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 3m5o_1_A 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 0.005 0.000 1.292 983 M N 1.762 121.260 119.600 -0.169 0.000 2.254 983 M HA 0.149 4.629 4.480 -0.000 0.000 0.265 983 M C 2.466 178.696 176.300 -0.117 0.000 1.066 983 M CA 1.471 56.649 55.300 -0.204 0.000 1.123 983 M CB -1.202 31.344 32.600 -0.090 0.000 1.388 983 M HN 0.396 nan 8.290 nan 0.000 0.425 984 A N -0.563 122.221 122.820 -0.060 0.000 1.969 984 A HA -0.083 4.236 4.320 -0.000 0.000 0.218 984 A C 2.446 180.005 177.584 -0.042 0.000 1.169 984 A CA 1.844 53.858 52.037 -0.037 0.000 0.635 984 A CB -0.699 18.293 19.000 -0.014 0.000 0.810 984 A HN 0.462 nan 8.150 nan 0.000 0.445 985 S N -1.076 114.596 115.700 -0.048 0.000 2.481 985 S HA 0.042 4.512 4.470 -0.000 0.000 0.231 985 S C 0.898 175.463 174.600 -0.058 0.000 0.996 985 S CA 0.494 58.673 58.200 -0.035 0.000 0.942 985 S CB -0.403 62.794 63.200 -0.005 0.000 0.768 985 S HN 0.656 nan 8.310 nan 0.000 0.520 986 M N 2.741 122.275 119.600 -0.109 0.000 2.194 986 M HA 0.351 4.831 4.480 -0.000 0.000 0.347 986 M C -0.187 176.077 176.300 -0.060 0.000 1.439 986 M CA 0.147 55.383 55.300 -0.107 0.000 1.131 986 M CB 0.061 32.556 32.600 -0.173 0.000 1.733 986 M HN 0.080 nan 8.290 nan 0.000 0.467 987 K N 4.714 125.091 120.400 -0.037 0.000 2.221 987 K HA 0.550 4.869 4.320 -0.000 0.000 0.243 987 K C -0.847 175.744 176.600 -0.015 0.000 0.968 987 K CA -0.841 55.432 56.287 -0.023 0.000 0.846 987 K CB 1.261 33.753 32.500 -0.015 0.000 1.141 987 K HN 0.794 nan 8.250 nan 0.000 0.434 988 K N 1.051 121.445 120.400 -0.010 0.000 2.154 988 K HA 0.232 4.552 4.320 -0.000 0.000 0.264 988 K C -0.218 176.383 176.600 0.003 0.000 1.008 988 K CA -0.381 55.904 56.287 -0.002 0.000 0.937 988 K CB 0.823 33.324 32.500 0.000 0.000 1.002 988 K HN 0.565 nan 8.250 nan 0.000 0.469 989 K N 0.524 120.930 120.400 0.009 0.000 2.414 989 K HA 0.072 4.392 4.320 -0.000 0.000 0.272 989 K C 0.140 176.748 176.600 0.013 0.000 0.993 989 K CA 0.352 56.648 56.287 0.014 0.000 0.964 989 K CB 0.656 33.169 32.500 0.021 0.000 0.925 989 K HN 0.706 nan 8.250 nan 0.000 0.487 990 G N 1.190 109.997 108.800 0.011 0.000 2.634 990 G HA2 0.107 4.067 3.960 -0.000 0.000 0.255 990 G HA3 0.107 4.067 3.960 -0.000 0.000 0.255 990 G C -0.628 174.276 174.900 0.007 0.000 1.205 990 G CA -0.615 44.487 45.100 0.003 0.000 0.884 990 G HN 0.590 nan 8.290 nan 0.000 0.549 991 S N -1.405 114.286 115.700 -0.014 0.000 2.601 991 S HA 0.289 4.759 4.470 -0.000 0.000 0.271 991 S C 0.552 175.125 174.600 -0.046 0.000 1.305 991 S CA -0.631 57.551 58.200 -0.030 0.000 1.022 991 S CB 1.502 64.657 63.200 -0.075 0.000 0.940 991 S HN 0.456 nan 8.310 nan 0.000 0.525 992 V N 2.729 122.607 119.914 -0.059 0.000 2.763 992 V HA 0.139 4.259 4.120 -0.000 0.000 0.306 992 V C -0.010 175.951 176.094 -0.220 0.000 1.059 992 V CA 0.099 62.325 62.300 -0.123 0.000 1.138 992 V CB 0.696 32.434 31.823 -0.142 0.000 0.940 992 V HN 0.603 nan 8.190 nan 0.000 0.489 993 V N 5.982 125.773 119.914 -0.205 0.000 2.588 993 V HA 0.435 4.555 4.120 -0.000 0.000 0.304 993 V C -0.076 175.889 176.094 -0.216 0.000 1.042 993 V CA -0.617 61.566 62.300 -0.195 0.000 0.877 993 V CB 1.904 33.647 31.823 -0.133 0.000 0.996 993 V HN 0.649 nan 8.190 nan 0.000 0.425 994 I N 4.958 125.402 120.570 -0.211 0.000 2.517 994 I HA 0.098 4.268 4.170 -0.000 0.000 0.285 994 I C 0.977 177.011 176.117 -0.139 0.000 1.106 994 I CA 0.254 61.444 61.300 -0.184 0.000 1.402 994 I CB 1.235 39.134 38.000 -0.168 0.000 1.399 994 I HN 0.644 nan 8.210 nan 0.000 0.535 995 V N 2.649 122.484 119.914 -0.131 0.000 3.477 995 V HA 0.685 4.805 4.120 -0.000 0.000 0.297 995 V C 0.540 176.587 176.094 -0.079 0.000 1.433 995 V CA 0.387 62.629 62.300 -0.097 0.000 1.052 995 V CB -0.167 31.601 31.823 -0.092 0.000 0.895 995 V HN 0.876 nan 8.190 nan 0.000 0.438 996 G N 0.821 109.569 108.800 -0.087 0.000 2.340 996 G HA2 0.616 4.576 3.960 -0.000 0.000 0.299 996 G HA3 0.616 4.576 3.960 -0.000 0.000 0.299 996 G C -1.383 173.468 174.900 -0.082 0.000 1.291 996 G CA -0.514 44.542 45.100 -0.072 0.000 0.841 996 G HN 0.757 nan 8.290 nan 0.000 0.500 997 R N -1.509 118.940 120.500 -0.085 0.000 2.734 997 R HA 0.726 5.065 4.340 -0.000 0.000 0.271 997 R C -1.477 174.750 176.300 -0.121 0.000 1.021 997 R CA -1.022 55.020 56.100 -0.096 0.000 0.893 997 R CB 1.423 31.664 30.300 -0.098 0.000 1.244 997 R HN 0.402 nan 8.270 nan 0.000 0.464 998 I N 2.311 122.813 120.570 -0.114 0.000 2.312 998 I HA 0.235 4.405 4.170 -0.000 0.000 0.290 998 I C -0.321 175.686 176.117 -0.184 0.000 1.008 998 I CA -0.763 60.455 61.300 -0.137 0.000 1.226 998 I CB 0.915 38.870 38.000 -0.075 0.000 1.371 998 I HN 0.651 nan 8.210 nan 0.000 0.468 999 N N 7.055 125.548 118.700 -0.345 0.000 2.422 999 N HA 0.283 5.022 4.740 -0.000 0.000 0.264 999 N C 0.086 175.463 175.510 -0.222 0.000 1.063 999 N CA -0.046 52.774 53.050 -0.383 0.000 0.959 999 N CB 1.395 39.368 38.487 -0.856 0.000 1.087 999 N HN 0.576 nan 8.380 nan 0.000 0.483 1000 L N 2.069 123.227 121.223 -0.108 0.000 3.086 1000 L HA 0.212 4.552 4.340 -0.000 0.000 0.274 1000 L C 1.871 178.731 176.870 -0.018 0.000 1.184 1000 L CA 0.100 54.913 54.840 -0.045 0.000 1.002 1000 L CB 0.199 42.239 42.059 -0.032 0.000 1.383 1000 L HN 0.534 nan 8.230 nan 0.000 0.582 1001 S N 0.481 116.172 115.700 -0.015 0.000 2.575 1001 S HA 0.383 4.853 4.470 -0.000 0.000 0.215 1001 S C 1.175 175.790 174.600 0.026 0.000 0.966 1001 S CA 0.475 58.678 58.200 0.005 0.000 0.911 1001 S CB -0.039 63.162 63.200 0.002 0.000 0.780 1001 S HN 0.296 nan 8.310 nan 0.000 0.514 1002 G N -0.251 108.579 108.800 0.051 0.000 2.543 1002 G HA2 0.437 4.397 3.960 -0.000 0.000 0.267 1002 G HA3 0.437 4.397 3.960 -0.000 0.000 0.267 1002 G C 0.430 175.355 174.900 0.042 0.000 1.406 1002 G CA 0.527 45.667 45.100 0.068 0.000 1.048 1002 G HN 0.253 nan 8.290 nan 0.000 0.548 1003 D N -1.562 118.861 120.400 0.039 0.000 2.340 1003 D HA 0.388 5.028 4.640 -0.000 0.000 0.220 1003 D C 0.880 177.199 176.300 0.032 0.000 1.039 1003 D CA 1.002 55.014 54.000 0.020 0.000 0.866 1003 D CB -0.060 40.745 40.800 0.009 0.000 0.913 1003 D HN 0.387 nan 8.370 nan 0.000 0.523 1004 T N -0.397 114.201 114.554 0.073 0.000 2.876 1004 T HA 0.667 5.017 4.350 -0.000 0.000 0.289 1004 T C -0.419 174.388 174.700 0.179 0.000 1.014 1004 T CA -0.268 61.895 62.100 0.106 0.000 0.986 1004 T CB 1.813 70.737 68.868 0.094 0.000 1.021 1004 T HN 0.469 nan 8.240 nan 0.000 0.458 1005 A N 2.960 125.867 122.820 0.145 0.000 2.290 1005 A HA 0.806 5.126 4.320 -0.000 0.000 0.310 1005 A C -0.921 176.806 177.584 0.238 0.000 1.202 1005 A CA -0.667 51.447 52.037 0.128 0.000 0.837 1005 A CB -0.034 19.002 19.000 0.059 0.000 1.139 1005 A HN 0.954 nan 8.150 nan 0.000 0.509 1006 Y N -0.745 119.562 120.300 0.011 0.000 2.558 1006 Y HA 0.709 5.259 4.550 -0.000 0.000 0.333 1006 Y C -0.216 175.692 175.900 0.014 0.000 1.125 1006 Y CA -0.985 57.124 58.100 0.016 0.000 1.039 1006 Y CB 0.856 39.324 38.460 0.013 0.000 1.331 1006 Y HN 0.851 nan 8.280 nan 0.000 0.456 1007 A N 2.982 125.862 122.820 0.099 0.000 2.327 1007 A HA 0.634 4.954 4.320 -0.000 0.000 0.283 1007 A C -0.763 176.856 177.584 0.059 0.000 1.127 1007 A CA -0.647 51.396 52.037 0.010 0.000 0.810 1007 A CB 0.662 19.689 19.000 0.045 0.000 1.066 1007 A HN 0.794 nan 8.150 nan 0.000 0.492 1008 Q N 0.854 120.640 119.800 -0.024 0.000 2.337 1008 Q HA 0.380 4.720 4.340 -0.000 0.000 0.270 1008 Q C -0.878 175.121 176.000 -0.002 0.000 1.043 1008 Q CA -0.425 55.391 55.803 0.022 0.000 0.794 1008 Q CB 2.401 31.129 28.738 -0.017 0.000 1.281 1008 Q HN 0.831 nan 8.270 nan 0.000 0.446 1009 Q N 0.950 120.760 119.800 0.016 0.000 2.243 1009 Q HA 0.261 4.601 4.340 -0.000 0.000 0.252 1009 Q C 0.114 176.109 176.000 -0.008 0.000 0.909 1009 Q CA 0.051 55.852 55.803 -0.003 0.000 0.922 1009 Q CB 0.971 29.713 28.738 0.006 0.000 1.215 1009 Q HN 0.853 nan 8.270 nan 0.000 0.427 1010 T N 0.527 115.066 114.554 -0.026 0.000 2.975 1010 T HA 0.372 4.722 4.350 -0.000 0.000 0.257 1010 T C 0.344 175.025 174.700 -0.032 0.000 1.003 1010 T CA -0.282 61.802 62.100 -0.028 0.000 0.932 1010 T CB 0.472 69.316 68.868 -0.040 0.000 1.087 1010 T HN 0.470 nan 8.240 nan 0.000 0.512 1011 R N 0.481 120.960 120.500 -0.035 0.000 2.548 1011 R HA 0.591 4.931 4.340 -0.000 0.000 0.280 1011 R C -0.052 176.231 176.300 -0.028 0.000 1.061 1011 R CA -0.732 55.347 56.100 -0.035 0.000 0.915 1011 R CB 2.140 32.411 30.300 -0.049 0.000 1.210 1011 R HN 0.316 nan 8.270 nan 0.000 0.442 1012 G N 0.280 109.068 108.800 -0.021 0.000 2.563 1012 G HA2 0.000 3.960 3.960 -0.000 0.000 0.283 1012 G HA3 0.000 3.960 3.960 -0.000 0.000 0.283 1012 G C 0.568 175.457 174.900 -0.017 0.000 1.309 1012 G CA -0.274 44.818 45.100 -0.015 0.000 1.022 1012 G HN 0.761 nan 8.290 nan 0.000 0.501 1013 E N -0.592 119.601 120.200 -0.011 0.000 2.077 1013 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 1013 E C 2.121 178.713 176.600 -0.013 0.000 0.989 1013 E CA 1.664 58.057 56.400 -0.011 0.000 0.800 1013 E CB 0.047 29.745 29.700 -0.004 0.000 0.746 1013 E HN 0.544 nan 8.360 nan 0.000 0.452 1014 E N -0.188 120.005 120.200 -0.012 0.000 2.047 1014 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 1014 E C 1.966 178.555 176.600 -0.018 0.000 0.987 1014 E CA 1.126 57.519 56.400 -0.012 0.000 0.799 1014 E CB -0.659 29.036 29.700 -0.010 0.000 0.752 1014 E HN 0.406 nan 8.360 nan 0.000 0.449 1015 G N 0.366 109.153 108.800 -0.021 0.000 2.440 1015 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.218 1015 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.218 1015 G C 1.859 176.738 174.900 -0.035 0.000 1.154 1015 G CA 1.006 46.090 45.100 -0.027 0.000 0.767 1015 G HN 0.457 nan 8.290 nan 0.000 0.552 1016 C N -0.281 118.998 119.300 -0.036 0.000 2.429 1016 C HA -0.065 4.395 4.460 -0.000 0.000 0.277 1016 C C 2.743 177.710 174.990 -0.038 0.000 1.262 1016 C CA 1.773 60.764 59.018 -0.044 0.000 1.733 1016 C CB -0.688 27.025 27.740 -0.044 0.000 2.010 1016 C HN 0.535 nan 8.230 nan 0.000 0.483 1017 Q N 0.789 120.574 119.800 -0.026 0.000 2.050 1017 Q HA -0.207 4.132 4.340 -0.000 0.000 0.202 1017 Q C 2.028 178.014 176.000 -0.023 0.000 0.980 1017 Q CA 2.171 57.962 55.803 -0.020 0.000 0.840 1017 Q CB -0.500 28.230 28.738 -0.013 0.000 0.898 1017 Q HN 0.775 nan 8.270 nan 0.000 0.424 1018 E N -0.548 119.637 120.200 -0.024 0.000 2.058 1018 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 1018 E C 2.017 178.598 176.600 -0.032 0.000 0.997 1018 E CA 1.877 58.262 56.400 -0.025 0.000 0.801 1018 E CB -0.075 29.611 29.700 -0.024 0.000 0.746 1018 E HN 0.389 nan 8.360 nan 0.000 0.450 1019 T N 0.530 115.060 114.554 -0.040 0.000 2.833 1019 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 1019 T C 2.134 176.801 174.700 -0.055 0.000 1.054 1019 T CA 1.376 63.445 62.100 -0.052 0.000 1.135 1019 T CB -0.275 68.555 68.868 -0.063 0.000 0.869 1019 T HN 0.254 nan 8.240 nan 0.000 0.466 1020 S N 1.349 117.019 115.700 -0.049 0.000 2.399 1020 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 1020 S C 2.044 176.624 174.600 -0.033 0.000 1.022 1020 S CA 0.679 58.852 58.200 -0.044 0.000 0.983 1020 S CB -0.309 62.871 63.200 -0.033 0.000 0.803 1020 S HN 0.290 nan 8.310 nan 0.000 0.480 1021 Q N 1.297 121.080 119.800 -0.028 0.000 2.062 1021 Q HA -0.004 4.336 4.340 -0.000 0.000 0.196 1021 Q C 2.708 178.693 176.000 -0.024 0.000 0.967 1021 Q CA 2.085 57.875 55.803 -0.022 0.000 0.832 1021 Q CB -1.274 27.454 28.738 -0.018 0.000 0.899 1021 Q HN 0.914 nan 8.270 nan 0.000 0.442 1022 T N -3.011 111.526 114.554 -0.029 0.000 2.942 1022 T HA 0.117 4.467 4.350 -0.000 0.000 0.265 1022 T C 1.515 176.194 174.700 -0.036 0.000 1.062 1022 T CA 1.160 63.242 62.100 -0.030 0.000 1.139 1022 T CB -0.167 68.682 68.868 -0.031 0.000 0.883 1022 T HN 0.428 nan 8.240 nan 0.000 0.468 1023 G N 1.617 110.389 108.800 -0.047 0.000 2.155 1023 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.257 1023 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.257 1023 G C 0.148 175.007 174.900 -0.068 0.000 0.983 1023 G CA 0.276 45.339 45.100 -0.061 0.000 0.676 1023 G HN 0.866 nan 8.290 nan 0.000 0.528 1024 R N 0.549 121.014 120.500 -0.059 0.000 2.239 1024 R HA 0.497 4.837 4.340 -0.000 0.000 0.332 1024 R C -1.519 174.744 176.300 -0.063 0.000 0.988 1024 R CA -0.634 55.431 56.100 -0.057 0.000 0.859 1024 R CB 0.661 30.935 30.300 -0.044 0.000 1.148 1024 R HN 0.083 nan 8.270 nan 0.000 0.482 1025 D N 3.954 124.310 120.400 -0.074 0.000 2.453 1025 D HA 0.116 4.756 4.640 -0.000 0.000 0.238 1025 D C -0.072 176.189 176.300 -0.066 0.000 1.088 1025 D CA -0.645 53.309 54.000 -0.076 0.000 0.854 1025 D CB 1.503 42.243 40.800 -0.101 0.000 1.076 1025 D HN 0.550 nan 8.370 nan 0.000 0.533 1026 K N 1.616 121.984 120.400 -0.053 0.000 2.404 1026 K HA 0.219 4.539 4.320 -0.000 0.000 0.194 1026 K C 0.374 176.948 176.600 -0.044 0.000 1.023 1026 K CA -0.359 55.901 56.287 -0.045 0.000 1.094 1026 K CB -0.094 32.384 32.500 -0.036 0.000 0.841 1026 K HN 0.032 nan 8.250 nan 0.000 0.523 1027 N N 2.194 120.864 118.700 -0.050 0.000 2.441 1027 N HA -0.035 4.705 4.740 -0.000 0.000 0.251 1027 N C -0.614 174.867 175.510 -0.047 0.000 1.242 1027 N CA -0.010 53.012 53.050 -0.046 0.000 0.898 1027 N CB 0.582 39.038 38.487 -0.051 0.000 1.100 1027 N HN 0.198 nan 8.380 nan 0.000 0.443 1028 Q N 1.309 121.085 119.800 -0.039 0.000 2.294 1028 Q HA 0.309 4.649 4.340 -0.000 0.000 0.257 1028 Q C -1.091 174.884 176.000 -0.042 0.000 0.955 1028 Q CA -0.418 55.362 55.803 -0.038 0.000 0.936 1028 Q CB 0.590 29.311 28.738 -0.028 0.000 1.188 1028 Q HN 0.307 nan 8.270 nan 0.000 0.420 1029 V N 4.783 124.668 119.914 -0.048 0.000 2.649 1029 V HA 0.315 4.434 4.120 -0.000 0.000 0.292 1029 V C 0.052 176.122 176.094 -0.040 0.000 1.055 1029 V CA -0.082 62.187 62.300 -0.052 0.000 1.023 1029 V CB 1.227 33.013 31.823 -0.063 0.000 0.992 1029 V HN 0.856 nan 8.190 nan 0.000 0.480 1030 E N 1.872 122.047 120.200 -0.041 0.000 2.367 1030 E HA 0.660 5.010 4.350 -0.000 0.000 0.273 1030 E C 0.102 176.680 176.600 -0.037 0.000 0.903 1030 E CA -0.145 56.234 56.400 -0.034 0.000 0.764 1030 E CB 2.273 31.954 29.700 -0.032 0.000 1.252 1030 E HN 1.047 nan 8.360 nan 0.000 0.446 1031 G N 1.524 110.308 108.800 -0.027 0.000 2.725 1031 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 1031 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 1031 G C 0.037 174.931 174.900 -0.010 0.000 1.357 1031 G CA 0.172 45.257 45.100 -0.025 0.000 0.866 1031 G HN 0.582 nan 8.290 nan 0.000 0.548 1032 E N -1.536 118.663 120.200 -0.002 0.000 2.244 1032 E HA 0.353 4.703 4.350 -0.000 0.000 0.196 1032 E C 0.841 177.462 176.600 0.035 0.000 0.939 1032 E CA 0.743 57.159 56.400 0.025 0.000 0.884 1032 E CB 0.724 30.446 29.700 0.037 0.000 0.850 1032 E HN 0.499 nan 8.360 nan 0.000 0.481 1033 V N 2.917 122.838 119.914 0.012 0.000 2.357 1033 V HA 0.262 4.382 4.120 -0.000 0.000 0.284 1033 V C -0.508 175.576 176.094 -0.016 0.000 1.018 1033 V CA -0.802 61.509 62.300 0.017 0.000 0.841 1033 V CB 1.292 33.122 31.823 0.013 0.000 0.991 1033 V HN 0.081 nan 8.190 nan 0.000 0.437 1034 Q N 4.051 123.843 119.800 -0.012 0.000 2.235 1034 Q HA 0.603 4.943 4.340 -0.000 0.000 0.256 1034 Q C -0.542 175.415 176.000 -0.072 0.000 0.951 1034 Q CA -0.551 55.221 55.803 -0.053 0.000 0.890 1034 Q CB 2.814 31.512 28.738 -0.067 0.000 1.279 1034 Q HN 0.634 nan 8.270 nan 0.000 0.444 1035 I N 2.044 122.552 120.570 -0.102 0.000 2.331 1035 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 1035 I C 0.212 176.208 176.117 -0.201 0.000 0.998 1035 I CA -0.922 60.297 61.300 -0.134 0.000 1.267 1035 I CB 1.130 39.064 38.000 -0.110 0.000 1.386 1035 I HN 0.275 nan 8.210 nan 0.000 0.476 1036 V N 1.975 121.693 119.914 -0.327 0.000 2.914 1036 V HA 0.755 4.875 4.120 -0.000 0.000 0.314 1036 V C -0.345 175.426 176.094 -0.537 0.000 1.084 1036 V CA -0.364 61.671 62.300 -0.441 0.000 0.963 1036 V CB 1.977 33.477 31.823 -0.537 0.000 1.025 1036 V HN 0.677 nan 8.190 nan 0.000 0.432 1037 S N 1.282 116.761 115.700 -0.369 0.000 2.549 1037 S HA 0.834 5.304 4.470 -0.000 0.000 0.280 1037 S C -0.060 174.473 174.600 -0.111 0.000 1.109 1037 S CA -0.172 57.897 58.200 -0.218 0.000 0.905 1037 S CB 2.132 65.266 63.200 -0.112 0.000 1.081 1037 S HN 1.342 nan 8.310 nan 0.000 0.477 1038 T N -0.821 113.752 114.554 0.031 0.000 2.876 1038 T HA 0.739 5.089 4.350 -0.000 0.000 0.277 1038 T C 1.363 176.092 174.700 0.048 0.000 0.997 1038 T CA -0.188 61.954 62.100 0.070 0.000 0.966 1038 T CB 0.650 69.612 68.868 0.156 0.000 1.312 1038 T HN 0.526 nan 8.240 nan 0.000 0.598 1039 A N 0.263 123.108 122.820 0.043 0.000 2.019 1039 A HA 0.070 4.390 4.320 -0.000 0.000 0.219 1039 A C 2.217 179.827 177.584 0.044 0.000 1.164 1039 A CA 1.938 53.995 52.037 0.032 0.000 0.644 1039 A CB -1.368 17.647 19.000 0.025 0.000 0.805 1039 A HN 1.069 nan 8.150 nan 0.000 0.449 1040 T N -4.546 110.046 114.554 0.063 0.000 2.975 1040 T HA 0.362 4.711 4.350 -0.000 0.000 0.257 1040 T C 0.445 175.200 174.700 0.091 0.000 1.003 1040 T CA -0.163 61.976 62.100 0.065 0.000 0.932 1040 T CB 0.201 69.102 68.868 0.054 0.000 1.087 1040 T HN 0.424 nan 8.240 nan 0.000 0.512 1041 Q N 0.491 120.376 119.800 0.140 0.000 2.416 1041 Q HA 0.578 4.918 4.340 -0.000 0.000 0.281 1041 Q C -1.593 174.560 176.000 0.256 0.000 1.067 1041 Q CA -0.721 55.210 55.803 0.212 0.000 0.809 1041 Q CB 2.663 31.550 28.738 0.249 0.000 1.418 1041 Q HN 0.119 nan 8.270 nan 0.000 0.411 1042 T N 2.051 116.749 114.554 0.240 0.000 2.861 1042 T HA 0.791 5.141 4.350 -0.000 0.000 0.287 1042 T C -1.055 173.794 174.700 0.248 0.000 1.003 1042 T CA -0.426 61.741 62.100 0.112 0.000 0.977 1042 T CB 0.550 69.424 68.868 0.011 0.000 0.996 1042 T HN 0.505 nan 8.240 nan 0.000 0.448 1043 F N 0.361 120.309 119.950 -0.003 0.000 3.360 1043 F HA 0.812 5.339 4.527 -0.000 0.000 0.327 1043 F C -2.151 173.655 175.800 0.009 0.000 1.186 1043 F CA -1.599 56.404 58.000 0.005 0.000 0.903 1043 F CB 0.716 39.718 39.000 0.004 0.000 1.533 1043 F HN 0.357 nan 8.300 nan 0.000 0.515 1044 L N 0.956 122.295 121.223 0.194 0.000 2.301 1044 L HA 0.959 5.299 4.340 -0.000 0.000 0.264 1044 L C -0.722 176.245 176.870 0.162 0.000 1.016 1044 L CA -1.250 53.644 54.840 0.089 0.000 0.821 1044 L CB 1.912 44.043 42.059 0.120 0.000 1.346 1044 L HN 0.992 nan 8.230 nan 0.000 0.429 1045 A N 0.144 123.032 122.820 0.114 0.000 2.520 1045 A HA 0.815 5.135 4.320 -0.000 0.000 0.298 1045 A C -1.014 176.671 177.584 0.168 0.000 1.051 1045 A CA -0.409 51.746 52.037 0.196 0.000 0.690 1045 A CB 1.949 21.071 19.000 0.204 0.000 1.281 1045 A HN 0.556 nan 8.150 nan 0.000 0.402 1046 T N 1.233 115.928 114.554 0.234 0.000 2.848 1046 T HA 0.511 4.861 4.350 -0.000 0.000 0.285 1046 T C -0.181 174.683 174.700 0.273 0.000 0.995 1046 T CA -0.292 61.935 62.100 0.212 0.000 0.970 1046 T CB 1.517 70.510 68.868 0.208 0.000 0.976 1046 T HN 0.762 nan 8.240 nan 0.000 0.441 1047 S N 3.178 118.992 115.700 0.190 0.000 2.489 1047 S HA 0.666 5.136 4.470 -0.000 0.000 0.277 1047 S C -0.459 174.283 174.600 0.237 0.000 1.230 1047 S CA -0.574 57.735 58.200 0.182 0.000 1.053 1047 S CB -0.363 62.892 63.200 0.093 0.000 0.955 1047 S HN 0.536 nan 8.310 nan 0.000 0.488 1048 I N 4.430 125.215 120.570 0.360 0.000 2.607 1048 I HA 0.352 4.522 4.170 -0.000 0.000 0.290 1048 I C -0.343 175.989 176.117 0.358 0.000 1.129 1048 I CA -0.903 60.597 61.300 0.333 0.000 1.042 1048 I CB 1.929 40.118 38.000 0.315 0.000 1.242 1048 I HN 0.603 nan 8.210 nan 0.000 0.421 1049 N N 4.340 123.164 118.700 0.206 0.000 2.721 1049 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 1049 N C 0.888 176.485 175.510 0.146 0.000 1.072 1049 N CA 1.401 54.554 53.050 0.172 0.000 0.710 1049 N CB -1.007 37.604 38.487 0.206 0.000 0.993 1049 N HN 1.232 nan 8.380 nan 0.000 0.547 1050 G N -2.687 106.174 108.800 0.102 0.000 2.148 1050 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.254 1050 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.254 1050 G C -0.069 174.830 174.900 -0.000 0.000 0.981 1050 G CA 0.444 45.574 45.100 0.051 0.000 0.670 1050 G HN 0.534 nan 8.290 nan 0.000 0.528 1051 V N 0.589 120.472 119.914 -0.053 0.000 2.604 1051 V HA 0.672 4.792 4.120 -0.000 0.000 0.305 1051 V C 0.091 175.934 176.094 -0.418 0.000 1.043 1051 V CA -0.980 61.116 62.300 -0.340 0.000 0.888 1051 V CB 1.869 33.240 31.823 -0.753 0.000 0.995 1051 V HN 0.384 nan 8.190 nan 0.000 0.429 1052 L N 5.327 126.400 121.223 -0.249 0.000 2.283 1052 L HA 0.504 4.844 4.340 -0.000 0.000 0.287 1052 L C -0.974 175.893 176.870 -0.005 0.000 1.073 1052 L CA 0.153 54.982 54.840 -0.018 0.000 0.822 1052 L CB 0.189 42.327 42.059 0.131 0.000 1.186 1052 L HN 0.624 nan 8.230 nan 0.000 0.436 1053 W N 4.368 125.789 121.300 0.201 0.000 2.512 1053 W HA 0.738 5.399 4.660 0.001 0.000 0.335 1053 W C 0.497 177.118 176.519 0.170 0.000 1.088 1053 W CA -0.403 57.026 57.345 0.139 0.000 1.236 1053 W CB 1.831 31.345 29.460 0.089 0.000 1.307 1053 W HN 0.544 nan 8.180 nan 0.000 0.567 1054 T N -0.037 114.741 114.554 0.374 0.000 2.645 1054 T HA 0.489 4.839 4.350 -0.000 0.000 0.300 1054 T C -1.239 173.553 174.700 0.152 0.000 1.210 1054 T CA -0.702 61.580 62.100 0.302 0.000 1.034 1054 T CB 0.470 69.608 68.868 0.451 0.000 1.537 1054 T HN 0.391 nan 8.240 nan 0.000 0.492 1055 V N 1.900 121.828 119.914 0.023 0.000 2.546 1055 V HA 0.469 4.589 4.120 -0.000 0.000 0.284 1055 V C 1.047 177.021 176.094 -0.200 0.000 1.050 1055 V CA -0.434 61.770 62.300 -0.160 0.000 0.981 1055 V CB 0.632 32.151 31.823 -0.506 0.000 0.990 1055 V HN 0.930 nan 8.190 nan 0.000 0.474 1056 Y N 4.060 124.267 120.300 -0.155 0.000 2.224 1056 Y HA -0.231 4.319 4.550 -0.001 0.000 0.289 1056 Y C 2.556 178.375 175.900 -0.134 0.000 1.146 1056 Y CA 2.458 60.494 58.100 -0.107 0.000 1.182 1056 Y CB -0.204 38.231 38.460 -0.042 0.000 0.983 1056 Y HN 0.930 nan 8.280 nan 0.000 0.524 1057 H N -2.399 116.652 119.070 -0.031 0.000 2.545 1057 H HA 0.034 4.590 4.556 0.000 0.000 0.282 1057 H C 1.901 177.047 175.328 -0.304 0.000 1.020 1057 H CA 1.062 57.042 56.048 -0.113 0.000 1.243 1057 H CB -0.382 29.336 29.762 -0.074 0.000 1.377 1057 H HN 0.467 nan 8.280 nan 0.000 0.581 1058 G N 0.410 108.736 108.800 -0.790 0.000 2.570 1058 G HA2 0.131 4.091 3.960 -0.000 0.000 0.209 1058 G HA3 0.131 4.091 3.960 -0.000 0.000 0.209 1058 G C 1.813 176.421 174.900 -0.486 0.000 1.168 1058 G CA 0.531 44.979 45.100 -1.086 0.000 0.831 1058 G HN 0.523 nan 8.290 nan 0.000 0.564 1059 A N -0.073 122.594 122.820 -0.255 0.000 2.081 1059 A HA 0.493 4.813 4.320 -0.000 0.000 0.214 1059 A C 1.978 179.469 177.584 -0.155 0.000 1.158 1059 A CA 1.500 53.589 52.037 0.086 0.000 0.724 1059 A CB -0.782 18.383 19.000 0.276 0.000 0.826 1059 A HN 1.651 nan 8.150 nan 0.000 0.463 1060 G N -0.344 108.120 108.800 -0.559 0.000 2.614 1060 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.303 1060 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.303 1060 G C 0.904 175.501 174.900 -0.506 0.000 1.270 1060 G CA 1.694 46.265 45.100 -0.881 0.000 0.988 1060 G HN 1.365 nan 8.290 nan 0.000 0.551 1061 T N -0.980 113.475 114.554 -0.165 0.000 3.206 1061 T HA 0.434 4.784 4.350 -0.000 0.000 0.253 1061 T C 1.007 175.744 174.700 0.061 0.000 1.042 1061 T CA 0.559 62.667 62.100 0.014 0.000 0.931 1061 T CB -0.069 68.848 68.868 0.082 0.000 1.029 1061 T HN 0.702 nan 8.240 nan 0.000 0.564 1062 R N 2.625 123.181 120.500 0.092 0.000 2.679 1062 R HA 0.314 4.654 4.340 -0.000 0.000 0.268 1062 R C 0.868 177.367 176.300 0.333 0.000 1.044 1062 R CA 0.031 56.235 56.100 0.174 0.000 1.105 1062 R CB 0.277 30.678 30.300 0.169 0.000 0.989 1062 R HN 0.499 nan 8.270 nan 0.000 0.447 1063 T N -0.209 114.483 114.554 0.230 0.000 2.802 1063 T HA 0.257 4.607 4.350 -0.000 0.000 0.305 1063 T C 0.498 175.228 174.700 0.050 0.000 1.053 1063 T CA -0.615 61.625 62.100 0.234 0.000 1.058 1063 T CB 0.749 69.665 68.868 0.081 0.000 0.988 1063 T HN 0.486 nan 8.240 nan 0.000 0.539 1064 I N 0.844 121.235 120.570 -0.299 0.000 2.441 1064 I HA 0.590 4.760 4.170 -0.000 0.000 0.295 1064 I C 0.350 176.249 176.117 -0.363 0.000 0.994 1064 I CA -1.222 59.697 61.300 -0.636 0.000 1.144 1064 I CB 1.314 38.411 38.000 -1.504 0.000 1.314 1064 I HN 1.002 nan 8.210 nan 0.000 0.445 1065 A N 5.330 127.979 122.820 -0.285 0.000 2.462 1065 A HA 0.537 4.857 4.320 -0.000 0.000 0.243 1065 A C -0.063 177.404 177.584 -0.195 0.000 1.076 1065 A CA 0.355 52.279 52.037 -0.190 0.000 0.773 1065 A CB 0.176 19.086 19.000 -0.151 0.000 1.010 1065 A HN 0.813 nan 8.150 nan 0.000 0.493 1066 S N 1.402 117.018 115.700 -0.140 0.000 2.671 1066 S HA 0.699 5.169 4.470 -0.000 0.000 0.277 1066 S C -2.643 171.905 174.600 -0.085 0.000 1.165 1066 S CA -1.007 57.120 58.200 -0.120 0.000 0.822 1066 S CB 1.318 64.449 63.200 -0.116 0.000 1.150 1066 S HN 0.211 nan 8.310 nan 0.000 0.479 1067 P HA 0.019 nan 4.420 nan 0.000 0.218 1067 P C 0.207 177.479 177.300 -0.046 0.000 1.148 1067 P CA 1.353 64.420 63.100 -0.055 0.000 0.822 1067 P CB -0.062 31.609 31.700 -0.048 0.000 0.784 1068 K N -1.208 119.164 120.400 -0.046 0.000 2.440 1068 K HA 0.467 4.787 4.320 -0.000 0.000 0.206 1068 K C 0.703 177.280 176.600 -0.038 0.000 1.025 1068 K CA 0.080 56.344 56.287 -0.037 0.000 1.135 1068 K CB 0.443 32.923 32.500 -0.032 0.000 0.856 1068 K HN 0.105 nan 8.250 nan 0.000 0.502 1069 G N 1.863 110.635 108.800 -0.047 0.000 2.483 1069 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.521 1069 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.521 1069 G C -3.076 171.791 174.900 -0.056 0.000 1.278 1069 G CA -1.310 43.763 45.100 -0.046 0.000 0.965 1069 G HN -0.089 nan 8.290 nan 0.000 0.504 1070 P HA 0.454 nan 4.420 nan 0.000 0.276 1070 P C -0.203 177.077 177.300 -0.034 0.000 1.230 1070 P CA -0.084 62.984 63.100 -0.052 0.000 0.776 1070 P CB 1.445 33.127 31.700 -0.030 0.000 0.888 1071 V N 4.181 124.067 119.914 -0.048 0.000 2.398 1071 V HA 0.199 4.319 4.120 -0.000 0.000 0.286 1071 V C 0.780 176.956 176.094 0.137 0.000 1.026 1071 V CA -0.202 62.104 62.300 0.009 0.000 0.868 1071 V CB 1.333 33.137 31.823 -0.032 0.000 0.982 1071 V HN 0.527 nan 8.190 nan 0.000 0.443 1072 T N 4.956 119.586 114.554 0.128 0.000 2.918 1072 T HA 0.183 4.533 4.350 -0.000 0.000 0.302 1072 T C 0.219 175.031 174.700 0.187 0.000 1.045 1072 T CA -0.205 61.984 62.100 0.148 0.000 1.114 1072 T CB 0.459 69.359 68.868 0.054 0.000 0.965 1072 T HN 0.702 nan 8.240 nan 0.000 0.540 1073 Q N 1.952 121.805 119.800 0.088 0.000 2.349 1073 Q HA 0.052 4.392 4.340 -0.000 0.000 0.287 1073 Q C 1.205 177.081 176.000 -0.207 0.000 1.044 1073 Q CA 0.092 55.764 55.803 -0.218 0.000 0.918 1073 Q CB 0.457 28.978 28.738 -0.362 0.000 1.242 1073 Q HN 0.662 nan 8.270 nan 0.000 0.405 1074 M N 2.083 121.479 119.600 -0.339 0.000 2.435 1074 M HA 0.037 4.517 4.480 -0.000 0.000 0.265 1074 M C -0.854 174.972 176.300 -0.790 0.000 1.104 1074 M CA 1.051 56.012 55.300 -0.566 0.000 1.140 1074 M CB 0.712 32.889 32.600 -0.705 0.000 1.372 1074 M HN 0.571 nan 8.290 nan 0.000 0.456 1075 Y N -0.618 119.595 120.300 -0.146 0.000 2.457 1075 Y HA 0.468 5.018 4.550 -0.001 0.000 0.343 1075 Y C -0.872 174.989 175.900 -0.065 0.000 0.994 1075 Y CA -1.216 56.854 58.100 -0.051 0.000 1.031 1075 Y CB 2.025 40.522 38.460 0.062 0.000 1.246 1075 Y HN -0.186 nan 8.280 nan 0.000 0.449 1076 T N 2.858 117.499 114.554 0.145 0.000 3.109 1076 T HA 0.322 4.672 4.350 -0.000 0.000 0.311 1076 T C -1.453 173.289 174.700 0.070 0.000 1.011 1076 T CA -0.941 61.218 62.100 0.099 0.000 1.026 1076 T CB 0.977 69.890 68.868 0.075 0.000 1.047 1076 T HN 0.501 nan 8.240 nan 0.000 0.448 1077 N N 2.744 121.469 118.700 0.042 0.000 2.653 1077 N HA 0.131 4.871 4.740 -0.000 0.000 0.261 1077 N C 0.701 176.122 175.510 -0.149 0.000 1.216 1077 N CA -0.346 52.676 53.050 -0.047 0.000 0.784 1077 N CB 1.784 40.266 38.487 -0.008 0.000 1.327 1077 N HN 0.389 nan 8.380 nan 0.000 0.539 1078 V N 2.512 122.199 119.914 -0.378 0.000 2.469 1078 V HA -0.161 3.959 4.120 -0.000 0.000 0.251 1078 V C 1.187 177.133 176.094 -0.247 0.000 1.064 1078 V CA 2.020 63.972 62.300 -0.579 0.000 1.066 1078 V CB 0.006 31.333 31.823 -0.826 0.000 0.667 1078 V HN 0.530 nan 8.190 nan 0.000 0.461 1079 D N -0.207 120.092 120.400 -0.168 0.000 2.183 1079 D HA -0.109 4.531 4.640 -0.000 0.000 0.203 1079 D C 2.101 178.354 176.300 -0.077 0.000 0.969 1079 D CA 1.196 55.133 54.000 -0.105 0.000 0.842 1079 D CB -0.117 40.631 40.800 -0.087 0.000 0.957 1079 D HN 0.506 nan 8.370 nan 0.000 0.484 1080 K N 0.286 120.644 120.400 -0.069 0.000 2.426 1080 K HA -0.040 4.280 4.320 -0.000 0.000 0.193 1080 K C -0.027 176.559 176.600 -0.024 0.000 1.028 1080 K CA 0.106 56.361 56.287 -0.053 0.000 1.047 1080 K CB 0.469 32.933 32.500 -0.059 0.000 0.821 1080 K HN -0.153 nan 8.250 nan 0.000 0.513 1081 D N 0.760 121.157 120.400 -0.004 0.000 2.746 1081 D HA -0.171 4.468 4.640 -0.000 0.000 0.236 1081 D C -1.496 174.858 176.300 0.090 0.000 1.129 1081 D CA 0.470 54.516 54.000 0.077 0.000 0.691 1081 D CB -0.986 39.873 40.800 0.099 0.000 1.077 1081 D HN 0.066 nan 8.370 nan 0.000 0.432 1082 L N 0.178 121.457 121.223 0.094 0.000 2.410 1082 L HA 0.764 5.104 4.340 -0.000 0.000 0.270 1082 L C -0.857 176.112 176.870 0.165 0.000 0.983 1082 L CA -0.797 54.111 54.840 0.114 0.000 0.822 1082 L CB 2.087 44.180 42.059 0.055 0.000 1.285 1082 L HN 0.070 nan 8.230 nan 0.000 0.409 1083 V N 1.062 121.065 119.914 0.148 0.000 3.078 1083 V HA 1.106 5.226 4.120 -0.000 0.000 0.311 1083 V C -0.456 175.614 176.094 -0.041 0.000 1.138 1083 V CA 0.048 62.348 62.300 0.000 0.000 1.007 1083 V CB 1.575 33.248 31.823 -0.251 0.000 1.045 1083 V HN 1.023 nan 8.190 nan 0.000 0.432 1084 G N 1.494 110.122 108.800 -0.286 0.000 2.706 1084 G HA2 0.660 4.620 3.960 -0.000 0.000 0.297 1084 G HA3 0.660 4.620 3.960 -0.000 0.000 0.297 1084 G C -1.694 172.867 174.900 -0.565 0.000 1.403 1084 G CA -0.648 44.158 45.100 -0.491 0.000 0.954 1084 G HN 0.787 nan 8.290 nan 0.000 0.500 1085 W N 0.191 121.356 121.300 -0.224 0.000 2.799 1085 W HA 0.455 5.113 4.660 -0.002 0.000 0.349 1085 W C 0.230 176.612 176.519 -0.228 0.000 1.100 1085 W CA -0.860 56.369 57.345 -0.193 0.000 1.174 1085 W CB 1.758 31.143 29.460 -0.125 0.000 1.427 1085 W HN 0.603 nan 8.180 nan 0.000 0.547 1086 Q N 1.518 121.350 119.800 0.053 0.000 2.283 1086 Q HA 0.255 4.595 4.340 -0.000 0.000 0.301 1086 Q C 0.187 176.189 176.000 0.004 0.000 1.063 1086 Q CA 0.162 55.959 55.803 -0.011 0.000 0.952 1086 Q CB 0.740 29.469 28.738 -0.016 0.000 1.166 1086 Q HN 0.442 nan 8.270 nan 0.000 0.381 1087 A N 6.174 128.981 122.820 -0.022 0.000 2.511 1087 A HA 0.278 4.598 4.320 -0.000 0.000 0.242 1087 A C -2.150 175.419 177.584 -0.025 0.000 1.069 1087 A CA -1.128 50.899 52.037 -0.017 0.000 0.763 1087 A CB -0.215 18.779 19.000 -0.010 0.000 1.001 1087 A HN 0.649 nan 8.150 nan 0.000 0.498 1088 P HA 0.029 nan 4.420 nan 0.000 0.266 1088 P C -0.398 176.879 177.300 -0.038 0.000 1.193 1088 P CA 0.065 63.131 63.100 -0.056 0.000 0.770 1088 P CB 0.355 32.009 31.700 -0.076 0.000 0.836 1089 Q N 1.676 121.453 119.800 -0.038 0.000 2.286 1089 Q HA 0.186 4.526 4.340 -0.000 0.000 0.290 1089 Q C 1.593 177.576 176.000 -0.029 0.000 1.049 1089 Q CA 1.619 57.404 55.803 -0.029 0.000 0.923 1089 Q CB -0.170 28.550 28.738 -0.029 0.000 1.183 1089 Q HN 0.905 nan 8.270 nan 0.000 0.383 1090 G N 1.846 110.633 108.800 -0.021 0.000 2.234 1090 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.235 1090 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.235 1090 G C 0.373 175.263 174.900 -0.018 0.000 0.997 1090 G CA 0.356 45.444 45.100 -0.019 0.000 0.623 1090 G HN 0.795 nan 8.290 nan 0.000 0.514 1091 S N 0.062 115.751 115.700 -0.018 0.000 2.624 1091 S HA 0.786 5.256 4.470 -0.000 0.000 0.263 1091 S C 0.273 174.873 174.600 -0.001 0.000 1.287 1091 S CA -0.078 58.115 58.200 -0.013 0.000 0.990 1091 S CB 1.591 64.783 63.200 -0.014 0.000 0.950 1091 S HN 0.656 nan 8.310 nan 0.000 0.561 1092 R N -0.061 120.443 120.500 0.007 0.000 2.807 1092 R HA 0.607 4.947 4.340 -0.000 0.000 0.276 1092 R C -0.978 175.342 176.300 0.033 0.000 0.979 1092 R CA -0.702 55.408 56.100 0.017 0.000 0.928 1092 R CB 2.215 32.524 30.300 0.014 0.000 1.191 1092 R HN 0.658 nan 8.270 nan 0.000 0.471 1093 S N 1.425 117.150 115.700 0.042 0.000 2.549 1093 S HA 0.439 4.909 4.470 -0.000 0.000 0.297 1093 S C 0.027 174.663 174.600 0.060 0.000 1.115 1093 S CA -0.766 57.474 58.200 0.065 0.000 1.059 1093 S CB 0.975 64.221 63.200 0.076 0.000 1.046 1093 S HN 0.290 nan 8.310 nan 0.000 0.506 1094 L N 2.128 123.398 121.223 0.078 0.000 2.461 1094 L HA 0.214 4.553 4.340 -0.000 0.000 0.272 1094 L C 0.622 177.518 176.870 0.043 0.000 1.197 1094 L CA -0.106 54.777 54.840 0.072 0.000 0.836 1094 L CB 0.190 42.303 42.059 0.090 0.000 1.105 1094 L HN 0.532 nan 8.230 nan 0.000 0.477 1095 T N 3.088 117.636 114.554 -0.010 0.000 2.817 1095 T HA 0.253 4.602 4.350 -0.000 0.000 0.293 1095 T C -2.309 172.342 174.700 -0.082 0.000 0.964 1095 T CA -1.116 60.916 62.100 -0.113 0.000 1.085 1095 T CB 1.029 69.681 68.868 -0.360 0.000 0.921 1095 T HN 0.323 nan 8.240 nan 0.000 0.502 1096 P HA 0.072 nan 4.420 nan 0.000 0.265 1096 P C 0.091 177.388 177.300 -0.004 0.000 1.193 1096 P CA -0.571 62.524 63.100 -0.008 0.000 0.765 1096 P CB 0.251 31.946 31.700 -0.008 0.000 0.823 1097 C N 3.744 123.083 119.300 0.064 0.000 2.653 1097 C HA 0.194 4.654 4.460 -0.000 0.000 0.421 1097 C C 1.641 176.674 174.990 0.071 0.000 1.334 1097 C CA 1.007 60.094 59.018 0.115 0.000 1.885 1097 C CB -1.228 26.574 27.740 0.103 0.000 2.645 1097 C HN 0.785 nan 8.230 nan 0.000 0.601 1098 T N 0.648 115.257 114.554 0.090 0.000 3.058 1098 T HA 0.047 4.397 4.350 -0.000 0.000 0.278 1098 T C 1.020 175.758 174.700 0.062 0.000 0.974 1098 T CA 0.498 62.633 62.100 0.058 0.000 0.893 1098 T CB -0.826 68.065 68.868 0.039 0.000 1.138 1098 T HN 0.977 nan 8.240 nan 0.000 0.529 1099 C N 0.573 119.919 119.300 0.077 0.000 2.696 1099 C HA 0.697 5.157 4.460 -0.000 0.000 0.264 1099 C C 2.360 177.376 174.990 0.042 0.000 1.288 1099 C CA -0.062 58.990 59.018 0.058 0.000 1.717 1099 C CB -1.313 26.461 27.740 0.057 0.000 1.893 1099 C HN 0.856 nan 8.230 nan 0.000 0.577 1100 G N 1.197 110.022 108.800 0.042 0.000 2.168 1100 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.263 1100 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.263 1100 G C 0.240 175.159 174.900 0.031 0.000 0.977 1100 G CA 0.638 45.759 45.100 0.034 0.000 0.659 1100 G HN 1.033 nan 8.290 nan 0.000 0.533 1101 S N 0.111 115.831 115.700 0.032 0.000 2.562 1101 S HA 0.497 4.967 4.470 -0.000 0.000 0.281 1101 S C 1.637 176.248 174.600 0.018 0.000 1.333 1101 S CA 0.807 59.023 58.200 0.026 0.000 1.052 1101 S CB 0.800 64.020 63.200 0.034 0.000 0.884 1101 S HN 1.355 nan 8.310 nan 0.000 0.506 1102 S N 2.380 118.085 115.700 0.009 0.000 2.556 1102 S HA 0.210 4.680 4.470 -0.000 0.000 0.216 1102 S C -0.322 174.253 174.600 -0.040 0.000 0.970 1102 S CA -0.464 57.734 58.200 -0.002 0.000 0.912 1102 S CB -0.009 63.194 63.200 0.006 0.000 0.790 1102 S HN 0.669 nan 8.310 nan 0.000 0.504 1103 D N 2.578 122.952 120.400 -0.043 0.000 2.441 1103 D HA 0.424 5.064 4.640 -0.000 0.000 0.221 1103 D C -0.255 175.934 176.300 -0.185 0.000 1.156 1103 D CA 0.031 53.963 54.000 -0.113 0.000 0.896 1103 D CB 0.823 41.601 40.800 -0.036 0.000 1.028 1103 D HN 0.379 nan 8.370 nan 0.000 0.509 1104 L N 1.634 122.657 121.223 -0.333 0.000 2.332 1104 L HA 0.521 4.860 4.340 -0.000 0.000 0.269 1104 L C -0.720 175.771 176.870 -0.631 0.000 1.016 1104 L CA -1.100 53.559 54.840 -0.301 0.000 0.809 1104 L CB 1.151 43.070 42.059 -0.232 0.000 1.280 1104 L HN 0.211 nan 8.230 nan 0.000 0.447 1105 Y N 1.232 121.476 120.300 -0.093 0.000 2.331 1105 Y HA 0.370 4.920 4.550 -0.000 0.000 0.326 1105 Y C -0.566 175.278 175.900 -0.094 0.000 1.020 1105 Y CA -0.656 57.398 58.100 -0.076 0.000 1.136 1105 Y CB 1.883 40.311 38.460 -0.054 0.000 1.157 1105 Y HN 0.251 nan 8.280 nan 0.000 0.444 1106 L N 4.835 126.049 121.223 -0.015 0.000 2.290 1106 L HA 0.602 4.942 4.340 -0.000 0.000 0.284 1106 L C -0.905 175.950 176.870 -0.025 0.000 1.078 1106 L CA -0.505 54.285 54.840 -0.084 0.000 0.815 1106 L CB 0.831 42.756 42.059 -0.222 0.000 1.162 1106 L HN 0.417 nan 8.230 nan 0.000 0.435 1107 V N 4.993 124.899 119.914 -0.013 0.000 2.364 1107 V HA 0.425 4.545 4.120 -0.000 0.000 0.272 1107 V C 0.689 176.776 176.094 -0.010 0.000 1.036 1107 V CA -0.225 62.080 62.300 0.008 0.000 0.880 1107 V CB 0.999 32.834 31.823 0.019 0.000 0.991 1107 V HN 0.958 nan 8.190 nan 0.000 0.460 1108 T N 2.356 116.897 114.554 -0.022 0.000 2.862 1108 T HA 0.326 4.676 4.350 -0.000 0.000 0.276 1108 T C 1.207 175.852 174.700 -0.091 0.000 0.974 1108 T CA -0.463 61.600 62.100 -0.063 0.000 0.966 1108 T CB 0.890 69.686 68.868 -0.120 0.000 1.072 1108 T HN 0.720 nan 8.240 nan 0.000 0.538 1109 R N -0.310 120.074 120.500 -0.193 0.000 2.237 1109 R HA -0.028 4.312 4.340 -0.000 0.000 0.219 1109 R C 1.040 177.134 176.300 -0.344 0.000 1.080 1109 R CA 0.998 56.938 56.100 -0.267 0.000 0.995 1109 R CB -0.543 29.558 30.300 -0.332 0.000 0.875 1109 R HN 0.684 nan 8.270 nan 0.000 0.462 1110 H N 0.387 119.423 119.070 -0.057 0.000 2.529 1110 H HA 0.340 4.896 4.556 -0.000 0.000 0.277 1110 H C 0.854 176.179 175.328 -0.004 0.000 1.004 1110 H CA 0.300 56.325 56.048 -0.038 0.000 1.167 1110 H CB 0.916 30.634 29.762 -0.074 0.000 1.445 1110 H HN 0.404 nan 8.280 nan 0.000 0.554 1111 A N 1.003 123.857 122.820 0.055 0.000 2.887 1111 A HA -0.198 4.122 4.320 -0.000 0.000 0.257 1111 A C -0.073 177.560 177.584 0.081 0.000 1.372 1111 A CA 0.767 52.837 52.037 0.055 0.000 0.879 1111 A CB -1.883 17.160 19.000 0.071 0.000 1.082 1111 A HN 0.412 nan 8.150 nan 0.000 0.703 1112 D N -0.361 120.095 120.400 0.093 0.000 2.382 1112 D HA 0.380 5.020 4.640 -0.000 0.000 0.245 1112 D C 0.139 176.497 176.300 0.096 0.000 1.120 1112 D CA 0.338 54.410 54.000 0.120 0.000 0.890 1112 D CB 1.316 42.231 40.800 0.192 0.000 1.201 1112 D HN 0.244 nan 8.370 nan 0.000 0.433 1113 V N 3.672 123.649 119.914 0.105 0.000 2.313 1113 V HA 0.296 4.416 4.120 -0.000 0.000 0.278 1113 V C 0.335 176.515 176.094 0.143 0.000 1.017 1113 V CA -0.612 61.756 62.300 0.113 0.000 0.823 1113 V CB 0.847 32.724 31.823 0.090 0.000 1.010 1113 V HN 0.342 nan 8.190 nan 0.000 0.443 1114 I N 7.531 128.169 120.570 0.113 0.000 2.339 1114 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 1114 I C -2.346 173.764 176.117 -0.011 0.000 0.994 1114 I CA -2.151 59.187 61.300 0.064 0.000 1.191 1114 I CB 2.417 40.446 38.000 0.048 0.000 1.343 1114 I HN 0.384 nan 8.210 nan 0.000 0.458 1115 P HA 0.160 nan 4.420 nan 0.000 0.271 1115 P C -0.838 176.334 177.300 -0.214 0.000 1.216 1115 P CA -0.095 62.852 63.100 -0.255 0.000 0.771 1115 P CB 0.942 32.529 31.700 -0.187 0.000 0.864 1116 V N 4.119 123.863 119.914 -0.283 0.000 2.623 1116 V HA 0.410 4.529 4.120 -0.000 0.000 0.304 1116 V C 0.051 176.042 176.094 -0.171 0.000 1.054 1116 V CA -0.776 61.420 62.300 -0.174 0.000 0.882 1116 V CB 2.162 33.896 31.823 -0.149 0.000 1.002 1116 V HN 0.371 nan 8.190 nan 0.000 0.424 1117 R N 3.940 124.383 120.500 -0.095 0.000 2.202 1117 R HA 0.412 4.752 4.340 -0.000 0.000 0.334 1117 R C -0.019 176.277 176.300 -0.008 0.000 1.036 1117 R CA -0.345 55.716 56.100 -0.065 0.000 0.878 1117 R CB 0.458 30.731 30.300 -0.046 0.000 1.067 1117 R HN 0.730 nan 8.270 nan 0.000 0.457 1118 R N 3.228 123.732 120.500 0.006 0.000 2.522 1118 R HA 0.060 4.400 4.340 -0.000 0.000 0.284 1118 R C 0.093 176.435 176.300 0.069 0.000 1.032 1118 R CA 0.156 56.307 56.100 0.085 0.000 1.049 1118 R CB 0.569 30.926 30.300 0.095 0.000 0.956 1118 R HN 0.617 nan 8.270 nan 0.000 0.422 1119 R N 2.141 122.693 120.500 0.087 0.000 2.369 1119 R HA 0.264 4.604 4.340 -0.000 0.000 0.210 1119 R C 0.419 176.739 176.300 0.033 0.000 0.881 1119 R CA 0.510 56.638 56.100 0.046 0.000 1.031 1119 R CB 1.451 31.772 30.300 0.035 0.000 1.184 1119 R HN 0.804 nan 8.270 nan 0.000 0.581 1120 G N -0.305 108.520 108.800 0.041 0.000 2.619 1120 G HA2 0.046 4.006 3.960 -0.000 0.000 0.305 1120 G HA3 0.046 4.006 3.960 -0.000 0.000 0.305 1120 G C -0.432 174.464 174.900 -0.006 0.000 1.330 1120 G CA -0.149 44.953 45.100 0.004 0.000 0.789 1120 G HN -0.091 nan 8.290 nan 0.000 0.487 1121 D N -0.430 119.938 120.400 -0.054 0.000 2.133 1121 D HA -0.160 4.480 4.640 -0.000 0.000 0.192 1121 D C 2.066 178.201 176.300 -0.275 0.000 1.001 1121 D CA 2.866 56.815 54.000 -0.086 0.000 0.844 1121 D CB 0.156 40.898 40.800 -0.096 0.000 0.944 1121 D HN 0.488 nan 8.370 nan 0.000 0.447 1122 S N -2.073 113.343 115.700 -0.472 0.000 2.937 1122 S HA 0.378 4.848 4.470 -0.000 0.000 0.252 1122 S C 0.242 174.259 174.600 -0.971 0.000 1.022 1122 S CA -0.820 56.776 58.200 -1.007 0.000 1.079 1122 S CB 0.744 63.621 63.200 -0.538 0.000 1.035 1122 S HN -0.026 nan 8.310 nan 0.000 0.594 1123 R N 0.565 120.793 120.500 -0.454 0.000 2.725 1123 R HA 0.793 5.133 4.340 -0.000 0.000 0.277 1123 R C -0.490 175.944 176.300 0.223 0.000 0.987 1123 R CA -0.223 55.845 56.100 -0.054 0.000 0.901 1123 R CB 1.813 32.090 30.300 -0.039 0.000 1.207 1123 R HN 0.344 nan 8.270 nan 0.000 0.463 1124 G N 0.050 109.007 108.800 0.263 0.000 2.696 1124 G HA2 0.413 4.373 3.960 -0.000 0.000 0.295 1124 G HA3 0.413 4.373 3.960 -0.000 0.000 0.295 1124 G C -1.041 173.919 174.900 0.099 0.000 1.398 1124 G CA -0.491 44.721 45.100 0.186 0.000 0.920 1124 G HN 0.484 nan 8.290 nan 0.000 0.492 1125 S N 0.622 116.350 115.700 0.046 0.000 2.554 1125 S HA 0.648 5.118 4.470 -0.000 0.000 0.278 1125 S C 0.072 174.669 174.600 -0.004 0.000 1.242 1125 S CA -0.729 57.485 58.200 0.022 0.000 1.051 1125 S CB 1.395 64.601 63.200 0.009 0.000 0.986 1125 S HN 0.536 nan 8.310 nan 0.000 0.502 1126 L N 2.835 124.056 121.223 -0.005 0.000 2.380 1126 L HA 0.188 4.527 4.340 -0.000 0.000 0.273 1126 L C 0.802 177.652 176.870 -0.034 0.000 1.138 1126 L CA -0.742 54.081 54.840 -0.027 0.000 0.832 1126 L CB 0.418 42.465 42.059 -0.021 0.000 1.124 1126 L HN 0.667 nan 8.230 nan 0.000 0.454 1127 L N 1.497 122.690 121.223 -0.049 0.000 2.156 1127 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 1127 L C 0.700 177.547 176.870 -0.039 0.000 1.095 1127 L CA 1.206 56.019 54.840 -0.044 0.000 0.770 1127 L CB -0.281 41.746 42.059 -0.052 0.000 0.914 1127 L HN 0.496 nan 8.230 nan 0.000 0.439 1128 S N -0.776 114.896 115.700 -0.048 0.000 2.561 1128 S HA 0.528 4.998 4.470 -0.000 0.000 0.303 1128 S C -2.431 172.130 174.600 -0.064 0.000 1.110 1128 S CA -1.139 57.028 58.200 -0.055 0.000 1.034 1128 S CB 1.781 64.940 63.200 -0.068 0.000 1.010 1128 S HN -0.140 nan 8.310 nan 0.000 0.482 1129 P HA 0.341 nan 4.420 nan 0.000 0.269 1129 P C -0.532 176.715 177.300 -0.089 0.000 1.209 1129 P CA -0.411 62.660 63.100 -0.050 0.000 0.776 1129 P CB 0.502 32.183 31.700 -0.032 0.000 0.876 1130 R N 1.918 122.370 120.500 -0.080 0.000 2.771 1130 R HA 0.488 4.828 4.340 -0.000 0.000 0.274 1130 R C -2.742 173.543 176.300 -0.024 0.000 0.987 1130 R CA -2.437 53.584 56.100 -0.132 0.000 0.908 1130 R CB 1.139 31.307 30.300 -0.221 0.000 1.213 1130 R HN 0.277 nan 8.270 nan 0.000 0.468 1131 P HA 0.112 nan 4.420 nan 0.000 0.268 1131 P C 1.248 178.626 177.300 0.128 0.000 1.205 1131 P CA -0.129 63.009 63.100 0.064 0.000 0.771 1131 P CB 0.344 32.088 31.700 0.074 0.000 0.858 1132 I N 0.723 121.362 120.570 0.114 0.000 2.335 1132 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 1132 I C 1.795 178.014 176.117 0.170 0.000 1.129 1132 I CA 2.097 63.482 61.300 0.142 0.000 1.402 1132 I CB -1.278 36.783 38.000 0.102 0.000 1.069 1132 I HN 0.262 nan 8.210 nan 0.000 0.424 1133 S N 0.846 116.636 115.700 0.151 0.000 2.419 1133 S HA -0.303 4.167 4.470 -0.000 0.000 0.235 1133 S C 2.107 176.831 174.600 0.206 0.000 1.019 1133 S CA 1.263 59.554 58.200 0.152 0.000 0.982 1133 S CB -1.257 62.017 63.200 0.123 0.000 0.789 1133 S HN 0.730 nan 8.310 nan 0.000 0.490 1134 Y N 1.999 122.362 120.300 0.104 0.000 2.242 1134 Y HA 0.115 4.665 4.550 -0.000 0.000 0.291 1134 Y C 1.857 177.852 175.900 0.158 0.000 1.137 1134 Y CA 1.392 59.566 58.100 0.123 0.000 1.181 1134 Y CB -0.167 38.344 38.460 0.086 0.000 0.989 1134 Y HN 0.237 nan 8.280 nan 0.000 0.527 1135 L N -0.115 121.280 121.223 0.287 0.000 2.477 1135 L HA 0.051 4.391 4.340 -0.000 0.000 0.220 1135 L C 0.701 177.731 176.870 0.267 0.000 1.106 1135 L CA 0.124 55.123 54.840 0.264 0.000 0.851 1135 L CB -0.193 42.093 42.059 0.380 0.000 0.994 1135 L HN -0.129 nan 8.230 nan 0.000 0.462 1136 K N 0.879 121.399 120.400 0.200 0.000 2.451 1136 K HA 0.197 4.517 4.320 -0.000 0.000 0.280 1136 K C 1.011 177.694 176.600 0.137 0.000 1.020 1136 K CA 0.832 57.216 56.287 0.161 0.000 1.008 1136 K CB 0.434 33.010 32.500 0.125 0.000 0.917 1136 K HN 0.244 nan 8.250 nan 0.000 0.478 1137 G N 1.621 110.514 108.800 0.155 0.000 2.176 1137 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.232 1137 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.232 1137 G C 0.683 175.671 174.900 0.146 0.000 0.986 1137 G CA 0.288 45.474 45.100 0.143 0.000 0.643 1137 G HN 0.559 nan 8.290 nan 0.000 0.522 1138 S N 0.065 115.893 115.700 0.213 0.000 2.523 1138 S HA 0.610 5.079 4.470 -0.000 0.000 0.217 1138 S C 1.343 176.202 174.600 0.432 0.000 0.996 1138 S CA 0.744 59.109 58.200 0.274 0.000 0.921 1138 S CB 0.525 63.871 63.200 0.243 0.000 0.829 1138 S HN 1.553 nan 8.310 nan 0.000 0.495 1139 A N 0.896 123.882 122.820 0.276 0.000 2.531 1139 A HA 0.474 4.794 4.320 -0.000 0.000 0.236 1139 A C 1.518 179.214 177.584 0.187 0.000 1.062 1139 A CA 0.725 52.802 52.037 0.067 0.000 0.760 1139 A CB -0.581 18.376 19.000 -0.072 0.000 0.995 1139 A HN 0.966 nan 8.150 nan 0.000 0.501 1140 G N 1.156 110.059 108.800 0.172 0.000 2.213 1140 G HA2 0.012 3.972 3.960 -0.000 0.000 0.236 1140 G HA3 0.012 3.972 3.960 -0.000 0.000 0.236 1140 G C 0.916 175.958 174.900 0.236 0.000 0.991 1140 G CA 0.427 45.664 45.100 0.228 0.000 0.629 1140 G HN 1.948 nan 8.290 nan 0.000 0.517 1141 G N 0.587 109.542 108.800 0.259 0.000 2.580 1141 G HA2 0.673 4.633 3.960 -0.000 0.000 0.278 1141 G HA3 0.673 4.633 3.960 -0.000 0.000 0.278 1141 G C -2.263 172.753 174.900 0.193 0.000 1.212 1141 G CA -0.511 44.711 45.100 0.204 0.000 0.939 1141 G HN 0.312 nan 8.290 nan 0.000 0.513 1142 P HA 0.326 nan 4.420 nan 0.000 0.287 1142 P C -0.782 176.536 177.300 0.030 0.000 1.270 1142 P CA -0.596 62.554 63.100 0.082 0.000 0.844 1142 P CB 1.885 33.625 31.700 0.066 0.000 1.068 1143 L N 3.330 124.529 121.223 -0.040 0.000 2.264 1143 L HA 0.439 4.779 4.340 -0.000 0.000 0.289 1143 L C 0.423 177.245 176.870 -0.080 0.000 1.044 1143 L CA -0.389 54.369 54.840 -0.137 0.000 0.807 1143 L CB 0.491 42.306 42.059 -0.407 0.000 1.192 1143 L HN 0.342 nan 8.230 nan 0.000 0.425 1144 L N 3.103 124.324 121.223 -0.002 0.000 2.334 1144 L HA 0.546 4.886 4.340 -0.000 0.000 0.273 1144 L C 0.504 177.437 176.870 0.105 0.000 1.013 1144 L CA -0.760 54.110 54.840 0.049 0.000 0.816 1144 L CB 2.150 44.242 42.059 0.055 0.000 1.278 1144 L HN 0.698 nan 8.230 nan 0.000 0.431 1145 C N 0.077 119.424 119.300 0.077 0.000 2.480 1145 C HA 0.427 4.887 4.460 -0.000 0.000 0.344 1145 C C -1.183 173.870 174.990 0.105 0.000 1.380 1145 C CA -1.183 57.895 59.018 0.100 0.000 2.386 1145 C CB 0.691 28.460 27.740 0.048 0.000 2.210 1145 C HN 0.665 nan 8.230 nan 0.000 0.640 1146 P HA 0.015 nan 4.420 nan 0.000 0.219 1146 P C 1.250 178.460 177.300 -0.150 0.000 1.146 1146 P CA 2.428 65.533 63.100 0.008 0.000 0.808 1146 P CB -0.171 31.575 31.700 0.077 0.000 0.779 1147 A N -0.969 121.739 122.820 -0.187 0.000 2.238 1147 A HA 0.430 4.750 4.320 -0.000 0.000 0.208 1147 A C 1.634 178.955 177.584 -0.439 0.000 1.177 1147 A CA 0.717 52.548 52.037 -0.344 0.000 0.804 1147 A CB -1.247 17.463 19.000 -0.484 0.000 0.823 1147 A HN 0.240 nan 8.150 nan 0.000 0.482 1148 G N -1.038 107.602 108.800 -0.265 0.000 2.136 1148 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.242 1148 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.242 1148 G C -0.039 174.861 174.900 0.000 0.000 0.989 1148 G CA 0.450 45.468 45.100 -0.137 0.000 0.682 1148 G HN 0.810 nan 8.290 nan 0.000 0.522 1149 H N 0.023 119.096 119.070 0.005 0.000 2.488 1149 H HA 0.630 5.186 4.556 0.001 0.000 0.347 1149 H C 0.743 176.077 175.328 0.010 0.000 1.174 1149 H CA -0.506 55.549 56.048 0.011 0.000 1.307 1149 H CB 1.414 31.183 29.762 0.012 0.000 1.517 1149 H HN 0.464 nan 8.280 nan 0.000 0.554 1150 A N 1.870 124.776 122.820 0.143 0.000 2.409 1150 A HA 0.232 4.552 4.320 -0.000 0.000 0.267 1150 A C 0.715 178.321 177.584 0.038 0.000 1.127 1150 A CA -0.441 51.637 52.037 0.068 0.000 0.795 1150 A CB 0.216 19.251 19.000 0.059 0.000 1.061 1150 A HN 0.582 nan 8.150 nan 0.000 0.502 1151 V N 2.406 122.314 119.914 -0.010 0.000 3.212 1151 V HA 0.420 4.540 4.120 -0.000 0.000 0.244 1151 V C 1.255 177.328 176.094 -0.035 0.000 1.151 1151 V CA 1.299 63.575 62.300 -0.039 0.000 1.119 1151 V CB -0.121 31.634 31.823 -0.113 0.000 0.838 1151 V HN 1.230 nan 8.190 nan 0.000 0.470 1152 G N -0.548 108.209 108.800 -0.071 0.000 2.441 1152 G HA2 0.488 4.448 3.960 -0.000 0.000 0.294 1152 G HA3 0.488 4.448 3.960 -0.000 0.000 0.294 1152 G C -1.998 172.938 174.900 0.060 0.000 1.393 1152 G CA -0.568 44.566 45.100 0.056 0.000 0.796 1152 G HN -0.153 nan 8.290 nan 0.000 0.494 1153 I N 1.139 121.799 120.570 0.151 0.000 2.362 1153 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 1153 I C -0.378 175.908 176.117 0.282 0.000 0.994 1153 I CA -0.749 60.651 61.300 0.166 0.000 1.158 1153 I CB 1.200 39.259 38.000 0.098 0.000 1.315 1153 I HN 0.451 nan 8.210 nan 0.000 0.451 1154 F N 7.854 127.884 119.950 0.133 0.000 2.529 1154 F HA 0.182 4.708 4.527 -0.001 0.000 0.365 1154 F C 1.309 177.208 175.800 0.166 0.000 1.102 1154 F CA -0.029 58.070 58.000 0.165 0.000 1.271 1154 F CB 0.466 39.538 39.000 0.119 0.000 1.120 1154 F HN 0.613 nan 8.300 nan 0.000 0.579 1155 R N 3.554 123.806 120.500 -0.413 0.000 2.470 1155 R HA 0.743 5.082 4.340 -0.000 0.000 0.210 1155 R C -0.683 175.285 176.300 -0.554 0.000 0.873 1155 R CA 0.271 56.136 56.100 -0.393 0.000 1.015 1155 R CB 0.313 30.577 30.300 -0.060 0.000 1.348 1155 R HN 0.584 nan 8.270 nan 0.000 0.650 1156 A N 0.789 123.257 122.820 -0.587 0.000 2.608 1156 A HA 0.783 5.103 4.320 -0.000 0.000 0.292 1156 A C -1.763 175.847 177.584 0.043 0.000 1.066 1156 A CA -0.456 51.421 52.037 -0.267 0.000 0.676 1156 A CB 1.493 20.398 19.000 -0.158 0.000 1.277 1156 A HN 0.335 nan 8.150 nan 0.000 0.413 1157 A N 0.264 123.154 122.820 0.117 0.000 2.350 1157 A HA 0.703 5.022 4.320 -0.000 0.000 0.324 1157 A C -0.600 177.047 177.584 0.104 0.000 1.118 1157 A CA -0.501 51.663 52.037 0.211 0.000 0.783 1157 A CB 1.119 20.272 19.000 0.254 0.000 1.236 1157 A HN 1.495 nan 8.150 nan 0.000 0.457 1158 V N 1.998 121.970 119.914 0.097 0.000 2.432 1158 V HA 0.518 4.638 4.120 -0.000 0.000 0.271 1158 V C 0.584 176.709 176.094 0.052 0.000 1.046 1158 V CA 0.134 62.467 62.300 0.055 0.000 0.945 1158 V CB 0.765 32.615 31.823 0.045 0.000 0.992 1158 V HN 0.884 nan 8.190 nan 0.000 0.471 1159 S N 3.759 119.481 115.700 0.037 0.000 2.548 1159 S HA 0.767 5.237 4.470 -0.000 0.000 0.286 1159 S C -0.552 174.062 174.600 0.022 0.000 1.098 1159 S CA -0.433 57.788 58.200 0.036 0.000 0.930 1159 S CB 2.040 65.265 63.200 0.042 0.000 1.070 1159 S HN 0.749 nan 8.310 nan 0.000 0.480 1160 T N 3.905 118.471 114.554 0.020 0.000 2.881 1160 T HA 0.502 4.852 4.350 -0.000 0.000 0.291 1160 T C -0.410 174.298 174.700 0.014 0.000 0.990 1160 T CA -0.758 61.350 62.100 0.014 0.000 0.976 1160 T CB 1.167 70.041 68.868 0.010 0.000 0.970 1160 T HN 0.799 nan 8.240 nan 0.000 0.438 1161 R N 1.717 122.224 120.500 0.013 0.000 3.641 1161 R HA -0.228 4.112 4.340 -0.000 0.000 0.286 1161 R C 1.149 177.460 176.300 0.018 0.000 1.153 1161 R CA 0.743 56.851 56.100 0.013 0.000 0.775 1161 R CB -2.179 28.127 30.300 0.010 0.000 1.215 1161 R HN 1.330 nan 8.270 nan 0.000 0.474 1162 G N -1.436 107.378 108.800 0.024 0.000 2.159 1162 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.256 1162 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.256 1162 G C 0.099 175.022 174.900 0.037 0.000 0.977 1162 G CA 0.085 45.205 45.100 0.033 0.000 0.652 1162 G HN 0.274 nan 8.290 nan 0.000 0.531 1163 V N 1.021 120.952 119.914 0.030 0.000 2.370 1163 V HA 0.764 4.884 4.120 -0.000 0.000 0.283 1163 V C 0.725 176.839 176.094 0.033 0.000 1.023 1163 V CA -0.410 61.906 62.300 0.026 0.000 0.857 1163 V CB 1.407 33.237 31.823 0.012 0.000 0.985 1163 V HN 1.046 nan 8.190 nan 0.000 0.443 1164 A N 4.835 127.683 122.820 0.045 0.000 2.366 1164 A HA 0.542 4.862 4.320 -0.000 0.000 0.272 1164 A C 0.880 178.485 177.584 0.036 0.000 1.135 1164 A CA -0.341 51.732 52.037 0.059 0.000 0.804 1164 A CB 0.314 19.372 19.000 0.097 0.000 1.064 1164 A HN 1.012 nan 8.150 nan 0.000 0.499 1165 K N 1.319 121.741 120.400 0.037 0.000 2.440 1165 K HA 0.590 4.910 4.320 -0.000 0.000 0.207 1165 K C 0.185 176.804 176.600 0.033 0.000 1.112 1165 K CA 0.624 56.925 56.287 0.023 0.000 1.036 1165 K CB 0.642 33.151 32.500 0.015 0.000 0.935 1165 K HN 0.800 nan 8.250 nan 0.000 0.564 1166 A N 0.987 123.842 122.820 0.058 0.000 2.609 1166 A HA 0.608 4.928 4.320 -0.000 0.000 0.291 1166 A C -1.302 176.361 177.584 0.131 0.000 1.096 1166 A CA -0.545 51.538 52.037 0.076 0.000 0.684 1166 A CB 1.706 20.744 19.000 0.063 0.000 1.282 1166 A HN 0.228 nan 8.150 nan 0.000 0.412 1167 V N -1.312 118.709 119.914 0.179 0.000 2.823 1167 V HA 0.815 4.935 4.120 -0.000 0.000 0.312 1167 V C -0.891 175.388 176.094 0.308 0.000 1.072 1167 V CA -0.633 61.855 62.300 0.313 0.000 0.937 1167 V CB 1.685 33.717 31.823 0.349 0.000 1.013 1167 V HN 0.938 nan 8.190 nan 0.000 0.430 1168 D N 2.346 122.920 120.400 0.290 0.000 2.217 1168 D HA 0.734 5.374 4.640 -0.000 0.000 0.243 1168 D C -0.777 175.672 176.300 0.247 0.000 1.054 1168 D CA -0.348 53.730 54.000 0.130 0.000 0.838 1168 D CB 1.520 42.329 40.800 0.016 0.000 1.162 1168 D HN 0.697 nan 8.370 nan 0.000 0.472 1169 F N 1.390 121.395 119.950 0.092 0.000 2.629 1169 F HA 0.600 5.126 4.527 -0.000 0.000 0.316 1169 F C -1.288 174.524 175.800 0.020 0.000 1.081 1169 F CA -1.347 56.707 58.000 0.089 0.000 0.954 1169 F CB 0.789 39.872 39.000 0.139 0.000 1.337 1169 F HN 0.096 nan 8.300 nan 0.000 0.474 1170 I N 3.246 123.932 120.570 0.194 0.000 2.301 1170 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 1170 I C -2.361 173.842 176.117 0.142 0.000 1.046 1170 I CA -1.983 59.342 61.300 0.043 0.000 1.282 1170 I CB 0.954 38.943 38.000 -0.019 0.000 1.409 1170 I HN 0.319 nan 8.210 nan 0.000 0.484 1171 P HA -0.015 nan 4.420 nan 0.000 0.271 1171 P C 1.161 178.464 177.300 0.005 0.000 1.218 1171 P CA -0.343 62.853 63.100 0.161 0.000 0.780 1171 P CB 0.713 32.459 31.700 0.077 0.000 0.901 1172 V N 0.272 120.188 119.914 0.004 0.000 2.568 1172 V HA -0.265 3.855 4.120 -0.000 0.000 0.253 1172 V C 1.548 177.576 176.094 -0.109 0.000 1.072 1172 V CA 1.847 64.094 62.300 -0.088 0.000 1.084 1172 V CB -1.577 30.220 31.823 -0.043 0.000 0.676 1172 V HN 0.337 nan 8.190 nan 0.000 0.469 1173 E N 1.064 121.228 120.200 -0.060 0.000 2.204 1173 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 1173 E C 2.417 178.956 176.600 -0.101 0.000 0.989 1173 E CA 1.373 57.734 56.400 -0.064 0.000 0.824 1173 E CB -0.458 29.223 29.700 -0.032 0.000 0.756 1173 E HN 0.672 nan 8.360 nan 0.000 0.477 1174 S N -0.315 115.310 115.700 -0.124 0.000 2.383 1174 S HA -0.086 4.384 4.470 -0.000 0.000 0.227 1174 S C 1.632 176.083 174.600 -0.249 0.000 1.026 1174 S CA 0.557 58.663 58.200 -0.157 0.000 0.981 1174 S CB -0.045 63.068 63.200 -0.145 0.000 0.818 1174 S HN 0.071 nan 8.310 nan 0.000 0.472 1175 L N 1.886 122.883 121.223 -0.376 0.000 2.046 1175 L HA 0.016 4.355 4.340 -0.000 0.000 0.208 1175 L C 2.417 179.071 176.870 -0.359 0.000 1.077 1175 L CA 1.758 56.206 54.840 -0.653 0.000 0.747 1175 L CB -1.049 40.416 42.059 -0.991 0.000 0.896 1175 L HN 0.367 nan 8.230 nan 0.000 0.432 1176 E N -1.312 118.766 120.200 -0.205 0.000 2.106 1176 E HA -0.166 4.183 4.350 -0.000 0.000 0.192 1176 E C 2.016 178.563 176.600 -0.089 0.000 0.984 1176 E CA 1.520 57.862 56.400 -0.097 0.000 0.806 1176 E CB -0.163 29.503 29.700 -0.058 0.000 0.750 1176 E HN 0.452 nan 8.360 nan 0.000 0.458 1177 T N 0.371 114.861 114.554 -0.106 0.000 2.777 1177 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 1177 T C 2.008 176.654 174.700 -0.091 0.000 1.040 1177 T CA 1.536 63.587 62.100 -0.080 0.000 1.141 1177 T CB -0.343 68.480 68.868 -0.075 0.000 0.868 1177 T HN 0.159 nan 8.240 nan 0.000 0.444 1178 T N 2.255 116.721 114.554 -0.147 0.000 2.759 1178 T HA 0.051 4.401 4.350 -0.000 0.000 0.269 1178 T C 1.109 175.655 174.700 -0.257 0.000 1.042 1178 T CA 0.895 62.892 62.100 -0.172 0.000 1.140 1178 T CB -0.278 68.464 68.868 -0.209 0.000 0.864 1178 T HN 0.322 nan 8.240 nan 0.000 0.455 1179 M N 0.000 119.440 119.600 -0.267 0.000 2.572 1179 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1179 M CA 0.000 55.196 55.300 -0.173 0.000 0.988 1179 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 1179 M HN 0.000 nan 8.290 nan 0.000 0.411