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 3m5m_1_B DATA FIRST_RESID 983 DATA SEQUENCE MASMKKKGSV VIVGRINLSG DTAYAQQTRG EEGCQETSQT GRDKNQVEGE DATA SEQUENCE VQIVSTATQT FLATSINGVL WTVYHGAGTR TIASPKGPVT QMYTNVDKDL DATA SEQUENCE VGWQAPQGSR SLTPCTCGSS DLYLVTRHAD VIPVRRRGDS RGSLLSPRPI DATA SEQUENCE SYLKGSAGGP LLCPAGHAVG IFRAAVSTRG VAKAVDFIPV ESLETTM 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 983 M HA 0.000 nan 4.480 nan 0.000 0.227 983 M C 0.000 176.304 176.300 0.006 0.000 1.140 983 M CA 0.000 55.304 55.300 0.006 0.000 0.988 983 M CB 0.000 32.603 32.600 0.006 0.000 1.302 984 A N 1.030 123.853 122.820 0.005 0.000 1.972 984 A HA -0.036 4.288 4.320 0.006 0.000 0.219 984 A C 1.906 179.493 177.584 0.005 0.000 1.169 984 A CA 2.413 54.453 52.037 0.005 0.000 0.635 984 A CB -0.642 18.360 19.000 0.004 0.000 0.810 984 A HN 0.608 nan 8.150 nan 0.000 0.446 985 S N -1.519 114.184 115.700 0.005 0.000 2.597 985 S HA 0.375 4.848 4.470 0.006 0.000 0.224 985 S C 0.545 175.149 174.600 0.007 0.000 0.955 985 S CA -0.366 57.837 58.200 0.006 0.000 0.933 985 S CB -0.316 62.887 63.200 0.006 0.000 0.788 985 S HN 0.411 nan 8.310 nan 0.000 0.488 986 M N 2.746 122.350 119.600 0.007 0.000 2.217 986 M HA 0.306 4.790 4.480 0.006 0.000 0.352 986 M C 0.519 176.825 176.300 0.009 0.000 1.376 986 M CA 0.199 55.504 55.300 0.009 0.000 1.107 986 M CB 0.772 33.377 32.600 0.009 0.000 1.723 986 M HN 0.476 nan 8.290 nan 0.000 0.461 987 K N 2.839 123.245 120.400 0.010 0.000 2.132 987 K HA 0.822 5.145 4.320 0.006 0.000 0.241 987 K C -0.202 176.405 176.600 0.012 0.000 1.000 987 K CA -0.469 55.824 56.287 0.010 0.000 0.911 987 K CB 0.568 33.074 32.500 0.010 0.000 1.093 987 K HN 0.719 nan 8.250 nan 0.000 0.460 988 K N 1.802 122.209 120.400 0.011 0.000 2.156 988 K HA 0.543 4.867 4.320 0.006 0.000 0.250 988 K C -0.152 176.457 176.600 0.015 0.000 0.955 988 K CA -0.792 55.504 56.287 0.014 0.000 0.855 988 K CB 0.640 33.148 32.500 0.012 0.000 1.101 988 K HN 0.561 nan 8.250 nan 0.000 0.434 989 K N 1.010 121.422 120.400 0.020 0.000 2.382 989 K HA 0.209 4.533 4.320 0.006 0.000 0.275 989 K C 0.839 177.451 176.600 0.020 0.000 1.009 989 K CA 0.336 56.637 56.287 0.023 0.000 0.970 989 K CB 0.975 33.493 32.500 0.029 0.000 0.934 989 K HN 0.894 nan 8.250 nan 0.000 0.479 990 G N 1.227 110.037 108.800 0.018 0.000 2.651 990 G HA2 0.088 4.052 3.960 0.006 0.000 0.260 990 G HA3 0.088 4.052 3.960 0.006 0.000 0.260 990 G C -0.313 174.594 174.900 0.012 0.000 1.216 990 G CA -0.456 44.649 45.100 0.009 0.000 0.913 990 G HN 0.484 nan 8.290 nan 0.000 0.535 991 S N -1.386 114.307 115.700 -0.011 0.000 2.601 991 S HA 0.307 4.781 4.470 0.006 0.000 0.271 991 S C 0.504 175.077 174.600 -0.045 0.000 1.305 991 S CA -0.632 57.550 58.200 -0.031 0.000 1.022 991 S CB 1.563 64.716 63.200 -0.078 0.000 0.940 991 S HN 0.459 nan 8.310 nan 0.000 0.525 992 V N 2.871 122.750 119.914 -0.058 0.000 2.763 992 V HA 0.127 4.251 4.120 0.006 0.000 0.306 992 V C 0.031 175.999 176.094 -0.209 0.000 1.059 992 V CA 0.094 62.329 62.300 -0.108 0.000 1.138 992 V CB 0.613 32.366 31.823 -0.117 0.000 0.940 992 V HN 0.610 nan 8.190 nan 0.000 0.489 993 V N 5.898 125.700 119.914 -0.187 0.000 2.540 993 V HA 0.433 4.557 4.120 0.006 0.000 0.302 993 V C -0.038 175.933 176.094 -0.205 0.000 1.035 993 V CA -0.643 61.546 62.300 -0.184 0.000 0.873 993 V CB 1.953 33.703 31.823 -0.122 0.000 0.992 993 V HN 0.650 nan 8.190 nan 0.000 0.428 994 I N 4.975 125.424 120.570 -0.202 0.000 2.505 994 I HA 0.073 4.246 4.170 0.006 0.000 0.287 994 I C 1.023 177.062 176.117 -0.131 0.000 1.104 994 I CA 0.257 61.452 61.300 -0.176 0.000 1.387 994 I CB 1.145 39.050 38.000 -0.159 0.000 1.404 994 I HN 0.646 nan 8.210 nan 0.000 0.528 995 V N 2.835 122.674 119.914 -0.124 0.000 3.528 995 V HA 0.662 4.786 4.120 0.006 0.000 0.294 995 V C 0.605 176.656 176.094 -0.071 0.000 1.404 995 V CA 0.497 62.744 62.300 -0.089 0.000 1.065 995 V CB -0.190 31.584 31.823 -0.083 0.000 0.904 995 V HN 0.868 nan 8.190 nan 0.000 0.435 996 G N 0.790 109.542 108.800 -0.079 0.000 2.341 996 G HA2 0.629 4.593 3.960 0.006 0.000 0.299 996 G HA3 0.629 4.593 3.960 0.006 0.000 0.299 996 G C -1.350 173.507 174.900 -0.072 0.000 1.274 996 G CA -0.543 44.520 45.100 -0.062 0.000 0.853 996 G HN 0.768 nan 8.290 nan 0.000 0.493 997 R N -1.521 118.938 120.500 -0.069 0.000 2.710 997 R HA 0.699 5.042 4.340 0.006 0.000 0.270 997 R C -1.504 174.732 176.300 -0.107 0.000 1.021 997 R CA -1.025 55.024 56.100 -0.084 0.000 0.889 997 R CB 1.364 31.613 30.300 -0.086 0.000 1.243 997 R HN 0.388 nan 8.270 nan 0.000 0.464 998 I N 2.311 122.814 120.570 -0.112 0.000 2.307 998 I HA 0.221 4.394 4.170 0.006 0.000 0.289 998 I C -0.282 175.708 176.117 -0.212 0.000 1.021 998 I CA -0.749 60.465 61.300 -0.142 0.000 1.224 998 I CB 0.822 38.770 38.000 -0.087 0.000 1.376 998 I HN 0.645 nan 8.210 nan 0.000 0.470 999 N N 7.068 125.527 118.700 -0.402 0.000 2.430 999 N HA 0.229 4.973 4.740 0.006 0.000 0.265 999 N C 0.087 175.378 175.510 -0.367 0.000 1.100 999 N CA -0.008 52.731 53.050 -0.518 0.000 0.961 999 N CB 1.276 39.065 38.487 -1.164 0.000 1.075 999 N HN 0.547 nan 8.380 nan 0.000 0.478 1000 L N 2.227 123.330 121.223 -0.200 0.000 3.122 1000 L HA 0.116 4.459 4.340 0.006 0.000 0.274 1000 L C 1.375 178.203 176.870 -0.071 0.000 1.222 1000 L CA -0.042 54.731 54.840 -0.113 0.000 1.028 1000 L CB 0.344 42.355 42.059 -0.079 0.000 1.386 1000 L HN 0.471 nan 8.230 nan 0.000 0.578 1001 S N -1.556 114.103 115.700 -0.068 0.000 2.575 1001 S HA 0.253 4.726 4.470 0.006 0.000 0.215 1001 S C 0.930 175.534 174.600 0.007 0.000 0.966 1001 S CA 0.135 58.319 58.200 -0.025 0.000 0.911 1001 S CB 0.478 63.665 63.200 -0.022 0.000 0.780 1001 S HN 0.308 nan 8.310 nan 0.000 0.514 1002 G N 0.893 109.712 108.800 0.030 0.000 3.135 1002 G HA2 0.497 4.461 3.960 0.006 0.000 0.159 1002 G HA3 0.497 4.461 3.960 0.006 0.000 0.159 1002 G C 0.323 175.234 174.900 0.019 0.000 1.244 1002 G CA 0.035 45.161 45.100 0.044 0.000 0.965 1002 G HN 0.222 nan 8.290 nan 0.000 0.599 1003 D N -1.208 119.206 120.400 0.022 0.000 2.340 1003 D HA 0.423 5.066 4.640 0.006 0.000 0.220 1003 D C 0.701 177.010 176.300 0.015 0.000 1.039 1003 D CA 0.978 54.980 54.000 0.003 0.000 0.866 1003 D CB 0.018 40.817 40.800 -0.002 0.000 0.913 1003 D HN 0.351 nan 8.370 nan 0.000 0.523 1004 T N -0.131 114.457 114.554 0.056 0.000 2.881 1004 T HA 0.646 4.999 4.350 0.006 0.000 0.290 1004 T C -0.376 174.410 174.700 0.143 0.000 1.000 1004 T CA -0.260 61.894 62.100 0.089 0.000 0.978 1004 T CB 1.674 70.602 68.868 0.100 0.000 0.997 1004 T HN 0.487 nan 8.240 nan 0.000 0.443 1005 A N 3.310 126.184 122.820 0.089 0.000 2.328 1005 A HA 0.762 5.085 4.320 0.006 0.000 0.284 1005 A C -0.822 176.853 177.584 0.152 0.000 1.160 1005 A CA -0.480 51.585 52.037 0.047 0.000 0.818 1005 A CB -0.147 18.854 19.000 0.002 0.000 1.087 1005 A HN 0.931 nan 8.150 nan 0.000 0.504 1006 Y N -0.753 119.540 120.300 -0.012 0.000 2.519 1006 Y HA 0.700 5.253 4.550 0.005 0.000 0.336 1006 Y C -0.200 175.695 175.900 -0.009 0.000 1.089 1006 Y CA -1.019 57.076 58.100 -0.008 0.000 1.025 1006 Y CB 0.866 39.321 38.460 -0.009 0.000 1.318 1006 Y HN 0.839 nan 8.280 nan 0.000 0.452 1007 A N 3.340 126.230 122.820 0.116 0.000 2.363 1007 A HA 0.621 4.945 4.320 0.006 0.000 0.270 1007 A C -0.719 176.933 177.584 0.113 0.000 1.121 1007 A CA -0.617 51.444 52.037 0.041 0.000 0.800 1007 A CB 0.500 19.521 19.000 0.036 0.000 1.052 1007 A HN 0.807 nan 8.150 nan 0.000 0.493 1008 Q N 1.002 120.829 119.800 0.044 0.000 2.337 1008 Q HA 0.407 4.750 4.340 0.006 0.000 0.270 1008 Q C -0.844 175.168 176.000 0.020 0.000 1.043 1008 Q CA -0.443 55.404 55.803 0.072 0.000 0.794 1008 Q CB 2.381 31.163 28.738 0.073 0.000 1.281 1008 Q HN 0.826 nan 8.270 nan 0.000 0.446 1009 Q N 0.993 120.807 119.800 0.023 0.000 2.257 1009 Q HA 0.247 4.591 4.340 0.006 0.000 0.255 1009 Q C 0.114 176.112 176.000 -0.004 0.000 0.920 1009 Q CA 0.001 55.804 55.803 0.001 0.000 0.927 1009 Q CB 0.979 29.719 28.738 0.004 0.000 1.229 1009 Q HN 0.862 nan 8.270 nan 0.000 0.433 1010 T N 0.623 115.166 114.554 -0.019 0.000 2.985 1010 T HA 0.360 4.713 4.350 0.006 0.000 0.254 1010 T C 0.354 175.038 174.700 -0.027 0.000 1.021 1010 T CA -0.217 61.870 62.100 -0.022 0.000 0.957 1010 T CB 0.441 69.290 68.868 -0.032 0.000 1.047 1010 T HN 0.487 nan 8.240 nan 0.000 0.511 1011 R N 0.387 120.869 120.500 -0.030 0.000 2.548 1011 R HA 0.597 4.941 4.340 0.006 0.000 0.280 1011 R C 0.023 176.309 176.300 -0.024 0.000 1.061 1011 R CA -0.814 55.268 56.100 -0.030 0.000 0.915 1011 R CB 2.058 32.333 30.300 -0.042 0.000 1.210 1011 R HN 0.293 nan 8.270 nan 0.000 0.442 1012 G N 0.480 109.270 108.800 -0.017 0.000 2.621 1012 G HA2 0.300 4.263 3.960 0.006 0.000 0.271 1012 G HA3 0.300 4.263 3.960 0.006 0.000 0.271 1012 G C 0.996 175.889 174.900 -0.012 0.000 1.236 1012 G CA 0.318 45.411 45.100 -0.011 0.000 0.958 1012 G HN 0.690 nan 8.290 nan 0.000 0.512 1013 E N -1.132 119.065 120.200 -0.006 0.000 2.085 1013 E HA -0.108 4.245 4.350 0.006 0.000 0.194 1013 E C 2.475 179.071 176.600 -0.007 0.000 0.994 1013 E CA 2.564 58.961 56.400 -0.004 0.000 0.801 1013 E CB -1.347 28.355 29.700 0.003 0.000 0.743 1013 E HN 0.865 nan 8.360 nan 0.000 0.453 1014 E N 0.277 120.473 120.200 -0.006 0.000 2.051 1014 E HA 0.065 4.419 4.350 0.006 0.000 0.192 1014 E C 2.686 179.278 176.600 -0.013 0.000 0.991 1014 E CA 1.471 57.867 56.400 -0.007 0.000 0.799 1014 E CB -1.433 28.263 29.700 -0.006 0.000 0.748 1014 E HN 0.665 nan 8.360 nan 0.000 0.449 1015 G N -0.217 108.573 108.800 -0.016 0.000 2.422 1015 G HA2 -0.276 3.687 3.960 0.006 0.000 0.218 1015 G HA3 -0.276 3.687 3.960 0.006 0.000 0.218 1015 G C 2.069 176.952 174.900 -0.029 0.000 1.146 1015 G CA 1.418 46.504 45.100 -0.022 0.000 0.769 1015 G HN 0.670 nan 8.290 nan 0.000 0.547 1016 C N 0.184 119.466 119.300 -0.029 0.000 2.413 1016 C HA 0.000 4.464 4.460 0.006 0.000 0.277 1016 C C 3.480 178.451 174.990 -0.031 0.000 1.228 1016 C CA 2.908 61.904 59.018 -0.037 0.000 1.731 1016 C CB -1.020 26.699 27.740 -0.035 0.000 2.042 1016 C HN 0.610 nan 8.230 nan 0.000 0.468 1017 Q N 0.136 119.924 119.800 -0.020 0.000 2.096 1017 Q HA -0.261 4.083 4.340 0.006 0.000 0.204 1017 Q C 1.775 177.765 176.000 -0.018 0.000 0.982 1017 Q CA 2.232 58.026 55.803 -0.014 0.000 0.850 1017 Q CB -0.908 27.826 28.738 -0.007 0.000 0.901 1017 Q HN 0.891 nan 8.270 nan 0.000 0.422 1018 E N -0.192 119.997 120.200 -0.019 0.000 2.051 1018 E HA -0.117 4.237 4.350 0.006 0.000 0.192 1018 E C 2.275 178.859 176.600 -0.027 0.000 0.991 1018 E CA 1.612 58.000 56.400 -0.020 0.000 0.799 1018 E CB -0.091 29.598 29.700 -0.019 0.000 0.748 1018 E HN 0.653 nan 8.360 nan 0.000 0.449 1019 T N 0.190 114.723 114.554 -0.035 0.000 2.867 1019 T HA -0.126 4.227 4.350 0.006 0.000 0.268 1019 T C 1.985 176.655 174.700 -0.050 0.000 1.057 1019 T CA 1.143 63.215 62.100 -0.047 0.000 1.136 1019 T CB -0.151 68.682 68.868 -0.058 0.000 0.874 1019 T HN 0.044 nan 8.240 nan 0.000 0.466 1020 S N 0.652 116.326 115.700 -0.044 0.000 2.402 1020 S HA -0.119 4.354 4.470 0.006 0.000 0.229 1020 S C 2.092 176.675 174.600 -0.027 0.000 1.021 1020 S CA 1.133 59.310 58.200 -0.039 0.000 0.974 1020 S CB -0.180 63.005 63.200 -0.026 0.000 0.800 1020 S HN 0.545 nan 8.310 nan 0.000 0.484 1021 Q N -0.161 119.626 119.800 -0.022 0.000 2.062 1021 Q HA -0.033 4.310 4.340 0.006 0.000 0.196 1021 Q C 2.509 178.498 176.000 -0.019 0.000 0.967 1021 Q CA 1.736 57.530 55.803 -0.016 0.000 0.832 1021 Q CB -0.324 28.407 28.738 -0.012 0.000 0.899 1021 Q HN 0.786 nan 8.270 nan 0.000 0.442 1022 T N -3.264 111.275 114.554 -0.024 0.000 2.978 1022 T HA 0.112 4.466 4.350 0.006 0.000 0.262 1022 T C 1.594 176.274 174.700 -0.033 0.000 1.063 1022 T CA 0.771 62.856 62.100 -0.026 0.000 1.140 1022 T CB -0.039 68.812 68.868 -0.027 0.000 0.886 1022 T HN 0.463 nan 8.240 nan 0.000 0.470 1023 G N 1.362 110.135 108.800 -0.044 0.000 2.168 1023 G HA2 -0.250 3.714 3.960 0.006 0.000 0.263 1023 G HA3 -0.250 3.714 3.960 0.006 0.000 0.263 1023 G C 0.213 175.073 174.900 -0.067 0.000 0.977 1023 G CA 0.105 45.169 45.100 -0.060 0.000 0.659 1023 G HN 0.704 nan 8.290 nan 0.000 0.533 1024 R N 0.856 121.322 120.500 -0.056 0.000 2.239 1024 R HA 0.423 4.767 4.340 0.006 0.000 0.332 1024 R C -1.445 174.819 176.300 -0.059 0.000 0.988 1024 R CA -0.643 55.424 56.100 -0.055 0.000 0.859 1024 R CB 0.766 31.042 30.300 -0.041 0.000 1.148 1024 R HN 0.215 nan 8.270 nan 0.000 0.482 1025 D N 3.361 123.718 120.400 -0.072 0.000 2.427 1025 D HA 0.212 4.856 4.640 0.006 0.000 0.226 1025 D C 0.692 176.955 176.300 -0.062 0.000 1.076 1025 D CA -0.087 53.870 54.000 -0.072 0.000 0.849 1025 D CB 1.413 42.155 40.800 -0.096 0.000 1.052 1025 D HN 0.539 nan 8.370 nan 0.000 0.515 1026 K N 3.042 123.413 120.400 -0.049 0.000 2.432 1026 K HA 0.016 4.340 4.320 0.006 0.000 0.196 1026 K C 0.859 177.434 176.600 -0.040 0.000 1.038 1026 K CA 0.231 56.493 56.287 -0.041 0.000 0.986 1026 K CB -1.106 31.375 32.500 -0.033 0.000 0.782 1026 K HN 0.645 nan 8.250 nan 0.000 0.485 1027 N N 0.941 119.614 118.700 -0.046 0.000 2.454 1027 N HA 0.273 5.017 4.740 0.006 0.000 0.254 1027 N C 0.243 175.726 175.510 -0.044 0.000 1.228 1027 N CA 0.271 53.295 53.050 -0.043 0.000 0.900 1027 N CB 0.577 39.035 38.487 -0.047 0.000 1.089 1027 N HN 0.600 nan 8.380 nan 0.000 0.449 1028 Q N 1.597 121.375 119.800 -0.036 0.000 2.314 1028 Q HA 0.292 4.636 4.340 0.006 0.000 0.257 1028 Q C -0.112 175.866 176.000 -0.037 0.000 0.975 1028 Q CA -0.545 55.238 55.803 -0.034 0.000 0.933 1028 Q CB 0.399 29.122 28.738 -0.025 0.000 1.195 1028 Q HN 0.476 nan 8.270 nan 0.000 0.426 1029 V N 2.048 121.936 119.914 -0.044 0.000 2.686 1029 V HA 0.663 4.786 4.120 0.006 0.000 0.295 1029 V C 0.648 176.721 176.094 -0.035 0.000 1.055 1029 V CA 0.488 62.760 62.300 -0.047 0.000 1.050 1029 V CB 1.042 32.830 31.823 -0.059 0.000 0.984 1029 V HN 1.084 nan 8.190 nan 0.000 0.482 1030 E N 2.217 122.396 120.200 -0.035 0.000 2.340 1030 E HA 0.716 5.069 4.350 0.006 0.000 0.273 1030 E C 0.090 176.670 176.600 -0.033 0.000 0.891 1030 E CA -0.154 56.228 56.400 -0.029 0.000 0.757 1030 E CB 1.532 31.217 29.700 -0.025 0.000 1.231 1030 E HN 2.019 nan 8.360 nan 0.000 0.439 1031 G N 0.561 109.346 108.800 -0.026 0.000 2.728 1031 G HA2 -0.080 3.884 3.960 0.006 0.000 0.294 1031 G HA3 -0.080 3.884 3.960 0.006 0.000 0.294 1031 G C 0.378 175.270 174.900 -0.013 0.000 1.342 1031 G CA 0.432 45.515 45.100 -0.028 0.000 0.866 1031 G HN 0.827 nan 8.290 nan 0.000 0.534 1032 E N -1.461 118.734 120.200 -0.008 0.000 2.201 1032 E HA 0.324 4.678 4.350 0.006 0.000 0.193 1032 E C 0.991 177.608 176.600 0.027 0.000 0.957 1032 E CA 0.881 57.293 56.400 0.020 0.000 0.858 1032 E CB 0.553 30.270 29.700 0.029 0.000 0.816 1032 E HN 0.531 nan 8.360 nan 0.000 0.475 1033 V N 2.847 122.763 119.914 0.002 0.000 2.357 1033 V HA 0.262 4.385 4.120 0.006 0.000 0.284 1033 V C -0.501 175.580 176.094 -0.021 0.000 1.018 1033 V CA -0.804 61.500 62.300 0.008 0.000 0.841 1033 V CB 1.253 33.076 31.823 0.000 0.000 0.991 1033 V HN 0.072 nan 8.190 nan 0.000 0.437 1034 Q N 4.037 123.827 119.800 -0.016 0.000 2.235 1034 Q HA 0.603 4.946 4.340 0.006 0.000 0.256 1034 Q C -0.532 175.423 176.000 -0.075 0.000 0.951 1034 Q CA -0.542 55.228 55.803 -0.054 0.000 0.890 1034 Q CB 2.807 31.506 28.738 -0.065 0.000 1.279 1034 Q HN 0.648 nan 8.270 nan 0.000 0.444 1035 I N 2.179 122.687 120.570 -0.102 0.000 2.342 1035 I HA 0.319 4.493 4.170 0.006 0.000 0.291 1035 I C 0.267 176.263 176.117 -0.202 0.000 1.010 1035 I CA -0.910 60.309 61.300 -0.135 0.000 1.308 1035 I CB 1.030 38.965 38.000 -0.108 0.000 1.400 1035 I HN 0.265 nan 8.210 nan 0.000 0.488 1036 V N 2.028 121.740 119.914 -0.337 0.000 2.864 1036 V HA 0.768 4.891 4.120 0.006 0.000 0.314 1036 V C -0.292 175.482 176.094 -0.534 0.000 1.073 1036 V CA -0.340 61.688 62.300 -0.454 0.000 0.956 1036 V CB 1.987 33.469 31.823 -0.569 0.000 1.023 1036 V HN 0.678 nan 8.190 nan 0.000 0.435 1037 S N 1.238 116.730 115.700 -0.347 0.000 2.540 1037 S HA 0.806 5.279 4.470 0.006 0.000 0.275 1037 S C -0.081 174.487 174.600 -0.055 0.000 1.123 1037 S CA -0.172 57.927 58.200 -0.169 0.000 0.907 1037 S CB 2.135 65.284 63.200 -0.086 0.000 1.081 1037 S HN 1.346 nan 8.310 nan 0.000 0.476 1038 T N -0.577 114.031 114.554 0.089 0.000 2.876 1038 T HA 0.734 5.087 4.350 0.006 0.000 0.277 1038 T C 1.483 176.223 174.700 0.067 0.000 0.997 1038 T CA -0.164 61.996 62.100 0.100 0.000 0.966 1038 T CB 0.514 69.485 68.868 0.172 0.000 1.312 1038 T HN 0.537 nan 8.240 nan 0.000 0.598 1039 A N 0.363 123.216 122.820 0.055 0.000 1.978 1039 A HA 0.020 4.343 4.320 0.006 0.000 0.220 1039 A C 2.256 179.870 177.584 0.051 0.000 1.170 1039 A CA 2.279 54.340 52.037 0.041 0.000 0.636 1039 A CB -1.436 17.584 19.000 0.034 0.000 0.810 1039 A HN 1.144 nan 8.150 nan 0.000 0.448 1040 T N -5.567 109.030 114.554 0.071 0.000 2.975 1040 T HA 0.287 4.641 4.350 0.006 0.000 0.261 1040 T C 0.296 175.055 174.700 0.099 0.000 0.984 1040 T CA -0.290 61.853 62.100 0.072 0.000 0.911 1040 T CB 0.311 69.214 68.868 0.059 0.000 1.127 1040 T HN 0.228 nan 8.240 nan 0.000 0.514 1041 Q N 1.145 121.034 119.800 0.148 0.000 2.397 1041 Q HA 0.587 4.931 4.340 0.006 0.000 0.275 1041 Q C -1.355 174.818 176.000 0.290 0.000 1.090 1041 Q CA -0.344 55.588 55.803 0.215 0.000 0.809 1041 Q CB 2.356 31.224 28.738 0.216 0.000 1.362 1041 Q HN 0.190 nan 8.270 nan 0.000 0.431 1042 T N 2.725 117.442 114.554 0.272 0.000 2.841 1042 T HA 0.810 5.163 4.350 0.006 0.000 0.283 1042 T C -0.635 174.248 174.700 0.304 0.000 1.000 1042 T CA -0.365 61.841 62.100 0.177 0.000 0.977 1042 T CB 0.452 69.353 68.868 0.055 0.000 0.979 1042 T HN 0.479 nan 8.240 nan 0.000 0.446 1043 F N 0.523 120.486 119.950 0.022 0.000 3.215 1043 F HA 0.806 5.336 4.527 0.005 0.000 0.326 1043 F C -2.114 173.707 175.800 0.035 0.000 1.189 1043 F CA -1.648 56.374 58.000 0.036 0.000 0.905 1043 F CB 0.729 39.751 39.000 0.037 0.000 1.485 1043 F HN 0.335 nan 8.300 nan 0.000 0.508 1044 L N 1.070 122.409 121.223 0.194 0.000 2.303 1044 L HA 0.942 5.286 4.340 0.006 0.000 0.266 1044 L C -0.645 176.311 176.870 0.144 0.000 1.011 1044 L CA -1.248 53.641 54.840 0.083 0.000 0.818 1044 L CB 1.855 43.991 42.059 0.129 0.000 1.326 1044 L HN 0.987 nan 8.230 nan 0.000 0.435 1045 A N 0.337 123.215 122.820 0.098 0.000 2.486 1045 A HA 0.825 5.148 4.320 0.006 0.000 0.300 1045 A C -0.968 176.712 177.584 0.159 0.000 1.048 1045 A CA -0.413 51.734 52.037 0.184 0.000 0.696 1045 A CB 1.941 21.060 19.000 0.197 0.000 1.278 1045 A HN 0.570 nan 8.150 nan 0.000 0.405 1046 T N 1.602 116.291 114.554 0.225 0.000 2.879 1046 T HA 0.490 4.844 4.350 0.006 0.000 0.290 1046 T C -0.250 174.606 174.700 0.261 0.000 0.993 1046 T CA -0.275 61.947 62.100 0.204 0.000 0.975 1046 T CB 1.438 70.428 68.868 0.204 0.000 0.981 1046 T HN 0.539 nan 8.240 nan 0.000 0.439 1047 S N 3.195 119.003 115.700 0.180 0.000 2.465 1047 S HA 0.573 5.047 4.470 0.006 0.000 0.279 1047 S C -0.172 174.565 174.600 0.229 0.000 1.201 1047 S CA -0.539 57.763 58.200 0.171 0.000 1.053 1047 S CB -0.137 63.116 63.200 0.088 0.000 0.953 1047 S HN 0.499 nan 8.310 nan 0.000 0.488 1048 I N 3.018 123.798 120.570 0.350 0.000 2.607 1048 I HA 0.344 4.517 4.170 0.006 0.000 0.290 1048 I C -0.380 175.952 176.117 0.359 0.000 1.129 1048 I CA -0.797 60.701 61.300 0.329 0.000 1.042 1048 I CB 1.793 39.983 38.000 0.316 0.000 1.242 1048 I HN 0.480 nan 8.210 nan 0.000 0.421 1049 N N 4.282 123.110 118.700 0.213 0.000 2.725 1049 N HA -0.192 4.552 4.740 0.006 0.000 0.249 1049 N C 0.875 176.473 175.510 0.146 0.000 1.103 1049 N CA 1.382 54.539 53.050 0.178 0.000 0.707 1049 N CB -1.014 37.604 38.487 0.217 0.000 1.043 1049 N HN 1.244 nan 8.380 nan 0.000 0.553 1050 G N -2.516 106.347 108.800 0.104 0.000 2.148 1050 G HA2 -0.291 3.672 3.960 0.006 0.000 0.254 1050 G HA3 -0.291 3.672 3.960 0.006 0.000 0.254 1050 G C -0.089 174.812 174.900 0.003 0.000 0.981 1050 G CA 0.417 45.549 45.100 0.053 0.000 0.670 1050 G HN 0.526 nan 8.290 nan 0.000 0.528 1051 V N 0.575 120.459 119.914 -0.050 0.000 2.604 1051 V HA 0.675 4.799 4.120 0.006 0.000 0.305 1051 V C 0.077 175.929 176.094 -0.404 0.000 1.043 1051 V CA -0.984 61.125 62.300 -0.320 0.000 0.888 1051 V CB 1.870 33.285 31.823 -0.679 0.000 0.995 1051 V HN 0.383 nan 8.190 nan 0.000 0.429 1052 L N 5.287 126.357 121.223 -0.254 0.000 2.261 1052 L HA 0.501 4.845 4.340 0.006 0.000 0.289 1052 L C -0.918 175.920 176.870 -0.052 0.000 1.059 1052 L CA 0.106 54.923 54.840 -0.038 0.000 0.816 1052 L CB 0.220 42.362 42.059 0.137 0.000 1.191 1052 L HN 0.622 nan 8.230 nan 0.000 0.431 1053 W N 4.478 125.889 121.300 0.186 0.000 2.438 1053 W HA 0.698 5.361 4.660 0.006 0.000 0.324 1053 W C 0.593 177.207 176.519 0.159 0.000 1.119 1053 W CA -0.323 57.097 57.345 0.125 0.000 1.221 1053 W CB 1.729 31.239 29.460 0.083 0.000 1.253 1053 W HN 0.548 nan 8.180 nan 0.000 0.555 1054 T N 0.179 114.950 114.554 0.361 0.000 2.645 1054 T HA 0.503 4.857 4.350 0.006 0.000 0.300 1054 T C -1.169 173.633 174.700 0.171 0.000 1.210 1054 T CA -0.709 61.576 62.100 0.309 0.000 1.034 1054 T CB 0.468 69.613 68.868 0.462 0.000 1.537 1054 T HN 0.350 nan 8.240 nan 0.000 0.492 1055 V N 1.869 121.818 119.914 0.057 0.000 2.509 1055 V HA 0.468 4.592 4.120 0.006 0.000 0.284 1055 V C 1.050 177.044 176.094 -0.165 0.000 1.047 1055 V CA -0.458 61.767 62.300 -0.125 0.000 0.952 1055 V CB 0.626 32.176 31.823 -0.454 0.000 0.988 1055 V HN 0.930 nan 8.190 nan 0.000 0.469 1056 Y N 4.019 124.236 120.300 -0.139 0.000 2.224 1056 Y HA -0.241 4.313 4.550 0.006 0.000 0.289 1056 Y C 2.573 178.398 175.900 -0.124 0.000 1.146 1056 Y CA 2.498 60.540 58.100 -0.097 0.000 1.182 1056 Y CB -0.200 38.239 38.460 -0.036 0.000 0.983 1056 Y HN 0.931 nan 8.280 nan 0.000 0.524 1057 H N -2.362 116.708 119.070 0.001 0.000 2.545 1057 H HA 0.030 4.589 4.556 0.006 0.000 0.282 1057 H C 1.877 177.024 175.328 -0.301 0.000 1.020 1057 H CA 1.045 57.038 56.048 -0.092 0.000 1.243 1057 H CB -0.356 29.372 29.762 -0.058 0.000 1.377 1057 H HN 0.472 nan 8.280 nan 0.000 0.581 1058 G N 0.375 108.702 108.800 -0.788 0.000 2.570 1058 G HA2 0.141 4.104 3.960 0.006 0.000 0.209 1058 G HA3 0.141 4.104 3.960 0.006 0.000 0.209 1058 G C 1.786 176.336 174.900 -0.583 0.000 1.168 1058 G CA 0.491 44.879 45.100 -1.187 0.000 0.831 1058 G HN 0.517 nan 8.290 nan 0.000 0.564 1059 A N -0.019 122.631 122.820 -0.283 0.000 2.081 1059 A HA 0.496 4.820 4.320 0.006 0.000 0.214 1059 A C 1.995 179.480 177.584 -0.166 0.000 1.158 1059 A CA 1.461 53.548 52.037 0.083 0.000 0.724 1059 A CB -0.762 18.430 19.000 0.321 0.000 0.826 1059 A HN 1.595 nan 8.150 nan 0.000 0.463 1060 G N -0.135 108.316 108.800 -0.581 0.000 2.627 1060 G HA2 -0.406 3.557 3.960 0.006 0.000 0.312 1060 G HA3 -0.406 3.557 3.960 0.006 0.000 0.312 1060 G C 0.958 175.524 174.900 -0.556 0.000 1.299 1060 G CA 1.848 46.352 45.100 -0.993 0.000 0.989 1060 G HN 1.333 nan 8.290 nan 0.000 0.547 1061 T N -0.921 113.516 114.554 -0.195 0.000 3.235 1061 T HA 0.427 4.781 4.350 0.006 0.000 0.251 1061 T C 1.024 175.765 174.700 0.067 0.000 1.060 1061 T CA 0.558 62.662 62.100 0.007 0.000 0.949 1061 T CB -0.056 68.861 68.868 0.081 0.000 1.020 1061 T HN 0.690 nan 8.240 nan 0.000 0.564 1062 R N 2.534 123.095 120.500 0.102 0.000 2.643 1062 R HA 0.337 4.681 4.340 0.006 0.000 0.270 1062 R C 0.889 177.400 176.300 0.351 0.000 1.061 1062 R CA -0.029 56.181 56.100 0.184 0.000 1.107 1062 R CB 0.318 30.726 30.300 0.179 0.000 0.999 1062 R HN 0.493 nan 8.270 nan 0.000 0.460 1063 T N -0.403 114.293 114.554 0.236 0.000 2.748 1063 T HA 0.306 4.659 4.350 0.006 0.000 0.304 1063 T C 0.476 175.182 174.700 0.010 0.000 1.041 1063 T CA -0.614 61.620 62.100 0.222 0.000 1.033 1063 T CB 0.758 69.671 68.868 0.075 0.000 0.995 1063 T HN 0.488 nan 8.240 nan 0.000 0.536 1064 I N 0.502 120.851 120.570 -0.367 0.000 2.530 1064 I HA 0.613 4.787 4.170 0.006 0.000 0.297 1064 I C 0.168 176.052 176.117 -0.388 0.000 1.011 1064 I CA -1.301 59.598 61.300 -0.669 0.000 1.107 1064 I CB 1.549 38.633 38.000 -1.527 0.000 1.285 1064 I HN 1.005 nan 8.210 nan 0.000 0.436 1065 A N 4.998 127.638 122.820 -0.300 0.000 2.425 1065 A HA 0.621 4.945 4.320 0.006 0.000 0.249 1065 A C -0.159 177.306 177.584 -0.198 0.000 1.084 1065 A CA 0.293 52.213 52.037 -0.195 0.000 0.781 1065 A CB 0.347 19.257 19.000 -0.151 0.000 1.019 1065 A HN 0.818 nan 8.150 nan 0.000 0.490 1066 S N 0.987 116.602 115.700 -0.142 0.000 2.656 1066 S HA 0.681 5.155 4.470 0.006 0.000 0.273 1066 S C -2.791 171.758 174.600 -0.084 0.000 1.168 1066 S CA -0.935 57.192 58.200 -0.121 0.000 0.817 1066 S CB 1.263 64.390 63.200 -0.122 0.000 1.146 1066 S HN 0.206 nan 8.310 nan 0.000 0.475 1067 P HA 0.142 nan 4.420 nan 0.000 0.230 1067 P C 0.287 177.561 177.300 -0.045 0.000 1.158 1067 P CA 0.874 63.943 63.100 -0.053 0.000 0.769 1067 P CB -0.041 31.632 31.700 -0.046 0.000 0.807 1068 K N -0.655 119.716 120.400 -0.048 0.000 2.437 1068 K HA 0.373 4.696 4.320 0.006 0.000 0.205 1068 K C 0.865 177.440 176.600 -0.041 0.000 1.026 1068 K CA 0.141 56.405 56.287 -0.040 0.000 1.153 1068 K CB 0.197 32.675 32.500 -0.036 0.000 0.863 1068 K HN 0.093 nan 8.250 nan 0.000 0.502 1069 G N 2.731 111.502 108.800 -0.049 0.000 2.725 1069 G HA2 -0.196 3.768 3.960 0.006 0.000 0.220 1069 G HA3 -0.196 3.768 3.960 0.006 0.000 0.220 1069 G C -2.976 171.887 174.900 -0.062 0.000 1.357 1069 G CA -1.176 43.894 45.100 -0.049 0.000 0.866 1069 G HN -0.027 nan 8.290 nan 0.000 0.548 1070 P HA 0.455 nan 4.420 nan 0.000 0.271 1070 P C -0.217 177.058 177.300 -0.043 0.000 1.216 1070 P CA -0.172 62.891 63.100 -0.062 0.000 0.771 1070 P CB 1.320 32.997 31.700 -0.038 0.000 0.864 1071 V N 4.083 123.961 119.914 -0.060 0.000 2.384 1071 V HA 0.231 4.354 4.120 0.006 0.000 0.287 1071 V C 0.607 176.778 176.094 0.128 0.000 1.020 1071 V CA -0.301 61.998 62.300 -0.002 0.000 0.850 1071 V CB 1.457 33.247 31.823 -0.055 0.000 0.987 1071 V HN 0.503 nan 8.190 nan 0.000 0.436 1072 T N 4.658 119.292 114.554 0.133 0.000 2.918 1072 T HA 0.184 4.538 4.350 0.006 0.000 0.302 1072 T C 0.216 175.045 174.700 0.216 0.000 1.045 1072 T CA -0.190 62.009 62.100 0.165 0.000 1.114 1072 T CB 0.490 69.397 68.868 0.066 0.000 0.965 1072 T HN 0.693 nan 8.240 nan 0.000 0.540 1073 Q N 1.956 121.832 119.800 0.126 0.000 2.315 1073 Q HA 0.064 4.407 4.340 0.006 0.000 0.289 1073 Q C 1.194 177.088 176.000 -0.178 0.000 1.044 1073 Q CA 0.051 55.748 55.803 -0.177 0.000 0.920 1073 Q CB 0.487 29.039 28.738 -0.310 0.000 1.214 1073 Q HN 0.656 nan 8.270 nan 0.000 0.392 1074 M N 2.439 121.859 119.600 -0.299 0.000 2.287 1074 M HA -0.002 4.481 4.480 0.006 0.000 0.266 1074 M C -0.764 175.101 176.300 -0.724 0.000 1.079 1074 M CA 1.226 56.212 55.300 -0.523 0.000 1.146 1074 M CB 0.642 32.850 32.600 -0.653 0.000 1.374 1074 M HN 0.549 nan 8.290 nan 0.000 0.435 1075 Y N -0.811 119.408 120.300 -0.134 0.000 2.457 1075 Y HA 0.469 5.022 4.550 0.006 0.000 0.343 1075 Y C -0.854 175.012 175.900 -0.057 0.000 0.994 1075 Y CA -1.246 56.828 58.100 -0.042 0.000 1.031 1075 Y CB 1.976 40.479 38.460 0.071 0.000 1.246 1075 Y HN -0.209 nan 8.280 nan 0.000 0.449 1076 T N 2.914 117.559 114.554 0.152 0.000 3.011 1076 T HA 0.318 4.671 4.350 0.006 0.000 0.303 1076 T C -1.381 173.370 174.700 0.085 0.000 0.997 1076 T CA -0.930 61.235 62.100 0.109 0.000 1.007 1076 T CB 0.852 69.773 68.868 0.087 0.000 1.017 1076 T HN 0.506 nan 8.240 nan 0.000 0.443 1077 N N 2.833 121.569 118.700 0.060 0.000 2.653 1077 N HA 0.127 4.871 4.740 0.006 0.000 0.261 1077 N C 0.652 176.087 175.510 -0.125 0.000 1.216 1077 N CA -0.334 52.699 53.050 -0.028 0.000 0.784 1077 N CB 1.710 40.200 38.487 0.006 0.000 1.327 1077 N HN 0.378 nan 8.380 nan 0.000 0.539 1078 V N 2.325 122.038 119.914 -0.336 0.000 2.490 1078 V HA -0.150 3.974 4.120 0.006 0.000 0.250 1078 V C 1.175 177.124 176.094 -0.241 0.000 1.061 1078 V CA 1.945 63.922 62.300 -0.539 0.000 1.064 1078 V CB 0.004 31.347 31.823 -0.799 0.000 0.670 1078 V HN 0.516 nan 8.190 nan 0.000 0.461 1079 D N -0.195 120.108 120.400 -0.162 0.000 2.183 1079 D HA -0.104 4.539 4.640 0.006 0.000 0.203 1079 D C 2.057 178.311 176.300 -0.077 0.000 0.969 1079 D CA 1.137 55.074 54.000 -0.104 0.000 0.842 1079 D CB -0.092 40.657 40.800 -0.085 0.000 0.957 1079 D HN 0.494 nan 8.370 nan 0.000 0.484 1080 K N 0.343 120.702 120.400 -0.068 0.000 2.404 1080 K HA -0.028 4.296 4.320 0.006 0.000 0.194 1080 K C -0.082 176.503 176.600 -0.024 0.000 1.023 1080 K CA 0.002 56.257 56.287 -0.053 0.000 1.094 1080 K CB 0.538 33.003 32.500 -0.058 0.000 0.841 1080 K HN -0.161 nan 8.250 nan 0.000 0.523 1081 D N 1.105 121.502 120.400 -0.006 0.000 2.699 1081 D HA -0.185 4.459 4.640 0.006 0.000 0.239 1081 D C -1.492 174.861 176.300 0.090 0.000 1.136 1081 D CA 0.514 54.557 54.000 0.072 0.000 0.668 1081 D CB -0.931 39.927 40.800 0.096 0.000 1.060 1081 D HN 0.071 nan 8.370 nan 0.000 0.429 1082 L N 0.259 121.541 121.223 0.097 0.000 2.436 1082 L HA 0.749 5.093 4.340 0.006 0.000 0.268 1082 L C -0.902 176.069 176.870 0.169 0.000 0.974 1082 L CA -0.784 54.127 54.840 0.119 0.000 0.826 1082 L CB 2.103 44.197 42.059 0.058 0.000 1.291 1082 L HN 0.072 nan 8.230 nan 0.000 0.406 1083 V N 1.051 121.056 119.914 0.151 0.000 3.078 1083 V HA 1.111 5.234 4.120 0.006 0.000 0.311 1083 V C -0.445 175.623 176.094 -0.044 0.000 1.138 1083 V CA 0.024 62.327 62.300 0.004 0.000 1.007 1083 V CB 1.621 33.301 31.823 -0.239 0.000 1.045 1083 V HN 1.042 nan 8.190 nan 0.000 0.432 1084 G N 1.201 109.826 108.800 -0.290 0.000 2.733 1084 G HA2 0.636 4.600 3.960 0.006 0.000 0.297 1084 G HA3 0.636 4.600 3.960 0.006 0.000 0.297 1084 G C -1.656 172.915 174.900 -0.548 0.000 1.422 1084 G CA -0.625 44.182 45.100 -0.489 0.000 0.942 1084 G HN 0.780 nan 8.290 nan 0.000 0.510 1085 W N 0.355 121.530 121.300 -0.208 0.000 2.719 1085 W HA 0.461 5.124 4.660 0.005 0.000 0.352 1085 W C 0.284 176.673 176.519 -0.217 0.000 1.085 1085 W CA -0.867 56.371 57.345 -0.179 0.000 1.187 1085 W CB 1.669 31.060 29.460 -0.115 0.000 1.417 1085 W HN 0.546 nan 8.180 nan 0.000 0.557 1086 Q N 1.356 121.190 119.800 0.056 0.000 2.283 1086 Q HA 0.235 4.578 4.340 0.006 0.000 0.301 1086 Q C 0.217 176.223 176.000 0.009 0.000 1.063 1086 Q CA 0.130 55.930 55.803 -0.005 0.000 0.952 1086 Q CB 0.715 29.447 28.738 -0.010 0.000 1.166 1086 Q HN 0.449 nan 8.270 nan 0.000 0.381 1087 A N 6.442 129.252 122.820 -0.017 0.000 2.511 1087 A HA 0.282 4.605 4.320 0.006 0.000 0.242 1087 A C -2.096 175.476 177.584 -0.019 0.000 1.069 1087 A CA -1.163 50.867 52.037 -0.012 0.000 0.763 1087 A CB -0.221 18.776 19.000 -0.005 0.000 1.001 1087 A HN 0.634 nan 8.150 nan 0.000 0.498 1088 P HA 0.336 nan 4.420 nan 0.000 0.266 1088 P C 0.074 177.355 177.300 -0.032 0.000 1.195 1088 P CA 0.345 63.416 63.100 -0.049 0.000 0.768 1088 P CB 0.073 31.732 31.700 -0.069 0.000 0.838 1089 Q N 1.470 121.250 119.800 -0.032 0.000 2.300 1089 Q HA 0.388 4.731 4.340 0.006 0.000 0.280 1089 Q C 1.403 177.389 176.000 -0.023 0.000 1.033 1089 Q CA 0.388 56.178 55.803 -0.023 0.000 0.903 1089 Q CB -0.792 27.933 28.738 -0.023 0.000 1.195 1089 Q HN 0.944 nan 8.270 nan 0.000 0.386 1090 G N 0.522 109.313 108.800 -0.015 0.000 2.232 1090 G HA2 -0.193 3.771 3.960 0.006 0.000 0.226 1090 G HA3 -0.193 3.771 3.960 0.006 0.000 0.226 1090 G C 0.865 175.757 174.900 -0.013 0.000 0.996 1090 G CA 0.768 45.859 45.100 -0.014 0.000 0.626 1090 G HN 2.119 nan 8.290 nan 0.000 0.509 1091 S N -0.383 115.309 115.700 -0.013 0.000 2.608 1091 S HA 0.724 5.197 4.470 0.006 0.000 0.261 1091 S C 0.148 174.750 174.600 0.003 0.000 1.314 1091 S CA 0.237 58.432 58.200 -0.008 0.000 0.992 1091 S CB 1.828 65.022 63.200 -0.009 0.000 0.935 1091 S HN 0.651 nan 8.310 nan 0.000 0.564 1092 R N 0.108 120.614 120.500 0.010 0.000 2.621 1092 R HA 0.545 4.889 4.340 0.006 0.000 0.292 1092 R C -0.994 175.328 176.300 0.037 0.000 0.969 1092 R CA -0.271 55.841 56.100 0.020 0.000 0.887 1092 R CB 2.116 32.425 30.300 0.015 0.000 1.180 1092 R HN 0.754 nan 8.270 nan 0.000 0.450 1093 S N 2.928 118.658 115.700 0.049 0.000 2.578 1093 S HA 0.426 4.900 4.470 0.006 0.000 0.283 1093 S C -0.187 174.458 174.600 0.074 0.000 1.195 1093 S CA -0.705 57.540 58.200 0.074 0.000 1.050 1093 S CB 0.834 64.087 63.200 0.088 0.000 1.012 1093 S HN 0.364 nan 8.310 nan 0.000 0.511 1094 L N 2.183 123.460 121.223 0.090 0.000 2.417 1094 L HA 0.249 4.592 4.340 0.006 0.000 0.268 1094 L C 0.640 177.562 176.870 0.086 0.000 1.158 1094 L CA -0.278 54.617 54.840 0.091 0.000 0.819 1094 L CB 0.298 42.414 42.059 0.095 0.000 1.112 1094 L HN 0.542 nan 8.230 nan 0.000 0.458 1095 T N 2.988 117.592 114.554 0.083 0.000 2.832 1095 T HA 0.238 4.591 4.350 0.006 0.000 0.296 1095 T C -2.339 172.359 174.700 -0.003 0.000 0.968 1095 T CA -1.098 61.010 62.100 0.013 0.000 1.107 1095 T CB 0.908 69.734 68.868 -0.069 0.000 0.916 1095 T HN 0.320 nan 8.240 nan 0.000 0.517 1096 P HA 0.107 nan 4.420 nan 0.000 0.267 1096 P C 0.051 177.309 177.300 -0.069 0.000 1.205 1096 P CA -0.611 62.477 63.100 -0.020 0.000 0.765 1096 P CB 0.203 31.891 31.700 -0.020 0.000 0.828 1097 C N 3.966 123.274 119.300 0.014 0.000 2.648 1097 C HA 0.206 4.670 4.460 0.006 0.000 0.419 1097 C C 1.559 176.552 174.990 0.005 0.000 1.352 1097 C CA 0.912 59.962 59.018 0.052 0.000 1.816 1097 C CB -1.259 26.556 27.740 0.125 0.000 2.598 1097 C HN 0.778 nan 8.230 nan 0.000 0.598 1098 T N 0.927 115.478 114.554 -0.005 0.000 3.170 1098 T HA 0.063 4.417 4.350 0.006 0.000 0.288 1098 T C 0.966 175.687 174.700 0.036 0.000 0.992 1098 T CA 0.420 62.521 62.100 0.003 0.000 0.909 1098 T CB -0.871 67.979 68.868 -0.030 0.000 1.133 1098 T HN 0.989 nan 8.240 nan 0.000 0.530 1099 C N 0.311 119.657 119.300 0.077 0.000 2.673 1099 C HA 0.679 5.143 4.460 0.006 0.000 0.264 1099 C C 2.373 177.397 174.990 0.057 0.000 1.304 1099 C CA 0.047 59.111 59.018 0.077 0.000 1.727 1099 C CB -1.345 26.461 27.740 0.111 0.000 1.932 1099 C HN 0.889 nan 8.230 nan 0.000 0.563 1100 G N 1.177 110.009 108.800 0.053 0.000 2.162 1100 G HA2 -0.253 3.711 3.960 0.006 0.000 0.260 1100 G HA3 -0.253 3.711 3.960 0.006 0.000 0.260 1100 G C 0.251 175.176 174.900 0.042 0.000 0.976 1100 G CA 0.647 45.772 45.100 0.042 0.000 0.655 1100 G HN 1.084 nan 8.290 nan 0.000 0.533 1101 S N 0.134 115.863 115.700 0.048 0.000 2.562 1101 S HA 0.482 4.956 4.470 0.006 0.000 0.281 1101 S C 1.663 176.281 174.600 0.029 0.000 1.333 1101 S CA 0.862 59.086 58.200 0.040 0.000 1.052 1101 S CB 0.799 64.030 63.200 0.050 0.000 0.884 1101 S HN 1.410 nan 8.310 nan 0.000 0.506 1102 S N 2.205 117.916 115.700 0.017 0.000 2.556 1102 S HA 0.212 4.685 4.470 0.006 0.000 0.216 1102 S C -0.394 174.186 174.600 -0.033 0.000 0.970 1102 S CA -0.468 57.736 58.200 0.007 0.000 0.912 1102 S CB -0.052 63.155 63.200 0.013 0.000 0.790 1102 S HN 0.657 nan 8.310 nan 0.000 0.504 1103 D N 2.467 122.841 120.400 -0.044 0.000 2.411 1103 D HA 0.460 5.104 4.640 0.006 0.000 0.225 1103 D C -0.300 175.864 176.300 -0.226 0.000 1.156 1103 D CA -0.000 53.921 54.000 -0.132 0.000 0.874 1103 D CB 0.778 41.548 40.800 -0.051 0.000 1.034 1103 D HN 0.367 nan 8.370 nan 0.000 0.502 1104 L N 1.756 122.763 121.223 -0.360 0.000 2.332 1104 L HA 0.529 4.873 4.340 0.006 0.000 0.269 1104 L C -0.704 175.762 176.870 -0.673 0.000 1.016 1104 L CA -1.111 53.529 54.840 -0.333 0.000 0.809 1104 L CB 1.097 43.020 42.059 -0.226 0.000 1.280 1104 L HN 0.228 nan 8.230 nan 0.000 0.447 1105 Y N 1.281 121.528 120.300 -0.089 0.000 2.331 1105 Y HA 0.392 4.944 4.550 0.003 0.000 0.326 1105 Y C -0.495 175.342 175.900 -0.104 0.000 1.020 1105 Y CA -0.649 57.403 58.100 -0.080 0.000 1.136 1105 Y CB 1.899 40.322 38.460 -0.062 0.000 1.157 1105 Y HN 0.273 nan 8.280 nan 0.000 0.444 1106 L N 4.670 125.878 121.223 -0.026 0.000 2.290 1106 L HA 0.619 4.962 4.340 0.006 0.000 0.284 1106 L C -0.940 175.900 176.870 -0.050 0.000 1.078 1106 L CA -0.368 54.412 54.840 -0.100 0.000 0.815 1106 L CB 0.771 42.688 42.059 -0.236 0.000 1.162 1106 L HN 0.423 nan 8.230 nan 0.000 0.435 1107 V N 4.872 124.763 119.914 -0.038 0.000 2.383 1107 V HA 0.407 4.531 4.120 0.006 0.000 0.275 1107 V C 0.678 176.756 176.094 -0.026 0.000 1.036 1107 V CA -0.158 62.132 62.300 -0.017 0.000 0.889 1107 V CB 1.006 32.826 31.823 -0.005 0.000 0.985 1107 V HN 0.962 nan 8.190 nan 0.000 0.459 1108 T N 2.486 117.029 114.554 -0.017 0.000 2.881 1108 T HA 0.281 4.634 4.350 0.006 0.000 0.278 1108 T C 1.109 175.798 174.700 -0.018 0.000 0.982 1108 T CA -0.602 61.495 62.100 -0.004 0.000 0.989 1108 T CB 1.172 70.062 68.868 0.037 0.000 1.058 1108 T HN 0.540 nan 8.240 nan 0.000 0.529 1109 R N -0.064 120.401 120.500 -0.058 0.000 2.237 1109 R HA -0.087 4.257 4.340 0.006 0.000 0.219 1109 R C 0.663 176.769 176.300 -0.323 0.000 1.080 1109 R CA 1.087 57.081 56.100 -0.178 0.000 0.995 1109 R CB -0.483 29.694 30.300 -0.204 0.000 0.875 1109 R HN 0.760 nan 8.270 nan 0.000 0.462 1110 H N -0.444 118.624 119.070 -0.004 0.000 2.505 1110 H HA 0.244 4.805 4.556 0.007 0.000 0.289 1110 H C 0.745 176.054 175.328 -0.032 0.000 1.052 1110 H CA 0.499 56.528 56.048 -0.032 0.000 1.156 1110 H CB 0.684 30.396 29.762 -0.084 0.000 1.507 1110 H HN 0.260 nan 8.280 nan 0.000 0.548 1111 A N 0.995 123.839 122.820 0.041 0.000 2.860 1111 A HA -0.206 4.118 4.320 0.006 0.000 0.267 1111 A C -0.164 177.438 177.584 0.030 0.000 1.421 1111 A CA 0.801 52.853 52.037 0.025 0.000 0.831 1111 A CB -1.784 17.239 19.000 0.039 0.000 1.041 1111 A HN 0.336 nan 8.150 nan 0.000 0.623 1112 D N -0.743 119.676 120.400 0.032 0.000 2.339 1112 D HA 0.475 5.118 4.640 0.006 0.000 0.245 1112 D C 0.126 176.444 176.300 0.030 0.000 1.115 1112 D CA 0.240 54.257 54.000 0.027 0.000 0.917 1112 D CB 1.358 42.174 40.800 0.027 0.000 1.192 1112 D HN 0.285 nan 8.370 nan 0.000 0.428 1113 V N 3.339 123.280 119.914 0.044 0.000 2.349 1113 V HA 0.320 4.443 4.120 0.006 0.000 0.284 1113 V C 0.136 176.293 176.094 0.104 0.000 1.014 1113 V CA -0.597 61.742 62.300 0.066 0.000 0.826 1113 V CB 0.931 32.783 31.823 0.049 0.000 1.009 1113 V HN 0.339 nan 8.190 nan 0.000 0.431 1114 I N 7.867 128.484 120.570 0.079 0.000 2.330 1114 I HA 0.386 4.560 4.170 0.006 0.000 0.289 1114 I C -2.213 173.907 176.117 0.004 0.000 1.001 1114 I CA -2.086 59.242 61.300 0.047 0.000 1.193 1114 I CB 2.413 40.415 38.000 0.003 0.000 1.345 1114 I HN 0.378 nan 8.210 nan 0.000 0.461 1115 P HA 0.156 nan 4.420 nan 0.000 0.271 1115 P C -0.754 176.427 177.300 -0.197 0.000 1.216 1115 P CA -0.056 62.914 63.100 -0.216 0.000 0.771 1115 P CB 1.436 33.061 31.700 -0.125 0.000 0.864 1116 V N 2.571 122.317 119.914 -0.280 0.000 2.709 1116 V HA 0.651 4.775 4.120 0.006 0.000 0.308 1116 V C 0.609 176.609 176.094 -0.157 0.000 1.062 1116 V CA -0.845 61.359 62.300 -0.159 0.000 0.901 1116 V CB 1.900 33.651 31.823 -0.121 0.000 1.003 1116 V HN 0.634 nan 8.190 nan 0.000 0.425 1117 R N 3.250 123.703 120.500 -0.079 0.000 2.202 1117 R HA 0.550 4.894 4.340 0.006 0.000 0.334 1117 R C 0.137 176.441 176.300 0.006 0.000 1.036 1117 R CA -0.617 55.453 56.100 -0.050 0.000 0.878 1117 R CB 0.294 30.576 30.300 -0.031 0.000 1.067 1117 R HN 0.818 nan 8.270 nan 0.000 0.457 1118 R N 1.563 122.075 120.500 0.021 0.000 2.538 1118 R HA 0.059 4.403 4.340 0.006 0.000 0.282 1118 R C 0.048 176.389 176.300 0.069 0.000 1.009 1118 R CA 0.024 56.181 56.100 0.095 0.000 1.063 1118 R CB 0.547 30.912 30.300 0.109 0.000 0.945 1118 R HN 0.704 nan 8.270 nan 0.000 0.414 1119 R N 2.169 122.716 120.500 0.078 0.000 2.394 1119 R HA 0.261 4.604 4.340 0.006 0.000 0.220 1119 R C 0.436 176.745 176.300 0.015 0.000 0.887 1119 R CA 0.547 56.668 56.100 0.035 0.000 1.034 1119 R CB 1.476 31.791 30.300 0.026 0.000 1.179 1119 R HN 0.817 nan 8.270 nan 0.000 0.561 1120 G N -0.364 108.442 108.800 0.010 0.000 2.570 1120 G HA2 0.032 3.996 3.960 0.006 0.000 0.310 1120 G HA3 0.032 3.996 3.960 0.006 0.000 0.310 1120 G C -0.435 174.442 174.900 -0.038 0.000 1.266 1120 G CA -0.184 44.902 45.100 -0.022 0.000 0.825 1120 G HN -0.112 nan 8.290 nan 0.000 0.483 1121 D N -0.283 120.071 120.400 -0.076 0.000 2.133 1121 D HA -0.127 4.516 4.640 0.006 0.000 0.195 1121 D C 2.207 178.338 176.300 -0.280 0.000 0.997 1121 D CA 2.575 56.518 54.000 -0.096 0.000 0.840 1121 D CB 0.126 40.867 40.800 -0.099 0.000 0.947 1121 D HN 0.431 nan 8.370 nan 0.000 0.452 1122 S N -1.759 113.652 115.700 -0.482 0.000 2.846 1122 S HA 0.367 4.841 4.470 0.006 0.000 0.249 1122 S C 0.324 174.265 174.600 -1.098 0.000 1.028 1122 S CA -0.775 56.820 58.200 -1.008 0.000 1.043 1122 S CB 0.828 63.707 63.200 -0.536 0.000 0.990 1122 S HN -0.057 nan 8.310 nan 0.000 0.564 1123 R N 0.438 120.585 120.500 -0.588 0.000 2.771 1123 R HA 0.811 5.154 4.340 0.006 0.000 0.274 1123 R C -0.362 176.034 176.300 0.161 0.000 0.987 1123 R CA -0.257 55.756 56.100 -0.146 0.000 0.908 1123 R CB 1.750 31.997 30.300 -0.088 0.000 1.213 1123 R HN 0.331 nan 8.270 nan 0.000 0.468 1124 G N -0.163 108.771 108.800 0.223 0.000 2.690 1124 G HA2 0.491 4.454 3.960 0.006 0.000 0.293 1124 G HA3 0.491 4.454 3.960 0.006 0.000 0.293 1124 G C -1.286 173.677 174.900 0.104 0.000 1.399 1124 G CA -0.305 44.906 45.100 0.185 0.000 0.890 1124 G HN 0.331 nan 8.290 nan 0.000 0.485 1125 S N -0.340 115.394 115.700 0.055 0.000 2.472 1125 S HA 0.514 4.988 4.470 0.006 0.000 0.303 1125 S C -0.201 174.404 174.600 0.008 0.000 1.099 1125 S CA -0.494 57.724 58.200 0.031 0.000 1.077 1125 S CB 1.392 64.602 63.200 0.016 0.000 1.031 1125 S HN 0.448 nan 8.310 nan 0.000 0.487 1126 L N 3.239 124.466 121.223 0.007 0.000 2.455 1126 L HA 0.177 4.521 4.340 0.006 0.000 0.272 1126 L C 1.274 178.133 176.870 -0.018 0.000 1.174 1126 L CA 0.569 55.402 54.840 -0.013 0.000 0.869 1126 L CB 0.078 42.133 42.059 -0.006 0.000 1.130 1126 L HN 0.725 nan 8.230 nan 0.000 0.474 1127 L N 1.363 122.566 121.223 -0.032 0.000 2.179 1127 L HA 0.035 4.378 4.340 0.006 0.000 0.208 1127 L C 0.747 177.608 176.870 -0.014 0.000 1.096 1127 L CA 0.527 55.350 54.840 -0.027 0.000 0.779 1127 L CB -0.168 41.865 42.059 -0.043 0.000 0.922 1127 L HN 0.804 nan 8.230 nan 0.000 0.443 1128 S N -1.625 114.068 115.700 -0.010 0.000 2.548 1128 S HA 0.619 5.093 4.470 0.006 0.000 0.286 1128 S C -2.773 171.821 174.600 -0.008 0.000 1.098 1128 S CA -1.579 56.618 58.200 -0.005 0.000 0.930 1128 S CB 1.697 64.900 63.200 0.005 0.000 1.070 1128 S HN -0.228 nan 8.310 nan 0.000 0.480 1129 P HA 0.418 nan 4.420 nan 0.000 0.269 1129 P C -0.783 176.488 177.300 -0.050 0.000 1.209 1129 P CA -0.367 62.715 63.100 -0.031 0.000 0.776 1129 P CB 0.342 32.021 31.700 -0.035 0.000 0.876 1130 R N 2.126 122.579 120.500 -0.078 0.000 2.771 1130 R HA 0.492 4.835 4.340 0.006 0.000 0.274 1130 R C -2.795 173.363 176.300 -0.237 0.000 0.987 1130 R CA -2.413 53.583 56.100 -0.173 0.000 0.908 1130 R CB 0.929 31.186 30.300 -0.071 0.000 1.213 1130 R HN 0.238 nan 8.270 nan 0.000 0.468 1131 P HA 0.147 nan 4.420 nan 0.000 0.268 1131 P C 0.862 178.068 177.300 -0.156 0.000 1.205 1131 P CA -0.022 62.884 63.100 -0.324 0.000 0.771 1131 P CB 0.583 31.985 31.700 -0.497 0.000 0.858 1132 I N 2.612 123.160 120.570 -0.038 0.000 2.614 1132 I HA -0.255 3.919 4.170 0.006 0.000 0.258 1132 I C 1.874 178.061 176.117 0.118 0.000 1.189 1132 I CA 1.519 62.852 61.300 0.054 0.000 1.462 1132 I CB -0.067 37.971 38.000 0.064 0.000 1.092 1132 I HN 0.355 nan 8.210 nan 0.000 0.442 1133 S N 0.180 115.944 115.700 0.107 0.000 2.400 1133 S HA -0.253 4.221 4.470 0.006 0.000 0.232 1133 S C 1.943 176.742 174.600 0.331 0.000 1.025 1133 S CA 0.995 59.309 58.200 0.190 0.000 0.993 1133 S CB -0.817 62.480 63.200 0.162 0.000 0.808 1133 S HN 0.503 nan 8.310 nan 0.000 0.478 1134 Y N 1.170 121.520 120.300 0.082 0.000 2.403 1134 Y HA 0.193 4.744 4.550 0.002 0.000 0.291 1134 Y C 1.774 177.766 175.900 0.152 0.000 1.143 1134 Y CA -0.169 57.994 58.100 0.104 0.000 1.257 1134 Y CB -0.587 37.905 38.460 0.053 0.000 0.984 1134 Y HN 0.286 nan 8.280 nan 0.000 0.550 1135 L N -0.802 120.593 121.223 0.288 0.000 2.554 1135 L HA 0.069 4.413 4.340 0.006 0.000 0.225 1135 L C 0.807 177.858 176.870 0.303 0.000 1.104 1135 L CA 0.296 55.272 54.840 0.226 0.000 0.866 1135 L CB -0.261 41.911 42.059 0.187 0.000 1.047 1135 L HN -0.274 nan 8.230 nan 0.000 0.468 1136 K N 0.931 121.498 120.400 0.278 0.000 2.412 1136 K HA 0.371 4.695 4.320 0.006 0.000 0.281 1136 K C 1.173 177.915 176.600 0.237 0.000 1.027 1136 K CA 0.717 57.155 56.287 0.252 0.000 0.989 1136 K CB 0.239 32.863 32.500 0.206 0.000 0.935 1136 K HN 0.231 nan 8.250 nan 0.000 0.475 1137 G N 1.961 110.904 108.800 0.239 0.000 2.159 1137 G HA2 -0.280 3.683 3.960 0.006 0.000 0.256 1137 G HA3 -0.280 3.683 3.960 0.006 0.000 0.256 1137 G C 0.813 175.854 174.900 0.235 0.000 0.977 1137 G CA 0.562 45.796 45.100 0.225 0.000 0.652 1137 G HN 0.506 nan 8.290 nan 0.000 0.531 1138 S N 0.021 115.905 115.700 0.307 0.000 2.548 1138 S HA 0.542 5.015 4.470 0.006 0.000 0.215 1138 S C 1.523 176.433 174.600 0.517 0.000 0.976 1138 S CA 0.707 59.111 58.200 0.339 0.000 0.908 1138 S CB 0.298 63.654 63.200 0.259 0.000 0.781 1138 S HN 1.568 nan 8.310 nan 0.000 0.519 1139 A N 0.906 123.989 122.820 0.438 0.000 2.546 1139 A HA 0.466 4.790 4.320 0.006 0.000 0.243 1139 A C 1.510 179.252 177.584 0.264 0.000 1.063 1139 A CA 0.663 52.836 52.037 0.226 0.000 0.757 1139 A CB -0.601 18.436 19.000 0.063 0.000 0.991 1139 A HN 0.883 nan 8.150 nan 0.000 0.503 1140 G N 1.441 110.380 108.800 0.232 0.000 2.234 1140 G HA2 0.003 3.967 3.960 0.006 0.000 0.235 1140 G HA3 0.003 3.967 3.960 0.006 0.000 0.235 1140 G C 0.911 175.963 174.900 0.253 0.000 0.997 1140 G CA 0.386 45.644 45.100 0.264 0.000 0.623 1140 G HN 1.937 nan 8.290 nan 0.000 0.514 1141 G N 0.677 109.640 108.800 0.271 0.000 2.528 1141 G HA2 0.684 4.648 3.960 0.006 0.000 0.289 1141 G HA3 0.684 4.648 3.960 0.006 0.000 0.289 1141 G C -2.313 172.695 174.900 0.179 0.000 1.192 1141 G CA -0.529 44.690 45.100 0.199 0.000 0.921 1141 G HN 0.319 nan 8.290 nan 0.000 0.512 1142 P HA 0.407 nan 4.420 nan 0.000 0.287 1142 P C -0.985 176.313 177.300 -0.003 0.000 1.270 1142 P CA -0.670 62.466 63.100 0.059 0.000 0.844 1142 P CB 1.904 33.632 31.700 0.046 0.000 1.068 1143 L N 2.446 123.619 121.223 -0.085 0.000 2.275 1143 L HA 0.398 4.741 4.340 0.006 0.000 0.288 1143 L C 0.340 177.143 176.870 -0.112 0.000 1.046 1143 L CA -0.205 54.528 54.840 -0.178 0.000 0.805 1143 L CB 0.556 42.336 42.059 -0.465 0.000 1.193 1143 L HN 0.203 nan 8.230 nan 0.000 0.426 1144 L N 2.542 123.750 121.223 -0.025 0.000 2.330 1144 L HA 0.618 4.961 4.340 0.006 0.000 0.271 1144 L C 0.228 177.152 176.870 0.090 0.000 1.013 1144 L CA -0.926 53.933 54.840 0.031 0.000 0.816 1144 L CB 1.849 43.932 42.059 0.041 0.000 1.287 1144 L HN 0.745 nan 8.230 nan 0.000 0.435 1145 C N -0.120 119.226 119.300 0.076 0.000 2.480 1145 C HA 0.416 4.880 4.460 0.006 0.000 0.344 1145 C C -1.181 173.889 174.990 0.132 0.000 1.380 1145 C CA -1.116 57.964 59.018 0.104 0.000 2.386 1145 C CB 0.608 28.394 27.740 0.077 0.000 2.210 1145 C HN 0.667 nan 8.230 nan 0.000 0.640 1146 P HA 0.024 nan 4.420 nan 0.000 0.219 1146 P C 1.202 178.433 177.300 -0.116 0.000 1.146 1146 P CA 2.428 65.566 63.100 0.063 0.000 0.808 1146 P CB -0.174 31.591 31.700 0.109 0.000 0.779 1147 A N -1.031 121.685 122.820 -0.173 0.000 2.251 1147 A HA 0.457 4.781 4.320 0.006 0.000 0.209 1147 A C 1.602 178.924 177.584 -0.437 0.000 1.187 1147 A CA 0.657 52.492 52.037 -0.338 0.000 0.823 1147 A CB -1.176 17.537 19.000 -0.478 0.000 0.846 1147 A HN 0.232 nan 8.150 nan 0.000 0.486 1148 G N -0.866 107.765 108.800 -0.281 0.000 2.136 1148 G HA2 -0.251 3.713 3.960 0.006 0.000 0.242 1148 G HA3 -0.251 3.713 3.960 0.006 0.000 0.242 1148 G C -0.051 174.797 174.900 -0.087 0.000 0.989 1148 G CA 0.412 45.410 45.100 -0.171 0.000 0.682 1148 G HN 0.813 nan 8.290 nan 0.000 0.522 1149 H N 0.151 119.226 119.070 0.007 0.000 2.505 1149 H HA 0.603 5.163 4.556 0.007 0.000 0.351 1149 H C 0.811 176.143 175.328 0.006 0.000 1.151 1149 H CA -0.328 55.726 56.048 0.010 0.000 1.339 1149 H CB 1.280 31.050 29.762 0.012 0.000 1.483 1149 H HN 0.487 nan 8.280 nan 0.000 0.558 1150 A N 2.135 125.040 122.820 0.143 0.000 2.409 1150 A HA 0.228 4.552 4.320 0.006 0.000 0.267 1150 A C 0.753 178.357 177.584 0.032 0.000 1.127 1150 A CA -0.479 51.596 52.037 0.063 0.000 0.795 1150 A CB 0.209 19.243 19.000 0.057 0.000 1.061 1150 A HN 0.608 nan 8.150 nan 0.000 0.502 1151 V N 2.488 122.388 119.914 -0.023 0.000 3.085 1151 V HA 0.405 4.529 4.120 0.006 0.000 0.245 1151 V C 1.299 177.358 176.094 -0.058 0.000 1.114 1151 V CA 1.382 63.653 62.300 -0.049 0.000 1.108 1151 V CB -0.172 31.581 31.823 -0.117 0.000 0.798 1151 V HN 1.211 nan 8.190 nan 0.000 0.471 1152 G N -0.618 108.105 108.800 -0.128 0.000 2.488 1152 G HA2 0.477 4.441 3.960 0.006 0.000 0.301 1152 G HA3 0.477 4.441 3.960 0.006 0.000 0.301 1152 G C -1.983 172.925 174.900 0.014 0.000 1.339 1152 G CA -0.569 44.533 45.100 0.004 0.000 0.803 1152 G HN -0.157 nan 8.290 nan 0.000 0.482 1153 I N 1.203 121.847 120.570 0.123 0.000 2.355 1153 I HA 0.332 4.506 4.170 0.006 0.000 0.288 1153 I C -0.393 175.883 176.117 0.265 0.000 0.999 1153 I CA -0.692 60.699 61.300 0.152 0.000 1.163 1153 I CB 1.102 39.157 38.000 0.091 0.000 1.316 1153 I HN 0.452 nan 8.210 nan 0.000 0.454 1154 F N 7.880 127.906 119.950 0.127 0.000 2.572 1154 F HA 0.145 4.677 4.527 0.008 0.000 0.370 1154 F C 1.368 177.273 175.800 0.174 0.000 1.103 1154 F CA 0.171 58.271 58.000 0.166 0.000 1.286 1154 F CB 0.465 39.535 39.000 0.118 0.000 1.105 1154 F HN 0.613 nan 8.300 nan 0.000 0.583 1155 R N 3.529 123.691 120.500 -0.563 0.000 2.492 1155 R HA 0.733 5.077 4.340 0.006 0.000 0.219 1155 R C -0.707 175.235 176.300 -0.597 0.000 0.886 1155 R CA 0.276 56.118 56.100 -0.430 0.000 1.003 1155 R CB 0.318 30.565 30.300 -0.088 0.000 1.345 1155 R HN 0.583 nan 8.270 nan 0.000 0.631 1156 A N 0.699 123.062 122.820 -0.763 0.000 2.608 1156 A HA 0.821 5.145 4.320 0.006 0.000 0.292 1156 A C -1.757 175.790 177.584 -0.063 0.000 1.066 1156 A CA -0.388 51.429 52.037 -0.366 0.000 0.676 1156 A CB 1.645 20.528 19.000 -0.195 0.000 1.277 1156 A HN 0.378 nan 8.150 nan 0.000 0.413 1157 A N 0.022 122.906 122.820 0.106 0.000 2.539 1157 A HA 0.742 5.066 4.320 0.006 0.000 0.296 1157 A C -1.034 176.614 177.584 0.107 0.000 1.073 1157 A CA -0.492 51.675 52.037 0.216 0.000 0.700 1157 A CB 1.310 20.530 19.000 0.367 0.000 1.296 1157 A HN 1.577 nan 8.150 nan 0.000 0.405 1158 V N 1.419 121.387 119.914 0.090 0.000 2.432 1158 V HA 0.570 4.693 4.120 0.006 0.000 0.275 1158 V C 0.624 176.745 176.094 0.046 0.000 1.043 1158 V CA -0.100 62.230 62.300 0.049 0.000 0.925 1158 V CB 1.267 33.112 31.823 0.037 0.000 0.985 1158 V HN 0.884 nan 8.190 nan 0.000 0.466 1159 S N 3.288 119.006 115.700 0.030 0.000 2.482 1159 S HA 0.574 5.048 4.470 0.006 0.000 0.303 1159 S C -0.346 174.260 174.600 0.010 0.000 1.091 1159 S CA -0.415 57.798 58.200 0.022 0.000 1.057 1159 S CB 1.616 64.830 63.200 0.023 0.000 1.031 1159 S HN 0.866 nan 8.310 nan 0.000 0.485 1160 T N 3.954 118.510 114.554 0.004 0.000 2.809 1160 T HA 0.422 4.776 4.350 0.006 0.000 0.296 1160 T C -0.115 174.582 174.700 -0.005 0.000 1.015 1160 T CA -0.437 61.663 62.100 -0.001 0.000 0.954 1160 T CB -0.117 68.750 68.868 -0.002 0.000 0.950 1160 T HN 0.868 nan 8.240 nan 0.000 0.450 1161 R N 3.494 123.992 120.500 -0.004 0.000 3.405 1161 R HA -0.244 4.099 4.340 0.006 0.000 0.258 1161 R C 1.194 177.488 176.300 -0.010 0.000 1.030 1161 R CA 0.842 56.938 56.100 -0.006 0.000 0.691 1161 R CB -1.971 28.325 30.300 -0.007 0.000 1.093 1161 R HN 1.267 nan 8.270 nan 0.000 0.448 1162 G N -1.949 106.847 108.800 -0.006 0.000 2.199 1162 G HA2 -0.318 3.646 3.960 0.006 0.000 0.254 1162 G HA3 -0.318 3.646 3.960 0.006 0.000 0.254 1162 G C 0.168 175.052 174.900 -0.026 0.000 0.982 1162 G CA -0.003 45.090 45.100 -0.011 0.000 0.632 1162 G HN 0.292 nan 8.290 nan 0.000 0.529 1163 V N 1.705 121.604 119.914 -0.026 0.000 2.370 1163 V HA 0.739 4.862 4.120 0.006 0.000 0.279 1163 V C 0.897 176.981 176.094 -0.017 0.000 1.029 1163 V CA -0.401 61.875 62.300 -0.039 0.000 0.870 1163 V CB 1.244 33.044 31.823 -0.039 0.000 0.984 1163 V HN 1.099 nan 8.190 nan 0.000 0.451 1164 A N 4.752 127.562 122.820 -0.016 0.000 2.488 1164 A HA 0.393 4.716 4.320 0.006 0.000 0.249 1164 A C 0.893 178.484 177.584 0.012 0.000 1.083 1164 A CA 0.034 52.080 52.037 0.016 0.000 0.768 1164 A CB 0.205 19.224 19.000 0.032 0.000 1.017 1164 A HN 0.969 nan 8.150 nan 0.000 0.496 1165 K N 1.096 121.512 120.400 0.026 0.000 2.403 1165 K HA 0.456 4.779 4.320 0.006 0.000 0.199 1165 K C 0.354 176.974 176.600 0.034 0.000 1.199 1165 K CA 0.968 57.268 56.287 0.021 0.000 0.924 1165 K CB 0.745 33.255 32.500 0.016 0.000 1.137 1165 K HN 0.811 nan 8.250 nan 0.000 0.510 1166 A N 0.883 123.738 122.820 0.058 0.000 2.609 1166 A HA 0.621 4.944 4.320 0.006 0.000 0.291 1166 A C -1.380 176.288 177.584 0.140 0.000 1.096 1166 A CA -0.756 51.330 52.037 0.080 0.000 0.684 1166 A CB 1.470 20.505 19.000 0.059 0.000 1.282 1166 A HN -0.039 nan 8.150 nan 0.000 0.412 1167 V N -1.281 118.747 119.914 0.191 0.000 2.914 1167 V HA 0.847 4.971 4.120 0.006 0.000 0.314 1167 V C -1.009 175.257 176.094 0.287 0.000 1.084 1167 V CA -0.656 61.847 62.300 0.339 0.000 0.963 1167 V CB 1.756 33.840 31.823 0.434 0.000 1.025 1167 V HN 0.950 nan 8.190 nan 0.000 0.432 1168 D N 2.166 122.716 120.400 0.250 0.000 2.362 1168 D HA 0.762 5.406 4.640 0.006 0.000 0.247 1168 D C -0.834 175.569 176.300 0.173 0.000 1.050 1168 D CA -0.327 53.719 54.000 0.076 0.000 0.839 1168 D CB 1.758 42.539 40.800 -0.031 0.000 1.283 1168 D HN 0.719 nan 8.370 nan 0.000 0.477 1169 F N 1.189 121.167 119.950 0.046 0.000 2.643 1169 F HA 0.612 5.143 4.527 0.006 0.000 0.314 1169 F C -1.332 174.464 175.800 -0.007 0.000 1.096 1169 F CA -1.357 56.670 58.000 0.045 0.000 0.953 1169 F CB 0.759 39.831 39.000 0.121 0.000 1.345 1169 F HN 0.098 nan 8.300 nan 0.000 0.468 1170 I N 3.286 123.974 120.570 0.196 0.000 2.312 1170 I HA 0.357 4.531 4.170 0.006 0.000 0.291 1170 I C -2.329 173.879 176.117 0.151 0.000 1.031 1170 I CA -1.975 59.352 61.300 0.045 0.000 1.293 1170 I CB 0.930 38.912 38.000 -0.030 0.000 1.403 1170 I HN 0.330 nan 8.210 nan 0.000 0.484 1171 P HA -0.027 nan 4.420 nan 0.000 0.269 1171 P C 1.158 178.456 177.300 -0.003 0.000 1.209 1171 P CA -0.297 62.893 63.100 0.149 0.000 0.776 1171 P CB 0.641 32.374 31.700 0.055 0.000 0.876 1172 V N 0.410 120.323 119.914 -0.001 0.000 2.469 1172 V HA -0.269 3.854 4.120 0.006 0.000 0.251 1172 V C 1.641 177.669 176.094 -0.109 0.000 1.064 1172 V CA 1.843 64.088 62.300 -0.092 0.000 1.066 1172 V CB -1.568 30.227 31.823 -0.046 0.000 0.667 1172 V HN 0.312 nan 8.190 nan 0.000 0.461 1173 E N 1.198 121.361 120.200 -0.061 0.000 2.110 1173 E HA -0.148 4.205 4.350 0.006 0.000 0.193 1173 E C 2.454 178.993 176.600 -0.101 0.000 0.988 1173 E CA 1.654 58.016 56.400 -0.064 0.000 0.804 1173 E CB -0.551 29.128 29.700 -0.036 0.000 0.745 1173 E HN 0.695 nan 8.360 nan 0.000 0.458 1174 S N -0.492 115.134 115.700 -0.124 0.000 2.387 1174 S HA -0.082 4.391 4.470 0.006 0.000 0.226 1174 S C 1.678 176.130 174.600 -0.246 0.000 1.026 1174 S CA 0.484 58.592 58.200 -0.154 0.000 0.972 1174 S CB -0.084 63.031 63.200 -0.142 0.000 0.814 1174 S HN 0.067 nan 8.310 nan 0.000 0.477 1175 L N 2.038 123.039 121.223 -0.371 0.000 2.042 1175 L HA -0.035 4.309 4.340 0.006 0.000 0.210 1175 L C 2.469 179.127 176.870 -0.353 0.000 1.076 1175 L CA 1.841 56.299 54.840 -0.637 0.000 0.749 1175 L CB -1.087 40.413 42.059 -0.931 0.000 0.893 1175 L HN 0.395 nan 8.230 nan 0.000 0.432 1176 E N -1.349 118.729 120.200 -0.203 0.000 2.106 1176 E HA -0.170 4.183 4.350 0.006 0.000 0.192 1176 E C 1.994 178.545 176.600 -0.082 0.000 0.984 1176 E CA 1.579 57.923 56.400 -0.094 0.000 0.806 1176 E CB -0.155 29.511 29.700 -0.057 0.000 0.750 1176 E HN 0.489 nan 8.360 nan 0.000 0.458 1177 T N 0.434 114.930 114.554 -0.097 0.000 2.821 1177 T HA -0.118 4.236 4.350 0.006 0.000 0.267 1177 T C 2.017 176.670 174.700 -0.078 0.000 1.046 1177 T CA 1.508 63.566 62.100 -0.071 0.000 1.139 1177 T CB -0.350 68.476 68.868 -0.069 0.000 0.871 1177 T HN 0.149 nan 8.240 nan 0.000 0.454 1178 T N 2.352 116.826 114.554 -0.134 0.000 2.720 1178 T HA 0.056 4.410 4.350 0.006 0.000 0.268 1178 T C 1.168 175.751 174.700 -0.196 0.000 1.037 1178 T CA 0.857 62.866 62.100 -0.152 0.000 1.144 1178 T CB -0.317 68.422 68.868 -0.214 0.000 0.864 1178 T HN 0.328 nan 8.240 nan 0.000 0.444 1179 M N 0.000 119.461 119.600 -0.232 0.000 2.572 1179 M HA 0.000 4.484 4.480 0.006 0.000 0.227 1179 M CA 0.000 55.231 55.300 -0.116 0.000 0.988 1179 M CB 0.000 32.604 32.600 0.007 0.000 1.302 1179 M HN 0.000 nan 8.290 nan 0.000 0.411