REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3m5n_1_C 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 0.000 176.303 176.300 0.004 0.000 1.140 983 M CA 0.000 55.303 55.300 0.005 0.000 0.988 983 M CB 0.000 32.603 32.600 0.005 0.000 1.302 984 A N 1.019 123.841 122.820 0.004 0.000 2.125 984 A HA 0.004 4.324 4.320 0.000 0.000 0.219 984 A C 1.910 179.496 177.584 0.003 0.000 1.156 984 A CA 2.367 54.405 52.037 0.003 0.000 0.671 984 A CB -0.601 18.400 19.000 0.003 0.000 0.794 984 A HN 0.626 nan 8.150 nan 0.000 0.459 985 S N -2.112 113.590 115.700 0.004 0.000 2.559 985 S HA 0.364 4.834 4.470 0.000 0.000 0.226 985 S C 0.530 175.133 174.600 0.005 0.000 1.000 985 S CA -0.444 57.759 58.200 0.004 0.000 0.948 985 S CB -0.177 63.025 63.200 0.004 0.000 0.870 985 S HN 0.252 nan 8.310 nan 0.000 0.497 986 M N 3.018 122.621 119.600 0.005 0.000 2.284 986 M HA 0.211 4.691 4.480 0.000 0.000 0.351 986 M C 0.155 176.459 176.300 0.007 0.000 1.443 986 M CA 0.835 56.139 55.300 0.007 0.000 1.031 986 M CB 0.073 32.677 32.600 0.007 0.000 1.893 986 M HN 0.275 nan 8.290 nan 0.000 0.456 987 K N 2.464 122.869 120.400 0.007 0.000 2.090 987 K HA 0.403 4.723 4.320 0.000 0.000 0.250 987 K C -0.022 176.583 176.600 0.009 0.000 1.004 987 K CA -0.678 55.613 56.287 0.007 0.000 0.919 987 K CB 1.331 33.835 32.500 0.008 0.000 1.045 987 K HN 0.440 nan 8.250 nan 0.000 0.471 988 K N 1.280 121.686 120.400 0.009 0.000 2.281 988 K HA 0.247 4.567 4.320 0.000 0.000 0.242 988 K C -0.783 175.825 176.600 0.013 0.000 0.971 988 K CA -0.701 55.593 56.287 0.012 0.000 0.834 988 K CB 1.430 33.937 32.500 0.012 0.000 1.181 988 K HN 0.360 nan 8.250 nan 0.000 0.435 989 K N 0.633 121.044 120.400 0.017 0.000 2.401 989 K HA 0.087 4.407 4.320 0.000 0.000 0.278 989 K C 0.466 177.076 176.600 0.017 0.000 1.018 989 K CA -0.135 56.163 56.287 0.018 0.000 0.981 989 K CB 0.705 33.218 32.500 0.023 0.000 0.933 989 K HN 0.758 nan 8.250 nan 0.000 0.477 990 G N 1.383 110.190 108.800 0.013 0.000 2.699 990 G HA2 -0.008 3.953 3.960 0.000 0.000 0.246 990 G HA3 -0.008 3.953 3.960 0.000 0.000 0.246 990 G C -0.345 174.560 174.900 0.009 0.000 1.219 990 G CA -0.528 44.574 45.100 0.004 0.000 0.866 990 G HN 0.519 nan 8.290 nan 0.000 0.572 991 S N -1.435 114.257 115.700 -0.013 0.000 2.592 991 S HA 0.282 4.752 4.470 0.000 0.000 0.271 991 S C 0.549 175.119 174.600 -0.050 0.000 1.326 991 S CA -0.646 57.535 58.200 -0.032 0.000 1.024 991 S CB 1.474 64.627 63.200 -0.078 0.000 0.921 991 S HN 0.460 nan 8.310 nan 0.000 0.527 992 V N 2.858 122.731 119.914 -0.069 0.000 2.655 992 V HA 0.152 4.272 4.120 0.000 0.000 0.300 992 V C 0.038 175.996 176.094 -0.226 0.000 1.044 992 V CA 0.062 62.285 62.300 -0.129 0.000 1.095 992 V CB 0.711 32.452 31.823 -0.137 0.000 0.952 992 V HN 0.599 nan 8.190 nan 0.000 0.485 993 V N 5.946 125.739 119.914 -0.202 0.000 2.604 993 V HA 0.446 4.566 4.120 0.000 0.000 0.305 993 V C -0.081 175.886 176.094 -0.212 0.000 1.043 993 V CA -0.635 61.548 62.300 -0.194 0.000 0.888 993 V CB 1.997 33.741 31.823 -0.131 0.000 0.995 993 V HN 0.651 nan 8.190 nan 0.000 0.429 994 I N 4.836 125.284 120.570 -0.204 0.000 2.436 994 I HA 0.114 4.284 4.170 0.000 0.000 0.289 994 I C 0.986 177.024 176.117 -0.133 0.000 1.083 994 I CA 0.178 61.372 61.300 -0.177 0.000 1.372 994 I CB 1.278 39.182 38.000 -0.161 0.000 1.408 994 I HN 0.638 nan 8.210 nan 0.000 0.516 995 V N 2.646 122.485 119.914 -0.125 0.000 3.605 995 V HA 0.659 4.779 4.120 0.000 0.000 0.284 995 V C 0.626 176.677 176.094 -0.073 0.000 1.386 995 V CA 0.490 62.735 62.300 -0.091 0.000 1.053 995 V CB -0.170 31.602 31.823 -0.086 0.000 0.857 995 V HN 0.854 nan 8.190 nan 0.000 0.436 996 G N 0.824 109.575 108.800 -0.081 0.000 2.428 996 G HA2 0.643 4.603 3.960 0.000 0.000 0.305 996 G HA3 0.643 4.603 3.960 0.000 0.000 0.305 996 G C -1.356 173.499 174.900 -0.075 0.000 1.260 996 G CA -0.502 44.559 45.100 -0.065 0.000 0.853 996 G HN 0.748 nan 8.290 nan 0.000 0.480 997 R N -1.523 118.932 120.500 -0.076 0.000 2.710 997 R HA 0.666 5.006 4.340 0.000 0.000 0.270 997 R C -1.592 174.641 176.300 -0.111 0.000 1.021 997 R CA -0.979 55.068 56.100 -0.088 0.000 0.889 997 R CB 1.267 31.512 30.300 -0.092 0.000 1.243 997 R HN 0.387 nan 8.270 nan 0.000 0.464 998 I N 2.466 122.973 120.570 -0.105 0.000 2.297 998 I HA 0.214 4.384 4.170 0.000 0.000 0.291 998 I C -0.233 175.774 176.117 -0.183 0.000 1.033 998 I CA -0.874 60.349 61.300 -0.129 0.000 1.253 998 I CB 0.603 38.559 38.000 -0.073 0.000 1.396 998 I HN 0.630 nan 8.210 nan 0.000 0.476 999 N N 7.325 125.818 118.700 -0.346 0.000 2.408 999 N HA 0.222 4.962 4.740 0.000 0.000 0.257 999 N C 0.051 175.405 175.510 -0.261 0.000 1.064 999 N CA -0.043 52.765 53.050 -0.404 0.000 0.952 999 N CB 1.060 39.039 38.487 -0.847 0.000 1.093 999 N HN 0.561 nan 8.380 nan 0.000 0.490 1000 L N 2.442 123.586 121.223 -0.132 0.000 3.014 1000 L HA 0.104 4.444 4.340 0.000 0.000 0.263 1000 L C 1.669 178.517 176.870 -0.037 0.000 1.207 1000 L CA -0.054 54.747 54.840 -0.064 0.000 1.017 1000 L CB 0.209 42.239 42.059 -0.049 0.000 1.360 1000 L HN 0.503 nan 8.230 nan 0.000 0.560 1001 S N -1.433 114.246 115.700 -0.035 0.000 2.527 1001 S HA 0.133 4.603 4.470 0.000 0.000 0.222 1001 S C 1.040 175.649 174.600 0.016 0.000 0.985 1001 S CA 0.318 58.512 58.200 -0.009 0.000 0.921 1001 S CB 0.174 63.369 63.200 -0.009 0.000 0.772 1001 S HN 0.308 nan 8.310 nan 0.000 0.529 1002 G N 0.463 109.288 108.800 0.041 0.000 3.008 1002 G HA2 0.491 4.451 3.960 0.000 0.000 0.181 1002 G HA3 0.491 4.451 3.960 0.000 0.000 0.181 1002 G C 0.356 175.274 174.900 0.030 0.000 1.309 1002 G CA 0.081 45.212 45.100 0.052 0.000 1.009 1002 G HN 0.245 nan 8.290 nan 0.000 0.584 1003 D N -1.389 119.029 120.400 0.031 0.000 2.339 1003 D HA 0.413 5.053 4.640 0.000 0.000 0.217 1003 D C 0.677 176.994 176.300 0.028 0.000 1.050 1003 D CA 0.844 54.852 54.000 0.013 0.000 0.856 1003 D CB 0.125 40.927 40.800 0.003 0.000 0.922 1003 D HN 0.329 nan 8.370 nan 0.000 0.518 1004 T N 0.324 114.920 114.554 0.070 0.000 2.847 1004 T HA 0.627 4.977 4.350 0.000 0.000 0.291 1004 T C -0.207 174.611 174.700 0.196 0.000 0.998 1004 T CA -0.258 61.902 62.100 0.101 0.000 0.967 1004 T CB 1.424 70.334 68.868 0.069 0.000 0.954 1004 T HN 0.503 nan 8.240 nan 0.000 0.441 1005 A N 3.912 126.814 122.820 0.137 0.000 2.409 1005 A HA 0.697 5.017 4.320 0.000 0.000 0.262 1005 A C -0.609 177.113 177.584 0.229 0.000 1.113 1005 A CA -0.286 51.820 52.037 0.115 0.000 0.790 1005 A CB -0.282 18.747 19.000 0.047 0.000 1.046 1005 A HN 0.917 nan 8.150 nan 0.000 0.496 1006 Y N -0.996 119.308 120.300 0.008 0.000 2.571 1006 Y HA 0.707 5.257 4.550 0.001 0.000 0.341 1006 Y C -0.101 175.807 175.900 0.012 0.000 1.076 1006 Y CA -1.060 57.048 58.100 0.013 0.000 1.029 1006 Y CB 0.999 39.465 38.460 0.010 0.000 1.308 1006 Y HN 0.810 nan 8.280 nan 0.000 0.461 1007 A N 2.740 125.616 122.820 0.094 0.000 2.363 1007 A HA 0.561 4.881 4.320 0.000 0.000 0.270 1007 A C -0.706 176.915 177.584 0.061 0.000 1.121 1007 A CA -0.591 51.459 52.037 0.020 0.000 0.800 1007 A CB 0.449 19.486 19.000 0.063 0.000 1.052 1007 A HN 0.792 nan 8.150 nan 0.000 0.493 1008 Q N 1.084 120.875 119.800 -0.015 0.000 2.340 1008 Q HA 0.376 4.716 4.340 0.000 0.000 0.268 1008 Q C -0.767 175.236 176.000 0.004 0.000 1.031 1008 Q CA -0.443 55.377 55.803 0.027 0.000 0.804 1008 Q CB 2.339 31.075 28.738 -0.003 0.000 1.286 1008 Q HN 0.836 nan 8.270 nan 0.000 0.448 1009 Q N 0.946 120.758 119.800 0.019 0.000 2.256 1009 Q HA 0.206 4.546 4.340 0.000 0.000 0.254 1009 Q C 0.165 176.161 176.000 -0.007 0.000 0.916 1009 Q CA 0.065 55.868 55.803 0.000 0.000 0.932 1009 Q CB 0.924 29.667 28.738 0.007 0.000 1.207 1009 Q HN 0.856 nan 8.270 nan 0.000 0.426 1010 T N 0.650 115.191 114.554 -0.023 0.000 2.971 1010 T HA 0.345 4.695 4.350 0.000 0.000 0.252 1010 T C 0.427 175.110 174.700 -0.028 0.000 1.022 1010 T CA -0.189 61.896 62.100 -0.025 0.000 0.980 1010 T CB 0.469 69.314 68.868 -0.037 0.000 1.044 1010 T HN 0.449 nan 8.240 nan 0.000 0.501 1011 R N 0.502 120.983 120.500 -0.032 0.000 2.564 1011 R HA 0.604 4.944 4.340 0.000 0.000 0.284 1011 R C 0.003 176.288 176.300 -0.025 0.000 1.031 1011 R CA -0.734 55.347 56.100 -0.032 0.000 0.904 1011 R CB 2.175 32.448 30.300 -0.045 0.000 1.199 1011 R HN 0.315 nan 8.270 nan 0.000 0.443 1012 G N 0.576 109.365 108.800 -0.018 0.000 2.535 1012 G HA2 0.321 4.281 3.960 0.000 0.000 0.282 1012 G HA3 0.321 4.281 3.960 0.000 0.000 0.282 1012 G C 0.958 175.849 174.900 -0.016 0.000 1.350 1012 G CA 0.364 45.457 45.100 -0.013 0.000 1.039 1012 G HN 0.648 nan 8.290 nan 0.000 0.509 1013 E N -1.306 118.889 120.200 -0.010 0.000 2.023 1013 E HA -0.116 4.234 4.350 0.000 0.000 0.196 1013 E C 2.534 179.127 176.600 -0.011 0.000 1.003 1013 E CA 2.722 59.117 56.400 -0.009 0.000 0.809 1013 E CB -1.506 28.193 29.700 -0.002 0.000 0.755 1013 E HN 0.855 nan 8.360 nan 0.000 0.449 1014 E N 0.417 120.612 120.200 -0.010 0.000 2.077 1014 E HA 0.051 4.401 4.350 0.000 0.000 0.193 1014 E C 2.667 179.258 176.600 -0.016 0.000 0.989 1014 E CA 1.587 57.980 56.400 -0.011 0.000 0.800 1014 E CB -1.453 28.242 29.700 -0.008 0.000 0.746 1014 E HN 0.684 nan 8.360 nan 0.000 0.452 1015 G N -0.136 108.653 108.800 -0.018 0.000 2.446 1015 G HA2 -0.315 3.645 3.960 0.000 0.000 0.217 1015 G HA3 -0.315 3.645 3.960 0.000 0.000 0.217 1015 G C 2.105 176.986 174.900 -0.031 0.000 1.168 1015 G CA 1.506 46.591 45.100 -0.025 0.000 0.771 1015 G HN 0.683 nan 8.290 nan 0.000 0.551 1016 C N 0.235 119.516 119.300 -0.032 0.000 2.413 1016 C HA -0.073 4.387 4.460 0.000 0.000 0.277 1016 C C 2.942 177.910 174.990 -0.036 0.000 1.228 1016 C CA 1.789 60.783 59.018 -0.041 0.000 1.731 1016 C CB -1.066 26.651 27.740 -0.038 0.000 2.042 1016 C HN 0.587 nan 8.230 nan 0.000 0.468 1017 Q N 0.088 119.873 119.800 -0.024 0.000 2.096 1017 Q HA -0.138 4.203 4.340 0.000 0.000 0.204 1017 Q C 2.472 178.460 176.000 -0.021 0.000 0.982 1017 Q CA 2.470 58.262 55.803 -0.019 0.000 0.850 1017 Q CB -0.373 28.358 28.738 -0.011 0.000 0.901 1017 Q HN 0.899 nan 8.270 nan 0.000 0.422 1018 E N 0.570 120.756 120.200 -0.022 0.000 2.072 1018 E HA -0.156 4.194 4.350 0.000 0.000 0.191 1018 E C 1.940 178.523 176.600 -0.029 0.000 0.985 1018 E CA 1.692 58.078 56.400 -0.022 0.000 0.801 1018 E CB -1.193 28.495 29.700 -0.021 0.000 0.750 1018 E HN 0.402 nan 8.360 nan 0.000 0.452 1019 T N 0.134 114.665 114.554 -0.038 0.000 2.867 1019 T HA -0.113 4.237 4.350 0.000 0.000 0.268 1019 T C 2.263 176.931 174.700 -0.054 0.000 1.057 1019 T CA 1.418 63.489 62.100 -0.049 0.000 1.136 1019 T CB -0.276 68.556 68.868 -0.060 0.000 0.874 1019 T HN 0.445 nan 8.240 nan 0.000 0.466 1020 S N 0.834 116.506 115.700 -0.048 0.000 2.383 1020 S HA -0.149 4.322 4.470 0.000 0.000 0.227 1020 S C 2.606 177.187 174.600 -0.031 0.000 1.026 1020 S CA 1.853 60.027 58.200 -0.043 0.000 0.981 1020 S CB -0.465 62.716 63.200 -0.032 0.000 0.818 1020 S HN 0.666 nan 8.310 nan 0.000 0.472 1021 Q N 0.217 120.002 119.800 -0.025 0.000 2.083 1021 Q HA -0.083 4.257 4.340 0.000 0.000 0.198 1021 Q C 2.307 178.295 176.000 -0.020 0.000 0.969 1021 Q CA 2.115 57.907 55.803 -0.018 0.000 0.838 1021 Q CB -1.865 26.865 28.738 -0.014 0.000 0.900 1021 Q HN 0.930 nan 8.270 nan 0.000 0.436 1022 T N -4.709 109.830 114.554 -0.026 0.000 3.035 1022 T HA 0.355 4.705 4.350 0.000 0.000 0.259 1022 T C 1.902 176.582 174.700 -0.034 0.000 1.078 1022 T CA 1.346 63.430 62.100 -0.027 0.000 1.132 1022 T CB -0.056 68.795 68.868 -0.028 0.000 0.900 1022 T HN 1.673 nan 8.240 nan 0.000 0.480 1023 G N 1.537 110.310 108.800 -0.045 0.000 2.155 1023 G HA2 -0.275 3.685 3.960 0.000 0.000 0.257 1023 G HA3 -0.275 3.685 3.960 0.000 0.000 0.257 1023 G C 0.156 175.016 174.900 -0.066 0.000 0.983 1023 G CA 0.140 45.204 45.100 -0.060 0.000 0.676 1023 G HN 0.691 nan 8.290 nan 0.000 0.528 1024 R N 0.575 121.041 120.500 -0.057 0.000 2.239 1024 R HA 0.408 4.748 4.340 0.000 0.000 0.332 1024 R C -1.400 174.865 176.300 -0.059 0.000 0.988 1024 R CA -0.600 55.468 56.100 -0.054 0.000 0.859 1024 R CB 0.793 31.069 30.300 -0.040 0.000 1.148 1024 R HN 0.163 nan 8.270 nan 0.000 0.482 1025 D N 2.811 123.169 120.400 -0.070 0.000 2.453 1025 D HA 0.175 4.815 4.640 0.000 0.000 0.238 1025 D C 0.595 176.858 176.300 -0.062 0.000 1.088 1025 D CA -0.216 53.741 54.000 -0.072 0.000 0.854 1025 D CB 1.506 42.248 40.800 -0.096 0.000 1.076 1025 D HN 0.464 nan 8.370 nan 0.000 0.533 1026 K N 2.913 123.283 120.400 -0.049 0.000 2.459 1026 K HA 0.061 4.382 4.320 0.000 0.000 0.193 1026 K C 0.827 177.402 176.600 -0.041 0.000 1.030 1026 K CA 0.068 56.330 56.287 -0.042 0.000 1.026 1026 K CB -1.097 31.383 32.500 -0.033 0.000 0.809 1026 K HN 0.630 nan 8.250 nan 0.000 0.504 1027 N N 1.382 120.055 118.700 -0.046 0.000 2.441 1027 N HA 0.035 4.775 4.740 0.000 0.000 0.251 1027 N C -0.097 175.387 175.510 -0.044 0.000 1.242 1027 N CA -0.315 52.709 53.050 -0.043 0.000 0.898 1027 N CB 0.462 38.920 38.487 -0.048 0.000 1.100 1027 N HN 0.302 nan 8.380 nan 0.000 0.443 1028 Q N 1.733 121.511 119.800 -0.036 0.000 2.286 1028 Q HA 0.232 4.573 4.340 0.000 0.000 0.257 1028 Q C -1.147 174.830 176.000 -0.039 0.000 0.941 1028 Q CA -0.275 55.508 55.803 -0.034 0.000 0.912 1028 Q CB 0.937 29.660 28.738 -0.025 0.000 1.192 1028 Q HN 0.286 nan 8.270 nan 0.000 0.410 1029 V N 3.114 123.003 119.914 -0.042 0.000 2.607 1029 V HA 0.691 4.811 4.120 0.000 0.000 0.289 1029 V C 0.244 176.318 176.094 -0.035 0.000 1.053 1029 V CA 0.303 62.575 62.300 -0.046 0.000 0.996 1029 V CB 0.937 32.728 31.823 -0.053 0.000 0.995 1029 V HN 0.867 nan 8.190 nan 0.000 0.476 1030 E N 2.060 122.238 120.200 -0.036 0.000 2.314 1030 E HA 0.713 5.064 4.350 0.000 0.000 0.272 1030 E C 0.101 176.681 176.600 -0.034 0.000 0.884 1030 E CA -0.132 56.249 56.400 -0.031 0.000 0.753 1030 E CB 1.488 31.169 29.700 -0.031 0.000 1.213 1030 E HN 2.021 nan 8.360 nan 0.000 0.432 1031 G N 0.778 109.563 108.800 -0.025 0.000 2.725 1031 G HA2 -0.104 3.856 3.960 0.000 0.000 0.220 1031 G HA3 -0.104 3.856 3.960 0.000 0.000 0.220 1031 G C 0.416 175.311 174.900 -0.008 0.000 1.357 1031 G CA 0.440 45.525 45.100 -0.024 0.000 0.866 1031 G HN 0.830 nan 8.290 nan 0.000 0.548 1032 E N -1.472 118.727 120.200 -0.002 0.000 2.290 1032 E HA 0.336 4.686 4.350 0.000 0.000 0.197 1032 E C 0.916 177.536 176.600 0.034 0.000 0.948 1032 E CA 0.841 57.256 56.400 0.026 0.000 0.895 1032 E CB 0.657 30.378 29.700 0.035 0.000 0.865 1032 E HN 0.529 nan 8.360 nan 0.000 0.486 1033 V N 2.671 122.590 119.914 0.009 0.000 2.384 1033 V HA 0.286 4.406 4.120 0.000 0.000 0.287 1033 V C -0.479 175.606 176.094 -0.015 0.000 1.020 1033 V CA -0.850 61.459 62.300 0.015 0.000 0.850 1033 V CB 1.371 33.200 31.823 0.010 0.000 0.987 1033 V HN 0.053 nan 8.190 nan 0.000 0.436 1034 Q N 3.982 123.776 119.800 -0.009 0.000 2.266 1034 Q HA 0.623 4.963 4.340 0.000 0.000 0.261 1034 Q C -0.646 175.314 176.000 -0.066 0.000 0.985 1034 Q CA -0.607 55.167 55.803 -0.048 0.000 0.873 1034 Q CB 2.947 31.649 28.738 -0.060 0.000 1.306 1034 Q HN 0.651 nan 8.270 nan 0.000 0.447 1035 I N 1.902 122.415 120.570 -0.096 0.000 2.331 1035 I HA 0.349 4.519 4.170 0.000 0.000 0.292 1035 I C 0.186 176.185 176.117 -0.197 0.000 0.998 1035 I CA -0.924 60.299 61.300 -0.128 0.000 1.267 1035 I CB 1.181 39.121 38.000 -0.100 0.000 1.386 1035 I HN 0.275 nan 8.210 nan 0.000 0.476 1036 V N 1.897 121.611 119.914 -0.333 0.000 2.914 1036 V HA 0.752 4.872 4.120 0.000 0.000 0.314 1036 V C -0.340 175.422 176.094 -0.553 0.000 1.084 1036 V CA -0.350 61.678 62.300 -0.453 0.000 0.963 1036 V CB 1.908 33.402 31.823 -0.549 0.000 1.025 1036 V HN 0.673 nan 8.190 nan 0.000 0.432 1037 S N 1.483 116.965 115.700 -0.363 0.000 2.548 1037 S HA 0.847 5.317 4.470 0.000 0.000 0.286 1037 S C -0.030 174.511 174.600 -0.098 0.000 1.098 1037 S CA -0.185 57.894 58.200 -0.202 0.000 0.930 1037 S CB 2.157 65.293 63.200 -0.106 0.000 1.070 1037 S HN 1.323 nan 8.310 nan 0.000 0.480 1038 T N -0.841 113.737 114.554 0.040 0.000 2.844 1038 T HA 0.743 5.093 4.350 0.000 0.000 0.274 1038 T C 1.426 176.155 174.700 0.048 0.000 0.991 1038 T CA -0.194 61.949 62.100 0.071 0.000 0.983 1038 T CB 0.598 69.558 68.868 0.154 0.000 1.310 1038 T HN 0.515 nan 8.240 nan 0.000 0.596 1039 A N 0.468 123.313 122.820 0.041 0.000 1.978 1039 A HA 0.011 4.331 4.320 0.000 0.000 0.220 1039 A C 2.249 179.859 177.584 0.043 0.000 1.170 1039 A CA 2.233 54.289 52.037 0.032 0.000 0.636 1039 A CB -1.512 17.503 19.000 0.025 0.000 0.810 1039 A HN 1.098 nan 8.150 nan 0.000 0.448 1040 T N -4.413 110.178 114.554 0.061 0.000 3.010 1040 T HA 0.382 4.732 4.350 0.000 0.000 0.257 1040 T C 0.377 175.130 174.700 0.088 0.000 1.020 1040 T CA -0.168 61.969 62.100 0.062 0.000 0.938 1040 T CB 0.201 69.100 68.868 0.051 0.000 1.049 1040 T HN 0.455 nan 8.240 nan 0.000 0.522 1041 Q N 0.519 120.399 119.800 0.134 0.000 2.391 1041 Q HA 0.506 4.846 4.340 0.000 0.000 0.279 1041 Q C -1.641 174.512 176.000 0.255 0.000 1.028 1041 Q CA -0.664 55.261 55.803 0.202 0.000 0.836 1041 Q CB 2.599 31.477 28.738 0.234 0.000 1.414 1041 Q HN 0.130 nan 8.270 nan 0.000 0.397 1042 T N 2.334 117.030 114.554 0.236 0.000 2.824 1042 T HA 0.781 5.131 4.350 0.000 0.000 0.282 1042 T C -0.929 173.932 174.700 0.269 0.000 0.993 1042 T CA -0.399 61.777 62.100 0.128 0.000 0.967 1042 T CB 0.427 69.311 68.868 0.027 0.000 0.960 1042 T HN 0.478 nan 8.240 nan 0.000 0.441 1043 F N 0.505 120.455 119.950 0.001 0.000 3.262 1043 F HA 0.819 5.346 4.527 -0.000 0.000 0.327 1043 F C -1.941 173.867 175.800 0.013 0.000 1.206 1043 F CA -1.689 56.316 58.000 0.008 0.000 0.930 1043 F CB 0.742 39.744 39.000 0.003 0.000 1.513 1043 F HN 0.315 nan 8.300 nan 0.000 0.519 1044 L N 1.004 122.358 121.223 0.219 0.000 2.319 1044 L HA 0.934 5.274 4.340 0.000 0.000 0.267 1044 L C -0.717 176.257 176.870 0.174 0.000 1.011 1044 L CA -1.270 53.632 54.840 0.104 0.000 0.818 1044 L CB 1.877 44.013 42.059 0.129 0.000 1.316 1044 L HN 0.963 nan 8.230 nan 0.000 0.432 1045 A N 0.416 123.307 122.820 0.118 0.000 2.455 1045 A HA 0.801 5.121 4.320 0.000 0.000 0.300 1045 A C -0.922 176.761 177.584 0.166 0.000 1.040 1045 A CA -0.407 51.747 52.037 0.194 0.000 0.697 1045 A CB 1.850 20.964 19.000 0.189 0.000 1.265 1045 A HN 0.573 nan 8.150 nan 0.000 0.407 1046 T N 1.633 116.324 114.554 0.228 0.000 2.848 1046 T HA 0.523 4.874 4.350 0.000 0.000 0.285 1046 T C -0.149 174.714 174.700 0.272 0.000 0.995 1046 T CA -0.288 61.937 62.100 0.207 0.000 0.970 1046 T CB 1.477 70.463 68.868 0.196 0.000 0.976 1046 T HN 0.525 nan 8.240 nan 0.000 0.441 1047 S N 2.982 118.799 115.700 0.195 0.000 2.452 1047 S HA 0.600 5.070 4.470 0.000 0.000 0.284 1047 S C -0.257 174.486 174.600 0.237 0.000 1.171 1047 S CA -0.583 57.733 58.200 0.193 0.000 1.064 1047 S CB -0.064 63.199 63.200 0.104 0.000 0.967 1047 S HN 0.500 nan 8.310 nan 0.000 0.484 1048 I N 3.097 123.881 120.570 0.357 0.000 2.571 1048 I HA 0.334 4.505 4.170 0.000 0.000 0.289 1048 I C -0.438 175.889 176.117 0.350 0.000 1.115 1048 I CA -0.758 60.736 61.300 0.322 0.000 1.045 1048 I CB 1.802 39.983 38.000 0.300 0.000 1.238 1048 I HN 0.465 nan 8.210 nan 0.000 0.424 1049 N N 4.412 123.238 118.700 0.210 0.000 2.735 1049 N HA -0.189 4.551 4.740 0.000 0.000 0.248 1049 N C 0.859 176.459 175.510 0.149 0.000 1.083 1049 N CA 1.491 54.646 53.050 0.175 0.000 0.703 1049 N CB -0.940 37.672 38.487 0.208 0.000 1.005 1049 N HN 1.217 nan 8.380 nan 0.000 0.550 1050 G N -2.810 106.057 108.800 0.110 0.000 2.148 1050 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 1050 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 1050 G C -0.098 174.810 174.900 0.013 0.000 0.981 1050 G CA 0.414 45.550 45.100 0.061 0.000 0.670 1050 G HN 0.560 nan 8.290 nan 0.000 0.528 1051 V N 0.628 120.519 119.914 -0.038 0.000 2.588 1051 V HA 0.669 4.790 4.120 0.000 0.000 0.304 1051 V C 0.031 175.911 176.094 -0.357 0.000 1.042 1051 V CA -0.976 61.138 62.300 -0.311 0.000 0.877 1051 V CB 1.858 33.242 31.823 -0.732 0.000 0.996 1051 V HN 0.399 nan 8.190 nan 0.000 0.425 1052 L N 5.360 126.459 121.223 -0.208 0.000 2.261 1052 L HA 0.515 4.856 4.340 0.000 0.000 0.289 1052 L C -0.967 175.912 176.870 0.015 0.000 1.059 1052 L CA 0.116 54.963 54.840 0.013 0.000 0.816 1052 L CB 0.218 42.368 42.059 0.152 0.000 1.191 1052 L HN 0.624 nan 8.230 nan 0.000 0.431 1053 W N 4.360 125.771 121.300 0.185 0.000 2.512 1053 W HA 0.730 5.389 4.660 -0.002 0.000 0.335 1053 W C 0.514 177.128 176.519 0.159 0.000 1.088 1053 W CA -0.350 57.070 57.345 0.125 0.000 1.236 1053 W CB 1.849 31.355 29.460 0.077 0.000 1.307 1053 W HN 0.542 nan 8.180 nan 0.000 0.567 1054 T N 0.064 114.836 114.554 0.363 0.000 2.671 1054 T HA 0.485 4.836 4.350 0.000 0.000 0.300 1054 T C -1.183 173.608 174.700 0.151 0.000 1.238 1054 T CA -0.707 61.570 62.100 0.295 0.000 1.020 1054 T CB 0.509 69.646 68.868 0.448 0.000 1.503 1054 T HN 0.368 nan 8.240 nan 0.000 0.497 1055 V N 1.904 121.831 119.914 0.021 0.000 2.607 1055 V HA 0.459 4.580 4.120 0.000 0.000 0.289 1055 V C 1.008 176.991 176.094 -0.186 0.000 1.053 1055 V CA -0.393 61.817 62.300 -0.150 0.000 0.996 1055 V CB 0.615 32.145 31.823 -0.489 0.000 0.995 1055 V HN 0.931 nan 8.190 nan 0.000 0.476 1056 Y N 4.050 124.258 120.300 -0.153 0.000 2.224 1056 Y HA -0.206 4.344 4.550 0.001 0.000 0.289 1056 Y C 2.554 178.378 175.900 -0.127 0.000 1.146 1056 Y CA 2.396 60.432 58.100 -0.105 0.000 1.182 1056 Y CB -0.218 38.218 38.460 -0.040 0.000 0.983 1056 Y HN 0.932 nan 8.280 nan 0.000 0.524 1057 H N -2.387 116.667 119.070 -0.026 0.000 2.521 1057 H HA 0.019 4.575 4.556 -0.000 0.000 0.286 1057 H C 1.954 177.099 175.328 -0.305 0.000 1.034 1057 H CA 1.099 57.078 56.048 -0.116 0.000 1.278 1057 H CB -0.440 29.277 29.762 -0.075 0.000 1.386 1057 H HN 0.460 nan 8.280 nan 0.000 0.567 1058 G N 0.457 108.768 108.800 -0.815 0.000 2.497 1058 G HA2 0.102 4.062 3.960 0.000 0.000 0.210 1058 G HA3 0.102 4.062 3.960 0.000 0.000 0.210 1058 G C 1.820 176.422 174.900 -0.497 0.000 1.177 1058 G CA 0.601 45.046 45.100 -1.092 0.000 0.822 1058 G HN 0.540 nan 8.290 nan 0.000 0.550 1059 A N -0.102 122.573 122.820 -0.243 0.000 2.081 1059 A HA 0.497 4.817 4.320 0.000 0.000 0.214 1059 A C 1.995 179.495 177.584 -0.139 0.000 1.158 1059 A CA 1.449 53.544 52.037 0.097 0.000 0.724 1059 A CB -0.748 18.438 19.000 0.310 0.000 0.826 1059 A HN 1.599 nan 8.150 nan 0.000 0.463 1060 G N -0.159 108.319 108.800 -0.536 0.000 2.614 1060 G HA2 -0.400 3.560 3.960 0.000 0.000 0.303 1060 G HA3 -0.400 3.560 3.960 0.000 0.000 0.303 1060 G C 0.946 175.570 174.900 -0.459 0.000 1.270 1060 G CA 1.819 46.380 45.100 -0.899 0.000 0.988 1060 G HN 1.351 nan 8.290 nan 0.000 0.551 1061 T N -0.970 113.495 114.554 -0.149 0.000 3.235 1061 T HA 0.446 4.796 4.350 0.000 0.000 0.251 1061 T C 1.011 175.755 174.700 0.074 0.000 1.060 1061 T CA 0.542 62.658 62.100 0.028 0.000 0.949 1061 T CB -0.043 68.877 68.868 0.088 0.000 1.020 1061 T HN 0.683 nan 8.240 nan 0.000 0.564 1062 R N 2.469 123.034 120.500 0.108 0.000 2.694 1062 R HA 0.354 4.694 4.340 0.000 0.000 0.268 1062 R C 0.863 177.367 176.300 0.341 0.000 1.061 1062 R CA -0.071 56.137 56.100 0.180 0.000 1.133 1062 R CB 0.365 30.769 30.300 0.174 0.000 1.020 1062 R HN 0.493 nan 8.270 nan 0.000 0.475 1063 T N -0.462 114.234 114.554 0.236 0.000 2.748 1063 T HA 0.268 4.618 4.350 0.000 0.000 0.304 1063 T C 0.500 175.223 174.700 0.038 0.000 1.041 1063 T CA -0.594 61.647 62.100 0.235 0.000 1.033 1063 T CB 0.729 69.644 68.868 0.079 0.000 0.995 1063 T HN 0.468 nan 8.240 nan 0.000 0.536 1064 I N 0.747 121.116 120.570 -0.335 0.000 2.474 1064 I HA 0.580 4.750 4.170 0.000 0.000 0.294 1064 I C 0.339 176.230 176.117 -0.375 0.000 1.005 1064 I CA -1.300 59.601 61.300 -0.665 0.000 1.113 1064 I CB 1.373 38.441 38.000 -1.552 0.000 1.289 1064 I HN 1.007 nan 8.210 nan 0.000 0.436 1065 A N 5.337 127.983 122.820 -0.291 0.000 2.477 1065 A HA 0.503 4.823 4.320 0.000 0.000 0.246 1065 A C -0.058 177.408 177.584 -0.196 0.000 1.078 1065 A CA 0.371 52.293 52.037 -0.191 0.000 0.770 1065 A CB 0.157 19.065 19.000 -0.153 0.000 1.011 1065 A HN 0.793 nan 8.150 nan 0.000 0.494 1066 S N 1.632 117.248 115.700 -0.140 0.000 2.638 1066 S HA 0.698 5.168 4.470 0.000 0.000 0.274 1066 S C -2.694 171.857 174.600 -0.082 0.000 1.157 1066 S CA -1.036 57.093 58.200 -0.118 0.000 0.826 1066 S CB 1.474 64.606 63.200 -0.114 0.000 1.139 1066 S HN 0.212 nan 8.310 nan 0.000 0.474 1067 P HA 0.086 nan 4.420 nan 0.000 0.225 1067 P C 0.418 177.692 177.300 -0.043 0.000 1.148 1067 P CA 1.047 64.116 63.100 -0.052 0.000 0.779 1067 P CB 0.024 31.698 31.700 -0.045 0.000 0.780 1068 K N -1.067 119.307 120.400 -0.044 0.000 2.399 1068 K HA 0.392 4.712 4.320 0.000 0.000 0.204 1068 K C 0.664 177.243 176.600 -0.036 0.000 1.023 1068 K CA 0.174 56.439 56.287 -0.035 0.000 1.127 1068 K CB 0.510 32.992 32.500 -0.031 0.000 0.856 1068 K HN 0.124 nan 8.250 nan 0.000 0.514 1069 G N 2.537 111.310 108.800 -0.045 0.000 2.462 1069 G HA2 -0.137 3.824 3.960 0.000 0.000 0.685 1069 G HA3 -0.137 3.824 3.960 0.000 0.000 0.685 1069 G C -3.157 171.710 174.900 -0.055 0.000 1.295 1069 G CA -1.261 43.813 45.100 -0.043 0.000 0.941 1069 G HN -0.147 nan 8.290 nan 0.000 0.554 1070 P HA 0.406 nan 4.420 nan 0.000 0.271 1070 P C -0.182 177.097 177.300 -0.034 0.000 1.220 1070 P CA 0.021 63.088 63.100 -0.054 0.000 0.768 1070 P CB 1.363 33.045 31.700 -0.030 0.000 0.848 1071 V N 4.756 124.640 119.914 -0.049 0.000 2.370 1071 V HA 0.176 4.296 4.120 0.000 0.000 0.283 1071 V C 0.718 176.890 176.094 0.129 0.000 1.023 1071 V CA -0.222 62.081 62.300 0.005 0.000 0.857 1071 V CB 1.395 33.196 31.823 -0.037 0.000 0.985 1071 V HN 0.529 nan 8.190 nan 0.000 0.443 1072 T N 5.040 119.669 114.554 0.125 0.000 2.926 1072 T HA 0.149 4.500 4.350 0.000 0.000 0.307 1072 T C 0.239 175.064 174.700 0.210 0.000 1.059 1072 T CA -0.169 62.024 62.100 0.155 0.000 1.122 1072 T CB 0.381 69.285 68.868 0.060 0.000 0.972 1072 T HN 0.688 nan 8.240 nan 0.000 0.545 1073 Q N 1.739 121.615 119.800 0.126 0.000 2.349 1073 Q HA 0.075 4.415 4.340 0.000 0.000 0.287 1073 Q C 1.151 177.038 176.000 -0.188 0.000 1.044 1073 Q CA 0.092 55.787 55.803 -0.180 0.000 0.918 1073 Q CB 0.458 28.997 28.738 -0.331 0.000 1.242 1073 Q HN 0.653 nan 8.270 nan 0.000 0.405 1074 M N 1.743 121.156 119.600 -0.312 0.000 2.466 1074 M HA 0.048 4.528 4.480 0.000 0.000 0.265 1074 M C -0.822 175.012 176.300 -0.777 0.000 1.122 1074 M CA 0.944 55.928 55.300 -0.527 0.000 1.157 1074 M CB 0.728 32.967 32.600 -0.601 0.000 1.352 1074 M HN 0.554 nan 8.290 nan 0.000 0.464 1075 Y N -0.937 119.267 120.300 -0.158 0.000 2.470 1075 Y HA 0.422 4.972 4.550 -0.001 0.000 0.341 1075 Y C -0.863 174.997 175.900 -0.066 0.000 1.021 1075 Y CA -1.266 56.797 58.100 -0.061 0.000 1.025 1075 Y CB 1.990 40.469 38.460 0.031 0.000 1.266 1075 Y HN -0.219 nan 8.280 nan 0.000 0.448 1076 T N 2.856 117.497 114.554 0.145 0.000 3.011 1076 T HA 0.330 4.680 4.350 0.000 0.000 0.303 1076 T C -1.444 173.294 174.700 0.064 0.000 0.997 1076 T CA -0.953 61.202 62.100 0.093 0.000 1.007 1076 T CB 1.057 69.965 68.868 0.068 0.000 1.017 1076 T HN 0.488 nan 8.240 nan 0.000 0.443 1077 N N 2.674 121.393 118.700 0.032 0.000 2.621 1077 N HA 0.138 4.878 4.740 0.000 0.000 0.271 1077 N C 0.612 176.032 175.510 -0.151 0.000 1.181 1077 N CA -0.357 52.664 53.050 -0.049 0.000 0.805 1077 N CB 1.844 40.328 38.487 -0.006 0.000 1.351 1077 N HN 0.394 nan 8.380 nan 0.000 0.539 1078 V N 2.565 122.265 119.914 -0.356 0.000 2.594 1078 V HA -0.126 3.994 4.120 0.000 0.000 0.253 1078 V C 1.184 177.127 176.094 -0.252 0.000 1.069 1078 V CA 1.887 63.848 62.300 -0.565 0.000 1.082 1078 V CB -0.015 31.304 31.823 -0.840 0.000 0.680 1078 V HN 0.530 nan 8.190 nan 0.000 0.469 1079 D N -0.071 120.227 120.400 -0.171 0.000 2.178 1079 D HA -0.122 4.518 4.640 0.000 0.000 0.202 1079 D C 2.027 178.278 176.300 -0.081 0.000 0.974 1079 D CA 1.188 55.123 54.000 -0.108 0.000 0.841 1079 D CB -0.076 40.671 40.800 -0.087 0.000 0.953 1079 D HN 0.498 nan 8.370 nan 0.000 0.478 1080 K N 0.308 120.664 120.400 -0.073 0.000 2.426 1080 K HA -0.033 4.287 4.320 0.000 0.000 0.193 1080 K C -0.042 176.540 176.600 -0.029 0.000 1.028 1080 K CA 0.040 56.293 56.287 -0.057 0.000 1.047 1080 K CB 0.512 32.974 32.500 -0.062 0.000 0.821 1080 K HN -0.163 nan 8.250 nan 0.000 0.513 1081 D N 0.875 121.267 120.400 -0.014 0.000 2.746 1081 D HA -0.177 4.463 4.640 0.000 0.000 0.236 1081 D C -1.507 174.846 176.300 0.088 0.000 1.129 1081 D CA 0.472 54.512 54.000 0.066 0.000 0.691 1081 D CB -0.947 39.910 40.800 0.096 0.000 1.077 1081 D HN 0.064 nan 8.370 nan 0.000 0.432 1082 L N 0.256 121.531 121.223 0.087 0.000 2.410 1082 L HA 0.761 5.101 4.340 0.000 0.000 0.270 1082 L C -0.818 176.152 176.870 0.167 0.000 0.983 1082 L CA -0.812 54.096 54.840 0.113 0.000 0.822 1082 L CB 2.030 44.122 42.059 0.054 0.000 1.285 1082 L HN 0.079 nan 8.230 nan 0.000 0.409 1083 V N 1.196 121.204 119.914 0.155 0.000 3.102 1083 V HA 1.111 5.231 4.120 0.000 0.000 0.312 1083 V C -0.479 175.591 176.094 -0.041 0.000 1.135 1083 V CA 0.020 62.325 62.300 0.008 0.000 1.022 1083 V CB 1.729 33.409 31.823 -0.238 0.000 1.056 1083 V HN 1.060 nan 8.190 nan 0.000 0.436 1084 G N 1.259 109.854 108.800 -0.341 0.000 2.753 1084 G HA2 0.600 4.560 3.960 0.000 0.000 0.297 1084 G HA3 0.600 4.560 3.960 0.000 0.000 0.297 1084 G C -1.605 172.945 174.900 -0.584 0.000 1.430 1084 G CA -0.582 44.204 45.100 -0.524 0.000 1.040 1084 G HN 0.778 nan 8.290 nan 0.000 0.530 1085 W N 0.640 121.819 121.300 -0.201 0.000 2.647 1085 W HA 0.466 5.127 4.660 0.002 0.000 0.353 1085 W C 0.323 176.718 176.519 -0.206 0.000 1.080 1085 W CA -0.884 56.359 57.345 -0.170 0.000 1.208 1085 W CB 1.686 31.080 29.460 -0.109 0.000 1.396 1085 W HN 0.567 nan 8.180 nan 0.000 0.573 1086 Q N 1.542 121.387 119.800 0.074 0.000 2.263 1086 Q HA 0.278 4.618 4.340 0.000 0.000 0.289 1086 Q C 0.250 176.261 176.000 0.019 0.000 1.061 1086 Q CA 0.025 55.831 55.803 0.005 0.000 0.927 1086 Q CB 0.746 29.481 28.738 -0.004 0.000 1.154 1086 Q HN 0.450 nan 8.270 nan 0.000 0.378 1087 A N 6.145 128.961 122.820 -0.006 0.000 2.565 1087 A HA 0.203 4.523 4.320 0.000 0.000 0.237 1087 A C -2.136 175.441 177.584 -0.011 0.000 1.053 1087 A CA -0.970 51.067 52.037 -0.000 0.000 0.755 1087 A CB -0.317 18.686 19.000 0.006 0.000 0.980 1087 A HN 0.639 nan 8.150 nan 0.000 0.506 1088 P HA 0.407 nan 4.420 nan 0.000 0.269 1088 P C 0.240 177.523 177.300 -0.029 0.000 1.209 1088 P CA 0.343 63.416 63.100 -0.044 0.000 0.776 1088 P CB 0.256 31.916 31.700 -0.067 0.000 0.876 1089 Q N 1.438 121.220 119.800 -0.030 0.000 2.283 1089 Q HA 0.355 4.695 4.340 0.000 0.000 0.301 1089 Q C 1.419 177.407 176.000 -0.021 0.000 1.063 1089 Q CA 0.520 56.310 55.803 -0.022 0.000 0.952 1089 Q CB -1.235 27.489 28.738 -0.023 0.000 1.166 1089 Q HN 0.970 nan 8.270 nan 0.000 0.381 1090 G N 0.604 109.396 108.800 -0.014 0.000 2.199 1090 G HA2 -0.205 3.755 3.960 0.000 0.000 0.254 1090 G HA3 -0.205 3.755 3.960 0.000 0.000 0.254 1090 G C 0.771 175.664 174.900 -0.011 0.000 0.982 1090 G CA 0.960 46.053 45.100 -0.013 0.000 0.632 1090 G HN 2.182 nan 8.290 nan 0.000 0.529 1091 S N -0.377 115.316 115.700 -0.011 0.000 2.614 1091 S HA 0.782 5.252 4.470 0.000 0.000 0.265 1091 S C 0.310 174.915 174.600 0.008 0.000 1.303 1091 S CA 0.999 59.196 58.200 -0.005 0.000 1.000 1091 S CB 1.572 64.769 63.200 -0.005 0.000 0.935 1091 S HN 1.832 nan 8.310 nan 0.000 0.551 1092 R N 0.752 121.261 120.500 0.014 0.000 2.670 1092 R HA 0.769 5.109 4.340 0.000 0.000 0.289 1092 R C -0.278 176.047 176.300 0.042 0.000 0.965 1092 R CA -0.814 55.301 56.100 0.024 0.000 0.899 1092 R CB 1.079 31.390 30.300 0.018 0.000 1.173 1092 R HN 0.788 nan 8.270 nan 0.000 0.456 1093 S N 1.217 116.950 115.700 0.054 0.000 2.525 1093 S HA 0.630 5.100 4.470 0.000 0.000 0.290 1093 S C 0.070 174.720 174.600 0.084 0.000 1.152 1093 S CA -0.523 57.725 58.200 0.079 0.000 1.072 1093 S CB 0.773 64.026 63.200 0.088 0.000 1.027 1093 S HN 0.502 nan 8.310 nan 0.000 0.500 1094 L N 2.245 123.528 121.223 0.101 0.000 2.453 1094 L HA 0.356 4.696 4.340 0.000 0.000 0.261 1094 L C 1.070 178.006 176.870 0.110 0.000 1.179 1094 L CA -0.376 54.528 54.840 0.106 0.000 0.813 1094 L CB 0.548 42.671 42.059 0.107 0.000 1.110 1094 L HN 0.619 nan 8.230 nan 0.000 0.466 1095 T N 0.174 114.803 114.554 0.125 0.000 2.829 1095 T HA 0.480 4.831 4.350 0.000 0.000 0.282 1095 T C -2.531 172.191 174.700 0.036 0.000 0.990 1095 T CA -2.106 60.032 62.100 0.064 0.000 1.028 1095 T CB 1.619 70.498 68.868 0.019 0.000 0.951 1095 T HN 0.246 nan 8.240 nan 0.000 0.460 1096 P HA 0.133 nan 4.420 nan 0.000 0.266 1096 P C 0.216 177.477 177.300 -0.066 0.000 1.195 1096 P CA -0.588 62.505 63.100 -0.013 0.000 0.768 1096 P CB 0.200 31.887 31.700 -0.021 0.000 0.838 1097 C N 3.612 122.915 119.300 0.005 0.000 2.632 1097 C HA 0.238 4.698 4.460 0.000 0.000 0.415 1097 C C 1.789 176.765 174.990 -0.023 0.000 1.332 1097 C CA 0.723 59.752 59.018 0.019 0.000 1.874 1097 C CB -1.224 26.571 27.740 0.091 0.000 2.596 1097 C HN 0.758 nan 8.230 nan 0.000 0.590 1098 T N 0.998 115.521 114.554 -0.051 0.000 3.084 1098 T HA 0.033 4.383 4.350 0.000 0.000 0.270 1098 T C 1.144 175.846 174.700 0.004 0.000 1.008 1098 T CA 0.511 62.593 62.100 -0.031 0.000 0.900 1098 T CB -0.695 68.137 68.868 -0.059 0.000 1.084 1098 T HN 0.971 nan 8.240 nan 0.000 0.538 1099 C N 0.423 119.745 119.300 0.037 0.000 2.673 1099 C HA 0.641 5.101 4.460 0.000 0.000 0.264 1099 C C 2.289 177.304 174.990 0.042 0.000 1.304 1099 C CA 0.005 59.053 59.018 0.051 0.000 1.727 1099 C CB -1.384 26.409 27.740 0.088 0.000 1.932 1099 C HN 0.853 nan 8.230 nan 0.000 0.563 1100 G N 1.675 110.499 108.800 0.040 0.000 2.225 1100 G HA2 -0.241 3.719 3.960 0.000 0.000 0.267 1100 G HA3 -0.241 3.719 3.960 0.000 0.000 0.267 1100 G C 0.188 175.110 174.900 0.036 0.000 1.024 1100 G CA 0.755 45.876 45.100 0.035 0.000 0.784 1100 G HN 1.068 nan 8.290 nan 0.000 0.507 1101 S N -1.031 114.695 115.700 0.043 0.000 2.579 1101 S HA 0.500 4.970 4.470 0.000 0.000 0.275 1101 S C 1.605 176.221 174.600 0.026 0.000 1.345 1101 S CA 0.682 58.906 58.200 0.039 0.000 1.031 1101 S CB 1.032 64.265 63.200 0.055 0.000 0.892 1101 S HN 0.482 nan 8.310 nan 0.000 0.529 1102 S N 1.695 117.405 115.700 0.016 0.000 2.517 1102 S HA 0.146 4.616 4.470 0.000 0.000 0.214 1102 S C -0.402 174.177 174.600 -0.036 0.000 0.991 1102 S CA -0.144 58.057 58.200 0.001 0.000 0.906 1102 S CB -0.006 63.197 63.200 0.005 0.000 0.789 1102 S HN 0.698 nan 8.310 nan 0.000 0.513 1103 D N 2.194 122.572 120.400 -0.037 0.000 2.380 1103 D HA 0.358 4.999 4.640 0.000 0.000 0.230 1103 D C -0.331 175.860 176.300 -0.182 0.000 1.154 1103 D CA 0.124 54.053 54.000 -0.117 0.000 0.859 1103 D CB 0.700 41.483 40.800 -0.028 0.000 1.045 1103 D HN 0.236 nan 8.370 nan 0.000 0.495 1104 L N 1.699 122.714 121.223 -0.346 0.000 2.304 1104 L HA 0.546 4.886 4.340 0.000 0.000 0.268 1104 L C -0.793 175.691 176.870 -0.643 0.000 1.010 1104 L CA -1.095 53.565 54.840 -0.301 0.000 0.813 1104 L CB 1.148 43.069 42.059 -0.230 0.000 1.315 1104 L HN 0.251 nan 8.230 nan 0.000 0.445 1105 Y N 1.068 121.316 120.300 -0.086 0.000 2.332 1105 Y HA 0.382 4.932 4.550 0.000 0.000 0.325 1105 Y C -0.716 175.132 175.900 -0.087 0.000 1.054 1105 Y CA -0.600 57.458 58.100 -0.070 0.000 1.119 1105 Y CB 1.899 40.329 38.460 -0.051 0.000 1.168 1105 Y HN 0.225 nan 8.280 nan 0.000 0.439 1106 L N 4.688 125.910 121.223 -0.003 0.000 2.275 1106 L HA 0.702 5.042 4.340 0.000 0.000 0.288 1106 L C -1.030 175.828 176.870 -0.021 0.000 1.046 1106 L CA -0.664 54.135 54.840 -0.068 0.000 0.805 1106 L CB 1.085 43.027 42.059 -0.195 0.000 1.193 1106 L HN 0.413 nan 8.230 nan 0.000 0.426 1107 V N 4.551 124.457 119.914 -0.012 0.000 2.383 1107 V HA 0.489 4.609 4.120 0.000 0.000 0.275 1107 V C 0.614 176.696 176.094 -0.020 0.000 1.036 1107 V CA -0.247 62.054 62.300 0.001 0.000 0.889 1107 V CB 1.244 33.074 31.823 0.012 0.000 0.985 1107 V HN 0.951 nan 8.190 nan 0.000 0.459 1108 T N 2.144 116.676 114.554 -0.037 0.000 2.912 1108 T HA 0.358 4.708 4.350 0.000 0.000 0.280 1108 T C 1.150 175.792 174.700 -0.096 0.000 0.989 1108 T CA -0.565 61.487 62.100 -0.080 0.000 0.995 1108 T CB 1.055 69.830 68.868 -0.155 0.000 1.077 1108 T HN 0.729 nan 8.240 nan 0.000 0.531 1109 R N -0.195 120.197 120.500 -0.180 0.000 2.237 1109 R HA -0.046 4.294 4.340 0.000 0.000 0.219 1109 R C 0.919 177.045 176.300 -0.291 0.000 1.080 1109 R CA 0.975 56.936 56.100 -0.232 0.000 0.995 1109 R CB -0.545 29.585 30.300 -0.282 0.000 0.875 1109 R HN 0.674 nan 8.270 nan 0.000 0.462 1110 H N 0.532 119.561 119.070 -0.068 0.000 2.526 1110 H HA 0.321 4.878 4.556 0.001 0.000 0.274 1110 H C 0.846 176.158 175.328 -0.028 0.000 0.999 1110 H CA 0.285 56.297 56.048 -0.060 0.000 1.157 1110 H CB 0.821 30.515 29.762 -0.114 0.000 1.407 1110 H HN 0.416 nan 8.280 nan 0.000 0.568 1111 A N 0.955 123.800 122.820 0.041 0.000 2.905 1111 A HA -0.195 4.125 4.320 0.000 0.000 0.260 1111 A C -0.223 177.398 177.584 0.061 0.000 1.398 1111 A CA 0.745 52.807 52.037 0.041 0.000 0.840 1111 A CB -1.839 17.196 19.000 0.058 0.000 1.059 1111 A HN 0.337 nan 8.150 nan 0.000 0.647 1112 D N -0.567 119.868 120.400 0.058 0.000 2.304 1112 D HA 0.464 5.104 4.640 0.000 0.000 0.247 1112 D C 0.086 176.434 176.300 0.079 0.000 1.089 1112 D CA 0.136 54.191 54.000 0.093 0.000 0.910 1112 D CB 1.540 42.427 40.800 0.144 0.000 1.199 1112 D HN 0.229 nan 8.370 nan 0.000 0.426 1113 V N 3.406 123.379 119.914 0.099 0.000 2.350 1113 V HA 0.328 4.448 4.120 0.000 0.000 0.285 1113 V C 0.248 176.428 176.094 0.142 0.000 1.014 1113 V CA -0.605 61.759 62.300 0.107 0.000 0.831 1113 V CB 1.077 32.953 31.823 0.089 0.000 1.000 1113 V HN 0.343 nan 8.190 nan 0.000 0.433 1114 I N 7.554 128.195 120.570 0.117 0.000 2.362 1114 I HA 0.396 4.566 4.170 0.000 0.000 0.289 1114 I C -2.403 173.716 176.117 0.005 0.000 0.994 1114 I CA -2.170 59.174 61.300 0.074 0.000 1.158 1114 I CB 2.528 40.557 38.000 0.048 0.000 1.315 1114 I HN 0.387 nan 8.210 nan 0.000 0.451 1115 P HA 0.168 nan 4.420 nan 0.000 0.271 1115 P C -0.860 176.308 177.300 -0.221 0.000 1.216 1115 P CA -0.079 62.875 63.100 -0.242 0.000 0.771 1115 P CB 0.927 32.537 31.700 -0.151 0.000 0.864 1116 V N 4.150 123.878 119.914 -0.309 0.000 2.686 1116 V HA 0.420 4.540 4.120 0.000 0.000 0.306 1116 V C 0.039 176.026 176.094 -0.178 0.000 1.065 1116 V CA -0.795 61.395 62.300 -0.185 0.000 0.894 1116 V CB 2.284 34.016 31.823 -0.152 0.000 1.004 1116 V HN 0.353 nan 8.190 nan 0.000 0.424 1117 R N 3.583 124.026 120.500 -0.096 0.000 2.221 1117 R HA 0.403 4.743 4.340 0.000 0.000 0.327 1117 R C 0.040 176.336 176.300 -0.007 0.000 1.033 1117 R CA -0.321 55.741 56.100 -0.063 0.000 0.887 1117 R CB 0.511 30.786 30.300 -0.042 0.000 1.057 1117 R HN 0.711 nan 8.270 nan 0.000 0.455 1118 R N 3.364 123.868 120.500 0.008 0.000 2.489 1118 R HA 0.057 4.397 4.340 0.000 0.000 0.287 1118 R C 0.061 176.403 176.300 0.071 0.000 1.053 1118 R CA 0.199 56.350 56.100 0.085 0.000 1.036 1118 R CB 0.562 30.917 30.300 0.092 0.000 0.966 1118 R HN 0.616 nan 8.270 nan 0.000 0.432 1119 R N 2.158 122.710 120.500 0.087 0.000 2.419 1119 R HA 0.243 4.583 4.340 0.000 0.000 0.235 1119 R C 0.459 176.777 176.300 0.029 0.000 0.899 1119 R CA 0.369 56.496 56.100 0.045 0.000 1.048 1119 R CB 1.607 31.927 30.300 0.033 0.000 1.182 1119 R HN 0.809 nan 8.270 nan 0.000 0.544 1120 G N -0.288 108.534 108.800 0.036 0.000 2.664 1120 G HA2 0.094 4.054 3.960 0.000 0.000 0.303 1120 G HA3 0.094 4.054 3.960 0.000 0.000 0.303 1120 G C -0.591 174.308 174.900 -0.002 0.000 1.243 1120 G CA -0.378 44.721 45.100 -0.001 0.000 0.826 1120 G HN -0.207 nan 8.290 nan 0.000 0.498 1121 D N -0.091 120.275 120.400 -0.057 0.000 2.178 1121 D HA -0.019 4.621 4.640 0.000 0.000 0.202 1121 D C 2.221 178.361 176.300 -0.266 0.000 0.974 1121 D CA 2.028 55.986 54.000 -0.070 0.000 0.841 1121 D CB 0.209 40.965 40.800 -0.073 0.000 0.953 1121 D HN 0.399 nan 8.370 nan 0.000 0.478 1122 S N -1.464 113.941 115.700 -0.491 0.000 2.937 1122 S HA 0.290 4.760 4.470 0.000 0.000 0.252 1122 S C 0.481 174.444 174.600 -1.063 0.000 1.022 1122 S CA -0.670 56.897 58.200 -1.056 0.000 1.079 1122 S CB 1.240 64.113 63.200 -0.545 0.000 1.035 1122 S HN -0.134 nan 8.310 nan 0.000 0.594 1123 R N 0.623 120.800 120.500 -0.537 0.000 2.686 1123 R HA 0.744 5.084 4.340 0.000 0.000 0.283 1123 R C -0.602 175.835 176.300 0.228 0.000 0.978 1123 R CA -0.141 55.903 56.100 -0.094 0.000 0.897 1123 R CB 1.973 32.242 30.300 -0.050 0.000 1.192 1123 R HN 0.388 nan 8.270 nan 0.000 0.457 1124 G N 0.301 109.275 108.800 0.290 0.000 2.620 1124 G HA2 0.396 4.356 3.960 0.000 0.000 0.301 1124 G HA3 0.396 4.356 3.960 0.000 0.000 0.301 1124 G C -0.985 173.977 174.900 0.104 0.000 1.347 1124 G CA -0.436 44.788 45.100 0.206 0.000 0.971 1124 G HN 0.489 nan 8.290 nan 0.000 0.488 1125 S N 0.933 116.662 115.700 0.048 0.000 2.508 1125 S HA 0.640 5.110 4.470 0.000 0.000 0.284 1125 S C 0.043 174.639 174.600 -0.006 0.000 1.192 1125 S CA -0.749 57.464 58.200 0.022 0.000 1.070 1125 S CB 1.399 64.606 63.200 0.011 0.000 1.004 1125 S HN 0.530 nan 8.310 nan 0.000 0.493 1126 L N 2.947 124.165 121.223 -0.008 0.000 2.416 1126 L HA 0.150 4.490 4.340 0.000 0.000 0.272 1126 L C 0.964 177.812 176.870 -0.037 0.000 1.161 1126 L CA -0.724 54.097 54.840 -0.031 0.000 0.845 1126 L CB 0.193 42.236 42.059 -0.025 0.000 1.119 1126 L HN 0.639 nan 8.230 nan 0.000 0.464 1127 L N 1.544 122.735 121.223 -0.052 0.000 2.156 1127 L HA -0.010 4.330 4.340 0.000 0.000 0.208 1127 L C 0.753 177.600 176.870 -0.038 0.000 1.095 1127 L CA 1.265 56.078 54.840 -0.045 0.000 0.770 1127 L CB -0.278 41.749 42.059 -0.054 0.000 0.914 1127 L HN 0.531 nan 8.230 nan 0.000 0.439 1128 S N -0.661 115.011 115.700 -0.046 0.000 2.659 1128 S HA 0.491 4.961 4.470 0.000 0.000 0.312 1128 S C -2.357 172.205 174.600 -0.063 0.000 1.114 1128 S CA -1.069 57.099 58.200 -0.053 0.000 1.063 1128 S CB 1.781 64.943 63.200 -0.063 0.000 0.996 1128 S HN -0.113 nan 8.310 nan 0.000 0.478 1129 P HA 0.322 nan 4.420 nan 0.000 0.270 1129 P C -0.357 176.891 177.300 -0.086 0.000 1.223 1129 P CA -0.406 62.665 63.100 -0.049 0.000 0.785 1129 P CB 0.567 32.250 31.700 -0.029 0.000 0.923 1130 R N 1.467 121.919 120.500 -0.080 0.000 2.808 1130 R HA 0.482 4.823 4.340 0.000 0.000 0.272 1130 R C -2.747 173.537 176.300 -0.027 0.000 0.995 1130 R CA -2.281 53.741 56.100 -0.130 0.000 0.917 1130 R CB 0.946 31.111 30.300 -0.225 0.000 1.217 1130 R HN 0.254 nan 8.270 nan 0.000 0.471 1131 P HA 0.139 nan 4.420 nan 0.000 0.266 1131 P C 0.941 178.312 177.300 0.119 0.000 1.195 1131 P CA 0.040 63.175 63.100 0.058 0.000 0.768 1131 P CB 0.494 32.238 31.700 0.073 0.000 0.838 1132 I N 1.525 122.160 120.570 0.108 0.000 2.248 1132 I HA -0.327 3.843 4.170 0.000 0.000 0.248 1132 I C 2.237 178.455 176.117 0.167 0.000 1.107 1132 I CA 2.198 63.578 61.300 0.134 0.000 1.373 1132 I CB -0.552 37.508 38.000 0.100 0.000 1.055 1132 I HN 0.429 nan 8.210 nan 0.000 0.418 1133 S N 0.051 115.843 115.700 0.154 0.000 2.419 1133 S HA -0.298 4.172 4.470 0.000 0.000 0.235 1133 S C 2.046 176.773 174.600 0.212 0.000 1.019 1133 S CA 1.063 59.359 58.200 0.159 0.000 0.982 1133 S CB -0.907 62.373 63.200 0.133 0.000 0.789 1133 S HN 0.546 nan 8.310 nan 0.000 0.490 1134 Y N 1.870 122.229 120.300 0.100 0.000 2.274 1134 Y HA 0.122 4.673 4.550 0.000 0.000 0.290 1134 Y C 1.859 177.837 175.900 0.131 0.000 1.145 1134 Y CA 1.318 59.487 58.100 0.114 0.000 1.203 1134 Y CB -0.157 38.347 38.460 0.074 0.000 0.984 1134 Y HN 0.264 nan 8.280 nan 0.000 0.533 1135 L N -0.142 121.215 121.223 0.223 0.000 2.529 1135 L HA 0.036 4.376 4.340 0.000 0.000 0.223 1135 L C 0.980 177.988 176.870 0.229 0.000 1.113 1135 L CA 0.026 54.984 54.840 0.197 0.000 0.861 1135 L CB -0.206 42.023 42.059 0.284 0.000 1.012 1135 L HN -0.144 nan 8.230 nan 0.000 0.461 1136 K N 1.410 121.914 120.400 0.173 0.000 2.491 1136 K HA 0.039 4.359 4.320 0.000 0.000 0.279 1136 K C 1.021 177.689 176.600 0.113 0.000 1.026 1136 K CA 1.043 57.418 56.287 0.147 0.000 1.070 1136 K CB 0.265 32.839 32.500 0.123 0.000 0.887 1136 K HN 0.269 nan 8.250 nan 0.000 0.481 1137 G N 2.686 111.570 108.800 0.140 0.000 2.159 1137 G HA2 -0.243 3.717 3.960 0.000 0.000 0.256 1137 G HA3 -0.243 3.717 3.960 0.000 0.000 0.256 1137 G C 0.542 175.525 174.900 0.140 0.000 0.977 1137 G CA 0.521 45.701 45.100 0.134 0.000 0.652 1137 G HN 0.599 nan 8.290 nan 0.000 0.531 1138 S N -0.141 115.685 115.700 0.210 0.000 2.524 1138 S HA 0.575 5.045 4.470 0.000 0.000 0.215 1138 S C 1.459 176.320 174.600 0.435 0.000 0.986 1138 S CA 0.687 59.053 58.200 0.277 0.000 0.911 1138 S CB 0.412 63.757 63.200 0.241 0.000 0.805 1138 S HN 1.562 nan 8.310 nan 0.000 0.501 1139 A N 0.918 123.902 122.820 0.273 0.000 2.540 1139 A HA 0.462 4.782 4.320 0.000 0.000 0.239 1139 A C 1.507 179.193 177.584 0.170 0.000 1.061 1139 A CA 0.731 52.797 52.037 0.049 0.000 0.758 1139 A CB -0.603 18.358 19.000 -0.065 0.000 0.991 1139 A HN 0.946 nan 8.150 nan 0.000 0.502 1140 G N 1.342 110.237 108.800 0.158 0.000 2.213 1140 G HA2 0.016 3.976 3.960 0.000 0.000 0.236 1140 G HA3 0.016 3.976 3.960 0.000 0.000 0.236 1140 G C 0.903 175.940 174.900 0.229 0.000 0.991 1140 G CA 0.395 45.626 45.100 0.219 0.000 0.629 1140 G HN 1.947 nan 8.290 nan 0.000 0.517 1141 G N 0.598 109.548 108.800 0.251 0.000 2.562 1141 G HA2 0.656 4.617 3.960 0.000 0.000 0.275 1141 G HA3 0.656 4.617 3.960 0.000 0.000 0.275 1141 G C -2.203 172.806 174.900 0.181 0.000 1.196 1141 G CA -0.497 44.722 45.100 0.198 0.000 0.908 1141 G HN 0.303 nan 8.290 nan 0.000 0.524 1142 P HA 0.322 nan 4.420 nan 0.000 0.286 1142 P C -0.758 176.557 177.300 0.025 0.000 1.261 1142 P CA -0.550 62.594 63.100 0.073 0.000 0.821 1142 P CB 1.877 33.611 31.700 0.057 0.000 1.013 1143 L N 3.586 124.785 121.223 -0.039 0.000 2.282 1143 L HA 0.467 4.807 4.340 0.000 0.000 0.288 1143 L C 0.440 177.262 176.870 -0.081 0.000 1.033 1143 L CA -0.464 54.300 54.840 -0.126 0.000 0.807 1143 L CB 0.705 42.545 42.059 -0.365 0.000 1.209 1143 L HN 0.347 nan 8.230 nan 0.000 0.423 1144 L N 2.839 124.057 121.223 -0.008 0.000 2.333 1144 L HA 0.560 4.901 4.340 0.000 0.000 0.269 1144 L C 0.445 177.372 176.870 0.094 0.000 1.010 1144 L CA -0.779 54.084 54.840 0.039 0.000 0.818 1144 L CB 2.278 44.362 42.059 0.041 0.000 1.306 1144 L HN 0.705 nan 8.230 nan 0.000 0.430 1145 C N -0.094 119.255 119.300 0.080 0.000 2.470 1145 C HA 0.414 4.874 4.460 0.000 0.000 0.350 1145 C C -1.166 173.893 174.990 0.114 0.000 1.341 1145 C CA -1.153 57.933 59.018 0.112 0.000 2.440 1145 C CB 0.774 28.573 27.740 0.098 0.000 2.295 1145 C HN 0.658 nan 8.230 nan 0.000 0.645 1146 P HA 0.012 nan 4.420 nan 0.000 0.219 1146 P C 1.125 178.360 177.300 -0.108 0.000 1.146 1146 P CA 2.448 65.568 63.100 0.033 0.000 0.808 1146 P CB -0.132 31.621 31.700 0.088 0.000 0.779 1147 A N -1.200 121.548 122.820 -0.121 0.000 2.337 1147 A HA 0.499 4.819 4.320 0.000 0.000 0.227 1147 A C 1.533 178.857 177.584 -0.433 0.000 1.259 1147 A CA 0.528 52.414 52.037 -0.252 0.000 0.870 1147 A CB -1.147 17.713 19.000 -0.232 0.000 0.927 1147 A HN 0.228 nan 8.150 nan 0.000 0.497 1148 G N -0.889 107.734 108.800 -0.294 0.000 2.143 1148 G HA2 -0.251 3.709 3.960 0.000 0.000 0.249 1148 G HA3 -0.251 3.709 3.960 0.000 0.000 0.249 1148 G C -0.027 174.761 174.900 -0.186 0.000 0.981 1148 G CA 0.457 45.419 45.100 -0.229 0.000 0.665 1148 G HN 0.797 nan 8.290 nan 0.000 0.528 1149 H N 0.235 119.309 119.070 0.007 0.000 2.482 1149 H HA 0.634 5.190 4.556 0.000 0.000 0.344 1149 H C 0.783 176.115 175.328 0.007 0.000 1.151 1149 H CA -0.230 55.824 56.048 0.010 0.000 1.300 1149 H CB 1.351 31.120 29.762 0.011 0.000 1.494 1149 H HN 0.491 nan 8.280 nan 0.000 0.542 1150 A N 2.034 124.943 122.820 0.147 0.000 2.409 1150 A HA 0.220 4.540 4.320 0.000 0.000 0.267 1150 A C 0.726 178.330 177.584 0.032 0.000 1.127 1150 A CA -0.440 51.636 52.037 0.065 0.000 0.795 1150 A CB 0.121 19.156 19.000 0.058 0.000 1.061 1150 A HN 0.620 nan 8.150 nan 0.000 0.502 1151 V N 2.481 122.384 119.914 -0.019 0.000 3.263 1151 V HA 0.400 4.520 4.120 0.000 0.000 0.248 1151 V C 1.255 177.309 176.094 -0.066 0.000 1.145 1151 V CA 1.280 63.550 62.300 -0.051 0.000 1.107 1151 V CB -0.181 31.576 31.823 -0.110 0.000 0.797 1151 V HN 1.203 nan 8.190 nan 0.000 0.467 1152 G N -0.527 108.210 108.800 -0.105 0.000 2.495 1152 G HA2 0.518 4.478 3.960 0.000 0.000 0.294 1152 G HA3 0.518 4.478 3.960 0.000 0.000 0.294 1152 G C -2.063 172.851 174.900 0.024 0.000 1.397 1152 G CA -0.522 44.579 45.100 0.001 0.000 0.790 1152 G HN -0.165 nan 8.290 nan 0.000 0.486 1153 I N 1.037 121.678 120.570 0.118 0.000 2.362 1153 I HA 0.356 4.526 4.170 0.000 0.000 0.289 1153 I C -0.377 175.895 176.117 0.258 0.000 0.994 1153 I CA -1.061 60.327 61.300 0.148 0.000 1.158 1153 I CB 1.208 39.261 38.000 0.088 0.000 1.315 1153 I HN 0.457 nan 8.210 nan 0.000 0.451 1154 F N 7.185 127.206 119.950 0.120 0.000 2.538 1154 F HA 0.179 4.707 4.527 0.001 0.000 0.371 1154 F C 1.218 177.113 175.800 0.158 0.000 1.087 1154 F CA 0.549 58.640 58.000 0.152 0.000 1.250 1154 F CB 0.632 39.697 39.000 0.109 0.000 1.110 1154 F HN 0.525 nan 8.300 nan 0.000 0.570 1155 R N 3.296 123.565 120.500 -0.384 0.000 2.144 1155 R HA 0.558 4.898 4.340 0.000 0.000 0.195 1155 R C -0.670 175.298 176.300 -0.553 0.000 1.077 1155 R CA 0.556 56.465 56.100 -0.318 0.000 1.120 1155 R CB 0.361 30.607 30.300 -0.091 0.000 1.060 1155 R HN 0.659 nan 8.270 nan 0.000 0.520 1156 A N 0.133 122.611 122.820 -0.570 0.000 2.594 1156 A HA 0.668 4.988 4.320 0.000 0.000 0.296 1156 A C -1.549 176.078 177.584 0.073 0.000 1.061 1156 A CA -0.493 51.374 52.037 -0.284 0.000 0.689 1156 A CB 1.363 20.267 19.000 -0.159 0.000 1.280 1156 A HN 0.252 nan 8.150 nan 0.000 0.406 1157 A N 0.651 123.584 122.820 0.188 0.000 2.354 1157 A HA 0.634 4.954 4.320 0.000 0.000 0.269 1157 A C -0.249 177.413 177.584 0.130 0.000 1.109 1157 A CA -0.266 51.931 52.037 0.266 0.000 0.800 1157 A CB 0.342 19.496 19.000 0.256 0.000 1.045 1157 A HN 1.494 nan 8.150 nan 0.000 0.489 1158 V N 2.659 122.644 119.914 0.119 0.000 2.384 1158 V HA 0.600 4.720 4.120 0.000 0.000 0.287 1158 V C 0.290 176.418 176.094 0.058 0.000 1.020 1158 V CA 0.076 62.416 62.300 0.067 0.000 0.850 1158 V CB 0.820 32.676 31.823 0.056 0.000 0.987 1158 V HN 1.133 nan 8.190 nan 0.000 0.436 1159 S N 2.988 118.713 115.700 0.042 0.000 2.627 1159 S HA 0.823 5.293 4.470 0.000 0.000 0.283 1159 S C -0.659 173.955 174.600 0.023 0.000 1.127 1159 S CA -0.733 57.489 58.200 0.037 0.000 0.863 1159 S CB 2.487 65.713 63.200 0.044 0.000 1.121 1159 S HN 0.532 nan 8.310 nan 0.000 0.479 1160 T N 1.979 116.545 114.554 0.020 0.000 2.881 1160 T HA 0.585 4.935 4.350 0.000 0.000 0.291 1160 T C -0.504 174.204 174.700 0.014 0.000 0.990 1160 T CA -0.775 61.333 62.100 0.014 0.000 0.976 1160 T CB 1.015 69.889 68.868 0.010 0.000 0.970 1160 T HN 0.799 nan 8.240 nan 0.000 0.438 1161 R N 1.792 122.300 120.500 0.013 0.000 3.531 1161 R HA -0.219 4.121 4.340 0.000 0.000 0.280 1161 R C 1.121 177.431 176.300 0.017 0.000 1.130 1161 R CA 0.673 56.780 56.100 0.013 0.000 0.757 1161 R CB -2.175 28.131 30.300 0.009 0.000 1.218 1161 R HN 1.328 nan 8.270 nan 0.000 0.454 1162 G N -1.337 107.476 108.800 0.022 0.000 2.162 1162 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 1162 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 1162 G C 0.137 175.057 174.900 0.033 0.000 0.976 1162 G CA 0.193 45.311 45.100 0.030 0.000 0.655 1162 G HN 0.294 nan 8.290 nan 0.000 0.533 1163 V N 1.024 120.953 119.914 0.026 0.000 2.347 1163 V HA 0.748 4.868 4.120 0.000 0.000 0.280 1163 V C 0.784 176.896 176.094 0.030 0.000 1.021 1163 V CA -0.529 61.785 62.300 0.022 0.000 0.847 1163 V CB 1.326 33.155 31.823 0.009 0.000 0.990 1163 V HN 1.062 nan 8.190 nan 0.000 0.444 1164 A N 4.414 127.258 122.820 0.041 0.000 2.451 1164 A HA 0.403 4.723 4.320 0.000 0.000 0.266 1164 A C 0.893 178.496 177.584 0.032 0.000 1.119 1164 A CA -0.045 52.024 52.037 0.054 0.000 0.786 1164 A CB 0.144 19.195 19.000 0.085 0.000 1.061 1164 A HN 0.932 nan 8.150 nan 0.000 0.503 1165 K N 0.869 121.289 120.400 0.034 0.000 2.391 1165 K HA 0.434 4.754 4.320 0.000 0.000 0.197 1165 K C 0.324 176.942 176.600 0.030 0.000 1.087 1165 K CA 0.886 57.186 56.287 0.021 0.000 1.012 1165 K CB 0.656 33.164 32.500 0.015 0.000 0.925 1165 K HN 0.850 nan 8.250 nan 0.000 0.547 1166 A N 0.403 123.255 122.820 0.054 0.000 2.602 1166 A HA 0.624 4.944 4.320 0.000 0.000 0.290 1166 A C -1.509 176.151 177.584 0.127 0.000 1.114 1166 A CA -0.750 51.331 52.037 0.072 0.000 0.683 1166 A CB 1.348 20.385 19.000 0.062 0.000 1.281 1166 A HN -0.060 nan 8.150 nan 0.000 0.416 1167 V N -1.433 118.587 119.914 0.176 0.000 2.876 1167 V HA 0.800 4.920 4.120 0.000 0.000 0.312 1167 V C -1.516 174.767 176.094 0.316 0.000 1.085 1167 V CA -0.859 61.631 62.300 0.316 0.000 0.945 1167 V CB 1.982 33.995 31.823 0.315 0.000 1.017 1167 V HN 0.694 nan 8.190 nan 0.000 0.428 1168 D N 3.393 123.966 120.400 0.289 0.000 2.192 1168 D HA 0.762 5.402 4.640 0.000 0.000 0.246 1168 D C -0.668 175.772 176.300 0.233 0.000 1.042 1168 D CA 0.253 54.320 54.000 0.112 0.000 0.847 1168 D CB 1.868 42.668 40.800 -0.001 0.000 1.186 1168 D HN 0.701 nan 8.370 nan 0.000 0.461 1169 F N -0.740 119.259 119.950 0.081 0.000 2.626 1169 F HA 0.607 5.134 4.527 0.000 0.000 0.311 1169 F C -0.975 174.831 175.800 0.011 0.000 1.088 1169 F CA -1.330 56.717 58.000 0.078 0.000 0.949 1169 F CB 0.780 39.855 39.000 0.125 0.000 1.322 1169 F HN 0.054 nan 8.300 nan 0.000 0.461 1170 I N 3.695 124.385 120.570 0.200 0.000 2.312 1170 I HA 0.336 4.506 4.170 0.000 0.000 0.291 1170 I C -2.265 173.945 176.117 0.154 0.000 1.031 1170 I CA -2.019 59.311 61.300 0.049 0.000 1.293 1170 I CB 1.060 39.049 38.000 -0.018 0.000 1.403 1170 I HN 0.322 nan 8.210 nan 0.000 0.484 1171 P HA -0.011 nan 4.420 nan 0.000 0.271 1171 P C 0.866 178.166 177.300 -0.000 0.000 1.218 1171 P CA -0.145 63.054 63.100 0.166 0.000 0.780 1171 P CB 1.418 33.169 31.700 0.085 0.000 0.901 1172 V N 2.178 122.089 119.914 -0.005 0.000 2.469 1172 V HA -0.257 3.863 4.120 0.000 0.000 0.251 1172 V C 1.843 177.865 176.094 -0.120 0.000 1.064 1172 V CA 2.115 64.355 62.300 -0.099 0.000 1.066 1172 V CB -1.064 30.726 31.823 -0.056 0.000 0.667 1172 V HN 0.453 nan 8.190 nan 0.000 0.461 1173 E N -0.100 120.059 120.200 -0.069 0.000 2.204 1173 E HA -0.169 4.181 4.350 0.000 0.000 0.195 1173 E C 2.390 178.927 176.600 -0.105 0.000 0.990 1173 E CA 1.469 57.827 56.400 -0.069 0.000 0.821 1173 E CB -0.411 29.266 29.700 -0.039 0.000 0.750 1173 E HN 0.603 nan 8.360 nan 0.000 0.477 1174 S N -0.532 115.089 115.700 -0.132 0.000 2.414 1174 S HA 0.019 4.489 4.470 0.000 0.000 0.227 1174 S C 1.681 176.123 174.600 -0.264 0.000 1.022 1174 S CA 0.358 58.462 58.200 -0.161 0.000 0.958 1174 S CB -0.062 63.051 63.200 -0.144 0.000 0.797 1174 S HN 0.167 nan 8.310 nan 0.000 0.493 1175 L N 1.251 122.234 121.223 -0.400 0.000 2.056 1175 L HA -0.024 4.316 4.340 0.000 0.000 0.207 1175 L C 3.194 179.859 176.870 -0.342 0.000 1.078 1175 L CA 1.813 56.243 54.840 -0.683 0.000 0.749 1175 L CB -1.408 40.034 42.059 -1.029 0.000 0.901 1175 L HN 0.490 nan 8.230 nan 0.000 0.433 1176 E N -0.039 120.044 120.200 -0.194 0.000 2.058 1176 E HA -0.285 4.065 4.350 0.000 0.000 0.194 1176 E C 2.213 178.766 176.600 -0.077 0.000 0.997 1176 E CA 2.058 58.407 56.400 -0.085 0.000 0.801 1176 E CB -1.340 28.326 29.700 -0.057 0.000 0.746 1176 E HN 0.429 nan 8.360 nan 0.000 0.450 1177 T N -0.607 113.891 114.554 -0.093 0.000 2.821 1177 T HA -0.145 4.205 4.350 0.000 0.000 0.267 1177 T C 2.237 176.893 174.700 -0.073 0.000 1.046 1177 T CA 2.120 64.179 62.100 -0.068 0.000 1.139 1177 T CB -0.663 68.167 68.868 -0.062 0.000 0.871 1177 T HN 0.496 nan 8.240 nan 0.000 0.454 1178 T N 3.045 117.523 114.554 -0.127 0.000 2.746 1178 T HA 0.045 4.395 4.350 0.000 0.000 0.267 1178 T C 1.120 175.695 174.700 -0.209 0.000 1.039 1178 T CA 1.433 63.448 62.100 -0.141 0.000 1.142 1178 T CB -0.284 68.477 68.868 -0.178 0.000 0.866 1178 T HN 0.642 nan 8.240 nan 0.000 0.444 1179 M N 0.000 119.448 119.600 -0.254 0.000 2.572 1179 M HA 0.000 4.480 4.480 0.000 0.000 0.227 1179 M CA 0.000 55.207 55.300 -0.156 0.000 0.988 1179 M CB 0.000 32.535 32.600 -0.109 0.000 1.302 1179 M HN 0.000 nan 8.290 nan 0.000 0.411