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_B 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 56.050 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 1.954 121.471 119.600 -0.138 0.000 2.229 983 M HA 0.125 4.608 4.480 0.005 0.000 0.264 983 M C 2.506 178.738 176.300 -0.112 0.000 1.063 983 M CA 1.512 56.711 55.300 -0.167 0.000 1.114 983 M CB -1.326 31.258 32.600 -0.027 0.000 1.387 983 M HN 0.395 nan 8.290 nan 0.000 0.420 984 A N -0.472 122.313 122.820 -0.058 0.000 1.978 984 A HA -0.101 4.222 4.320 0.005 0.000 0.220 984 A C 2.345 179.898 177.584 -0.052 0.000 1.170 984 A CA 1.976 53.990 52.037 -0.039 0.000 0.636 984 A CB -0.634 18.357 19.000 -0.015 0.000 0.810 984 A HN 0.492 nan 8.150 nan 0.000 0.448 985 S N -1.244 114.411 115.700 -0.074 0.000 2.575 985 S HA 0.226 4.699 4.470 0.005 0.000 0.215 985 S C 0.616 175.161 174.600 -0.091 0.000 0.966 985 S CA -0.184 57.976 58.200 -0.065 0.000 0.911 985 S CB -0.327 62.847 63.200 -0.043 0.000 0.780 985 S HN 0.638 nan 8.310 nan 0.000 0.514 986 M N 3.684 123.201 119.600 -0.138 0.000 2.219 986 M HA 0.122 4.605 4.480 0.005 0.000 0.353 986 M C -0.115 176.143 176.300 -0.069 0.000 1.304 986 M CA 0.175 55.397 55.300 -0.130 0.000 1.115 986 M CB 0.381 32.880 32.600 -0.168 0.000 1.664 986 M HN 0.014 nan 8.290 nan 0.000 0.459 987 K N 4.415 124.786 120.400 -0.048 0.000 2.281 987 K HA 0.508 4.831 4.320 0.005 0.000 0.242 987 K C -1.401 175.188 176.600 -0.019 0.000 0.971 987 K CA -1.083 55.187 56.287 -0.028 0.000 0.834 987 K CB 1.899 34.387 32.500 -0.020 0.000 1.181 987 K HN 0.640 nan 8.250 nan 0.000 0.435 988 K N 1.512 121.905 120.400 -0.012 0.000 2.098 988 K HA 0.168 4.491 4.320 0.005 0.000 0.261 988 K C -0.507 176.094 176.600 0.002 0.000 0.987 988 K CA -0.547 55.739 56.287 -0.003 0.000 0.916 988 K CB 1.059 33.558 32.500 -0.001 0.000 1.039 988 K HN 0.462 nan 8.250 nan 0.000 0.455 989 K N 1.198 121.603 120.400 0.009 0.000 2.401 989 K HA 0.044 4.367 4.320 0.005 0.000 0.278 989 K C 0.448 177.055 176.600 0.013 0.000 1.018 989 K CA -0.172 56.123 56.287 0.013 0.000 0.981 989 K CB 0.758 33.269 32.500 0.018 0.000 0.933 989 K HN 0.772 nan 8.250 nan 0.000 0.477 990 G N 1.404 110.210 108.800 0.010 0.000 2.653 990 G HA2 0.033 3.996 3.960 0.005 0.000 0.265 990 G HA3 0.033 3.996 3.960 0.005 0.000 0.265 990 G C -0.348 174.557 174.900 0.008 0.000 1.237 990 G CA -0.578 44.523 45.100 0.003 0.000 0.946 990 G HN 0.526 nan 8.290 nan 0.000 0.522 991 S N -1.596 114.096 115.700 -0.012 0.000 2.603 991 S HA 0.280 4.753 4.470 0.005 0.000 0.268 991 S C 0.510 175.087 174.600 -0.040 0.000 1.317 991 S CA -0.634 57.550 58.200 -0.026 0.000 1.012 991 S CB 1.491 64.647 63.200 -0.073 0.000 0.926 991 S HN 0.445 nan 8.310 nan 0.000 0.539 992 V N 2.626 122.510 119.914 -0.050 0.000 2.673 992 V HA 0.140 4.263 4.120 0.005 0.000 0.303 992 V C -0.006 175.962 176.094 -0.209 0.000 1.046 992 V CA 0.065 62.299 62.300 -0.110 0.000 1.126 992 V CB 0.679 32.435 31.823 -0.112 0.000 0.934 992 V HN 0.599 nan 8.190 nan 0.000 0.487 993 V N 6.084 125.881 119.914 -0.195 0.000 2.540 993 V HA 0.437 4.560 4.120 0.005 0.000 0.302 993 V C -0.027 175.940 176.094 -0.211 0.000 1.035 993 V CA -0.636 61.551 62.300 -0.190 0.000 0.873 993 V CB 1.897 33.641 31.823 -0.131 0.000 0.992 993 V HN 0.648 nan 8.190 nan 0.000 0.428 994 I N 4.923 125.369 120.570 -0.207 0.000 2.517 994 I HA 0.094 4.266 4.170 0.005 0.000 0.285 994 I C 0.973 177.007 176.117 -0.139 0.000 1.106 994 I CA 0.277 61.468 61.300 -0.182 0.000 1.402 994 I CB 1.173 39.074 38.000 -0.166 0.000 1.399 994 I HN 0.640 nan 8.210 nan 0.000 0.535 995 V N 2.511 122.345 119.914 -0.133 0.000 3.432 995 V HA 0.683 4.806 4.120 0.005 0.000 0.298 995 V C 0.515 176.559 176.094 -0.082 0.000 1.464 995 V CA 0.373 62.614 62.300 -0.099 0.000 1.046 995 V CB -0.115 31.651 31.823 -0.095 0.000 0.887 995 V HN 0.893 nan 8.190 nan 0.000 0.441 996 G N 0.822 109.567 108.800 -0.091 0.000 2.340 996 G HA2 0.619 4.582 3.960 0.005 0.000 0.299 996 G HA3 0.619 4.582 3.960 0.005 0.000 0.299 996 G C -1.427 173.419 174.900 -0.089 0.000 1.291 996 G CA -0.515 44.538 45.100 -0.078 0.000 0.841 996 G HN 0.743 nan 8.290 nan 0.000 0.500 997 R N -1.399 119.044 120.500 -0.095 0.000 2.710 997 R HA 0.713 5.056 4.340 0.005 0.000 0.270 997 R C -1.537 174.681 176.300 -0.138 0.000 1.021 997 R CA -1.017 55.019 56.100 -0.106 0.000 0.889 997 R CB 1.518 31.755 30.300 -0.106 0.000 1.243 997 R HN 0.394 nan 8.270 nan 0.000 0.464 998 I N 2.671 123.165 120.570 -0.127 0.000 2.328 998 I HA 0.196 4.369 4.170 0.005 0.000 0.287 998 I C -0.386 175.617 176.117 -0.190 0.000 1.012 998 I CA -0.807 60.404 61.300 -0.148 0.000 1.195 998 I CB 0.885 38.835 38.000 -0.084 0.000 1.350 998 I HN 0.646 nan 8.210 nan 0.000 0.464 999 N N 8.028 126.519 118.700 -0.349 0.000 2.411 999 N HA 0.238 4.981 4.740 0.005 0.000 0.259 999 N C -0.862 174.533 175.510 -0.192 0.000 1.103 999 N CA -0.007 52.829 53.050 -0.355 0.000 0.954 999 N CB 0.662 38.698 38.487 -0.752 0.000 1.085 999 N HN 0.500 nan 8.380 nan 0.000 0.485 1000 L N 2.489 123.654 121.223 -0.097 0.000 2.581 1000 L HA 0.549 4.892 4.340 0.005 0.000 0.241 1000 L C 0.056 176.912 176.870 -0.024 0.000 1.265 1000 L CA -0.306 54.507 54.840 -0.044 0.000 0.954 1000 L CB 0.110 42.147 42.059 -0.038 0.000 1.269 1000 L HN 0.700 nan 8.230 nan 0.000 0.475 1001 S N -0.246 115.454 115.700 -0.001 0.000 2.658 1001 S HA 0.522 4.995 4.470 0.005 0.000 0.312 1001 S C 0.420 175.045 174.600 0.042 0.000 1.006 1001 S CA -0.104 58.103 58.200 0.011 0.000 0.855 1001 S CB 0.472 63.673 63.200 0.002 0.000 1.053 1001 S HN 0.348 nan 8.310 nan 0.000 0.455 1002 G N 0.372 109.192 108.800 0.034 0.000 2.557 1002 G HA2 0.375 4.338 3.960 0.005 0.000 0.213 1002 G HA3 0.375 4.338 3.960 0.005 0.000 0.213 1002 G C 0.837 175.739 174.900 0.003 0.000 1.221 1002 G CA 1.915 47.022 45.100 0.011 0.000 0.832 1002 G HN 1.266 nan 8.290 nan 0.000 0.556 1003 D N -0.504 119.901 120.400 0.009 0.000 2.369 1003 D HA 0.447 5.090 4.640 0.005 0.000 0.211 1003 D C 0.732 177.040 176.300 0.013 0.000 1.077 1003 D CA 0.619 54.618 54.000 -0.002 0.000 0.842 1003 D CB 0.167 40.964 40.800 -0.006 0.000 0.947 1003 D HN 0.292 nan 8.370 nan 0.000 0.509 1004 T N -0.011 114.570 114.554 0.045 0.000 2.848 1004 T HA 0.672 5.025 4.350 0.005 0.000 0.285 1004 T C -0.579 174.203 174.700 0.137 0.000 0.995 1004 T CA -0.276 61.873 62.100 0.081 0.000 0.970 1004 T CB 1.690 70.608 68.868 0.084 0.000 0.976 1004 T HN 0.493 nan 8.240 nan 0.000 0.441 1005 A N 3.296 126.191 122.820 0.125 0.000 2.304 1005 A HA 0.871 5.194 4.320 0.005 0.000 0.323 1005 A C -1.072 176.644 177.584 0.220 0.000 1.195 1005 A CA -0.740 51.364 52.037 0.112 0.000 0.826 1005 A CB 0.326 19.354 19.000 0.046 0.000 1.184 1005 A HN 0.957 nan 8.150 nan 0.000 0.496 1006 Y N -0.773 119.530 120.300 0.006 0.000 2.592 1006 Y HA 0.720 5.273 4.550 0.005 0.000 0.334 1006 Y C -0.261 175.644 175.900 0.008 0.000 1.136 1006 Y CA -0.963 57.144 58.100 0.012 0.000 1.042 1006 Y CB 0.883 39.348 38.460 0.010 0.000 1.325 1006 Y HN 0.893 nan 8.280 nan 0.000 0.457 1007 A N 2.956 125.820 122.820 0.073 0.000 2.331 1007 A HA 0.527 4.850 4.320 0.005 0.000 0.283 1007 A C -0.646 176.961 177.584 0.038 0.000 1.142 1007 A CA -0.537 51.493 52.037 -0.012 0.000 0.812 1007 A CB 0.984 20.004 19.000 0.034 0.000 1.074 1007 A HN 0.800 nan 8.150 nan 0.000 0.497 1008 Q N 1.782 121.550 119.800 -0.052 0.000 2.330 1008 Q HA 0.366 4.709 4.340 0.005 0.000 0.269 1008 Q C -0.780 175.214 176.000 -0.009 0.000 1.022 1008 Q CA -0.468 55.342 55.803 0.011 0.000 0.796 1008 Q CB 1.250 29.969 28.738 -0.033 0.000 1.271 1008 Q HN 0.842 nan 8.270 nan 0.000 0.450 1009 Q N 1.721 121.529 119.800 0.014 0.000 2.267 1009 Q HA 0.195 4.537 4.340 0.005 0.000 0.255 1009 Q C 0.108 176.101 176.000 -0.011 0.000 0.923 1009 Q CA 0.314 56.113 55.803 -0.006 0.000 0.925 1009 Q CB 1.019 29.759 28.738 0.004 0.000 1.195 1009 Q HN 0.874 nan 8.270 nan 0.000 0.417 1010 T N 0.797 115.334 114.554 -0.029 0.000 2.985 1010 T HA 0.297 4.650 4.350 0.005 0.000 0.254 1010 T C 0.413 175.093 174.700 -0.033 0.000 1.021 1010 T CA -0.292 61.790 62.100 -0.030 0.000 0.957 1010 T CB 0.410 69.252 68.868 -0.042 0.000 1.047 1010 T HN 0.505 nan 8.240 nan 0.000 0.511 1011 R N 0.229 120.707 120.500 -0.037 0.000 2.548 1011 R HA 0.586 4.929 4.340 0.005 0.000 0.280 1011 R C -0.040 176.242 176.300 -0.030 0.000 1.061 1011 R CA -0.590 55.488 56.100 -0.036 0.000 0.915 1011 R CB 1.746 32.016 30.300 -0.050 0.000 1.210 1011 R HN 0.302 nan 8.270 nan 0.000 0.442 1012 G N 0.668 109.455 108.800 -0.022 0.000 2.588 1012 G HA2 0.312 4.275 3.960 0.005 0.000 0.281 1012 G HA3 0.312 4.275 3.960 0.005 0.000 0.281 1012 G C 0.819 175.707 174.900 -0.019 0.000 1.236 1012 G CA 0.373 45.464 45.100 -0.016 0.000 0.969 1012 G HN 0.750 nan 8.290 nan 0.000 0.504 1013 E N -1.140 119.052 120.200 -0.013 0.000 2.051 1013 E HA -0.093 4.260 4.350 0.005 0.000 0.192 1013 E C 2.510 179.102 176.600 -0.014 0.000 0.991 1013 E CA 2.469 58.862 56.400 -0.012 0.000 0.799 1013 E CB -1.445 28.253 29.700 -0.004 0.000 0.748 1013 E HN 0.871 nan 8.360 nan 0.000 0.449 1014 E N 0.311 120.504 120.200 -0.011 0.000 2.097 1014 E HA -0.009 4.344 4.350 0.005 0.000 0.196 1014 E C 2.614 179.204 176.600 -0.017 0.000 1.000 1014 E CA 1.679 58.072 56.400 -0.012 0.000 0.804 1014 E CB -1.428 28.266 29.700 -0.010 0.000 0.740 1014 E HN 0.684 nan 8.360 nan 0.000 0.454 1015 G N -0.626 108.162 108.800 -0.021 0.000 2.443 1015 G HA2 -0.175 3.788 3.960 0.005 0.000 0.219 1015 G HA3 -0.175 3.788 3.960 0.005 0.000 0.219 1015 G C 1.982 176.862 174.900 -0.034 0.000 1.131 1015 G CA 1.129 46.213 45.100 -0.027 0.000 0.775 1015 G HN 0.657 nan 8.290 nan 0.000 0.547 1016 C N 0.080 119.359 119.300 -0.035 0.000 2.446 1016 C HA 0.057 4.520 4.460 0.005 0.000 0.279 1016 C C 2.810 177.777 174.990 -0.038 0.000 1.366 1016 C CA 1.130 60.121 59.018 -0.044 0.000 1.763 1016 C CB -0.775 26.938 27.740 -0.045 0.000 1.929 1016 C HN 0.533 nan 8.230 nan 0.000 0.509 1017 Q N 0.071 119.855 119.800 -0.028 0.000 2.020 1017 Q HA -0.145 4.198 4.340 0.005 0.000 0.198 1017 Q C 2.008 177.995 176.000 -0.023 0.000 0.974 1017 Q CA 1.564 57.354 55.803 -0.021 0.000 0.829 1017 Q CB -0.235 28.495 28.738 -0.014 0.000 0.894 1017 Q HN 0.623 nan 8.270 nan 0.000 0.433 1018 E N 0.077 120.263 120.200 -0.023 0.000 2.208 1018 E HA -0.068 4.285 4.350 0.005 0.000 0.193 1018 E C 1.918 178.500 176.600 -0.030 0.000 0.988 1018 E CA 1.090 57.477 56.400 -0.023 0.000 0.828 1018 E CB -0.092 29.595 29.700 -0.021 0.000 0.763 1018 E HN 0.235 nan 8.360 nan 0.000 0.478 1019 T N -0.375 114.157 114.554 -0.037 0.000 2.788 1019 T HA -0.176 4.177 4.350 0.005 0.000 0.268 1019 T C 1.965 176.633 174.700 -0.053 0.000 1.044 1019 T CA 1.426 63.497 62.100 -0.048 0.000 1.139 1019 T CB -0.329 68.504 68.868 -0.058 0.000 0.867 1019 T HN 0.135 nan 8.240 nan 0.000 0.454 1020 S N 0.482 116.154 115.700 -0.047 0.000 2.382 1020 S HA -0.152 4.321 4.470 0.005 0.000 0.228 1020 S C 2.182 176.763 174.600 -0.033 0.000 1.027 1020 S CA 1.445 59.619 58.200 -0.044 0.000 0.991 1020 S CB -0.286 62.894 63.200 -0.033 0.000 0.823 1020 S HN 0.562 nan 8.310 nan 0.000 0.469 1021 Q N -0.071 119.713 119.800 -0.027 0.000 2.046 1021 Q HA -0.111 4.232 4.340 0.005 0.000 0.200 1021 Q C 2.204 178.190 176.000 -0.024 0.000 0.975 1021 Q CA 2.000 57.790 55.803 -0.021 0.000 0.836 1021 Q CB -0.376 28.352 28.738 -0.018 0.000 0.896 1021 Q HN 0.817 nan 8.270 nan 0.000 0.428 1022 T N -3.843 110.694 114.554 -0.028 0.000 2.942 1022 T HA 0.109 4.462 4.350 0.005 0.000 0.265 1022 T C 1.393 176.072 174.700 -0.036 0.000 1.062 1022 T CA 0.907 62.990 62.100 -0.029 0.000 1.139 1022 T CB -0.124 68.726 68.868 -0.030 0.000 0.883 1022 T HN 0.556 nan 8.240 nan 0.000 0.468 1023 G N 1.789 110.561 108.800 -0.046 0.000 2.143 1023 G HA2 -0.257 3.705 3.960 0.005 0.000 0.248 1023 G HA3 -0.257 3.705 3.960 0.005 0.000 0.248 1023 G C 0.050 174.908 174.900 -0.069 0.000 0.991 1023 G CA -0.006 45.057 45.100 -0.062 0.000 0.689 1023 G HN 0.700 nan 8.290 nan 0.000 0.522 1024 R N 0.481 120.945 120.500 -0.060 0.000 2.288 1024 R HA 0.490 4.833 4.340 0.005 0.000 0.326 1024 R C -1.454 174.809 176.300 -0.062 0.000 0.959 1024 R CA -0.707 55.359 56.100 -0.058 0.000 0.834 1024 R CB 1.248 31.522 30.300 -0.044 0.000 1.157 1024 R HN 0.163 nan 8.270 nan 0.000 0.470 1025 D N 2.348 122.704 120.400 -0.073 0.000 2.473 1025 D HA 0.143 4.786 4.640 0.005 0.000 0.253 1025 D C -0.094 176.166 176.300 -0.068 0.000 1.233 1025 D CA -0.559 53.397 54.000 -0.075 0.000 0.908 1025 D CB 1.259 42.001 40.800 -0.098 0.000 1.170 1025 D HN 0.273 nan 8.370 nan 0.000 0.558 1026 K N 2.074 122.441 120.400 -0.054 0.000 2.387 1026 K HA 0.164 4.487 4.320 0.005 0.000 0.198 1026 K C 0.136 176.708 176.600 -0.046 0.000 1.022 1026 K CA -0.516 55.743 56.287 -0.047 0.000 1.128 1026 K CB 0.174 32.651 32.500 -0.038 0.000 0.853 1026 K HN 0.271 nan 8.250 nan 0.000 0.523 1027 N N 3.063 121.732 118.700 -0.052 0.000 2.454 1027 N HA -0.050 4.693 4.740 0.005 0.000 0.254 1027 N C -0.280 175.201 175.510 -0.049 0.000 1.228 1027 N CA 0.184 53.205 53.050 -0.048 0.000 0.900 1027 N CB 0.567 39.022 38.487 -0.053 0.000 1.089 1027 N HN 0.163 nan 8.380 nan 0.000 0.449 1028 Q N -0.530 119.246 119.800 -0.040 0.000 2.337 1028 Q HA 0.361 4.704 4.340 0.005 0.000 0.270 1028 Q C -0.751 175.222 176.000 -0.044 0.000 1.002 1028 Q CA -0.257 55.524 55.803 -0.037 0.000 0.888 1028 Q CB 0.427 29.148 28.738 -0.028 0.000 1.222 1028 Q HN 0.175 nan 8.270 nan 0.000 0.400 1029 V N 2.787 122.673 119.914 -0.045 0.000 2.513 1029 V HA 0.470 4.593 4.120 0.005 0.000 0.299 1029 V C -0.246 175.824 176.094 -0.039 0.000 1.035 1029 V CA -0.648 61.622 62.300 -0.050 0.000 0.889 1029 V CB 1.459 33.247 31.823 -0.059 0.000 0.988 1029 V HN 0.953 nan 8.190 nan 0.000 0.440 1030 E N 1.934 122.109 120.200 -0.041 0.000 2.408 1030 E HA 0.730 5.082 4.350 0.005 0.000 0.275 1030 E C -0.104 176.473 176.600 -0.039 0.000 0.935 1030 E CA -0.429 55.951 56.400 -0.034 0.000 0.775 1030 E CB 2.472 32.152 29.700 -0.033 0.000 1.277 1030 E HN 1.122 nan 8.360 nan 0.000 0.455 1031 G N 1.087 109.870 108.800 -0.029 0.000 2.710 1031 G HA2 -0.230 3.733 3.960 0.005 0.000 0.668 1031 G HA3 -0.230 3.733 3.960 0.005 0.000 0.668 1031 G C -0.085 174.808 174.900 -0.012 0.000 1.320 1031 G CA -0.050 45.032 45.100 -0.030 0.000 0.860 1031 G HN 0.568 nan 8.290 nan 0.000 0.538 1032 E N -1.454 118.743 120.200 -0.004 0.000 2.251 1032 E HA 0.322 4.675 4.350 0.005 0.000 0.194 1032 E C 0.994 177.614 176.600 0.033 0.000 0.964 1032 E CA 0.898 57.313 56.400 0.025 0.000 0.868 1032 E CB 0.601 30.321 29.700 0.033 0.000 0.828 1032 E HN 0.518 nan 8.360 nan 0.000 0.481 1033 V N 2.561 122.480 119.914 0.008 0.000 2.409 1033 V HA 0.271 4.394 4.120 0.005 0.000 0.291 1033 V C -0.514 175.569 176.094 -0.019 0.000 1.020 1033 V CA -0.851 61.457 62.300 0.014 0.000 0.848 1033 V CB 1.435 33.263 31.823 0.008 0.000 0.990 1033 V HN 0.055 nan 8.190 nan 0.000 0.430 1034 Q N 4.029 123.822 119.800 -0.012 0.000 2.266 1034 Q HA 0.610 4.953 4.340 0.005 0.000 0.261 1034 Q C -0.613 175.343 176.000 -0.073 0.000 0.985 1034 Q CA -0.553 55.218 55.803 -0.054 0.000 0.873 1034 Q CB 2.896 31.595 28.738 -0.065 0.000 1.306 1034 Q HN 0.647 nan 8.270 nan 0.000 0.447 1035 I N 2.218 122.725 120.570 -0.105 0.000 2.331 1035 I HA 0.350 4.523 4.170 0.005 0.000 0.292 1035 I C 0.253 176.249 176.117 -0.202 0.000 0.998 1035 I CA -0.919 60.298 61.300 -0.138 0.000 1.267 1035 I CB 1.075 39.004 38.000 -0.118 0.000 1.386 1035 I HN 0.275 nan 8.210 nan 0.000 0.476 1036 V N 1.996 121.712 119.914 -0.330 0.000 3.001 1036 V HA 0.776 4.899 4.120 0.005 0.000 0.314 1036 V C -0.327 175.436 176.094 -0.550 0.000 1.099 1036 V CA -0.373 61.661 62.300 -0.444 0.000 0.989 1036 V CB 1.994 33.499 31.823 -0.529 0.000 1.040 1036 V HN 0.686 nan 8.190 nan 0.000 0.434 1037 S N 0.974 116.444 115.700 -0.383 0.000 2.546 1037 S HA 0.846 5.319 4.470 0.005 0.000 0.274 1037 S C -0.141 174.390 174.600 -0.116 0.000 1.121 1037 S CA -0.164 57.895 58.200 -0.235 0.000 0.887 1037 S CB 2.181 65.308 63.200 -0.122 0.000 1.094 1037 S HN 1.369 nan 8.310 nan 0.000 0.474 1038 T N -1.045 113.522 114.554 0.022 0.000 2.844 1038 T HA 0.758 5.110 4.350 0.005 0.000 0.274 1038 T C 1.312 176.039 174.700 0.045 0.000 0.991 1038 T CA -0.178 61.959 62.100 0.063 0.000 0.983 1038 T CB 0.735 69.693 68.868 0.149 0.000 1.310 1038 T HN 0.546 nan 8.240 nan 0.000 0.596 1039 A N 0.253 123.098 122.820 0.041 0.000 2.070 1039 A HA 0.077 4.400 4.320 0.005 0.000 0.220 1039 A C 2.198 179.808 177.584 0.043 0.000 1.159 1039 A CA 1.979 54.035 52.037 0.031 0.000 0.656 1039 A CB -1.358 17.656 19.000 0.024 0.000 0.800 1039 A HN 1.095 nan 8.150 nan 0.000 0.453 1040 T N -4.702 109.890 114.554 0.064 0.000 2.975 1040 T HA 0.361 4.714 4.350 0.005 0.000 0.257 1040 T C 0.427 175.184 174.700 0.095 0.000 1.003 1040 T CA -0.167 61.973 62.100 0.067 0.000 0.932 1040 T CB 0.189 69.091 68.868 0.057 0.000 1.087 1040 T HN 0.425 nan 8.240 nan 0.000 0.512 1041 Q N 0.483 120.370 119.800 0.144 0.000 2.416 1041 Q HA 0.589 4.931 4.340 0.005 0.000 0.281 1041 Q C -1.589 174.563 176.000 0.253 0.000 1.067 1041 Q CA -0.750 55.184 55.803 0.219 0.000 0.809 1041 Q CB 2.647 31.549 28.738 0.272 0.000 1.418 1041 Q HN 0.121 nan 8.270 nan 0.000 0.411 1042 T N 1.878 116.576 114.554 0.240 0.000 2.876 1042 T HA 0.815 5.168 4.350 0.005 0.000 0.289 1042 T C -1.057 173.797 174.700 0.257 0.000 1.014 1042 T CA -0.442 61.722 62.100 0.106 0.000 0.986 1042 T CB 0.619 69.491 68.868 0.007 0.000 1.021 1042 T HN 0.517 nan 8.240 nan 0.000 0.458 1043 F N 0.080 120.031 119.950 0.002 0.000 3.306 1043 F HA 0.795 5.326 4.527 0.006 0.000 0.326 1043 F C -2.288 173.519 175.800 0.012 0.000 1.169 1043 F CA -1.596 56.411 58.000 0.012 0.000 0.883 1043 F CB 0.752 39.757 39.000 0.008 0.000 1.505 1043 F HN 0.367 nan 8.300 nan 0.000 0.504 1044 L N 1.071 122.420 121.223 0.209 0.000 2.301 1044 L HA 0.957 5.300 4.340 0.005 0.000 0.264 1044 L C -0.698 176.282 176.870 0.183 0.000 1.016 1044 L CA -1.251 53.649 54.840 0.101 0.000 0.821 1044 L CB 1.908 44.041 42.059 0.123 0.000 1.346 1044 L HN 0.997 nan 8.230 nan 0.000 0.429 1045 A N 0.282 123.178 122.820 0.128 0.000 2.486 1045 A HA 0.837 5.160 4.320 0.005 0.000 0.300 1045 A C -0.968 176.720 177.584 0.173 0.000 1.048 1045 A CA -0.422 51.739 52.037 0.207 0.000 0.696 1045 A CB 1.951 21.086 19.000 0.226 0.000 1.278 1045 A HN 0.572 nan 8.150 nan 0.000 0.405 1046 T N 1.198 115.892 114.554 0.234 0.000 2.848 1046 T HA 0.501 4.854 4.350 0.005 0.000 0.285 1046 T C -0.198 174.661 174.700 0.266 0.000 0.995 1046 T CA -0.308 61.918 62.100 0.209 0.000 0.970 1046 T CB 1.519 70.507 68.868 0.200 0.000 0.976 1046 T HN 0.733 nan 8.240 nan 0.000 0.441 1047 S N 3.149 118.961 115.700 0.187 0.000 2.489 1047 S HA 0.666 5.139 4.470 0.005 0.000 0.277 1047 S C -0.450 174.287 174.600 0.229 0.000 1.230 1047 S CA -0.583 57.725 58.200 0.181 0.000 1.053 1047 S CB -0.365 62.894 63.200 0.098 0.000 0.955 1047 S HN 0.535 nan 8.310 nan 0.000 0.488 1048 I N 4.461 125.235 120.570 0.340 0.000 2.607 1048 I HA 0.368 4.541 4.170 0.005 0.000 0.290 1048 I C -0.264 176.049 176.117 0.327 0.000 1.129 1048 I CA -0.883 60.603 61.300 0.310 0.000 1.042 1048 I CB 1.943 40.131 38.000 0.313 0.000 1.242 1048 I HN 0.607 nan 8.210 nan 0.000 0.421 1049 N N 4.125 122.944 118.700 0.199 0.000 2.747 1049 N HA -0.189 4.554 4.740 0.005 0.000 0.249 1049 N C 0.890 176.486 175.510 0.143 0.000 1.107 1049 N CA 1.385 54.536 53.050 0.169 0.000 0.707 1049 N CB -1.048 37.565 38.487 0.210 0.000 1.054 1049 N HN 1.233 nan 8.380 nan 0.000 0.555 1050 G N -2.335 106.530 108.800 0.109 0.000 2.155 1050 G HA2 -0.300 3.663 3.960 0.005 0.000 0.257 1050 G HA3 -0.300 3.663 3.960 0.005 0.000 0.257 1050 G C -0.072 174.841 174.900 0.022 0.000 0.983 1050 G CA 0.492 45.630 45.100 0.063 0.000 0.676 1050 G HN 0.537 nan 8.290 nan 0.000 0.528 1051 V N 0.527 120.429 119.914 -0.019 0.000 2.540 1051 V HA 0.663 4.786 4.120 0.005 0.000 0.302 1051 V C 0.124 176.012 176.094 -0.343 0.000 1.035 1051 V CA -0.994 61.139 62.300 -0.278 0.000 0.873 1051 V CB 1.869 33.316 31.823 -0.628 0.000 0.992 1051 V HN 0.386 nan 8.190 nan 0.000 0.428 1052 L N 5.303 126.399 121.223 -0.212 0.000 2.283 1052 L HA 0.494 4.837 4.340 0.005 0.000 0.287 1052 L C -0.944 175.908 176.870 -0.030 0.000 1.073 1052 L CA 0.177 55.014 54.840 -0.004 0.000 0.822 1052 L CB 0.173 42.322 42.059 0.149 0.000 1.186 1052 L HN 0.625 nan 8.230 nan 0.000 0.436 1053 W N 4.401 125.814 121.300 0.187 0.000 2.512 1053 W HA 0.725 5.387 4.660 0.003 0.000 0.335 1053 W C 0.518 177.129 176.519 0.152 0.000 1.088 1053 W CA -0.354 57.064 57.345 0.121 0.000 1.236 1053 W CB 1.836 31.344 29.460 0.079 0.000 1.307 1053 W HN 0.549 nan 8.180 nan 0.000 0.567 1054 T N -0.014 114.756 114.554 0.359 0.000 2.671 1054 T HA 0.484 4.837 4.350 0.005 0.000 0.300 1054 T C -1.241 173.542 174.700 0.139 0.000 1.238 1054 T CA -0.711 61.561 62.100 0.286 0.000 1.020 1054 T CB 0.465 69.593 68.868 0.434 0.000 1.503 1054 T HN 0.387 nan 8.240 nan 0.000 0.497 1055 V N 1.959 121.873 119.914 -0.001 0.000 2.546 1055 V HA 0.466 4.589 4.120 0.005 0.000 0.284 1055 V C 1.046 177.010 176.094 -0.217 0.000 1.050 1055 V CA -0.420 61.775 62.300 -0.175 0.000 0.981 1055 V CB 0.607 32.118 31.823 -0.520 0.000 0.990 1055 V HN 0.928 nan 8.190 nan 0.000 0.474 1056 Y N 4.121 124.321 120.300 -0.165 0.000 2.224 1056 Y HA -0.230 4.324 4.550 0.006 0.000 0.289 1056 Y C 2.558 178.372 175.900 -0.142 0.000 1.146 1056 Y CA 2.469 60.499 58.100 -0.117 0.000 1.182 1056 Y CB -0.204 38.228 38.460 -0.047 0.000 0.983 1056 Y HN 0.934 nan 8.280 nan 0.000 0.524 1057 H N -2.478 116.580 119.070 -0.021 0.000 2.521 1057 H HA 0.025 4.584 4.556 0.004 0.000 0.286 1057 H C 1.921 177.067 175.328 -0.303 0.000 1.034 1057 H CA 1.072 57.058 56.048 -0.103 0.000 1.278 1057 H CB -0.378 29.341 29.762 -0.072 0.000 1.386 1057 H HN 0.459 nan 8.280 nan 0.000 0.567 1058 G N 0.402 108.722 108.800 -0.800 0.000 2.570 1058 G HA2 0.128 4.091 3.960 0.005 0.000 0.209 1058 G HA3 0.128 4.091 3.960 0.005 0.000 0.209 1058 G C 1.815 176.378 174.900 -0.562 0.000 1.168 1058 G CA 0.527 44.940 45.100 -1.144 0.000 0.831 1058 G HN 0.525 nan 8.290 nan 0.000 0.564 1059 A N -0.052 122.579 122.820 -0.316 0.000 2.081 1059 A HA 0.490 4.813 4.320 0.005 0.000 0.214 1059 A C 2.005 179.479 177.584 -0.182 0.000 1.158 1059 A CA 1.499 53.571 52.037 0.059 0.000 0.724 1059 A CB -0.784 18.369 19.000 0.254 0.000 0.826 1059 A HN 1.628 nan 8.150 nan 0.000 0.463 1060 G N -0.298 108.142 108.800 -0.600 0.000 2.614 1060 G HA2 -0.392 3.571 3.960 0.005 0.000 0.303 1060 G HA3 -0.392 3.571 3.960 0.005 0.000 0.303 1060 G C 0.937 175.489 174.900 -0.581 0.000 1.270 1060 G CA 1.793 46.301 45.100 -0.987 0.000 0.988 1060 G HN 1.371 nan 8.290 nan 0.000 0.551 1061 T N -0.971 113.457 114.554 -0.210 0.000 3.206 1061 T HA 0.433 4.786 4.350 0.005 0.000 0.253 1061 T C 1.000 175.729 174.700 0.049 0.000 1.042 1061 T CA 0.546 62.640 62.100 -0.010 0.000 0.931 1061 T CB -0.060 68.848 68.868 0.066 0.000 1.029 1061 T HN 0.693 nan 8.240 nan 0.000 0.564 1062 R N 2.728 123.275 120.500 0.078 0.000 2.623 1062 R HA 0.304 4.647 4.340 0.005 0.000 0.271 1062 R C 0.845 177.344 176.300 0.332 0.000 1.043 1062 R CA 0.022 56.223 56.100 0.168 0.000 1.083 1062 R CB 0.303 30.704 30.300 0.168 0.000 0.974 1062 R HN 0.503 nan 8.270 nan 0.000 0.436 1063 T N -0.021 114.670 114.554 0.228 0.000 2.802 1063 T HA 0.232 4.584 4.350 0.005 0.000 0.305 1063 T C 0.523 175.244 174.700 0.035 0.000 1.053 1063 T CA -0.593 61.642 62.100 0.224 0.000 1.058 1063 T CB 0.749 69.662 68.868 0.074 0.000 0.988 1063 T HN 0.494 nan 8.240 nan 0.000 0.539 1064 I N 0.836 121.212 120.570 -0.323 0.000 2.441 1064 I HA 0.587 4.760 4.170 0.005 0.000 0.295 1064 I C 0.338 176.235 176.117 -0.366 0.000 0.994 1064 I CA -1.213 59.703 61.300 -0.640 0.000 1.144 1064 I CB 1.270 38.399 38.000 -1.451 0.000 1.314 1064 I HN 0.997 nan 8.210 nan 0.000 0.445 1065 A N 5.378 128.029 122.820 -0.283 0.000 2.462 1065 A HA 0.543 4.866 4.320 0.005 0.000 0.243 1065 A C -0.062 177.406 177.584 -0.194 0.000 1.076 1065 A CA 0.400 52.323 52.037 -0.189 0.000 0.773 1065 A CB 0.219 19.130 19.000 -0.149 0.000 1.010 1065 A HN 0.822 nan 8.150 nan 0.000 0.493 1066 S N 1.577 117.193 115.700 -0.141 0.000 2.656 1066 S HA 0.686 5.159 4.470 0.005 0.000 0.273 1066 S C -2.680 171.868 174.600 -0.086 0.000 1.168 1066 S CA -0.895 57.232 58.200 -0.123 0.000 0.817 1066 S CB 1.199 64.324 63.200 -0.126 0.000 1.146 1066 S HN 0.196 nan 8.310 nan 0.000 0.475 1067 P HA 0.089 nan 4.420 nan 0.000 0.218 1067 P C 1.154 178.426 177.300 -0.047 0.000 1.148 1067 P CA 2.361 65.428 63.100 -0.055 0.000 0.822 1067 P CB -0.134 31.537 31.700 -0.048 0.000 0.784 1068 K N -0.621 119.752 120.400 -0.046 0.000 2.358 1068 K HA 0.535 4.858 4.320 0.005 0.000 0.197 1068 K C 0.900 177.477 176.600 -0.038 0.000 1.025 1068 K CA 0.608 56.872 56.287 -0.037 0.000 1.104 1068 K CB -0.361 32.120 32.500 -0.032 0.000 0.855 1068 K HN 0.381 nan 8.250 nan 0.000 0.531 1069 G N 0.078 108.849 108.800 -0.048 0.000 2.343 1069 G HA2 0.076 4.039 3.960 0.005 0.000 0.562 1069 G HA3 0.076 4.039 3.960 0.005 0.000 0.562 1069 G C -3.241 171.624 174.900 -0.058 0.000 1.269 1069 G CA -0.418 44.653 45.100 -0.047 0.000 1.011 1069 G HN 0.133 nan 8.290 nan 0.000 0.498 1070 P HA 0.434 nan 4.420 nan 0.000 0.271 1070 P C -0.218 177.058 177.300 -0.039 0.000 1.220 1070 P CA -0.007 63.060 63.100 -0.055 0.000 0.768 1070 P CB 1.416 33.097 31.700 -0.032 0.000 0.848 1071 V N 4.388 124.268 119.914 -0.057 0.000 2.370 1071 V HA 0.184 4.307 4.120 0.005 0.000 0.283 1071 V C 0.787 176.951 176.094 0.118 0.000 1.023 1071 V CA -0.237 62.060 62.300 -0.005 0.000 0.857 1071 V CB 1.248 33.040 31.823 -0.051 0.000 0.985 1071 V HN 0.521 nan 8.190 nan 0.000 0.443 1072 T N 5.006 119.630 114.554 0.118 0.000 2.919 1072 T HA 0.154 4.507 4.350 0.005 0.000 0.302 1072 T C 0.264 175.081 174.700 0.195 0.000 1.031 1072 T CA -0.158 62.029 62.100 0.145 0.000 1.127 1072 T CB 0.386 69.285 68.868 0.053 0.000 0.952 1072 T HN 0.699 nan 8.240 nan 0.000 0.540 1073 Q N 2.074 121.944 119.800 0.116 0.000 2.349 1073 Q HA 0.044 4.387 4.340 0.005 0.000 0.287 1073 Q C 1.474 177.353 176.000 -0.201 0.000 1.044 1073 Q CA 0.165 55.855 55.803 -0.188 0.000 0.918 1073 Q CB 0.412 28.953 28.738 -0.328 0.000 1.242 1073 Q HN 0.738 nan 8.270 nan 0.000 0.405 1074 M N -0.115 119.279 119.600 -0.344 0.000 2.516 1074 M HA 0.170 4.653 4.480 0.005 0.000 0.259 1074 M C -0.688 175.082 176.300 -0.884 0.000 1.146 1074 M CA 0.798 55.749 55.300 -0.580 0.000 1.122 1074 M CB 0.575 32.769 32.600 -0.676 0.000 1.341 1074 M HN 0.354 nan 8.290 nan 0.000 0.478 1075 Y N 0.471 120.679 120.300 -0.153 0.000 2.457 1075 Y HA 0.632 5.185 4.550 0.004 0.000 0.343 1075 Y C -0.823 175.041 175.900 -0.060 0.000 0.994 1075 Y CA -1.149 56.920 58.100 -0.051 0.000 1.031 1075 Y CB 2.109 40.606 38.460 0.063 0.000 1.246 1075 Y HN -0.074 nan 8.280 nan 0.000 0.449 1076 T N 2.659 117.300 114.554 0.145 0.000 3.109 1076 T HA 0.329 4.682 4.350 0.005 0.000 0.311 1076 T C -1.443 173.308 174.700 0.085 0.000 1.011 1076 T CA -0.939 61.225 62.100 0.106 0.000 1.026 1076 T CB 1.026 69.942 68.868 0.081 0.000 1.047 1076 T HN 0.503 nan 8.240 nan 0.000 0.448 1077 N N 2.681 121.416 118.700 0.059 0.000 2.653 1077 N HA 0.134 4.877 4.740 0.005 0.000 0.261 1077 N C 0.656 176.085 175.510 -0.136 0.000 1.216 1077 N CA -0.388 52.644 53.050 -0.030 0.000 0.784 1077 N CB 1.623 40.114 38.487 0.006 0.000 1.327 1077 N HN 0.379 nan 8.380 nan 0.000 0.539 1078 V N 2.377 122.080 119.914 -0.352 0.000 2.469 1078 V HA -0.161 3.961 4.120 0.005 0.000 0.251 1078 V C 1.201 177.137 176.094 -0.263 0.000 1.064 1078 V CA 2.017 63.965 62.300 -0.587 0.000 1.066 1078 V CB -0.040 31.279 31.823 -0.840 0.000 0.667 1078 V HN 0.533 nan 8.190 nan 0.000 0.461 1079 D N -0.056 120.240 120.400 -0.174 0.000 2.178 1079 D HA -0.136 4.507 4.640 0.005 0.000 0.201 1079 D C 2.026 178.276 176.300 -0.083 0.000 0.980 1079 D CA 1.329 55.263 54.000 -0.111 0.000 0.842 1079 D CB -0.106 40.642 40.800 -0.087 0.000 0.948 1079 D HN 0.514 nan 8.370 nan 0.000 0.472 1080 K N 0.225 120.581 120.400 -0.073 0.000 2.374 1080 K HA -0.014 4.309 4.320 0.005 0.000 0.196 1080 K C -0.096 176.487 176.600 -0.029 0.000 1.023 1080 K CA -0.032 56.221 56.287 -0.056 0.000 1.103 1080 K CB 0.672 33.136 32.500 -0.060 0.000 0.848 1080 K HN -0.177 nan 8.250 nan 0.000 0.528 1081 D N 1.071 121.463 120.400 -0.013 0.000 2.716 1081 D HA -0.176 4.467 4.640 0.005 0.000 0.239 1081 D C -1.488 174.864 176.300 0.085 0.000 1.125 1081 D CA 0.499 54.538 54.000 0.065 0.000 0.681 1081 D CB -0.946 39.907 40.800 0.088 0.000 1.070 1081 D HN 0.075 nan 8.370 nan 0.000 0.432 1082 L N 0.204 121.483 121.223 0.094 0.000 2.431 1082 L HA 0.761 5.104 4.340 0.005 0.000 0.266 1082 L C -0.895 176.083 176.870 0.181 0.000 0.978 1082 L CA -0.808 54.105 54.840 0.121 0.000 0.822 1082 L CB 2.116 44.212 42.059 0.061 0.000 1.310 1082 L HN 0.072 nan 8.230 nan 0.000 0.409 1083 V N 0.970 120.985 119.914 0.167 0.000 3.078 1083 V HA 1.099 5.222 4.120 0.005 0.000 0.311 1083 V C -0.478 175.583 176.094 -0.056 0.000 1.138 1083 V CA 0.013 62.318 62.300 0.008 0.000 1.007 1083 V CB 1.602 33.282 31.823 -0.239 0.000 1.045 1083 V HN 1.026 nan 8.190 nan 0.000 0.432 1084 G N 1.779 110.381 108.800 -0.330 0.000 2.719 1084 G HA2 0.654 4.617 3.960 0.005 0.000 0.298 1084 G HA3 0.654 4.617 3.960 0.005 0.000 0.298 1084 G C -1.613 172.918 174.900 -0.614 0.000 1.411 1084 G CA -0.615 44.140 45.100 -0.575 0.000 0.991 1084 G HN 0.769 nan 8.290 nan 0.000 0.509 1085 W N 0.508 121.661 121.300 -0.244 0.000 2.719 1085 W HA 0.446 5.110 4.660 0.005 0.000 0.352 1085 W C 0.275 176.660 176.519 -0.225 0.000 1.085 1085 W CA -0.879 56.347 57.345 -0.199 0.000 1.187 1085 W CB 1.723 31.106 29.460 -0.127 0.000 1.417 1085 W HN 0.561 nan 8.180 nan 0.000 0.557 1086 Q N 1.535 121.367 119.800 0.054 0.000 2.283 1086 Q HA 0.239 4.582 4.340 0.005 0.000 0.301 1086 Q C 0.206 176.216 176.000 0.017 0.000 1.063 1086 Q CA 0.147 55.950 55.803 0.000 0.000 0.952 1086 Q CB 0.733 29.466 28.738 -0.009 0.000 1.166 1086 Q HN 0.453 nan 8.270 nan 0.000 0.381 1087 A N 6.208 129.024 122.820 -0.006 0.000 2.520 1087 A HA 0.274 4.597 4.320 0.005 0.000 0.245 1087 A C -2.153 175.422 177.584 -0.015 0.000 1.072 1087 A CA -1.093 50.943 52.037 -0.002 0.000 0.761 1087 A CB -0.199 18.804 19.000 0.005 0.000 1.004 1087 A HN 0.631 nan 8.150 nan 0.000 0.499 1088 P HA 0.026 nan 4.420 nan 0.000 0.269 1088 P C -0.125 177.154 177.300 -0.035 0.000 1.215 1088 P CA -0.271 62.798 63.100 -0.052 0.000 0.780 1088 P CB 0.414 32.067 31.700 -0.078 0.000 0.898 1089 Q N 1.716 121.495 119.800 -0.035 0.000 2.286 1089 Q HA 0.103 4.446 4.340 0.005 0.000 0.290 1089 Q C 1.261 177.245 176.000 -0.027 0.000 1.049 1089 Q CA 1.775 57.563 55.803 -0.026 0.000 0.923 1089 Q CB -0.237 28.485 28.738 -0.027 0.000 1.183 1089 Q HN 0.856 nan 8.270 nan 0.000 0.383 1090 G N 2.888 111.677 108.800 -0.019 0.000 2.279 1090 G HA2 -0.300 3.663 3.960 0.005 0.000 0.223 1090 G HA3 -0.300 3.663 3.960 0.005 0.000 0.223 1090 G C 0.192 175.082 174.900 -0.016 0.000 1.015 1090 G CA 0.413 45.502 45.100 -0.018 0.000 0.621 1090 G HN 1.030 nan 8.290 nan 0.000 0.506 1091 S N 0.185 115.876 115.700 -0.016 0.000 2.589 1091 S HA 0.718 5.191 4.470 0.005 0.000 0.265 1091 S C 0.243 174.846 174.600 0.004 0.000 1.342 1091 S CA 0.259 58.454 58.200 -0.008 0.000 1.005 1091 S CB 1.643 64.839 63.200 -0.006 0.000 0.909 1091 S HN 0.697 nan 8.310 nan 0.000 0.555 1092 R N 0.064 120.571 120.500 0.012 0.000 2.807 1092 R HA 0.612 4.955 4.340 0.005 0.000 0.276 1092 R C -0.931 175.393 176.300 0.040 0.000 0.979 1092 R CA -0.571 55.543 56.100 0.023 0.000 0.928 1092 R CB 2.294 32.605 30.300 0.018 0.000 1.191 1092 R HN 0.704 nan 8.270 nan 0.000 0.471 1093 S N 1.658 117.389 115.700 0.052 0.000 2.509 1093 S HA 0.448 4.921 4.470 0.005 0.000 0.297 1093 S C -0.105 174.542 174.600 0.078 0.000 1.118 1093 S CA -0.783 57.463 58.200 0.077 0.000 1.074 1093 S CB 0.954 64.208 63.200 0.090 0.000 1.038 1093 S HN 0.302 nan 8.310 nan 0.000 0.498 1094 L N 1.867 123.146 121.223 0.094 0.000 2.464 1094 L HA 0.281 4.624 4.340 0.005 0.000 0.264 1094 L C 0.624 177.553 176.870 0.097 0.000 1.199 1094 L CA -0.155 54.742 54.840 0.095 0.000 0.818 1094 L CB 0.285 42.403 42.059 0.098 0.000 1.102 1094 L HN 0.516 nan 8.230 nan 0.000 0.473 1095 T N 2.005 116.620 114.554 0.100 0.000 2.837 1095 T HA 0.322 4.675 4.350 0.005 0.000 0.285 1095 T C -2.390 172.330 174.700 0.033 0.000 0.984 1095 T CA -1.174 60.959 62.100 0.054 0.000 1.049 1095 T CB 1.447 70.329 68.868 0.023 0.000 0.947 1095 T HN 0.300 nan 8.240 nan 0.000 0.472 1096 P HA 0.142 nan 4.420 nan 0.000 0.268 1096 P C -0.286 176.973 177.300 -0.069 0.000 1.204 1096 P CA -0.531 62.560 63.100 -0.014 0.000 0.768 1096 P CB 0.298 31.986 31.700 -0.020 0.000 0.842 1097 C N 3.705 122.998 119.300 -0.012 0.000 2.514 1097 C HA 0.340 4.803 4.460 0.005 0.000 0.392 1097 C C 1.424 176.399 174.990 -0.026 0.000 1.294 1097 C CA 0.552 59.567 59.018 -0.004 0.000 1.957 1097 C CB -0.988 26.823 27.740 0.117 0.000 2.541 1097 C HN 0.764 nan 8.230 nan 0.000 0.569 1098 T N 1.182 115.704 114.554 -0.052 0.000 3.288 1098 T HA 0.117 4.470 4.350 0.005 0.000 0.293 1098 T C 0.898 175.607 174.700 0.015 0.000 1.008 1098 T CA -0.085 62.003 62.100 -0.020 0.000 0.929 1098 T CB -0.741 68.101 68.868 -0.044 0.000 1.152 1098 T HN 0.750 nan 8.240 nan 0.000 0.517 1099 C N 1.113 120.449 119.300 0.059 0.000 2.448 1099 C HA 0.462 4.925 4.460 0.005 0.000 0.280 1099 C C 2.326 177.349 174.990 0.054 0.000 1.398 1099 C CA 0.311 59.376 59.018 0.078 0.000 1.774 1099 C CB -1.342 26.478 27.740 0.133 0.000 1.888 1099 C HN 0.931 nan 8.230 nan 0.000 0.519 1100 G N 1.725 110.553 108.800 0.047 0.000 2.273 1100 G HA2 -0.230 3.733 3.960 0.005 0.000 0.280 1100 G HA3 -0.230 3.733 3.960 0.005 0.000 0.280 1100 G C 0.029 174.952 174.900 0.038 0.000 1.047 1100 G CA 0.444 45.567 45.100 0.038 0.000 0.869 1100 G HN 0.592 nan 8.290 nan 0.000 0.502 1101 S N -0.219 115.506 115.700 0.043 0.000 2.565 1101 S HA 0.495 4.968 4.470 0.005 0.000 0.276 1101 S C 1.599 176.211 174.600 0.019 0.000 1.326 1101 S CA 0.126 58.346 58.200 0.033 0.000 1.045 1101 S CB 1.678 64.902 63.200 0.041 0.000 0.918 1101 S HN 1.156 nan 8.310 nan 0.000 0.505 1102 S N 0.434 116.139 115.700 0.009 0.000 2.458 1102 S HA 0.027 4.500 4.470 0.005 0.000 0.223 1102 S C -0.071 174.505 174.600 -0.040 0.000 1.019 1102 S CA 0.107 58.305 58.200 -0.004 0.000 0.937 1102 S CB -0.213 62.986 63.200 -0.002 0.000 0.788 1102 S HN 0.625 nan 8.310 nan 0.000 0.511 1103 D N 1.921 122.290 120.400 -0.051 0.000 2.313 1103 D HA 0.581 5.224 4.640 0.005 0.000 0.239 1103 D C -0.448 175.735 176.300 -0.196 0.000 1.142 1103 D CA -0.036 53.881 54.000 -0.138 0.000 0.847 1103 D CB 1.214 41.965 40.800 -0.081 0.000 1.082 1103 D HN 0.319 nan 8.370 nan 0.000 0.480 1104 L N 1.698 122.710 121.223 -0.350 0.000 2.279 1104 L HA 0.554 4.897 4.340 0.005 0.000 0.262 1104 L C -0.980 175.504 176.870 -0.644 0.000 1.019 1104 L CA -1.138 53.511 54.840 -0.317 0.000 0.823 1104 L CB 1.413 43.336 42.059 -0.226 0.000 1.358 1104 L HN 0.251 nan 8.230 nan 0.000 0.432 1105 Y N 1.092 121.342 120.300 -0.084 0.000 2.331 1105 Y HA 0.457 5.010 4.550 0.004 0.000 0.326 1105 Y C -0.530 175.318 175.900 -0.086 0.000 1.020 1105 Y CA -0.397 57.662 58.100 -0.069 0.000 1.136 1105 Y CB 2.008 40.437 38.460 -0.052 0.000 1.157 1105 Y HN 0.311 nan 8.280 nan 0.000 0.444 1106 L N 4.506 125.734 121.223 0.008 0.000 2.275 1106 L HA 0.727 5.070 4.340 0.005 0.000 0.288 1106 L C -1.168 175.692 176.870 -0.017 0.000 1.046 1106 L CA -0.769 54.033 54.840 -0.064 0.000 0.805 1106 L CB 0.664 42.611 42.059 -0.188 0.000 1.193 1106 L HN 0.451 nan 8.230 nan 0.000 0.426 1107 V N 4.157 124.064 119.914 -0.012 0.000 2.370 1107 V HA 0.332 4.455 4.120 0.005 0.000 0.279 1107 V C 0.634 176.717 176.094 -0.018 0.000 1.029 1107 V CA -0.373 61.929 62.300 0.004 0.000 0.870 1107 V CB 1.333 33.165 31.823 0.014 0.000 0.984 1107 V HN 0.916 nan 8.190 nan 0.000 0.451 1108 T N 2.283 116.819 114.554 -0.030 0.000 2.824 1108 T HA 0.310 4.663 4.350 0.005 0.000 0.277 1108 T C 1.224 175.869 174.700 -0.092 0.000 0.975 1108 T CA -0.442 61.616 62.100 -0.070 0.000 0.966 1108 T CB 0.840 69.630 68.868 -0.130 0.000 1.054 1108 T HN 0.738 nan 8.240 nan 0.000 0.533 1109 R N -0.182 120.210 120.500 -0.180 0.000 2.293 1109 R HA -0.055 4.288 4.340 0.005 0.000 0.219 1109 R C 0.981 177.052 176.300 -0.380 0.000 1.091 1109 R CA 1.121 57.056 56.100 -0.274 0.000 1.004 1109 R CB -0.573 29.529 30.300 -0.330 0.000 0.865 1109 R HN 0.708 nan 8.270 nan 0.000 0.469 1110 H N 0.235 119.270 119.070 -0.059 0.000 2.517 1110 H HA 0.344 4.900 4.556 0.000 0.000 0.282 1110 H C 0.803 176.125 175.328 -0.011 0.000 1.023 1110 H CA 0.287 56.311 56.048 -0.040 0.000 1.169 1110 H CB 0.967 30.688 29.762 -0.069 0.000 1.454 1110 H HN 0.398 nan 8.280 nan 0.000 0.556 1111 A N 1.066 123.912 122.820 0.043 0.000 2.905 1111 A HA -0.196 4.127 4.320 0.005 0.000 0.260 1111 A C -0.108 177.519 177.584 0.072 0.000 1.398 1111 A CA 0.756 52.819 52.037 0.044 0.000 0.840 1111 A CB -1.878 17.155 19.000 0.054 0.000 1.059 1111 A HN 0.413 nan 8.150 nan 0.000 0.647 1112 D N -0.302 120.148 120.400 0.083 0.000 2.382 1112 D HA 0.381 5.024 4.640 0.005 0.000 0.245 1112 D C 0.120 176.475 176.300 0.092 0.000 1.120 1112 D CA 0.304 54.372 54.000 0.113 0.000 0.890 1112 D CB 1.357 42.266 40.800 0.181 0.000 1.201 1112 D HN 0.229 nan 8.370 nan 0.000 0.433 1113 V N 3.795 123.769 119.914 0.101 0.000 2.313 1113 V HA 0.272 4.395 4.120 0.005 0.000 0.278 1113 V C 0.364 176.547 176.094 0.148 0.000 1.017 1113 V CA -0.767 61.597 62.300 0.107 0.000 0.823 1113 V CB 1.006 32.873 31.823 0.073 0.000 1.010 1113 V HN 0.388 nan 8.190 nan 0.000 0.443 1114 I N 4.812 125.461 120.570 0.131 0.000 2.378 1114 I HA 0.701 4.874 4.170 0.005 0.000 0.291 1114 I C -2.620 173.515 176.117 0.030 0.000 0.992 1114 I CA -2.607 58.748 61.300 0.092 0.000 1.154 1114 I CB 2.503 40.555 38.000 0.087 0.000 1.315 1114 I HN 0.332 nan 8.210 nan 0.000 0.448 1115 P HA 0.237 nan 4.420 nan 0.000 0.271 1115 P C -0.879 176.303 177.300 -0.197 0.000 1.216 1115 P CA -0.152 62.813 63.100 -0.224 0.000 0.776 1115 P CB 1.410 33.014 31.700 -0.161 0.000 0.881 1116 V N 4.417 124.165 119.914 -0.276 0.000 2.841 1116 V HA 0.434 4.557 4.120 0.005 0.000 0.310 1116 V C -0.026 175.969 176.094 -0.165 0.000 1.090 1116 V CA -0.782 61.419 62.300 -0.164 0.000 0.930 1116 V CB 2.551 34.294 31.823 -0.134 0.000 1.014 1116 V HN 0.413 nan 8.190 nan 0.000 0.425 1117 R N 2.773 123.223 120.500 -0.083 0.000 2.295 1117 R HA 0.475 4.818 4.340 0.005 0.000 0.324 1117 R C -0.168 176.132 176.300 0.001 0.000 0.968 1117 R CA -0.747 55.320 56.100 -0.055 0.000 0.837 1117 R CB 1.668 31.945 30.300 -0.038 0.000 1.133 1117 R HN 0.665 nan 8.270 nan 0.000 0.450 1118 R N 2.445 122.954 120.500 0.015 0.000 2.537 1118 R HA 0.000 4.343 4.340 0.005 0.000 0.280 1118 R C 1.011 177.353 176.300 0.069 0.000 1.058 1118 R CA 0.415 56.567 56.100 0.087 0.000 1.057 1118 R CB 0.553 30.911 30.300 0.096 0.000 0.973 1118 R HN 0.685 nan 8.270 nan 0.000 0.438 1119 R N 2.334 122.884 120.500 0.084 0.000 2.549 1119 R HA 0.303 4.646 4.340 0.005 0.000 0.361 1119 R C -0.096 176.221 176.300 0.028 0.000 0.969 1119 R CA 0.018 56.144 56.100 0.044 0.000 1.158 1119 R CB 1.021 31.339 30.300 0.031 0.000 1.456 1119 R HN 0.691 nan 8.270 nan 0.000 0.540 1120 G N 0.232 109.055 108.800 0.038 0.000 2.340 1120 G HA2 0.039 4.002 3.960 0.005 0.000 0.299 1120 G HA3 0.039 4.002 3.960 0.005 0.000 0.299 1120 G C -1.004 173.886 174.900 -0.016 0.000 1.291 1120 G CA -0.358 44.740 45.100 -0.003 0.000 0.841 1120 G HN -0.099 nan 8.290 nan 0.000 0.500 1121 D N -0.015 120.346 120.400 -0.065 0.000 2.133 1121 D HA -0.084 4.558 4.640 0.005 0.000 0.195 1121 D C 2.283 178.418 176.300 -0.275 0.000 0.997 1121 D CA 2.404 56.349 54.000 -0.091 0.000 0.840 1121 D CB 0.028 40.768 40.800 -0.099 0.000 0.947 1121 D HN 0.550 nan 8.370 nan 0.000 0.452 1122 S N -1.687 113.729 115.700 -0.474 0.000 3.009 1122 S HA 0.316 4.789 4.470 0.005 0.000 0.254 1122 S C 0.393 174.397 174.600 -0.993 0.000 1.004 1122 S CA -0.702 56.904 58.200 -0.991 0.000 1.119 1122 S CB 1.310 64.194 63.200 -0.526 0.000 1.075 1122 S HN -0.108 nan 8.310 nan 0.000 0.618 1123 R N 0.682 120.881 120.500 -0.501 0.000 2.725 1123 R HA 0.792 5.135 4.340 0.005 0.000 0.277 1123 R C -0.476 175.935 176.300 0.185 0.000 0.987 1123 R CA -0.228 55.809 56.100 -0.104 0.000 0.901 1123 R CB 1.861 32.124 30.300 -0.062 0.000 1.207 1123 R HN 0.344 nan 8.270 nan 0.000 0.463 1124 G N 0.104 109.057 108.800 0.255 0.000 2.659 1124 G HA2 0.418 4.381 3.960 0.005 0.000 0.296 1124 G HA3 0.418 4.381 3.960 0.005 0.000 0.296 1124 G C -1.101 173.863 174.900 0.108 0.000 1.369 1124 G CA -0.330 44.888 45.100 0.196 0.000 0.937 1124 G HN 0.351 nan 8.290 nan 0.000 0.485 1125 S N 0.228 115.961 115.700 0.055 0.000 2.537 1125 S HA 0.416 4.889 4.470 0.005 0.000 0.275 1125 S C 0.434 175.036 174.600 0.004 0.000 1.272 1125 S CA -0.484 57.732 58.200 0.028 0.000 1.050 1125 S CB 0.949 64.156 63.200 0.011 0.000 0.961 1125 S HN 0.427 nan 8.310 nan 0.000 0.496 1126 L N 3.685 124.910 121.223 0.003 0.000 2.416 1126 L HA 0.201 4.544 4.340 0.005 0.000 0.272 1126 L C 1.394 178.246 176.870 -0.029 0.000 1.161 1126 L CA -0.331 54.496 54.840 -0.020 0.000 0.845 1126 L CB 0.268 42.318 42.059 -0.015 0.000 1.119 1126 L HN 0.688 nan 8.230 nan 0.000 0.464 1127 L N 1.163 122.359 121.223 -0.045 0.000 2.156 1127 L HA -0.030 4.313 4.340 0.005 0.000 0.208 1127 L C 0.588 177.437 176.870 -0.035 0.000 1.095 1127 L CA 0.976 55.792 54.840 -0.040 0.000 0.770 1127 L CB -0.161 41.869 42.059 -0.048 0.000 0.914 1127 L HN 0.574 nan 8.230 nan 0.000 0.439 1128 S N -0.700 114.974 115.700 -0.043 0.000 2.519 1128 S HA 0.429 4.901 4.470 0.005 0.000 0.309 1128 S C -2.313 172.251 174.600 -0.061 0.000 1.100 1128 S CA -1.069 57.100 58.200 -0.051 0.000 1.059 1128 S CB 1.881 65.043 63.200 -0.063 0.000 1.008 1128 S HN -0.110 nan 8.310 nan 0.000 0.478 1129 P HA 0.170 nan 4.420 nan 0.000 0.264 1129 P C -0.469 176.781 177.300 -0.082 0.000 1.183 1129 P CA -0.030 63.043 63.100 -0.046 0.000 0.763 1129 P CB 0.447 32.128 31.700 -0.032 0.000 0.807 1130 R N 3.252 123.708 120.500 -0.073 0.000 2.795 1130 R HA 0.505 4.848 4.340 0.005 0.000 0.275 1130 R C -2.728 173.562 176.300 -0.016 0.000 0.981 1130 R CA -2.338 53.692 56.100 -0.116 0.000 0.917 1130 R CB 1.171 31.363 30.300 -0.180 0.000 1.202 1130 R HN 0.233 nan 8.270 nan 0.000 0.469 1131 P HA 0.118 nan 4.420 nan 0.000 0.269 1131 P C 1.155 178.528 177.300 0.122 0.000 1.209 1131 P CA -0.169 62.968 63.100 0.062 0.000 0.776 1131 P CB 0.333 32.076 31.700 0.071 0.000 0.876 1132 I N 0.285 120.922 120.570 0.112 0.000 2.454 1132 I HA -0.238 3.935 4.170 0.005 0.000 0.254 1132 I C 1.701 177.919 176.117 0.168 0.000 1.156 1132 I CA 1.860 63.246 61.300 0.142 0.000 1.433 1132 I CB -1.097 36.968 38.000 0.109 0.000 1.082 1132 I HN 0.241 nan 8.210 nan 0.000 0.432 1133 S N 0.834 116.624 115.700 0.150 0.000 2.400 1133 S HA -0.302 4.171 4.470 0.005 0.000 0.232 1133 S C 2.095 176.816 174.600 0.202 0.000 1.025 1133 S CA 1.191 59.482 58.200 0.152 0.000 0.993 1133 S CB -1.249 62.024 63.200 0.122 0.000 0.808 1133 S HN 0.703 nan 8.310 nan 0.000 0.478 1134 Y N 2.002 122.359 120.300 0.094 0.000 2.274 1134 Y HA 0.087 4.640 4.550 0.005 0.000 0.290 1134 Y C 1.821 177.805 175.900 0.141 0.000 1.145 1134 Y CA 1.344 59.506 58.100 0.104 0.000 1.203 1134 Y CB -0.173 38.328 38.460 0.068 0.000 0.984 1134 Y HN 0.249 nan 8.280 nan 0.000 0.533 1135 L N 0.050 121.417 121.223 0.239 0.000 2.554 1135 L HA 0.043 4.386 4.340 0.005 0.000 0.225 1135 L C 0.976 178.006 176.870 0.267 0.000 1.104 1135 L CA 0.015 54.992 54.840 0.229 0.000 0.866 1135 L CB -0.199 42.063 42.059 0.340 0.000 1.047 1135 L HN -0.112 nan 8.230 nan 0.000 0.468 1136 K N 1.310 121.830 120.400 0.200 0.000 2.484 1136 K HA 0.089 4.411 4.320 0.005 0.000 0.280 1136 K C 0.994 177.684 176.600 0.150 0.000 1.013 1136 K CA 1.023 57.412 56.287 0.170 0.000 1.029 1136 K CB 0.329 32.910 32.500 0.134 0.000 0.902 1136 K HN 0.230 nan 8.250 nan 0.000 0.481 1137 G N 2.558 111.460 108.800 0.169 0.000 2.176 1137 G HA2 -0.235 3.728 3.960 0.005 0.000 0.253 1137 G HA3 -0.235 3.728 3.960 0.005 0.000 0.253 1137 G C 0.530 175.523 174.900 0.156 0.000 0.979 1137 G CA 0.424 45.618 45.100 0.156 0.000 0.641 1137 G HN 0.595 nan 8.290 nan 0.000 0.530 1138 S N -0.035 115.801 115.700 0.228 0.000 2.539 1138 S HA 0.606 5.079 4.470 0.005 0.000 0.221 1138 S C 1.358 176.226 174.600 0.448 0.000 0.987 1138 S CA 0.713 59.079 58.200 0.277 0.000 0.929 1138 S CB 0.484 63.821 63.200 0.228 0.000 0.832 1138 S HN 1.527 nan 8.310 nan 0.000 0.492 1139 A N 0.830 123.837 122.820 0.313 0.000 2.531 1139 A HA 0.482 4.805 4.320 0.005 0.000 0.236 1139 A C 1.511 179.211 177.584 0.193 0.000 1.062 1139 A CA 0.677 52.777 52.037 0.105 0.000 0.760 1139 A CB -0.563 18.415 19.000 -0.037 0.000 0.995 1139 A HN 0.962 nan 8.150 nan 0.000 0.501 1140 G N 1.082 109.983 108.800 0.168 0.000 2.213 1140 G HA2 0.010 3.973 3.960 0.005 0.000 0.236 1140 G HA3 0.010 3.973 3.960 0.005 0.000 0.236 1140 G C 0.901 175.941 174.900 0.233 0.000 0.991 1140 G CA 0.465 45.696 45.100 0.217 0.000 0.629 1140 G HN 1.932 nan 8.290 nan 0.000 0.517 1141 G N 0.427 109.380 108.800 0.256 0.000 2.547 1141 G HA2 0.688 4.650 3.960 0.005 0.000 0.291 1141 G HA3 0.688 4.650 3.960 0.005 0.000 0.291 1141 G C -2.303 172.710 174.900 0.188 0.000 1.211 1141 G CA -0.573 44.646 45.100 0.199 0.000 0.950 1141 G HN 0.296 nan 8.290 nan 0.000 0.504 1142 P HA 0.311 nan 4.420 nan 0.000 0.286 1142 P C -0.792 176.526 177.300 0.030 0.000 1.261 1142 P CA -0.553 62.594 63.100 0.078 0.000 0.821 1142 P CB 1.879 33.616 31.700 0.060 0.000 1.013 1143 L N 3.821 125.022 121.223 -0.036 0.000 2.264 1143 L HA 0.444 4.787 4.340 0.005 0.000 0.289 1143 L C 0.430 177.246 176.870 -0.089 0.000 1.044 1143 L CA -0.386 54.371 54.840 -0.137 0.000 0.807 1143 L CB 0.528 42.343 42.059 -0.406 0.000 1.192 1143 L HN 0.355 nan 8.230 nan 0.000 0.425 1144 L N 3.036 124.251 121.223 -0.014 0.000 2.319 1144 L HA 0.589 4.932 4.340 0.005 0.000 0.267 1144 L C 0.415 177.337 176.870 0.087 0.000 1.011 1144 L CA -0.783 54.079 54.840 0.036 0.000 0.818 1144 L CB 2.177 44.264 42.059 0.047 0.000 1.316 1144 L HN 0.678 nan 8.230 nan 0.000 0.432 1145 C N -0.503 118.839 119.300 0.071 0.000 2.345 1145 C HA 0.483 4.946 4.460 0.005 0.000 0.369 1145 C C -1.276 173.783 174.990 0.115 0.000 1.273 1145 C CA -1.274 57.802 59.018 0.097 0.000 2.310 1145 C CB 0.978 28.763 27.740 0.074 0.000 2.219 1145 C HN 0.658 nan 8.230 nan 0.000 0.587 1146 P HA 0.013 nan 4.420 nan 0.000 0.219 1146 P C 1.258 178.486 177.300 -0.120 0.000 1.146 1146 P CA 2.439 65.581 63.100 0.070 0.000 0.808 1146 P CB -0.126 31.644 31.700 0.116 0.000 0.779 1147 A N -1.124 121.579 122.820 -0.194 0.000 2.251 1147 A HA 0.449 4.772 4.320 0.005 0.000 0.209 1147 A C 1.582 178.917 177.584 -0.416 0.000 1.187 1147 A CA 0.729 52.566 52.037 -0.334 0.000 0.823 1147 A CB -1.119 17.611 19.000 -0.451 0.000 0.846 1147 A HN 0.237 nan 8.150 nan 0.000 0.486 1148 G N -0.909 107.707 108.800 -0.306 0.000 2.131 1148 G HA2 -0.222 3.741 3.960 0.005 0.000 0.223 1148 G HA3 -0.222 3.741 3.960 0.005 0.000 0.223 1148 G C -0.090 174.747 174.900 -0.105 0.000 0.990 1148 G CA 0.261 45.253 45.100 -0.179 0.000 0.671 1148 G HN 0.812 nan 8.290 nan 0.000 0.521 1149 H N 0.138 119.214 119.070 0.011 0.000 2.547 1149 H HA 0.618 5.177 4.556 0.005 0.000 0.362 1149 H C 0.812 176.144 175.328 0.008 0.000 1.181 1149 H CA -0.241 55.814 56.048 0.012 0.000 1.376 1149 H CB 1.233 31.002 29.762 0.012 0.000 1.488 1149 H HN 0.492 nan 8.280 nan 0.000 0.583 1150 A N 1.977 124.885 122.820 0.147 0.000 2.354 1150 A HA 0.232 4.555 4.320 0.005 0.000 0.281 1150 A C 0.789 178.393 177.584 0.034 0.000 1.174 1150 A CA -0.512 51.565 52.037 0.067 0.000 0.828 1150 A CB 0.103 19.138 19.000 0.060 0.000 1.099 1150 A HN 0.614 nan 8.150 nan 0.000 0.516 1151 V N 2.595 122.498 119.914 -0.020 0.000 2.949 1151 V HA 0.384 4.507 4.120 0.005 0.000 0.245 1151 V C 1.330 177.385 176.094 -0.065 0.000 1.086 1151 V CA 1.429 63.695 62.300 -0.057 0.000 1.097 1151 V CB -0.332 31.410 31.823 -0.134 0.000 0.762 1151 V HN 1.198 nan 8.190 nan 0.000 0.470 1152 G N -0.629 108.111 108.800 -0.101 0.000 2.430 1152 G HA2 0.476 4.439 3.960 0.005 0.000 0.300 1152 G HA3 0.476 4.439 3.960 0.005 0.000 0.300 1152 G C -1.974 172.948 174.900 0.037 0.000 1.330 1152 G CA -0.600 44.513 45.100 0.021 0.000 0.813 1152 G HN -0.151 nan 8.290 nan 0.000 0.487 1153 I N 1.066 121.715 120.570 0.132 0.000 2.362 1153 I HA 0.350 4.523 4.170 0.005 0.000 0.289 1153 I C -0.385 175.895 176.117 0.272 0.000 0.994 1153 I CA -0.751 60.645 61.300 0.160 0.000 1.158 1153 I CB 1.237 39.297 38.000 0.100 0.000 1.315 1153 I HN 0.461 nan 8.210 nan 0.000 0.451 1154 F N 7.764 127.793 119.950 0.132 0.000 2.578 1154 F HA 0.163 4.692 4.527 0.004 0.000 0.376 1154 F C 1.324 177.223 175.800 0.166 0.000 1.085 1154 F CA 0.049 58.148 58.000 0.166 0.000 1.260 1154 F CB 0.449 39.522 39.000 0.121 0.000 1.095 1154 F HN 0.622 nan 8.300 nan 0.000 0.573 1155 R N 3.633 123.865 120.500 -0.445 0.000 2.470 1155 R HA 0.728 5.071 4.340 0.005 0.000 0.210 1155 R C -0.704 175.263 176.300 -0.554 0.000 0.873 1155 R CA 0.278 56.142 56.100 -0.394 0.000 1.015 1155 R CB 0.298 30.555 30.300 -0.071 0.000 1.348 1155 R HN 0.573 nan 8.270 nan 0.000 0.650 1156 A N 0.904 123.365 122.820 -0.599 0.000 2.604 1156 A HA 0.782 5.105 4.320 0.005 0.000 0.295 1156 A C -1.632 175.968 177.584 0.027 0.000 1.067 1156 A CA -0.493 51.373 52.037 -0.284 0.000 0.683 1156 A CB 1.618 20.523 19.000 -0.159 0.000 1.281 1156 A HN 0.340 nan 8.150 nan 0.000 0.407 1157 A N 0.391 123.286 122.820 0.124 0.000 2.312 1157 A HA 0.665 4.988 4.320 0.005 0.000 0.326 1157 A C -0.493 177.158 177.584 0.111 0.000 1.172 1157 A CA -0.446 51.726 52.037 0.225 0.000 0.821 1157 A CB 0.823 19.973 19.000 0.250 0.000 1.166 1157 A HN 1.421 nan 8.150 nan 0.000 0.493 1158 V N 2.555 122.533 119.914 0.107 0.000 2.353 1158 V HA 0.403 4.526 4.120 0.005 0.000 0.264 1158 V C 0.621 176.748 176.094 0.055 0.000 1.049 1158 V CA -0.036 62.300 62.300 0.061 0.000 0.896 1158 V CB 0.639 32.493 31.823 0.053 0.000 1.025 1158 V HN 0.866 nan 8.190 nan 0.000 0.475 1159 S N 4.165 119.890 115.700 0.041 0.000 2.454 1159 S HA 0.633 5.106 4.470 0.005 0.000 0.306 1159 S C -0.181 174.434 174.600 0.025 0.000 1.100 1159 S CA -0.383 57.840 58.200 0.038 0.000 1.087 1159 S CB 1.321 64.544 63.200 0.038 0.000 1.019 1159 S HN 0.717 nan 8.310 nan 0.000 0.480 1160 T N 5.254 119.822 114.554 0.023 0.000 2.815 1160 T HA 0.469 4.822 4.350 0.005 0.000 0.289 1160 T C -0.193 174.516 174.700 0.016 0.000 1.000 1160 T CA -0.649 61.461 62.100 0.015 0.000 0.958 1160 T CB 0.774 69.649 68.868 0.012 0.000 0.944 1160 T HN 0.813 nan 8.240 nan 0.000 0.442 1161 R N 2.058 122.566 120.500 0.014 0.000 3.516 1161 R HA -0.240 4.103 4.340 0.005 0.000 0.271 1161 R C 1.172 177.483 176.300 0.019 0.000 1.098 1161 R CA 0.698 56.806 56.100 0.014 0.000 0.732 1161 R CB -2.122 28.185 30.300 0.011 0.000 1.152 1161 R HN 1.247 nan 8.270 nan 0.000 0.455 1162 G N -1.617 107.197 108.800 0.024 0.000 2.179 1162 G HA2 -0.320 3.643 3.960 0.005 0.000 0.260 1162 G HA3 -0.320 3.643 3.960 0.005 0.000 0.260 1162 G C 0.120 175.042 174.900 0.038 0.000 0.977 1162 G CA 0.098 45.218 45.100 0.033 0.000 0.641 1162 G HN 0.282 nan 8.290 nan 0.000 0.533 1163 V N 1.056 120.988 119.914 0.031 0.000 2.370 1163 V HA 0.762 4.885 4.120 0.005 0.000 0.283 1163 V C 0.705 176.821 176.094 0.036 0.000 1.023 1163 V CA -0.408 61.908 62.300 0.028 0.000 0.857 1163 V CB 1.488 33.319 31.823 0.014 0.000 0.985 1163 V HN 1.069 nan 8.190 nan 0.000 0.443 1164 A N 4.733 127.581 122.820 0.048 0.000 2.354 1164 A HA 0.583 4.906 4.320 0.005 0.000 0.281 1164 A C 0.775 178.382 177.584 0.038 0.000 1.174 1164 A CA -0.449 51.625 52.037 0.061 0.000 0.828 1164 A CB 0.365 19.424 19.000 0.097 0.000 1.099 1164 A HN 0.980 nan 8.150 nan 0.000 0.516 1165 K N 1.322 121.744 120.400 0.038 0.000 2.380 1165 K HA 0.624 4.947 4.320 0.005 0.000 0.198 1165 K C 0.217 176.837 176.600 0.034 0.000 1.070 1165 K CA 0.768 57.070 56.287 0.024 0.000 1.040 1165 K CB 0.245 32.755 32.500 0.017 0.000 0.903 1165 K HN 0.871 nan 8.250 nan 0.000 0.549 1166 A N 0.162 123.017 122.820 0.058 0.000 2.602 1166 A HA 0.718 5.041 4.320 0.005 0.000 0.290 1166 A C -1.407 176.256 177.584 0.132 0.000 1.114 1166 A CA -0.361 51.723 52.037 0.078 0.000 0.683 1166 A CB 1.260 20.297 19.000 0.063 0.000 1.281 1166 A HN 0.337 nan 8.150 nan 0.000 0.416 1167 V N -1.445 118.578 119.914 0.181 0.000 2.876 1167 V HA 0.807 4.930 4.120 0.005 0.000 0.312 1167 V C -0.971 175.301 176.094 0.296 0.000 1.085 1167 V CA -0.648 61.839 62.300 0.312 0.000 0.945 1167 V CB 1.723 33.767 31.823 0.368 0.000 1.017 1167 V HN 0.946 nan 8.190 nan 0.000 0.428 1168 D N 2.247 122.810 120.400 0.272 0.000 2.217 1168 D HA 0.723 5.366 4.640 0.005 0.000 0.243 1168 D C -0.727 175.695 176.300 0.204 0.000 1.054 1168 D CA -0.335 53.724 54.000 0.098 0.000 0.838 1168 D CB 1.421 42.219 40.800 -0.002 0.000 1.162 1168 D HN 0.679 nan 8.370 nan 0.000 0.472 1169 F N 1.504 121.504 119.950 0.083 0.000 2.629 1169 F HA 0.611 5.141 4.527 0.006 0.000 0.316 1169 F C -1.189 174.620 175.800 0.015 0.000 1.081 1169 F CA -1.371 56.677 58.000 0.079 0.000 0.954 1169 F CB 0.793 39.874 39.000 0.134 0.000 1.337 1169 F HN 0.091 nan 8.300 nan 0.000 0.474 1170 I N 3.995 124.699 120.570 0.223 0.000 2.297 1170 I HA 0.308 4.481 4.170 0.005 0.000 0.291 1170 I C -2.227 173.994 176.117 0.172 0.000 1.033 1170 I CA -2.024 59.317 61.300 0.067 0.000 1.253 1170 I CB 1.066 39.064 38.000 -0.003 0.000 1.396 1170 I HN 0.335 nan 8.210 nan 0.000 0.476 1171 P HA 0.012 nan 4.420 nan 0.000 0.274 1171 P C 1.136 178.443 177.300 0.012 0.000 1.231 1171 P CA -0.269 62.947 63.100 0.194 0.000 0.790 1171 P CB 1.220 32.996 31.700 0.127 0.000 0.951 1172 V N 0.276 120.188 119.914 -0.004 0.000 2.568 1172 V HA -0.258 3.865 4.120 0.005 0.000 0.253 1172 V C 2.225 178.250 176.094 -0.116 0.000 1.072 1172 V CA 2.117 64.357 62.300 -0.099 0.000 1.084 1172 V CB -1.688 30.098 31.823 -0.061 0.000 0.676 1172 V HN 0.675 nan 8.190 nan 0.000 0.469 1173 E N 1.298 121.459 120.200 -0.066 0.000 2.130 1173 E HA -0.246 4.107 4.350 0.005 0.000 0.196 1173 E C 2.120 178.654 176.600 -0.110 0.000 0.998 1173 E CA 1.887 58.244 56.400 -0.072 0.000 0.806 1173 E CB -0.247 29.428 29.700 -0.042 0.000 0.738 1173 E HN 0.692 nan 8.360 nan 0.000 0.459 1174 S N 0.113 115.732 115.700 -0.134 0.000 2.428 1174 S HA -0.054 4.419 4.470 0.005 0.000 0.230 1174 S C 1.669 176.114 174.600 -0.259 0.000 1.014 1174 S CA 0.449 58.552 58.200 -0.163 0.000 0.957 1174 S CB -0.037 63.075 63.200 -0.147 0.000 0.784 1174 S HN 0.183 nan 8.310 nan 0.000 0.499 1175 L N 1.811 122.805 121.223 -0.382 0.000 2.109 1175 L HA 0.033 4.376 4.340 0.005 0.000 0.207 1175 L C 2.258 178.923 176.870 -0.341 0.000 1.086 1175 L CA 1.464 55.915 54.840 -0.647 0.000 0.760 1175 L CB -0.820 40.661 42.059 -0.963 0.000 0.910 1175 L HN 0.271 nan 8.230 nan 0.000 0.437 1176 E N -0.749 119.328 120.200 -0.204 0.000 2.051 1176 E HA -0.214 4.139 4.350 0.005 0.000 0.192 1176 E C 2.063 178.603 176.600 -0.099 0.000 0.991 1176 E CA 1.873 58.206 56.400 -0.112 0.000 0.799 1176 E CB -0.231 29.424 29.700 -0.075 0.000 0.748 1176 E HN 0.616 nan 8.360 nan 0.000 0.449 1177 T N -1.709 112.784 114.554 -0.102 0.000 3.023 1177 T HA -0.036 4.317 4.350 0.005 0.000 0.266 1177 T C 2.006 176.665 174.700 -0.068 0.000 1.093 1177 T CA 1.219 63.277 62.100 -0.070 0.000 1.129 1177 T CB -0.238 68.594 68.868 -0.061 0.000 0.899 1177 T HN -0.068 nan 8.240 nan 0.000 0.491 1178 T N 1.932 116.423 114.554 -0.106 0.000 2.821 1178 T HA 0.216 4.569 4.350 0.005 0.000 0.267 1178 T C 1.043 175.682 174.700 -0.103 0.000 1.046 1178 T CA 0.800 62.855 62.100 -0.075 0.000 1.139 1178 T CB -0.342 68.482 68.868 -0.074 0.000 0.871 1178 T HN 0.429 nan 8.240 nan 0.000 0.454 1179 M N 0.000 119.465 119.600 -0.225 0.000 2.572 1179 M HA 0.000 4.483 4.480 0.005 0.000 0.227 1179 M CA 0.000 55.141 55.300 -0.265 0.000 0.988 1179 M CB 0.000 32.431 32.600 -0.281 0.000 1.302 1179 M HN 0.000 nan 8.290 nan 0.000 0.411