S C 2.078 176.804 174.600 0.209 0.000 1.019 1133 S CA 1.038 59.332 58.200 0.156 0.000 0.982 1133 S CB -0.901 62.374 63.200 0.125 0.000 0.789 1133 S HN 0.572 nan 8.310 nan 0.000 0.490 1134 Y N 1.760 122.118 120.300 0.096 0.000 2.352 1134 Y HA 0.182 4.734 4.550 0.004 0.000 0.292 1134 Y C 1.798 177.786 175.900 0.146 0.000 1.136 1134 Y CA 1.273 59.439 58.100 0.110 0.000 1.227 1134 Y CB -0.083 38.419 38.460 0.069 0.000 0.991 1134 Y HN 0.262 nan 8.280 nan 0.000 0.545 1135 L N -0.136 121.249 121.223 0.269 0.000 2.554 1135 L HA 0.154 4.497 4.340 0.004 0.000 0.225 1135 L C 1.251 178.286 176.870 0.276 0.000 1.104 1135 L CA 0.170 55.157 54.840 0.244 0.000 0.866 1135 L CB -0.670 41.575 42.059 0.310 0.000 1.047 1135 L HN -0.059 nan 8.230 nan 0.000 0.468 1136 K N 1.108 121.635 120.400 0.213 0.000 2.472 1136 K HA 0.365 4.688 4.320 0.004 0.000 0.280 1136 K C 1.217 177.912 176.600 0.158 0.000 1.028 1136 K CA 0.520 56.915 56.287 0.180 0.000 1.045 1136 K CB -0.617 31.968 32.500 0.143 0.000 0.902 1136 K HN 0.467 nan 8.250 nan 0.000 0.478 1137 G N 0.865 109.769 108.800 0.173 0.000 2.176 1137 G HA2 -0.222 3.741 3.960 0.004 0.000 0.253 1137 G HA3 -0.222 3.741 3.960 0.004 0.000 0.253 1137 G C 1.061 176.059 174.900 0.163 0.000 0.979 1137 G CA 0.716 45.912 45.100 0.159 0.000 0.641 1137 G HN 1.136 nan 8.290 nan 0.000 0.530 1138 S N -0.028 115.815 115.700 0.239 0.000 2.540 1138 S HA 0.598 5.070 4.470 0.004 0.000 0.218 1138 S C 1.361 176.233 174.600 0.453 0.000 0.977 1138 S CA 0.682 59.057 58.200 0.291 0.000 0.918 1138 S CB 0.534 63.881 63.200 0.244 0.000 0.806 1138 S HN 1.577 nan 8.310 nan 0.000 0.496 1139 A N 0.984 123.986 122.820 0.302 0.000 2.565 1139 A HA 0.461 4.783 4.320 0.004 0.000 0.237 1139 A C 1.522 179.218 177.584 0.188 0.000 1.053 1139 A CA 0.736 52.817 52.037 0.072 0.000 0.755 1139 A CB -0.626 18.329 19.000 -0.076 0.000 0.980 1139 A HN 0.995 nan 8.150 nan 0.000 0.506 1140 G N 1.290 110.190 108.800 0.166 0.000 2.195 1140 G HA2 0.014 3.976 3.960 0.004 0.000 0.246 1140 G HA3 0.014 3.976 3.960 0.004 0.000 0.246 1140 G C 0.902 175.944 174.900 0.237 0.000 0.984 1140 G CA 0.445 45.679 45.100 0.223 0.000 0.633 1140 G HN 1.955 nan 8.290 nan 0.000 0.525 1141 G N 0.452 109.410 108.800 0.263 0.000 2.562 1141 G HA2 0.672 4.635 3.960 0.004 0.000 0.275 1141 G HA3 0.672 4.635 3.960 0.004 0.000 0.275 1141 G C -2.238 172.772 174.900 0.183 0.000 1.196 1141 G CA -0.564 44.657 45.100 0.202 0.000 0.908 1141 G HN 0.288 nan 8.290 nan 0.000 0.524 1142 P HA 0.318 nan 4.420 nan 0.000 0.286 1142 P C -0.806 176.506 177.300 0.020 0.000 1.261 1142 P CA -0.580 62.563 63.100 0.070 0.000 0.821 1142 P CB 1.866 33.601 31.700 0.057 0.000 1.013 1143 L N 3.593 124.781 121.223 -0.057 0.000 2.272 1143 L HA 0.449 4.792 4.340 0.004 0.000 0.289 1143 L C 0.403 177.213 176.870 -0.100 0.000 1.032 1143 L CA -0.414 54.335 54.840 -0.152 0.000 0.810 1143 L CB 0.601 42.398 42.059 -0.437 0.000 1.205 1143 L HN 0.341 nan 8.230 nan 0.000 0.422 1144 L N 2.950 124.164 121.223 -0.015 0.000 2.330 1144 L HA 0.547 4.890 4.340 0.004 0.000 0.271 1144 L C 0.521 177.438 176.870 0.079 0.000 1.013 1144 L CA -0.782 54.078 54.840 0.033 0.000 0.816 1144 L CB 2.180 44.269 42.059 0.051 0.000 1.287 1144 L HN 0.694 nan 8.230 nan 0.000 0.435 1145 C N 0.055 119.391 119.300 0.060 0.000 2.470 1145 C HA 0.378 4.841 4.460 0.004 0.000 0.350 1145 C C -1.152 173.903 174.990 0.110 0.000 1.341 1145 C CA -1.099 57.969 59.018 0.083 0.000 2.440 1145 C CB 0.617 28.391 27.740 0.057 0.000 2.295 1145 C HN 0.670 nan 8.230 nan 0.000 0.645 1146 P HA 0.026 nan 4.420 nan 0.000 0.220 1146 P C 1.210 178.450 177.300 -0.101 0.000 1.148 1146 P CA 2.347 65.495 63.100 0.081 0.000 0.803 1146 P CB -0.157 31.613 31.700 0.116 0.000 0.782 1147 A N -0.901 121.818 122.820 -0.168 0.000 2.251 1147 A HA 0.444 4.766 4.320 0.004 0.000 0.209 1147 A C 1.608 178.903 177.584 -0.483 0.000 1.187 1147 A CA 0.643 52.475 52.037 -0.341 0.000 0.823 1147 A CB -1.272 17.462 19.000 -0.442 0.000 0.846 1147 A HN 0.234 nan 8.150 nan 0.000 0.486 1148 G N -0.789 107.829 108.800 -0.304 0.000 2.143 1148 G HA2 -0.260 3.703 3.960 0.004 0.000 0.248 1148 G HA3 -0.260 3.703 3.960 0.004 0.000 0.248 1148 G C -0.058 174.782 174.900 -0.099 0.000 0.991 1148 G CA 0.480 45.471 45.100 -0.182 0.000 0.689 1148 G HN 0.834 nan 8.290 nan 0.000 0.522 1149 H N 0.066 119.142 119.070 0.011 0.000 2.505 1149 H HA 0.615 5.174 4.556 0.004 0.000 0.351 1149 H C 0.788 176.119 175.328 0.004 0.000 1.151 1149 H CA -0.386 55.668 56.048 0.010 0.000 1.339 1149 H CB 1.309 31.077 29.762 0.010 0.000 1.483 1149 H HN 0.481 nan 8.280 nan 0.000 0.558 1150 A N 2.140 125.042 122.820 0.137 0.000 2.404 1150 A HA 0.203 4.526 4.320 0.004 0.000 0.273 1150 A C 0.822 178.419 177.584 0.020 0.000 1.144 1150 A CA -0.480 51.590 52.037 0.055 0.000 0.806 1150 A CB 0.118 19.146 19.000 0.047 0.000 1.080 1150 A HN 0.622 nan 8.150 nan 0.000 0.509 1151 V N 2.522 122.413 119.914 -0.037 0.000 3.125 1151 V HA 0.382 4.505 4.120 0.004 0.000 0.249 1151 V C 1.254 177.295 176.094 -0.089 0.000 1.113 1151 V CA 1.336 63.590 62.300 -0.076 0.000 1.106 1151 V CB -0.270 31.461 31.823 -0.153 0.000 0.768 1151 V HN 1.223 nan 8.190 nan 0.000 0.468 1152 G N -0.452 108.274 108.800 -0.124 0.000 2.489 1152 G HA2 0.478 4.441 3.960 0.004 0.000 0.291 1152 G HA3 0.478 4.441 3.960 0.004 0.000 0.291 1152 G C -1.827 173.084 174.900 0.019 0.000 1.487 1152 G CA -0.597 44.494 45.100 -0.016 0.000 0.795 1152 G HN -0.157 nan 8.290 nan 0.000 0.513 1153 I N 1.459 122.105 120.570 0.126 0.000 2.321 1153 I HA 0.325 4.498 4.170 0.004 0.000 0.291 1153 I C 0.022 176.303 176.117 0.272 0.000 0.998 1153 I CA -0.965 60.430 61.300 0.159 0.000 1.227 1153 I CB 1.094 39.158 38.000 0.107 0.000 1.368 1153 I HN 0.474 nan 8.210 nan 0.000 0.466 1154 F N 7.880 127.912 119.950 0.135 0.000 2.578 1154 F HA 0.097 4.626 4.527 0.004 0.000 0.376 1154 F C 1.351 177.253 175.800 0.171 0.000 1.085 1154 F CA 0.113 58.215 58.000 0.171 0.000 1.260 1154 F CB 0.414 39.489 39.000 0.125 0.000 1.095 1154 F HN 0.625 nan 8.300 nan 0.000 0.573 1155 R N 3.765 124.035 120.500 -0.384 0.000 2.412 1155 R HA 0.721 5.063 4.340 0.004 0.000 0.212 1155 R C -0.745 175.236 176.300 -0.532 0.000 0.878 1155 R CA 0.300 56.175 56.100 -0.374 0.000 1.022 1155 R CB 0.324 30.586 30.300 -0.064 0.000 1.265 1155 R HN 0.580 nan 8.270 nan 0.000 0.620 1156 A N 0.904 123.372 122.820 -0.586 0.000 2.589 1156 A HA 0.756 5.078 4.320 0.004 0.000 0.296 1156 A C -1.451 176.168 177.584 0.059 0.000 1.062 1156 A CA -0.524 51.355 52.037 -0.264 0.000 0.686 1156 A CB 1.563 20.479 19.000 -0.141 0.000 1.282 1156 A HN 0.344 nan 8.150 nan 0.000 0.404 1157 A N 0.683 123.603 122.820 0.168 0.000 2.304 1157 A HA 0.669 4.992 4.320 0.004 0.000 0.301 1157 A C -0.348 177.316 177.584 0.133 0.000 1.132 1157 A CA -0.354 51.842 52.037 0.265 0.000 0.819 1157 A CB 0.537 19.692 19.000 0.258 0.000 1.094 1157 A HN 1.460 nan 8.150 nan 0.000 0.492 1158 V N 2.501 122.489 119.914 0.122 0.000 2.370 1158 V HA 0.632 4.755 4.120 0.004 0.000 0.283 1158 V C 0.222 176.352 176.094 0.060 0.000 1.023 1158 V CA 0.116 62.457 62.300 0.069 0.000 0.857 1158 V CB 0.826 32.682 31.823 0.055 0.000 0.985 1158 V HN 1.144 nan 8.190 nan 0.000 0.443 1159 S N 2.964 118.690 115.700 0.043 0.000 2.556 1159 S HA 0.776 5.249 4.470 0.004 0.000 0.271 1159 S C -0.736 173.879 174.600 0.025 0.000 1.135 1159 S CA -0.682 57.542 58.200 0.039 0.000 0.858 1159 S CB 2.443 65.672 63.200 0.049 0.000 1.114 1159 S HN 0.528 nan 8.310 nan 0.000 0.468 1160 T N 2.104 116.670 114.554 0.021 0.000 2.861 1160 T HA 0.597 4.950 4.350 0.004 0.000 0.287 1160 T C -0.114 174.595 174.700 0.015 0.000 1.003 1160 T CA -0.772 61.337 62.100 0.014 0.000 0.977 1160 T CB 1.160 70.034 68.868 0.010 0.000 0.996 1160 T HN 0.810 nan 8.240 nan 0.000 0.448 1161 R N 1.483 121.991 120.500 0.013 0.000 3.610 1161 R HA -0.242 4.100 4.340 0.004 0.000 0.274 1161 R C 1.192 177.503 176.300 0.017 0.000 1.123 1161 R CA 0.862 56.970 56.100 0.013 0.000 0.747 1161 R CB -1.897 28.409 30.300 0.010 0.000 1.149 1161 R HN 1.282 nan 8.270 nan 0.000 0.471 1162 G N -1.719 107.095 108.800 0.023 0.000 2.159 1162 G HA2 -0.312 3.650 3.960 0.004 0.000 0.256 1162 G HA3 -0.312 3.650 3.960 0.004 0.000 0.256 1162 G C 0.086 175.007 174.900 0.035 0.000 0.977 1162 G CA 0.080 45.198 45.100 0.031 0.000 0.652 1162 G HN 0.277 nan 8.290 nan 0.000 0.531 1163 V N 1.078 121.009 119.914 0.027 0.000 2.384 1163 V HA 0.765 4.888 4.120 0.004 0.000 0.287 1163 V C 0.693 176.804 176.094 0.030 0.000 1.020 1163 V CA -0.397 61.917 62.300 0.023 0.000 0.850 1163 V CB 1.455 33.284 31.823 0.009 0.000 0.987 1163 V HN 1.056 nan 8.190 nan 0.000 0.436 1164 A N 4.335 127.179 122.820 0.040 0.000 2.362 1164 A HA 0.539 4.862 4.320 0.004 0.000 0.276 1164 A C 0.695 178.298 177.584 0.032 0.000 1.153 1164 A CA -0.216 51.854 52.037 0.054 0.000 0.813 1164 A CB 0.332 19.385 19.000 0.088 0.000 1.081 1164 A HN 0.914 nan 8.150 nan 0.000 0.507 1165 K N 0.592 121.012 120.400 0.033 0.000 2.402 1165 K HA 0.465 4.787 4.320 0.004 0.000 0.203 1165 K C 0.133 176.751 176.600 0.030 0.000 1.077 1165 K CA 0.799 57.098 56.287 0.020 0.000 1.051 1165 K CB 0.808 33.315 32.500 0.012 0.000 0.907 1165 K HN 0.860 nan 8.250 nan 0.000 0.554 1166 A N 0.315 123.167 122.820 0.054 0.000 2.602 1166 A HA 0.637 4.960 4.320 0.004 0.000 0.290 1166 A C -1.494 176.169 177.584 0.131 0.000 1.114 1166 A CA -0.759 51.324 52.037 0.075 0.000 0.683 1166 A CB 1.335 20.373 19.000 0.063 0.000 1.281 1166 A HN -0.051 nan 8.150 nan 0.000 0.416 1167 V N -1.293 118.729 119.914 0.180 0.000 2.789 1167 V HA 0.785 4.908 4.120 0.004 0.000 0.311 1167 V C -1.470 174.813 176.094 0.316 0.000 1.073 1167 V CA -0.874 61.621 62.300 0.325 0.000 0.921 1167 V CB 1.979 33.993 31.823 0.318 0.000 1.009 1167 V HN 0.690 nan 8.190 nan 0.000 0.426 1168 D N 3.560 124.135 120.400 0.292 0.000 2.217 1168 D HA 0.712 5.354 4.640 0.004 0.000 0.243 1168 D C -0.604 175.835 176.300 0.232 0.000 1.054 1168 D CA 0.213 54.279 54.000 0.109 0.000 0.838 1168 D CB 1.884 42.684 40.800 0.000 0.000 1.162 1168 D HN 0.665 nan 8.370 nan 0.000 0.472 1169 F N -0.528 119.478 119.950 0.095 0.000 2.640 1169 F HA 0.642 5.172 4.527 0.004 0.000 0.324 1169 F C -0.658 175.153 175.800 0.017 0.000 1.077 1169 F CA -1.373 56.678 58.000 0.085 0.000 0.965 1169 F CB 0.766 39.844 39.000 0.131 0.000 1.351 1169 F HN 0.044 nan 8.300 nan 0.000 0.487 1170 I N 3.590 124.295 120.570 0.225 0.000 2.312 1170 I HA 0.320 4.492 4.170 0.004 0.000 0.291 1170 I C -2.264 173.962 176.117 0.182 0.000 1.031 1170 I CA -2.029 59.316 61.300 0.076 0.000 1.293 1170 I CB 1.056 39.061 38.000 0.007 0.000 1.403 1170 I HN 0.322 nan 8.210 nan 0.000 0.484 1171 P HA 0.002 nan 4.420 nan 0.000 0.274 1171 P C 0.834 178.144 177.300 0.016 0.000 1.231 1171 P CA -0.197 63.022 63.100 0.198 0.000 0.790 1171 P CB 1.719 33.492 31.700 0.122 0.000 0.951 1172 V N 1.801 121.718 119.914 0.005 0.000 2.594 1172 V HA -0.271 3.852 4.120 0.004 0.000 0.253 1172 V C 2.704 178.724 176.094 -0.123 0.000 1.069 1172 V CA 2.971 65.211 62.300 -0.099 0.000 1.082 1172 V CB -1.487 30.300 31.823 -0.061 0.000 0.680 1172 V HN 0.711 nan 8.190 nan 0.000 0.469 1173 E N -1.141 119.017 120.200 -0.070 0.000 2.153 1173 E HA -0.239 4.114 4.350 0.004 0.000 0.194 1173 E C 2.323 178.857 176.600 -0.110 0.000 0.988 1173 E CA 1.646 58.003 56.400 -0.072 0.000 0.811 1173 E CB -0.948 28.729 29.700 -0.039 0.000 0.746 1173 E HN 0.698 nan 8.360 nan 0.000 0.466 1174 S N -0.589 115.033 115.700 -0.131 0.000 2.428 1174 S HA 0.017 4.490 4.470 0.004 0.000 0.230 1174 S C 2.072 176.519 174.600 -0.255 0.000 1.014 1174 S CA 0.849 58.956 58.200 -0.155 0.000 0.957 1174 S CB -0.384 62.738 63.200 -0.131 0.000 0.784 1174 S HN 0.534 nan 8.310 nan 0.000 0.499 1175 L N 1.087 122.070 121.223 -0.400 0.000 2.056 1175 L HA 0.017 4.359 4.340 0.004 0.000 0.207 1175 L C 3.141 179.769 176.870 -0.405 0.000 1.078 1175 L CA 1.727 56.139 54.840 -0.713 0.000 0.749 1175 L CB -1.290 40.076 42.059 -1.155 0.000 0.901 1175 L HN 0.478 nan 8.230 nan 0.000 0.433 1176 E N 0.187 120.246 120.200 -0.236 0.000 2.152 1176 E HA -0.159 4.194 4.350 0.004 0.000 0.192 1176 E C 2.157 178.700 176.600 -0.095 0.000 0.983 1176 E CA 1.662 57.992 56.400 -0.117 0.000 0.818 1176 E CB -1.148 28.508 29.700 -0.074 0.000 0.758 1176 E HN 0.446 nan 8.360 nan 0.000 0.467 1177 T N 0.428 114.919 114.554 -0.106 0.000 2.777 1177 T HA -0.131 4.222 4.350 0.004 0.000 0.266 1177 T C 2.276 176.933 174.700 -0.071 0.000 1.040 1177 T CA 1.691 63.747 62.100 -0.073 0.000 1.141 1177 T CB -0.418 68.410 68.868 -0.067 0.000 0.868 1177 T HN 0.545 nan 8.240 nan 0.000 0.444 1178 T N 3.108 117.590 114.554 -0.119 0.000 2.684 1178 T HA 0.003 4.356 4.350 0.004 0.000 0.267 1178 T C 1.138 175.741 174.700 -0.160 0.000 1.036 1178 T CA 1.137 63.171 62.100 -0.110 0.000 1.148 1178 T CB -0.317 68.479 68.868 -0.121 0.000 0.863 1178 T HN 0.551 nan 8.240 nan 0.000 0.436 1179 M N 0.000 119.450 119.600 -0.249 0.000 2.572 1179 M HA 0.000 4.483 4.480 0.004 0.000 0.227 1179 M CA 0.000 55.198 55.300 -0.170 0.000 0.988 1179 M CB 0.000 32.476 32.600 -0.207 0.000 1.302 1179 M HN 0.000 nan 8.290 nan 0.000 0.411