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_A DATA FIRST_RESID 981 DATA SEQUENCE SHMASMKKKG SVVIVGRINL SGDTAYAQQT RGEEGCQETS QTGRDKNQVE DATA SEQUENCE GEVQIVSTAT QTFLATSING VLWTVYHGAG TRTIASPKGP VTQMYTNVDK DATA SEQUENCE DLVGWQAPQG SRSLTPCTCG SSDLYLVTRH ADVIPVRRRG DSRGSLLSPR DATA SEQUENCE PISYLKGSAG GPLLCPAGHA VGIFRAAVST RGVAKAVDFI PVESLETTMR 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 981 S HA 0.000 nan 4.470 nan 0.000 0.327 981 S C 0.000 174.640 174.600 0.066 0.000 1.055 981 S CA 0.000 58.230 58.200 0.051 0.000 1.107 981 S CB 0.000 63.230 63.200 0.049 0.000 0.593 982 H N 0.671 119.744 119.070 0.004 0.000 2.321 982 H HA -0.044 4.514 4.556 0.003 0.000 0.300 982 H C 1.395 176.727 175.328 0.006 0.000 1.087 982 H CA 2.303 58.354 56.048 0.005 0.000 1.319 982 H CB -0.086 29.679 29.762 0.005 0.000 1.379 982 H HN 0.496 nan 8.280 nan 0.000 0.501 983 M N 0.656 120.316 119.600 0.100 0.000 2.077 983 M HA -0.059 4.423 4.480 0.003 0.000 0.261 983 M C 2.761 179.047 176.300 -0.023 0.000 1.070 983 M CA 1.335 56.655 55.300 0.033 0.000 1.125 983 M CB -1.479 31.163 32.600 0.071 0.000 1.339 983 M HN 0.347 nan 8.290 nan 0.000 0.409 984 A N -0.129 122.688 122.820 -0.005 0.000 2.125 984 A HA -0.081 4.241 4.320 0.003 0.000 0.219 984 A C 2.239 179.803 177.584 -0.033 0.000 1.156 984 A CA 1.873 53.902 52.037 -0.013 0.000 0.671 984 A CB -0.761 18.239 19.000 0.000 0.000 0.794 984 A HN 0.602 nan 8.150 nan 0.000 0.459 985 S N -1.268 114.395 115.700 -0.061 0.000 2.577 985 S HA 0.277 4.749 4.470 0.003 0.000 0.219 985 S C 0.602 175.139 174.600 -0.105 0.000 0.962 985 S CA -0.351 57.804 58.200 -0.074 0.000 0.921 985 S CB -0.321 62.835 63.200 -0.073 0.000 0.789 985 S HN 0.278 nan 8.310 nan 0.000 0.497 986 M N 2.790 122.318 119.600 -0.119 0.000 2.184 986 M HA 0.359 4.841 4.480 0.003 0.000 0.351 986 M C -0.068 176.196 176.300 -0.060 0.000 1.395 986 M CA 0.369 55.600 55.300 -0.115 0.000 1.117 986 M CB 0.689 33.225 32.600 -0.108 0.000 1.708 986 M HN 0.168 nan 8.290 nan 0.000 0.468 987 K N 2.566 122.937 120.400 -0.049 0.000 2.090 987 K HA 0.366 4.688 4.320 0.003 0.000 0.250 987 K C -0.220 176.370 176.600 -0.016 0.000 1.004 987 K CA -0.551 55.720 56.287 -0.028 0.000 0.919 987 K CB 1.063 33.549 32.500 -0.023 0.000 1.045 987 K HN 0.478 nan 8.250 nan 0.000 0.471 988 K N 0.676 121.071 120.400 -0.009 0.000 2.207 988 K HA 0.354 4.676 4.320 0.003 0.000 0.255 988 K C -0.711 175.891 176.600 0.003 0.000 0.941 988 K CA -1.091 55.195 56.287 -0.001 0.000 0.825 988 K CB 1.455 33.956 32.500 0.001 0.000 1.119 988 K HN 0.094 nan 8.250 nan 0.000 0.430 989 K N 1.636 122.042 120.400 0.010 0.000 2.448 989 K HA 0.054 4.376 4.320 0.003 0.000 0.278 989 K C 0.597 177.205 176.600 0.014 0.000 1.009 989 K CA 0.254 56.550 56.287 0.015 0.000 0.995 989 K CB 0.852 33.365 32.500 0.023 0.000 0.917 989 K HN 0.921 nan 8.250 nan 0.000 0.481 990 G N 1.377 110.183 108.800 0.011 0.000 2.611 990 G HA2 0.078 4.040 3.960 0.003 0.000 0.273 990 G HA3 0.078 4.040 3.960 0.003 0.000 0.273 990 G C -0.366 174.538 174.900 0.007 0.000 1.305 990 G CA -0.530 44.571 45.100 0.002 0.000 1.010 990 G HN 0.505 nan 8.290 nan 0.000 0.509 991 S N -1.424 114.267 115.700 -0.015 0.000 2.601 991 S HA 0.314 4.786 4.470 0.003 0.000 0.271 991 S C 0.440 175.011 174.600 -0.049 0.000 1.305 991 S CA -0.641 57.539 58.200 -0.033 0.000 1.022 991 S CB 1.604 64.757 63.200 -0.078 0.000 0.940 991 S HN 0.459 nan 8.310 nan 0.000 0.525 992 V N 2.869 122.748 119.914 -0.057 0.000 2.694 992 V HA 0.088 4.210 4.120 0.003 0.000 0.306 992 V C 0.046 176.009 176.094 -0.218 0.000 1.054 992 V CA 0.174 62.404 62.300 -0.118 0.000 1.161 992 V CB 0.323 32.074 31.823 -0.120 0.000 0.916 992 V HN 0.610 nan 8.190 nan 0.000 0.490 993 V N 6.212 126.009 119.914 -0.196 0.000 2.540 993 V HA 0.444 4.566 4.120 0.003 0.000 0.302 993 V C -0.035 175.935 176.094 -0.206 0.000 1.035 993 V CA -0.621 61.566 62.300 -0.188 0.000 0.873 993 V CB 1.956 33.702 31.823 -0.128 0.000 0.992 993 V HN 0.648 nan 8.190 nan 0.000 0.428 994 I N 4.866 125.316 120.570 -0.199 0.000 2.471 994 I HA 0.144 4.316 4.170 0.003 0.000 0.286 994 I C 0.902 176.939 176.117 -0.133 0.000 1.079 994 I CA 0.202 61.397 61.300 -0.175 0.000 1.398 994 I CB 1.365 39.270 38.000 -0.157 0.000 1.403 994 I HN 0.637 nan 8.210 nan 0.000 0.530 995 V N 2.416 122.255 119.914 -0.125 0.000 3.432 995 V HA 0.684 4.806 4.120 0.003 0.000 0.298 995 V C 0.461 176.511 176.094 -0.074 0.000 1.464 995 V CA 0.370 62.615 62.300 -0.092 0.000 1.046 995 V CB -0.045 31.726 31.823 -0.088 0.000 0.887 995 V HN 0.879 nan 8.190 nan 0.000 0.441 996 G N 0.841 109.592 108.800 -0.082 0.000 2.341 996 G HA2 0.620 4.582 3.960 0.003 0.000 0.299 996 G HA3 0.620 4.582 3.960 0.003 0.000 0.299 996 G C -1.419 173.434 174.900 -0.077 0.000 1.274 996 G CA -0.455 44.605 45.100 -0.068 0.000 0.853 996 G HN 0.770 nan 8.290 nan 0.000 0.493 997 R N -1.437 119.016 120.500 -0.079 0.000 2.710 997 R HA 0.679 5.021 4.340 0.003 0.000 0.270 997 R C -1.575 174.656 176.300 -0.115 0.000 1.021 997 R CA -0.982 55.064 56.100 -0.090 0.000 0.889 997 R CB 1.373 31.617 30.300 -0.093 0.000 1.243 997 R HN 0.411 nan 8.270 nan 0.000 0.464 998 I N 2.714 123.220 120.570 -0.107 0.000 2.307 998 I HA 0.214 4.386 4.170 0.003 0.000 0.289 998 I C -0.285 175.724 176.117 -0.180 0.000 1.021 998 I CA -0.689 60.533 61.300 -0.130 0.000 1.224 998 I CB 0.792 38.752 38.000 -0.067 0.000 1.376 998 I HN 0.642 nan 8.210 nan 0.000 0.470 999 N N 7.438 125.933 118.700 -0.342 0.000 2.408 999 N HA 0.258 5.000 4.740 0.003 0.000 0.257 999 N C 0.013 175.382 175.510 -0.235 0.000 1.064 999 N CA -0.060 52.765 53.050 -0.375 0.000 0.952 999 N CB 1.162 39.187 38.487 -0.770 0.000 1.093 999 N HN 0.567 nan 8.380 nan 0.000 0.490 1000 L N 2.285 123.441 121.223 -0.113 0.000 3.184 1000 L HA 0.113 4.455 4.340 0.003 0.000 0.283 1000 L C 1.473 178.329 176.870 -0.024 0.000 1.218 1000 L CA -0.030 54.780 54.840 -0.050 0.000 1.028 1000 L CB 0.354 42.391 42.059 -0.037 0.000 1.400 1000 L HN 0.474 nan 8.230 nan 0.000 0.591 1001 S N -1.457 114.230 115.700 -0.022 0.000 2.575 1001 S HA 0.235 4.707 4.470 0.003 0.000 0.215 1001 S C 0.942 175.551 174.600 0.016 0.000 0.966 1001 S CA 0.180 58.378 58.200 -0.002 0.000 0.911 1001 S CB 0.365 63.563 63.200 -0.004 0.000 0.780 1001 S HN 0.279 nan 8.310 nan 0.000 0.514 1002 G N 0.794 109.615 108.800 0.035 0.000 3.039 1002 G HA2 0.495 4.457 3.960 0.003 0.000 0.159 1002 G HA3 0.495 4.457 3.960 0.003 0.000 0.159 1002 G C 0.412 175.333 174.900 0.035 0.000 1.284 1002 G CA 0.073 45.204 45.100 0.051 0.000 0.996 1002 G HN 0.246 nan 8.290 nan 0.000 0.592 1003 D N -1.394 119.029 120.400 0.038 0.000 2.350 1003 D HA 0.412 5.054 4.640 0.003 0.000 0.213 1003 D C 0.795 177.113 176.300 0.029 0.000 1.031 1003 D CA 1.069 55.080 54.000 0.018 0.000 0.861 1003 D CB 0.063 40.867 40.800 0.006 0.000 0.926 1003 D HN 0.381 nan 8.370 nan 0.000 0.520 1004 T N -0.256 114.343 114.554 0.075 0.000 2.886 1004 T HA 0.656 5.008 4.350 0.003 0.000 0.292 1004 T C -0.448 174.374 174.700 0.203 0.000 1.012 1004 T CA -0.245 61.919 62.100 0.107 0.000 0.982 1004 T CB 1.751 70.662 68.868 0.071 0.000 1.018 1004 T HN 0.485 nan 8.240 nan 0.000 0.451 1005 A N 3.187 126.095 122.820 0.146 0.000 2.301 1005 A HA 0.795 5.117 4.320 0.003 0.000 0.298 1005 A C -0.838 176.890 177.584 0.240 0.000 1.185 1005 A CA -0.545 51.567 52.037 0.125 0.000 0.830 1005 A CB -0.145 18.884 19.000 0.048 0.000 1.112 1005 A HN 0.969 nan 8.150 nan 0.000 0.508 1006 Y N -0.941 119.359 120.300 0.001 0.000 2.565 1006 Y HA 0.672 5.224 4.550 0.003 0.000 0.330 1006 Y C -0.197 175.707 175.900 0.007 0.000 1.150 1006 Y CA -0.924 57.180 58.100 0.005 0.000 1.055 1006 Y CB 0.676 39.137 38.460 0.001 0.000 1.337 1006 Y HN 0.885 nan 8.280 nan 0.000 0.457 1007 A N 2.954 125.821 122.820 0.078 0.000 2.388 1007 A HA 0.612 4.934 4.320 0.003 0.000 0.257 1007 A C -0.679 176.930 177.584 0.041 0.000 1.095 1007 A CA -0.511 51.528 52.037 0.003 0.000 0.791 1007 A CB 0.526 19.553 19.000 0.045 0.000 1.029 1007 A HN 0.780 nan 8.150 nan 0.000 0.489 1008 Q N 0.611 120.393 119.800 -0.031 0.000 2.356 1008 Q HA 0.405 4.747 4.340 0.003 0.000 0.270 1008 Q C -0.902 175.095 176.000 -0.005 0.000 1.058 1008 Q CA -0.475 55.336 55.803 0.013 0.000 0.802 1008 Q CB 2.400 31.128 28.738 -0.017 0.000 1.303 1008 Q HN 0.830 nan 8.270 nan 0.000 0.444 1009 Q N 0.855 120.662 119.800 0.012 0.000 2.256 1009 Q HA 0.257 4.599 4.340 0.003 0.000 0.254 1009 Q C 0.147 176.141 176.000 -0.010 0.000 0.916 1009 Q CA 0.045 55.844 55.803 -0.005 0.000 0.932 1009 Q CB 0.991 29.730 28.738 0.003 0.000 1.207 1009 Q HN 0.867 nan 8.270 nan 0.000 0.426 1010 T N 0.613 115.151 114.554 -0.026 0.000 2.985 1010 T HA 0.358 4.710 4.350 0.003 0.000 0.254 1010 T C 0.467 175.149 174.700 -0.031 0.000 1.021 1010 T CA -0.224 61.859 62.100 -0.028 0.000 0.957 1010 T CB 0.464 69.308 68.868 -0.039 0.000 1.047 1010 T HN 0.456 nan 8.240 nan 0.000 0.511 1011 R N 0.124 120.603 120.500 -0.034 0.000 2.621 1011 R HA 0.629 4.971 4.340 0.003 0.000 0.284 1011 R C -0.130 176.154 176.300 -0.027 0.000 0.998 1011 R CA -0.681 55.399 56.100 -0.034 0.000 0.895 1011 R CB 2.168 32.440 30.300 -0.047 0.000 1.195 1011 R HN 0.344 nan 8.270 nan 0.000 0.450 1012 G N 0.482 109.270 108.800 -0.020 0.000 2.537 1012 G HA2 0.046 4.008 3.960 0.003 0.000 0.297 1012 G HA3 0.046 4.008 3.960 0.003 0.000 0.297 1012 G C 0.468 175.358 174.900 -0.016 0.000 1.310 1012 G CA -0.204 44.887 45.100 -0.014 0.000 1.027 1012 G HN 0.633 nan 8.290 nan 0.000 0.505 1013 E N -0.178 120.016 120.200 -0.010 0.000 2.049 1013 E HA -0.141 4.211 4.350 0.003 0.000 0.198 1013 E C 2.716 179.309 176.600 -0.012 0.000 1.007 1013 E CA 2.546 58.941 56.400 -0.009 0.000 0.809 1013 E CB -0.519 29.180 29.700 -0.002 0.000 0.749 1013 E HN 0.605 nan 8.360 nan 0.000 0.450 1014 E N -0.216 119.978 120.200 -0.011 0.000 2.051 1014 E HA -0.110 4.242 4.350 0.003 0.000 0.192 1014 E C 2.303 178.893 176.600 -0.017 0.000 0.991 1014 E CA 1.584 57.977 56.400 -0.012 0.000 0.799 1014 E CB -1.630 28.064 29.700 -0.010 0.000 0.748 1014 E HN 0.469 nan 8.360 nan 0.000 0.449 1015 G N -0.365 108.424 108.800 -0.020 0.000 2.422 1015 G HA2 -0.245 3.717 3.960 0.003 0.000 0.218 1015 G HA3 -0.245 3.717 3.960 0.003 0.000 0.218 1015 G C 2.062 176.943 174.900 -0.033 0.000 1.146 1015 G CA 1.324 46.408 45.100 -0.026 0.000 0.769 1015 G HN 0.661 nan 8.290 nan 0.000 0.547 1016 C N 0.220 119.500 119.300 -0.034 0.000 2.432 1016 C HA -0.058 4.404 4.460 0.003 0.000 0.277 1016 C C 2.893 177.862 174.990 -0.036 0.000 1.249 1016 C CA 1.659 60.652 59.018 -0.042 0.000 1.725 1016 C CB -0.957 26.759 27.740 -0.040 0.000 2.028 1016 C HN 0.566 nan 8.230 nan 0.000 0.477 1017 Q N 0.050 119.835 119.800 -0.025 0.000 2.084 1017 Q HA -0.120 4.222 4.340 0.003 0.000 0.202 1017 Q C 2.486 178.472 176.000 -0.022 0.000 0.978 1017 Q CA 2.324 58.114 55.803 -0.020 0.000 0.844 1017 Q CB -0.357 28.374 28.738 -0.013 0.000 0.898 1017 Q HN 0.897 nan 8.270 nan 0.000 0.426 1018 E N 0.719 120.904 120.200 -0.024 0.000 2.051 1018 E HA -0.172 4.180 4.350 0.003 0.000 0.192 1018 E C 1.944 178.525 176.600 -0.031 0.000 0.991 1018 E CA 1.772 58.157 56.400 -0.024 0.000 0.799 1018 E CB -1.318 28.369 29.700 -0.023 0.000 0.748 1018 E HN 0.398 nan 8.360 nan 0.000 0.449 1019 T N 0.241 114.771 114.554 -0.039 0.000 2.833 1019 T HA -0.135 4.217 4.350 0.003 0.000 0.269 1019 T C 2.257 176.924 174.700 -0.054 0.000 1.054 1019 T CA 1.487 63.557 62.100 -0.050 0.000 1.135 1019 T CB -0.327 68.505 68.868 -0.061 0.000 0.869 1019 T HN 0.453 nan 8.240 nan 0.000 0.466 1020 S N 0.353 116.024 115.700 -0.048 0.000 2.368 1020 S HA -0.146 4.326 4.470 0.003 0.000 0.225 1020 S C 2.139 176.720 174.600 -0.033 0.000 1.030 1020 S CA 1.085 59.259 58.200 -0.044 0.000 0.999 1020 S CB -0.211 62.970 63.200 -0.032 0.000 0.844 1020 S HN 0.233 nan 8.310 nan 0.000 0.459 1021 Q N 0.487 120.271 119.800 -0.027 0.000 2.212 1021 Q HA 0.041 4.383 4.340 0.003 0.000 0.199 1021 Q C 2.478 178.464 176.000 -0.023 0.000 0.950 1021 Q CA 1.852 57.643 55.803 -0.021 0.000 0.863 1021 Q CB -0.973 27.755 28.738 -0.017 0.000 0.944 1021 Q HN 0.839 nan 8.270 nan 0.000 0.465 1022 T N -4.216 110.321 114.554 -0.028 0.000 2.937 1022 T HA 0.152 4.504 4.350 0.003 0.000 0.260 1022 T C 1.525 176.204 174.700 -0.035 0.000 1.051 1022 T CA 0.980 63.063 62.100 -0.029 0.000 1.141 1022 T CB -0.169 68.681 68.868 -0.030 0.000 0.879 1022 T HN 0.357 nan 8.240 nan 0.000 0.459 1023 G N 1.647 110.419 108.800 -0.047 0.000 2.143 1023 G HA2 -0.285 3.677 3.960 0.003 0.000 0.249 1023 G HA3 -0.285 3.677 3.960 0.003 0.000 0.249 1023 G C 0.128 174.988 174.900 -0.068 0.000 0.981 1023 G CA 0.191 45.254 45.100 -0.061 0.000 0.665 1023 G HN 0.880 nan 8.290 nan 0.000 0.528 1024 R N 0.560 121.025 120.500 -0.058 0.000 2.288 1024 R HA 0.510 4.852 4.340 0.003 0.000 0.326 1024 R C -1.544 174.719 176.300 -0.061 0.000 0.959 1024 R CA -0.633 55.434 56.100 -0.056 0.000 0.834 1024 R CB 0.737 31.011 30.300 -0.042 0.000 1.157 1024 R HN 0.080 nan 8.270 nan 0.000 0.470 1025 D N 3.959 124.316 120.400 -0.072 0.000 2.414 1025 D HA 0.218 4.860 4.640 0.003 0.000 0.232 1025 D C 0.616 176.878 176.300 -0.063 0.000 1.070 1025 D CA -0.202 53.753 54.000 -0.074 0.000 0.839 1025 D CB 1.846 42.588 40.800 -0.098 0.000 1.079 1025 D HN 0.617 nan 8.370 nan 0.000 0.521 1026 K N 3.095 123.464 120.400 -0.051 0.000 2.296 1026 K HA 0.013 4.335 4.320 0.003 0.000 0.200 1026 K C 0.948 177.523 176.600 -0.042 0.000 1.048 1026 K CA 0.447 56.709 56.287 -0.042 0.000 0.966 1026 K CB -1.139 31.340 32.500 -0.034 0.000 0.754 1026 K HN 0.668 nan 8.250 nan 0.000 0.466 1027 N N 1.000 119.672 118.700 -0.047 0.000 2.407 1027 N HA 0.273 5.015 4.740 0.003 0.000 0.250 1027 N C 0.319 175.801 175.510 -0.045 0.000 1.236 1027 N CA 0.318 53.342 53.050 -0.044 0.000 0.879 1027 N CB 0.470 38.928 38.487 -0.049 0.000 1.088 1027 N HN 0.645 nan 8.380 nan 0.000 0.450 1028 Q N 1.397 121.174 119.800 -0.038 0.000 2.296 1028 Q HA 0.288 4.630 4.340 0.003 0.000 0.262 1028 Q C -0.057 175.919 176.000 -0.040 0.000 0.981 1028 Q CA -0.492 55.290 55.803 -0.036 0.000 0.905 1028 Q CB 0.389 29.111 28.738 -0.027 0.000 1.186 1028 Q HN 0.472 nan 8.270 nan 0.000 0.399 1029 V N 1.658 121.545 119.914 -0.045 0.000 2.732 1029 V HA 0.727 4.849 4.120 0.003 0.000 0.297 1029 V C 0.616 176.688 176.094 -0.036 0.000 1.060 1029 V CA 0.368 62.639 62.300 -0.047 0.000 1.038 1029 V CB 0.986 32.776 31.823 -0.055 0.000 1.003 1029 V HN 1.148 nan 8.190 nan 0.000 0.481 1030 E N 1.612 121.790 120.200 -0.036 0.000 2.356 1030 E HA 0.707 5.059 4.350 0.003 0.000 0.275 1030 E C 0.007 176.587 176.600 -0.032 0.000 0.904 1030 E CA -0.129 56.254 56.400 -0.029 0.000 0.757 1030 E CB 1.461 31.144 29.700 -0.028 0.000 1.232 1030 E HN 2.076 nan 8.360 nan 0.000 0.442 1031 G N 0.351 109.137 108.800 -0.023 0.000 2.728 1031 G HA2 -0.033 3.929 3.960 0.003 0.000 0.294 1031 G HA3 -0.033 3.929 3.960 0.003 0.000 0.294 1031 G C 0.303 175.200 174.900 -0.006 0.000 1.342 1031 G CA 0.441 45.527 45.100 -0.023 0.000 0.866 1031 G HN 0.864 nan 8.290 nan 0.000 0.534 1032 E N -1.582 118.619 120.200 0.002 0.000 2.330 1032 E HA 0.350 4.702 4.350 0.003 0.000 0.200 1032 E C 0.806 177.430 176.600 0.039 0.000 0.922 1032 E CA 0.734 57.151 56.400 0.030 0.000 0.935 1032 E CB 0.919 30.642 29.700 0.039 0.000 0.917 1032 E HN 0.541 nan 8.360 nan 0.000 0.491 1033 V N 2.749 122.672 119.914 0.015 0.000 2.378 1033 V HA 0.293 4.415 4.120 0.003 0.000 0.288 1033 V C -0.481 175.608 176.094 -0.009 0.000 1.016 1033 V CA -0.881 61.432 62.300 0.022 0.000 0.840 1033 V CB 1.387 33.222 31.823 0.022 0.000 0.994 1033 V HN 0.048 nan 8.190 nan 0.000 0.431 1034 Q N 3.916 123.714 119.800 -0.003 0.000 2.226 1034 Q HA 0.616 4.958 4.340 0.003 0.000 0.256 1034 Q C -0.615 175.350 176.000 -0.059 0.000 0.962 1034 Q CA -0.565 55.212 55.803 -0.043 0.000 0.887 1034 Q CB 2.842 31.546 28.738 -0.057 0.000 1.282 1034 Q HN 0.648 nan 8.270 nan 0.000 0.449 1035 I N 1.986 122.501 120.570 -0.092 0.000 2.321 1035 I HA 0.314 4.486 4.170 0.003 0.000 0.291 1035 I C 0.138 176.141 176.117 -0.190 0.000 0.998 1035 I CA -0.936 60.291 61.300 -0.122 0.000 1.227 1035 I CB 1.231 39.172 38.000 -0.098 0.000 1.368 1035 I HN 0.277 nan 8.210 nan 0.000 0.466 1036 V N 2.141 121.862 119.914 -0.321 0.000 2.864 1036 V HA 0.748 4.870 4.120 0.003 0.000 0.314 1036 V C -0.272 175.497 176.094 -0.541 0.000 1.073 1036 V CA -0.314 61.723 62.300 -0.439 0.000 0.956 1036 V CB 1.950 33.468 31.823 -0.509 0.000 1.023 1036 V HN 0.659 nan 8.190 nan 0.000 0.435 1037 S N 1.479 116.963 115.700 -0.360 0.000 2.548 1037 S HA 0.848 5.320 4.470 0.003 0.000 0.286 1037 S C -0.053 174.487 174.600 -0.101 0.000 1.098 1037 S CA -0.193 57.881 58.200 -0.211 0.000 0.930 1037 S CB 2.118 65.252 63.200 -0.109 0.000 1.070 1037 S HN 1.322 nan 8.310 nan 0.000 0.480 1038 T N -1.035 113.541 114.554 0.037 0.000 2.870 1038 T HA 0.740 5.092 4.350 0.003 0.000 0.277 1038 T C 1.302 176.034 174.700 0.052 0.000 1.000 1038 T CA -0.228 61.916 62.100 0.075 0.000 0.982 1038 T CB 0.760 69.726 68.868 0.162 0.000 1.249 1038 T HN 0.516 nan 8.240 nan 0.000 0.589 1039 A N 0.270 123.117 122.820 0.044 0.000 2.070 1039 A HA 0.060 4.382 4.320 0.003 0.000 0.220 1039 A C 2.210 179.821 177.584 0.046 0.000 1.159 1039 A CA 2.011 54.068 52.037 0.033 0.000 0.656 1039 A CB -1.394 17.621 19.000 0.025 0.000 0.800 1039 A HN 1.084 nan 8.150 nan 0.000 0.453 1040 T N -4.789 109.806 114.554 0.068 0.000 2.959 1040 T HA 0.334 4.686 4.350 0.003 0.000 0.254 1040 T C 0.513 175.273 174.700 0.099 0.000 1.003 1040 T CA -0.136 62.006 62.100 0.070 0.000 0.950 1040 T CB 0.199 69.103 68.868 0.061 0.000 1.090 1040 T HN 0.410 nan 8.240 nan 0.000 0.503 1041 Q N 0.558 120.447 119.800 0.148 0.000 2.379 1041 Q HA 0.561 4.903 4.340 0.003 0.000 0.278 1041 Q C -1.570 174.583 176.000 0.255 0.000 1.068 1041 Q CA -0.684 55.252 55.803 0.222 0.000 0.816 1041 Q CB 2.669 31.579 28.738 0.288 0.000 1.387 1041 Q HN 0.120 nan 8.270 nan 0.000 0.413 1042 T N 2.280 116.976 114.554 0.236 0.000 2.841 1042 T HA 0.764 5.116 4.350 0.003 0.000 0.283 1042 T C -0.994 173.862 174.700 0.260 0.000 1.000 1042 T CA -0.394 61.774 62.100 0.112 0.000 0.977 1042 T CB 0.431 69.314 68.868 0.025 0.000 0.979 1042 T HN 0.477 nan 8.240 nan 0.000 0.446 1043 F N 0.543 120.504 119.950 0.018 0.000 3.129 1043 F HA 0.814 5.343 4.527 0.003 0.000 0.326 1043 F C -2.000 173.819 175.800 0.032 0.000 1.202 1043 F CA -1.658 56.360 58.000 0.029 0.000 0.929 1043 F CB 0.754 39.768 39.000 0.024 0.000 1.473 1043 F HN 0.322 nan 8.300 nan 0.000 0.512 1044 L N 1.039 122.402 121.223 0.234 0.000 2.303 1044 L HA 0.949 5.291 4.340 0.003 0.000 0.266 1044 L C -0.669 176.319 176.870 0.197 0.000 1.011 1044 L CA -1.266 53.645 54.840 0.119 0.000 0.818 1044 L CB 1.870 44.016 42.059 0.145 0.000 1.326 1044 L HN 0.984 nan 8.230 nan 0.000 0.435 1045 A N 0.292 123.194 122.820 0.137 0.000 2.520 1045 A HA 0.805 5.127 4.320 0.003 0.000 0.298 1045 A C -0.981 176.709 177.584 0.177 0.000 1.051 1045 A CA -0.409 51.755 52.037 0.212 0.000 0.690 1045 A CB 1.912 21.045 19.000 0.223 0.000 1.281 1045 A HN 0.567 nan 8.150 nan 0.000 0.402 1046 T N 1.251 115.949 114.554 0.240 0.000 2.848 1046 T HA 0.515 4.867 4.350 0.003 0.000 0.285 1046 T C -0.244 174.625 174.700 0.282 0.000 0.995 1046 T CA -0.327 61.904 62.100 0.220 0.000 0.970 1046 T CB 1.538 70.535 68.868 0.215 0.000 0.976 1046 T HN 0.736 nan 8.240 nan 0.000 0.441 1047 S N 3.179 118.998 115.700 0.197 0.000 2.452 1047 S HA 0.683 5.155 4.470 0.003 0.000 0.284 1047 S C -0.489 174.249 174.600 0.229 0.000 1.171 1047 S CA -0.617 57.693 58.200 0.183 0.000 1.064 1047 S CB -0.360 62.896 63.200 0.094 0.000 0.967 1047 S HN 0.544 nan 8.310 nan 0.000 0.484 1048 I N 4.399 125.174 120.570 0.342 0.000 2.571 1048 I HA 0.354 4.526 4.170 0.003 0.000 0.289 1048 I C -0.379 175.941 176.117 0.339 0.000 1.115 1048 I CA -0.875 60.618 61.300 0.322 0.000 1.045 1048 I CB 1.909 40.109 38.000 0.333 0.000 1.238 1048 I HN 0.572 nan 8.210 nan 0.000 0.424 1049 N N 4.374 123.193 118.700 0.198 0.000 2.735 1049 N HA -0.190 4.552 4.740 0.003 0.000 0.248 1049 N C 0.839 176.432 175.510 0.137 0.000 1.083 1049 N CA 1.547 54.695 53.050 0.163 0.000 0.703 1049 N CB -0.973 37.629 38.487 0.192 0.000 1.005 1049 N HN 1.205 nan 8.380 nan 0.000 0.550 1050 G N -3.088 105.769 108.800 0.095 0.000 2.148 1050 G HA2 -0.275 3.687 3.960 0.003 0.000 0.254 1050 G HA3 -0.275 3.687 3.960 0.003 0.000 0.254 1050 G C -0.102 174.790 174.900 -0.014 0.000 0.981 1050 G CA 0.399 45.526 45.100 0.044 0.000 0.670 1050 G HN 0.604 nan 8.290 nan 0.000 0.528 1051 V N 0.547 120.407 119.914 -0.090 0.000 2.588 1051 V HA 0.678 4.800 4.120 0.003 0.000 0.304 1051 V C 0.051 175.879 176.094 -0.443 0.000 1.042 1051 V CA -0.979 61.090 62.300 -0.384 0.000 0.877 1051 V CB 1.891 33.188 31.823 -0.877 0.000 0.996 1051 V HN 0.395 nan 8.190 nan 0.000 0.425 1052 L N 5.100 126.174 121.223 -0.250 0.000 2.278 1052 L HA 0.520 4.862 4.340 0.003 0.000 0.287 1052 L C -1.005 175.850 176.870 -0.024 0.000 1.072 1052 L CA 0.249 55.078 54.840 -0.018 0.000 0.819 1052 L CB 0.303 42.450 42.059 0.147 0.000 1.176 1052 L HN 0.635 nan 8.230 nan 0.000 0.435 1053 W N 4.266 125.681 121.300 0.191 0.000 2.570 1053 W HA 0.742 5.405 4.660 0.004 0.000 0.337 1053 W C 0.402 177.015 176.519 0.157 0.000 1.067 1053 W CA -0.420 56.997 57.345 0.120 0.000 1.229 1053 W CB 1.946 31.453 29.460 0.079 0.000 1.355 1053 W HN 0.534 nan 8.180 nan 0.000 0.555 1054 T N -0.064 114.703 114.554 0.355 0.000 2.671 1054 T HA 0.493 4.845 4.350 0.003 0.000 0.300 1054 T C -1.181 173.603 174.700 0.139 0.000 1.238 1054 T CA -0.702 61.572 62.100 0.290 0.000 1.020 1054 T CB 0.497 69.636 68.868 0.452 0.000 1.503 1054 T HN 0.377 nan 8.240 nan 0.000 0.497 1055 V N 1.979 121.900 119.914 0.010 0.000 2.607 1055 V HA 0.434 4.556 4.120 0.003 0.000 0.289 1055 V C 1.085 177.061 176.094 -0.196 0.000 1.053 1055 V CA -0.395 61.804 62.300 -0.168 0.000 0.996 1055 V CB 0.506 32.015 31.823 -0.524 0.000 0.995 1055 V HN 0.932 nan 8.190 nan 0.000 0.476 1056 Y N 3.841 124.045 120.300 -0.161 0.000 2.224 1056 Y HA -0.234 4.318 4.550 0.003 0.000 0.289 1056 Y C 2.560 178.382 175.900 -0.131 0.000 1.146 1056 Y CA 2.465 60.501 58.100 -0.107 0.000 1.182 1056 Y CB -0.206 38.228 38.460 -0.042 0.000 0.983 1056 Y HN 0.928 nan 8.280 nan 0.000 0.524 1057 H N -2.414 116.633 119.070 -0.038 0.000 2.521 1057 H HA 0.052 4.610 4.556 0.003 0.000 0.286 1057 H C 1.935 177.080 175.328 -0.304 0.000 1.034 1057 H CA 1.000 56.981 56.048 -0.111 0.000 1.278 1057 H CB -0.333 29.390 29.762 -0.065 0.000 1.386 1057 H HN 0.460 nan 8.280 nan 0.000 0.567 1058 G N 0.494 108.815 108.800 -0.798 0.000 2.497 1058 G HA2 0.101 4.063 3.960 0.003 0.000 0.210 1058 G HA3 0.101 4.063 3.960 0.003 0.000 0.210 1058 G C 1.814 176.405 174.900 -0.516 0.000 1.177 1058 G CA 0.545 44.992 45.100 -1.089 0.000 0.822 1058 G HN 0.521 nan 8.290 nan 0.000 0.550 1059 A N -0.132 122.517 122.820 -0.286 0.000 2.081 1059 A HA 0.493 4.815 4.320 0.003 0.000 0.214 1059 A C 1.974 179.471 177.584 -0.145 0.000 1.158 1059 A CA 1.503 53.586 52.037 0.077 0.000 0.724 1059 A CB -0.758 18.415 19.000 0.290 0.000 0.826 1059 A HN 1.664 nan 8.150 nan 0.000 0.463 1060 G N -0.421 108.053 108.800 -0.544 0.000 2.596 1060 G HA2 -0.365 3.597 3.960 0.003 0.000 0.295 1060 G HA3 -0.365 3.597 3.960 0.003 0.000 0.295 1060 G C 0.856 175.468 174.900 -0.480 0.000 1.240 1060 G CA 1.612 46.205 45.100 -0.845 0.000 0.985 1060 G HN 1.357 nan 8.290 nan 0.000 0.555 1061 T N -1.052 113.413 114.554 -0.147 0.000 3.206 1061 T HA 0.469 4.821 4.350 0.003 0.000 0.253 1061 T C 0.977 175.723 174.700 0.076 0.000 1.042 1061 T CA 0.479 62.597 62.100 0.029 0.000 0.931 1061 T CB -0.008 68.913 68.868 0.089 0.000 1.029 1061 T HN 0.687 nan 8.240 nan 0.000 0.564 1062 R N 2.581 123.145 120.500 0.107 0.000 2.643 1062 R HA 0.333 4.675 4.340 0.003 0.000 0.270 1062 R C 0.897 177.399 176.300 0.335 0.000 1.061 1062 R CA 0.001 56.208 56.100 0.179 0.000 1.107 1062 R CB 0.369 30.774 30.300 0.175 0.000 0.999 1062 R HN 0.510 nan 8.270 nan 0.000 0.460 1063 T N -0.265 114.427 114.554 0.230 0.000 2.802 1063 T HA 0.273 4.625 4.350 0.003 0.000 0.305 1063 T C 0.473 175.187 174.700 0.023 0.000 1.053 1063 T CA -0.636 61.597 62.100 0.221 0.000 1.058 1063 T CB 0.736 69.650 68.868 0.077 0.000 0.988 1063 T HN 0.493 nan 8.240 nan 0.000 0.539 1064 I N 0.798 121.160 120.570 -0.347 0.000 2.493 1064 I HA 0.608 4.780 4.170 0.003 0.000 0.298 1064 I C 0.286 176.174 176.117 -0.382 0.000 0.998 1064 I CA -1.219 59.673 61.300 -0.678 0.000 1.137 1064 I CB 1.369 38.438 38.000 -1.552 0.000 1.310 1064 I HN 1.003 nan 8.210 nan 0.000 0.445 1065 A N 5.298 127.941 122.820 -0.294 0.000 2.440 1065 A HA 0.557 4.879 4.320 0.003 0.000 0.251 1065 A C -0.100 177.367 177.584 -0.195 0.000 1.089 1065 A CA 0.320 52.240 52.037 -0.194 0.000 0.779 1065 A CB 0.143 19.053 19.000 -0.150 0.000 1.022 1065 A HN 0.814 nan 8.150 nan 0.000 0.492 1066 S N 1.469 117.084 115.700 -0.141 0.000 2.638 1066 S HA 0.702 5.174 4.470 0.003 0.000 0.274 1066 S C -2.643 171.907 174.600 -0.084 0.000 1.157 1066 S CA -1.056 57.072 58.200 -0.120 0.000 0.826 1066 S CB 1.386 64.516 63.200 -0.117 0.000 1.139 1066 S HN 0.214 nan 8.310 nan 0.000 0.474 1067 P HA -0.002 nan 4.420 nan 0.000 0.219 1067 P C 0.520 177.793 177.300 -0.045 0.000 1.146 1067 P CA 1.279 64.347 63.100 -0.053 0.000 0.808 1067 P CB -0.009 31.664 31.700 -0.046 0.000 0.779 1068 K N -1.092 119.280 120.400 -0.047 0.000 2.417 1068 K HA 0.352 4.674 4.320 0.003 0.000 0.196 1068 K C 0.909 177.485 176.600 -0.039 0.000 1.023 1068 K CA 0.311 56.575 56.287 -0.038 0.000 1.122 1068 K CB 0.155 32.635 32.500 -0.035 0.000 0.850 1068 K HN 0.157 nan 8.250 nan 0.000 0.521 1069 G N 2.338 111.109 108.800 -0.048 0.000 2.549 1069 G HA2 -0.155 3.807 3.960 0.003 0.000 0.404 1069 G HA3 -0.155 3.807 3.960 0.003 0.000 0.404 1069 G C -3.107 171.758 174.900 -0.059 0.000 1.292 1069 G CA -1.233 43.838 45.100 -0.047 0.000 0.935 1069 G HN -0.121 nan 8.290 nan 0.000 0.512 1070 P HA 0.458 nan 4.420 nan 0.000 0.271 1070 P C -0.188 177.088 177.300 -0.039 0.000 1.216 1070 P CA -0.108 62.959 63.100 -0.057 0.000 0.771 1070 P CB 1.340 33.021 31.700 -0.031 0.000 0.864 1071 V N 3.882 123.764 119.914 -0.053 0.000 2.384 1071 V HA 0.222 4.344 4.120 0.003 0.000 0.287 1071 V C 0.729 176.896 176.094 0.121 0.000 1.020 1071 V CA -0.354 61.947 62.300 0.002 0.000 0.850 1071 V CB 1.295 33.095 31.823 -0.037 0.000 0.987 1071 V HN 0.495 nan 8.190 nan 0.000 0.436 1072 T N 4.620 119.247 114.554 0.122 0.000 2.926 1072 T HA 0.146 4.498 4.350 0.003 0.000 0.307 1072 T C 0.279 175.105 174.700 0.212 0.000 1.059 1072 T CA -0.112 62.080 62.100 0.153 0.000 1.122 1072 T CB 0.366 69.271 68.868 0.062 0.000 0.972 1072 T HN 0.711 nan 8.240 nan 0.000 0.545 1073 Q N 1.887 121.769 119.800 0.136 0.000 2.349 1073 Q HA 0.066 4.408 4.340 0.003 0.000 0.287 1073 Q C 1.223 177.119 176.000 -0.173 0.000 1.044 1073 Q CA 0.049 55.758 55.803 -0.156 0.000 0.918 1073 Q CB 0.458 29.010 28.738 -0.311 0.000 1.242 1073 Q HN 0.658 nan 8.270 nan 0.000 0.405 1074 M N 2.117 121.540 119.600 -0.294 0.000 2.394 1074 M HA 0.010 4.492 4.480 0.003 0.000 0.266 1074 M C -0.806 175.068 176.300 -0.711 0.000 1.098 1074 M CA 1.177 56.164 55.300 -0.521 0.000 1.149 1074 M CB 0.661 32.871 32.600 -0.651 0.000 1.369 1074 M HN 0.557 nan 8.290 nan 0.000 0.450 1075 Y N -0.912 119.309 120.300 -0.131 0.000 2.470 1075 Y HA 0.437 4.989 4.550 0.004 0.000 0.341 1075 Y C -0.905 174.968 175.900 -0.045 0.000 1.021 1075 Y CA -1.259 56.820 58.100 -0.035 0.000 1.025 1075 Y CB 1.973 40.481 38.460 0.081 0.000 1.266 1075 Y HN -0.215 nan 8.280 nan 0.000 0.448 1076 T N 2.824 117.470 114.554 0.154 0.000 3.011 1076 T HA 0.304 4.656 4.350 0.003 0.000 0.303 1076 T C -1.377 173.369 174.700 0.077 0.000 0.997 1076 T CA -0.924 61.239 62.100 0.105 0.000 1.007 1076 T CB 0.905 69.822 68.868 0.082 0.000 1.017 1076 T HN 0.488 nan 8.240 nan 0.000 0.443 1077 N N 2.827 121.557 118.700 0.051 0.000 2.609 1077 N HA 0.160 4.902 4.740 0.003 0.000 0.268 1077 N C 0.785 176.214 175.510 -0.135 0.000 1.106 1077 N CA -0.365 52.663 53.050 -0.036 0.000 0.823 1077 N CB 1.835 40.317 38.487 -0.008 0.000 1.263 1077 N HN 0.385 nan 8.380 nan 0.000 0.533 1078 V N 2.770 122.486 119.914 -0.331 0.000 2.392 1078 V HA -0.168 3.954 4.120 0.003 0.000 0.249 1078 V C 1.207 177.151 176.094 -0.250 0.000 1.059 1078 V CA 1.976 63.949 62.300 -0.546 0.000 1.051 1078 V CB -0.029 31.326 31.823 -0.780 0.000 0.658 1078 V HN 0.546 nan 8.190 nan 0.000 0.455 1079 D N -0.173 120.126 120.400 -0.168 0.000 2.178 1079 D HA -0.129 4.513 4.640 0.003 0.000 0.202 1079 D C 2.060 178.311 176.300 -0.083 0.000 0.974 1079 D CA 1.246 55.181 54.000 -0.109 0.000 0.841 1079 D CB -0.099 40.649 40.800 -0.088 0.000 0.953 1079 D HN 0.516 nan 8.370 nan 0.000 0.478 1080 K N 0.213 120.568 120.400 -0.076 0.000 2.393 1080 K HA -0.025 4.297 4.320 0.003 0.000 0.193 1080 K C -0.021 176.560 176.600 -0.032 0.000 1.026 1080 K CA 0.021 56.272 56.287 -0.061 0.000 1.064 1080 K CB 0.579 33.039 32.500 -0.067 0.000 0.833 1080 K HN -0.175 nan 8.250 nan 0.000 0.521 1081 D N 0.955 121.346 120.400 -0.014 0.000 2.746 1081 D HA -0.177 4.465 4.640 0.003 0.000 0.236 1081 D C -1.476 174.872 176.300 0.081 0.000 1.129 1081 D CA 0.473 54.512 54.000 0.066 0.000 0.691 1081 D CB -0.926 39.930 40.800 0.094 0.000 1.077 1081 D HN 0.061 nan 8.370 nan 0.000 0.432 1082 L N 0.209 121.481 121.223 0.082 0.000 2.410 1082 L HA 0.760 5.102 4.340 0.003 0.000 0.270 1082 L C -0.792 176.170 176.870 0.154 0.000 0.983 1082 L CA -0.853 54.047 54.840 0.100 0.000 0.822 1082 L CB 2.063 44.143 42.059 0.036 0.000 1.285 1082 L HN 0.066 nan 8.230 nan 0.000 0.409 1083 V N 1.156 121.150 119.914 0.133 0.000 3.040 1083 V HA 1.103 5.225 4.120 0.003 0.000 0.312 1083 V C -0.415 175.660 176.094 -0.032 0.000 1.115 1083 V CA 0.029 62.324 62.300 -0.009 0.000 0.998 1083 V CB 1.615 33.289 31.823 -0.249 0.000 1.042 1083 V HN 1.028 nan 8.190 nan 0.000 0.433 1084 G N 1.763 110.408 108.800 -0.258 0.000 2.719 1084 G HA2 0.646 4.608 3.960 0.003 0.000 0.298 1084 G HA3 0.646 4.608 3.960 0.003 0.000 0.298 1084 G C -1.675 172.900 174.900 -0.541 0.000 1.411 1084 G CA -0.601 44.228 45.100 -0.452 0.000 0.991 1084 G HN 0.765 nan 8.290 nan 0.000 0.509 1085 W N 0.367 121.544 121.300 -0.206 0.000 2.799 1085 W HA 0.461 5.123 4.660 0.003 0.000 0.349 1085 W C 0.016 176.408 176.519 -0.211 0.000 1.100 1085 W CA -0.954 56.289 57.345 -0.171 0.000 1.174 1085 W CB 2.057 31.451 29.460 -0.109 0.000 1.427 1085 W HN 0.555 nan 8.180 nan 0.000 0.547 1086 Q N 1.634 121.474 119.800 0.066 0.000 2.304 1086 Q HA 0.294 4.636 4.340 0.003 0.000 0.301 1086 Q C 0.030 176.034 176.000 0.008 0.000 1.063 1086 Q CA 0.378 56.178 55.803 -0.006 0.000 0.947 1086 Q CB 0.817 29.548 28.738 -0.012 0.000 1.201 1086 Q HN 0.399 nan 8.270 nan 0.000 0.389 1087 A N 6.004 128.813 122.820 -0.019 0.000 2.462 1087 A HA 0.399 4.721 4.320 0.003 0.000 0.243 1087 A C -2.124 175.450 177.584 -0.017 0.000 1.076 1087 A CA -1.131 50.899 52.037 -0.012 0.000 0.773 1087 A CB -0.374 18.622 19.000 -0.007 0.000 1.010 1087 A HN 0.724 nan 8.150 nan 0.000 0.493 1088 P HA 0.412 nan 4.420 nan 0.000 0.271 1088 P C 0.115 177.396 177.300 -0.032 0.000 1.218 1088 P CA 0.205 63.277 63.100 -0.046 0.000 0.780 1088 P CB 0.263 31.921 31.700 -0.070 0.000 0.901 1089 Q N 1.514 121.295 119.800 -0.032 0.000 2.262 1089 Q HA 0.366 4.708 4.340 0.003 0.000 0.298 1089 Q C 1.353 177.338 176.000 -0.025 0.000 1.083 1089 Q CA 0.548 56.336 55.803 -0.024 0.000 0.962 1089 Q CB -1.171 27.552 28.738 -0.025 0.000 1.104 1089 Q HN 0.956 nan 8.270 nan 0.000 0.376 1090 G N 0.656 109.446 108.800 -0.018 0.000 2.259 1090 G HA2 -0.171 3.791 3.960 0.003 0.000 0.217 1090 G HA3 -0.171 3.791 3.960 0.003 0.000 0.217 1090 G C 0.822 175.713 174.900 -0.015 0.000 1.001 1090 G CA 0.650 45.740 45.100 -0.017 0.000 0.627 1090 G HN 2.113 nan 8.290 nan 0.000 0.501 1091 S N 0.107 115.799 115.700 -0.014 0.000 2.614 1091 S HA 0.805 5.277 4.470 0.003 0.000 0.265 1091 S C 0.215 174.817 174.600 0.004 0.000 1.303 1091 S CA -0.048 58.148 58.200 -0.007 0.000 1.000 1091 S CB 1.735 64.931 63.200 -0.007 0.000 0.935 1091 S HN 0.644 nan 8.310 nan 0.000 0.551 1092 R N 0.146 120.654 120.500 0.013 0.000 2.854 1092 R HA 0.614 4.956 4.340 0.003 0.000 0.271 1092 R C -0.878 175.445 176.300 0.038 0.000 0.994 1092 R CA -0.692 55.421 56.100 0.022 0.000 0.945 1092 R CB 2.216 32.528 30.300 0.020 0.000 1.194 1092 R HN 0.667 nan 8.270 nan 0.000 0.476 1093 S N 1.239 116.968 115.700 0.049 0.000 2.565 1093 S HA 0.443 4.915 4.470 0.003 0.000 0.290 1093 S C -0.107 174.536 174.600 0.072 0.000 1.150 1093 S CA -0.746 57.497 58.200 0.072 0.000 1.058 1093 S CB 0.884 64.132 63.200 0.081 0.000 1.032 1093 S HN 0.281 nan 8.310 nan 0.000 0.510 1094 L N 2.168 123.446 121.223 0.091 0.000 2.439 1094 L HA 0.250 4.592 4.340 0.003 0.000 0.269 1094 L C 0.539 177.455 176.870 0.076 0.000 1.179 1094 L CA -0.242 54.654 54.840 0.092 0.000 0.828 1094 L CB 0.373 42.494 42.059 0.103 0.000 1.106 1094 L HN 0.556 nan 8.230 nan 0.000 0.467 1095 T N 3.161 117.749 114.554 0.057 0.000 2.817 1095 T HA 0.248 4.600 4.350 0.003 0.000 0.293 1095 T C -2.336 172.344 174.700 -0.032 0.000 0.964 1095 T CA -1.199 60.878 62.100 -0.038 0.000 1.085 1095 T CB 0.798 69.542 68.868 -0.207 0.000 0.921 1095 T HN 0.361 nan 8.240 nan 0.000 0.502 1096 P HA 0.069 nan 4.420 nan 0.000 0.266 1096 P C 0.186 177.471 177.300 -0.026 0.000 1.195 1096 P CA -0.571 62.526 63.100 -0.004 0.000 0.768 1096 P CB 0.320 32.017 31.700 -0.005 0.000 0.838 1097 C N 3.785 123.118 119.300 0.055 0.000 2.648 1097 C HA 0.183 4.645 4.460 0.003 0.000 0.419 1097 C C 1.901 176.923 174.990 0.054 0.000 1.352 1097 C CA 0.815 59.897 59.018 0.106 0.000 1.816 1097 C CB -1.224 26.586 27.740 0.116 0.000 2.598 1097 C HN 0.758 nan 8.230 nan 0.000 0.598 1098 T N 0.677 115.268 114.554 0.062 0.000 3.044 1098 T HA 0.017 4.369 4.350 0.003 0.000 0.260 1098 T C 1.177 175.911 174.700 0.056 0.000 1.019 1098 T CA 0.613 62.736 62.100 0.038 0.000 0.921 1098 T CB -0.659 68.214 68.868 0.009 0.000 1.053 1098 T HN 0.956 nan 8.240 nan 0.000 0.533 1099 C N 0.641 119.991 119.300 0.084 0.000 2.696 1099 C HA 0.704 5.166 4.460 0.003 0.000 0.264 1099 C C 2.316 177.337 174.990 0.051 0.000 1.288 1099 C CA -0.223 58.836 59.018 0.069 0.000 1.717 1099 C CB -1.299 26.489 27.740 0.080 0.000 1.893 1099 C HN 0.805 nan 8.230 nan 0.000 0.577 1100 G N 1.270 110.101 108.800 0.051 0.000 2.155 1100 G HA2 -0.251 3.711 3.960 0.003 0.000 0.257 1100 G HA3 -0.251 3.711 3.960 0.003 0.000 0.257 1100 G C 0.226 175.150 174.900 0.040 0.000 0.983 1100 G CA 0.636 45.762 45.100 0.042 0.000 0.676 1100 G HN 1.029 nan 8.290 nan 0.000 0.528 1101 S N -0.498 115.228 115.700 0.043 0.000 2.562 1101 S HA 0.510 4.982 4.470 0.003 0.000 0.281 1101 S C 1.480 176.097 174.600 0.028 0.000 1.333 1101 S CA 0.744 58.965 58.200 0.036 0.000 1.052 1101 S CB 0.971 64.197 63.200 0.043 0.000 0.884 1101 S HN 0.495 nan 8.310 nan 0.000 0.506 1102 S N 2.466 118.177 115.700 0.018 0.000 2.556 1102 S HA 0.155 4.627 4.470 0.003 0.000 0.216 1102 S C -0.526 174.059 174.600 -0.026 0.000 0.970 1102 S CA -0.303 57.903 58.200 0.009 0.000 0.912 1102 S CB -0.001 63.208 63.200 0.014 0.000 0.790 1102 S HN 0.707 nan 8.310 nan 0.000 0.504 1103 D N 2.291 122.670 120.400 -0.034 0.000 2.396 1103 D HA 0.358 5.000 4.640 0.003 0.000 0.225 1103 D C -0.292 175.909 176.300 -0.164 0.000 1.121 1103 D CA 0.026 53.962 54.000 -0.106 0.000 0.853 1103 D CB 1.018 41.786 40.800 -0.053 0.000 1.043 1103 D HN 0.226 nan 8.370 nan 0.000 0.500 1104 L N 1.505 122.547 121.223 -0.303 0.000 2.304 1104 L HA 0.521 4.863 4.340 0.003 0.000 0.268 1104 L C -0.778 175.719 176.870 -0.622 0.000 1.010 1104 L CA -1.115 53.557 54.840 -0.279 0.000 0.813 1104 L CB 1.135 43.057 42.059 -0.228 0.000 1.315 1104 L HN 0.243 nan 8.230 nan 0.000 0.445 1105 Y N 1.088 121.328 120.300 -0.100 0.000 2.331 1105 Y HA 0.395 4.946 4.550 0.002 0.000 0.326 1105 Y C -0.517 175.316 175.900 -0.110 0.000 1.020 1105 Y CA -0.621 57.427 58.100 -0.087 0.000 1.136 1105 Y CB 1.933 40.354 38.460 -0.064 0.000 1.157 1105 Y HN 0.256 nan 8.280 nan 0.000 0.444 1106 L N 4.757 125.956 121.223 -0.040 0.000 2.290 1106 L HA 0.628 4.970 4.340 0.003 0.000 0.284 1106 L C -0.930 175.918 176.870 -0.036 0.000 1.078 1106 L CA -0.383 54.396 54.840 -0.101 0.000 0.815 1106 L CB 0.801 42.718 42.059 -0.237 0.000 1.162 1106 L HN 0.414 nan 8.230 nan 0.000 0.435 1107 V N 4.642 124.543 119.914 -0.021 0.000 2.370 1107 V HA 0.433 4.555 4.120 0.003 0.000 0.279 1107 V C 0.642 176.735 176.094 -0.002 0.000 1.029 1107 V CA -0.227 62.076 62.300 0.003 0.000 0.870 1107 V CB 0.986 32.819 31.823 0.016 0.000 0.984 1107 V HN 0.949 nan 8.190 nan 0.000 0.451 1108 T N 2.249 116.805 114.554 0.004 0.000 2.881 1108 T HA 0.293 4.645 4.350 0.003 0.000 0.278 1108 T C 1.091 175.782 174.700 -0.015 0.000 0.982 1108 T CA -0.534 61.572 62.100 0.010 0.000 0.989 1108 T CB 1.167 70.060 68.868 0.042 0.000 1.058 1108 T HN 0.532 nan 8.240 nan 0.000 0.529 1109 R N -0.531 119.918 120.500 -0.084 0.000 2.193 1109 R HA -0.085 4.257 4.340 0.003 0.000 0.229 1109 R C 1.127 177.276 176.300 -0.251 0.000 1.110 1109 R CA 0.989 56.980 56.100 -0.182 0.000 0.988 1109 R CB -0.308 29.831 30.300 -0.267 0.000 0.871 1109 R HN 0.702 nan 8.270 nan 0.000 0.458 1110 H N -0.819 118.261 119.070 0.017 0.000 2.526 1110 H HA 0.216 4.774 4.556 0.003 0.000 0.274 1110 H C 0.906 176.236 175.328 0.004 0.000 0.999 1110 H CA 0.647 56.694 56.048 -0.001 0.000 1.157 1110 H CB 0.806 30.547 29.762 -0.035 0.000 1.407 1110 H HN 0.272 nan 8.280 nan 0.000 0.568 1111 A N 0.782 123.646 122.820 0.074 0.000 2.952 1111 A HA -0.193 4.129 4.320 0.003 0.000 0.252 1111 A C -0.142 177.479 177.584 0.061 0.000 1.323 1111 A CA 0.738 52.808 52.037 0.055 0.000 0.957 1111 A CB -1.822 17.219 19.000 0.067 0.000 1.130 1111 A HN 0.344 nan 8.150 nan 0.000 0.799 1112 D N -0.264 120.178 120.400 0.069 0.000 2.382 1112 D HA 0.409 5.051 4.640 0.003 0.000 0.245 1112 D C 0.118 176.447 176.300 0.048 0.000 1.120 1112 D CA 0.329 54.362 54.000 0.055 0.000 0.890 1112 D CB 1.317 42.150 40.800 0.055 0.000 1.201 1112 D HN 0.254 nan 8.370 nan 0.000 0.433 1113 V N 4.031 123.979 119.914 0.057 0.000 2.334 1113 V HA 0.294 4.416 4.120 0.003 0.000 0.281 1113 V C 0.346 176.506 176.094 0.110 0.000 1.016 1113 V CA -0.597 61.752 62.300 0.081 0.000 0.832 1113 V CB 0.807 32.674 31.823 0.072 0.000 0.999 1113 V HN 0.334 nan 8.190 nan 0.000 0.439 1114 I N 7.552 128.167 120.570 0.075 0.000 2.355 1114 I HA 0.378 4.550 4.170 0.003 0.000 0.288 1114 I C -2.393 173.701 176.117 -0.038 0.000 0.999 1114 I CA -2.168 59.147 61.300 0.026 0.000 1.163 1114 I CB 2.230 40.217 38.000 -0.022 0.000 1.316 1114 I HN 0.374 nan 8.210 nan 0.000 0.454 1115 P HA 0.111 nan 4.420 nan 0.000 0.268 1115 P C -0.775 176.369 177.300 -0.260 0.000 1.204 1115 P CA 0.008 62.905 63.100 -0.338 0.000 0.768 1115 P CB 0.816 32.388 31.700 -0.214 0.000 0.842 1116 V N 4.315 124.032 119.914 -0.329 0.000 2.638 1116 V HA 0.420 4.542 4.120 0.003 0.000 0.306 1116 V C 0.068 176.055 176.094 -0.178 0.000 1.052 1116 V CA -0.795 61.389 62.300 -0.194 0.000 0.885 1116 V CB 2.228 33.953 31.823 -0.164 0.000 0.999 1116 V HN 0.345 nan 8.190 nan 0.000 0.424 1117 R N 3.880 124.321 120.500 -0.097 0.000 2.202 1117 R HA 0.385 4.727 4.340 0.003 0.000 0.334 1117 R C 0.024 176.320 176.300 -0.007 0.000 1.036 1117 R CA -0.305 55.758 56.100 -0.061 0.000 0.878 1117 R CB 0.384 30.659 30.300 -0.041 0.000 1.067 1117 R HN 0.727 nan 8.270 nan 0.000 0.457 1118 R N 3.278 123.784 120.500 0.010 0.000 2.570 1118 R HA 0.055 4.397 4.340 0.003 0.000 0.277 1118 R C 0.115 176.456 176.300 0.068 0.000 1.039 1118 R CA 0.176 56.327 56.100 0.086 0.000 1.065 1118 R CB 0.582 30.942 30.300 0.101 0.000 0.964 1118 R HN 0.619 nan 8.270 nan 0.000 0.428 1119 R N 2.172 122.721 120.500 0.082 0.000 2.344 1119 R HA 0.242 4.584 4.340 0.003 0.000 0.209 1119 R C 0.463 176.779 176.300 0.025 0.000 0.886 1119 R CA 0.586 56.711 56.100 0.041 0.000 1.040 1119 R CB 1.512 31.831 30.300 0.031 0.000 1.114 1119 R HN 0.874 nan 8.270 nan 0.000 0.547 1120 G N -0.369 108.450 108.800 0.031 0.000 2.474 1120 G HA2 -0.056 3.906 3.960 0.003 0.000 0.234 1120 G HA3 -0.056 3.906 3.960 0.003 0.000 0.234 1120 G C -0.299 174.595 174.900 -0.009 0.000 1.204 1120 G CA -0.235 44.867 45.100 0.004 0.000 0.939 1120 G HN -0.131 nan 8.290 nan 0.000 0.491 1121 D N -0.072 120.292 120.400 -0.060 0.000 2.106 1121 D HA -0.061 4.581 4.640 0.003 0.000 0.191 1121 D C 1.820 177.950 176.300 -0.284 0.000 0.997 1121 D CA 1.990 55.933 54.000 -0.095 0.000 0.834 1121 D CB 0.106 40.842 40.800 -0.108 0.000 0.956 1121 D HN 0.191 nan 8.370 nan 0.000 0.448 1122 S N -0.799 114.618 115.700 -0.473 0.000 2.846 1122 S HA 0.279 4.751 4.470 0.003 0.000 0.249 1122 S C 0.102 174.106 174.600 -0.994 0.000 1.028 1122 S CA -0.416 57.180 58.200 -1.006 0.000 1.043 1122 S CB 1.537 64.412 63.200 -0.541 0.000 0.990 1122 S HN 0.095 nan 8.310 nan 0.000 0.564 1123 R N 0.112 120.337 120.500 -0.458 0.000 2.808 1123 R HA 0.762 5.104 4.340 0.003 0.000 0.272 1123 R C -0.499 175.945 176.300 0.240 0.000 0.995 1123 R CA -0.868 55.201 56.100 -0.050 0.000 0.917 1123 R CB 1.944 32.219 30.300 -0.041 0.000 1.217 1123 R HN 0.189 nan 8.270 nan 0.000 0.471 1124 G N -0.040 108.905 108.800 0.242 0.000 2.718 1124 G HA2 0.428 4.390 3.960 0.003 0.000 0.295 1124 G HA3 0.428 4.390 3.960 0.003 0.000 0.295 1124 G C -1.281 173.673 174.900 0.091 0.000 1.421 1124 G CA -0.657 44.546 45.100 0.171 0.000 0.902 1124 G HN 0.505 nan 8.290 nan 0.000 0.501 1125 S N 0.323 116.048 115.700 0.041 0.000 2.509 1125 S HA 0.691 5.163 4.470 0.003 0.000 0.297 1125 S C -0.328 174.268 174.600 -0.008 0.000 1.118 1125 S CA -0.740 57.471 58.200 0.019 0.000 1.074 1125 S CB 1.652 64.858 63.200 0.010 0.000 1.038 1125 S HN 0.472 nan 8.310 nan 0.000 0.498 1126 L N 2.927 124.144 121.223 -0.010 0.000 2.416 1126 L HA 0.204 4.546 4.340 0.003 0.000 0.272 1126 L C 1.224 178.076 176.870 -0.031 0.000 1.161 1126 L CA -0.064 54.758 54.840 -0.030 0.000 0.845 1126 L CB 0.018 42.064 42.059 -0.021 0.000 1.119 1126 L HN 0.720 nan 8.230 nan 0.000 0.464 1127 L N 1.407 122.602 121.223 -0.047 0.000 2.093 1127 L HA -0.049 4.293 4.340 0.003 0.000 0.208 1127 L C 0.754 177.612 176.870 -0.020 0.000 1.085 1127 L CA 1.329 56.146 54.840 -0.038 0.000 0.755 1127 L CB -0.320 41.709 42.059 -0.050 0.000 0.904 1127 L HN 0.631 nan 8.230 nan 0.000 0.435 1128 S N -0.384 115.307 115.700 -0.015 0.000 2.521 1128 S HA 0.498 4.970 4.470 0.003 0.000 0.295 1128 S C -2.489 172.105 174.600 -0.010 0.000 1.098 1128 S CA -1.186 57.011 58.200 -0.006 0.000 0.999 1128 S CB 1.811 65.015 63.200 0.006 0.000 1.034 1128 S HN -0.055 nan 8.310 nan 0.000 0.483 1129 P HA 0.205 nan 4.420 nan 0.000 0.266 1129 P C -0.738 176.533 177.300 -0.049 0.000 1.195 1129 P CA -0.086 62.996 63.100 -0.030 0.000 0.768 1129 P CB 0.527 32.207 31.700 -0.034 0.000 0.838 1130 R N 2.658 123.113 120.500 -0.075 0.000 2.771 1130 R HA 0.500 4.842 4.340 0.003 0.000 0.274 1130 R C -2.615 173.544 176.300 -0.235 0.000 0.987 1130 R CA -2.262 53.734 56.100 -0.172 0.000 0.908 1130 R CB 1.803 32.073 30.300 -0.051 0.000 1.213 1130 R HN 0.276 nan 8.270 nan 0.000 0.468 1131 P HA 0.023 nan 4.420 nan 0.000 0.268 1131 P C 0.518 177.731 177.300 -0.145 0.000 1.205 1131 P CA -0.186 62.730 63.100 -0.306 0.000 0.771 1131 P CB 0.500 31.942 31.700 -0.429 0.000 0.858 1132 I N 3.101 123.650 120.570 -0.036 0.000 2.423 1132 I HA -0.259 3.913 4.170 0.003 0.000 0.254 1132 I C 1.877 178.058 176.117 0.106 0.000 1.151 1132 I CA 1.890 63.220 61.300 0.049 0.000 1.421 1132 I CB -0.852 37.177 38.000 0.048 0.000 1.079 1132 I HN 0.354 nan 8.210 nan 0.000 0.431 1133 S N -0.447 115.310 115.700 0.096 0.000 2.419 1133 S HA -0.235 4.237 4.470 0.003 0.000 0.235 1133 S C 2.046 176.844 174.600 0.329 0.000 1.019 1133 S CA 0.985 59.295 58.200 0.183 0.000 0.982 1133 S CB -1.009 62.290 63.200 0.165 0.000 0.789 1133 S HN 0.485 nan 8.310 nan 0.000 0.490 1134 Y N 1.702 122.061 120.300 0.098 0.000 2.421 1134 Y HA 0.225 4.777 4.550 0.003 0.000 0.292 1134 Y C 1.928 177.925 175.900 0.163 0.000 1.136 1134 Y CA -0.185 57.988 58.100 0.122 0.000 1.255 1134 Y CB -0.554 37.952 38.460 0.076 0.000 0.991 1134 Y HN 0.318 nan 8.280 nan 0.000 0.552 1135 L N -0.442 120.962 121.223 0.301 0.000 2.607 1135 L HA 0.135 4.477 4.340 0.003 0.000 0.228 1135 L C 1.282 178.326 176.870 0.290 0.000 1.123 1135 L CA 0.004 55.001 54.840 0.262 0.000 0.890 1135 L CB -0.725 41.486 42.059 0.253 0.000 1.103 1135 L HN -0.085 nan 8.230 nan 0.000 0.468 1136 K N 0.992 121.542 120.400 0.249 0.000 2.451 1136 K HA 0.388 4.710 4.320 0.003 0.000 0.280 1136 K C 1.254 177.969 176.600 0.192 0.000 1.020 1136 K CA 0.430 56.844 56.287 0.211 0.000 1.008 1136 K CB -0.410 32.199 32.500 0.182 0.000 0.917 1136 K HN 0.440 nan 8.250 nan 0.000 0.478 1137 G N 0.976 109.896 108.800 0.201 0.000 2.148 1137 G HA2 -0.233 3.729 3.960 0.003 0.000 0.254 1137 G HA3 -0.233 3.729 3.960 0.003 0.000 0.254 1137 G C 1.058 176.081 174.900 0.205 0.000 0.981 1137 G CA 0.784 46.002 45.100 0.197 0.000 0.670 1137 G HN 1.088 nan 8.290 nan 0.000 0.528 1138 S N -0.126 115.738 115.700 0.274 0.000 2.556 1138 S HA 0.559 5.031 4.470 0.003 0.000 0.216 1138 S C 1.478 176.365 174.600 0.477 0.000 0.970 1138 S CA 0.650 59.045 58.200 0.324 0.000 0.912 1138 S CB 0.399 63.772 63.200 0.288 0.000 0.790 1138 S HN 1.569 nan 8.310 nan 0.000 0.504 1139 A N 0.979 124.003 122.820 0.339 0.000 2.567 1139 A HA 0.456 4.778 4.320 0.003 0.000 0.240 1139 A C 1.510 179.214 177.584 0.201 0.000 1.053 1139 A CA 0.707 52.808 52.037 0.108 0.000 0.755 1139 A CB -0.641 18.341 19.000 -0.030 0.000 0.978 1139 A HN 0.947 nan 8.150 nan 0.000 0.507 1140 G N 1.458 110.368 108.800 0.183 0.000 2.194 1140 G HA2 0.009 3.971 3.960 0.003 0.000 0.236 1140 G HA3 0.009 3.971 3.960 0.003 0.000 0.236 1140 G C 0.916 175.963 174.900 0.245 0.000 0.987 1140 G CA 0.420 45.657 45.100 0.228 0.000 0.635 1140 G HN 1.943 nan 8.290 nan 0.000 0.520 1141 G N 0.550 109.513 108.800 0.271 0.000 2.599 1141 G HA2 0.651 4.613 3.960 0.003 0.000 0.264 1141 G HA3 0.651 4.613 3.960 0.003 0.000 0.264 1141 G C -2.081 172.929 174.900 0.183 0.000 1.200 1141 G CA -0.402 44.822 45.100 0.207 0.000 0.896 1141 G HN 0.328 nan 8.290 nan 0.000 0.536 1142 P HA 0.336 nan 4.420 nan 0.000 0.287 1142 P C -0.866 176.441 177.300 0.011 0.000 1.270 1142 P CA -0.577 62.566 63.100 0.071 0.000 0.844 1142 P CB 1.961 33.698 31.700 0.062 0.000 1.068 1143 L N 3.196 124.383 121.223 -0.059 0.000 2.272 1143 L HA 0.463 4.805 4.340 0.003 0.000 0.289 1143 L C 0.370 177.186 176.870 -0.090 0.000 1.032 1143 L CA -0.497 54.249 54.840 -0.157 0.000 0.810 1143 L CB 0.754 42.550 42.059 -0.439 0.000 1.205 1143 L HN 0.353 nan 8.230 nan 0.000 0.422 1144 L N 3.026 124.241 121.223 -0.013 0.000 2.334 1144 L HA 0.541 4.883 4.340 0.003 0.000 0.273 1144 L C 0.478 177.401 176.870 0.088 0.000 1.013 1144 L CA -0.791 54.071 54.840 0.037 0.000 0.816 1144 L CB 2.176 44.261 42.059 0.043 0.000 1.278 1144 L HN 0.690 nan 8.230 nan 0.000 0.431 1145 C N 0.242 119.582 119.300 0.067 0.000 2.553 1145 C HA 0.357 4.819 4.460 0.003 0.000 0.345 1145 C C -1.020 174.028 174.990 0.098 0.000 1.369 1145 C CA -1.079 57.993 59.018 0.090 0.000 2.447 1145 C CB 0.614 28.388 27.740 0.057 0.000 2.358 1145 C HN 0.688 nan 8.230 nan 0.000 0.676 1146 P HA -0.076 nan 4.420 nan 0.000 0.217 1146 P C 1.405 178.621 177.300 -0.139 0.000 1.148 1146 P CA 2.893 66.009 63.100 0.026 0.000 0.834 1146 P CB -0.206 31.537 31.700 0.072 0.000 0.783 1147 A N -1.280 121.435 122.820 -0.175 0.000 2.235 1147 A HA 0.374 4.696 4.320 0.003 0.000 0.208 1147 A C 1.718 179.051 177.584 -0.419 0.000 1.172 1147 A CA 0.920 52.761 52.037 -0.328 0.000 0.786 1147 A CB -1.274 17.452 19.000 -0.456 0.000 0.804 1147 A HN 0.267 nan 8.150 nan 0.000 0.479 1148 G N -1.385 107.251 108.800 -0.274 0.000 2.141 1148 G HA2 -0.249 3.713 3.960 0.003 0.000 0.242 1148 G HA3 -0.249 3.713 3.960 0.003 0.000 0.242 1148 G C 0.005 174.863 174.900 -0.071 0.000 0.982 1148 G CA 0.434 45.432 45.100 -0.170 0.000 0.662 1148 G HN 0.808 nan 8.290 nan 0.000 0.527 1149 H N 0.191 119.266 119.070 0.008 0.000 2.505 1149 H HA 0.628 5.185 4.556 0.002 0.000 0.355 1149 H C 0.799 176.135 175.328 0.013 0.000 1.179 1149 H CA -0.409 55.647 56.048 0.014 0.000 1.343 1149 H CB 1.260 31.031 29.762 0.015 0.000 1.501 1149 H HN 0.474 nan 8.280 nan 0.000 0.569 1150 A N 1.634 124.546 122.820 0.153 0.000 2.409 1150 A HA 0.239 4.561 4.320 0.003 0.000 0.267 1150 A C 0.716 178.330 177.584 0.049 0.000 1.127 1150 A CA -0.478 51.605 52.037 0.077 0.000 0.795 1150 A CB 0.209 19.251 19.000 0.069 0.000 1.061 1150 A HN 0.585 nan 8.150 nan 0.000 0.502 1151 V N 2.346 122.261 119.914 0.002 0.000 3.263 1151 V HA 0.427 4.549 4.120 0.003 0.000 0.248 1151 V C 1.244 177.339 176.094 0.001 0.000 1.145 1151 V CA 1.270 63.562 62.300 -0.014 0.000 1.107 1151 V CB -0.230 31.547 31.823 -0.076 0.000 0.797 1151 V HN 1.271 nan 8.190 nan 0.000 0.467 1152 G N -0.475 108.296 108.800 -0.047 0.000 2.342 1152 G HA2 0.458 4.420 3.960 0.003 0.000 0.297 1152 G HA3 0.458 4.420 3.960 0.003 0.000 0.297 1152 G C -2.070 172.862 174.900 0.053 0.000 1.313 1152 G CA -0.578 44.564 45.100 0.071 0.000 0.830 1152 G HN -0.168 nan 8.290 nan 0.000 0.506 1153 I N 1.105 121.762 120.570 0.145 0.000 2.362 1153 I HA 0.350 4.522 4.170 0.003 0.000 0.289 1153 I C -0.276 176.005 176.117 0.274 0.000 0.994 1153 I CA -0.917 60.477 61.300 0.157 0.000 1.158 1153 I CB 1.130 39.179 38.000 0.083 0.000 1.315 1153 I HN 0.458 nan 8.210 nan 0.000 0.451 1154 F N 7.408 127.429 119.950 0.119 0.000 2.578 1154 F HA 0.095 4.624 4.527 0.003 0.000 0.376 1154 F C 1.322 177.218 175.800 0.159 0.000 1.085 1154 F CA 0.566 58.657 58.000 0.152 0.000 1.260 1154 F CB 0.542 39.608 39.000 0.109 0.000 1.095 1154 F HN 0.618 nan 8.300 nan 0.000 0.573 1155 R N 3.640 123.925 120.500 -0.358 0.000 2.215 1155 R HA 0.613 4.955 4.340 0.003 0.000 0.190 1155 R C -0.856 175.116 176.300 -0.547 0.000 0.968 1155 R CA 0.670 56.581 56.100 -0.315 0.000 1.122 1155 R CB 0.393 30.648 30.300 -0.074 0.000 1.151 1155 R HN 0.690 nan 8.270 nan 0.000 0.582 1156 A N 0.325 122.790 122.820 -0.592 0.000 2.604 1156 A HA 0.720 5.042 4.320 0.003 0.000 0.295 1156 A C -1.733 175.863 177.584 0.021 0.000 1.067 1156 A CA -0.396 51.449 52.037 -0.322 0.000 0.683 1156 A CB 1.529 20.429 19.000 -0.167 0.000 1.281 1156 A HN 0.317 nan 8.150 nan 0.000 0.407 1157 A N 0.468 123.376 122.820 0.147 0.000 2.340 1157 A HA 0.765 5.087 4.320 0.003 0.000 0.331 1157 A C -0.619 177.031 177.584 0.109 0.000 1.140 1157 A CA -0.516 51.668 52.037 0.244 0.000 0.801 1157 A CB 1.127 20.322 19.000 0.324 0.000 1.234 1157 A HN 1.468 nan 8.150 nan 0.000 0.469 1158 V N 2.025 121.996 119.914 0.094 0.000 2.427 1158 V HA 0.658 4.780 4.120 0.003 0.000 0.286 1158 V C 0.375 176.495 176.094 0.043 0.000 1.034 1158 V CA 0.075 62.405 62.300 0.050 0.000 0.893 1158 V CB 1.123 32.969 31.823 0.038 0.000 0.982 1158 V HN 1.158 nan 8.190 nan 0.000 0.452 1159 S N 2.812 118.528 115.700 0.027 0.000 2.627 1159 S HA 0.822 5.294 4.470 0.003 0.000 0.283 1159 S C -0.711 173.893 174.600 0.007 0.000 1.127 1159 S CA -0.728 57.483 58.200 0.018 0.000 0.863 1159 S CB 2.439 65.651 63.200 0.020 0.000 1.121 1159 S HN 0.577 nan 8.310 nan 0.000 0.479 1160 T N 1.699 116.254 114.554 0.001 0.000 2.921 1160 T HA 0.554 4.906 4.350 0.003 0.000 0.297 1160 T C -0.541 174.155 174.700 -0.007 0.000 1.013 1160 T CA -0.861 61.238 62.100 -0.002 0.000 0.990 1160 T CB 1.183 70.048 68.868 -0.003 0.000 1.023 1160 T HN 0.784 nan 8.240 nan 0.000 0.447 1161 R N 1.765 122.262 120.500 -0.006 0.000 3.387 1161 R HA -0.249 4.093 4.340 0.003 0.000 0.254 1161 R C 1.181 177.474 176.300 -0.012 0.000 1.006 1161 R CA 0.785 56.880 56.100 -0.008 0.000 0.677 1161 R CB -2.119 28.175 30.300 -0.009 0.000 1.063 1161 R HN 1.296 nan 8.270 nan 0.000 0.453 1162 G N -1.814 106.980 108.800 -0.009 0.000 2.179 1162 G HA2 -0.319 3.643 3.960 0.003 0.000 0.260 1162 G HA3 -0.319 3.643 3.960 0.003 0.000 0.260 1162 G C 0.133 175.016 174.900 -0.028 0.000 0.977 1162 G CA 0.062 45.155 45.100 -0.012 0.000 0.641 1162 G HN 0.292 nan 8.290 nan 0.000 0.533 1163 V N 1.197 121.095 119.914 -0.027 0.000 2.384 1163 V HA 0.757 4.879 4.120 0.003 0.000 0.287 1163 V C 0.768 176.850 176.094 -0.019 0.000 1.020 1163 V CA -0.455 61.820 62.300 -0.042 0.000 0.850 1163 V CB 1.385 33.182 31.823 -0.042 0.000 0.987 1163 V HN 1.070 nan 8.190 nan 0.000 0.436 1164 A N 4.111 126.921 122.820 -0.016 0.000 2.454 1164 A HA 0.616 4.938 4.320 0.003 0.000 0.260 1164 A C 0.942 178.531 177.584 0.008 0.000 1.106 1164 A CA 0.436 52.482 52.037 0.015 0.000 0.780 1164 A CB 0.450 19.472 19.000 0.037 0.000 1.044 1164 A HN 1.108 nan 8.150 nan 0.000 0.498 1165 K N 0.885 121.296 120.400 0.019 0.000 2.399 1165 K HA 0.695 5.017 4.320 0.003 0.000 0.196 1165 K C 0.571 177.186 176.600 0.025 0.000 1.117 1165 K CA 1.411 57.706 56.287 0.013 0.000 0.965 1165 K CB 0.145 32.650 32.500 0.009 0.000 0.983 1165 K HN 2.124 nan 8.250 nan 0.000 0.531 1166 A N -0.161 122.688 122.820 0.048 0.000 2.587 1166 A HA 0.735 5.057 4.320 0.003 0.000 0.293 1166 A C -0.800 176.861 177.584 0.127 0.000 1.087 1166 A CA -0.001 52.077 52.037 0.070 0.000 0.692 1166 A CB 1.399 20.434 19.000 0.057 0.000 1.291 1166 A HN 0.969 nan 8.150 nan 0.000 0.407 1167 V N -1.273 118.746 119.914 0.174 0.000 2.960 1167 V HA 0.868 4.990 4.120 0.003 0.000 0.315 1167 V C -1.057 175.217 176.094 0.301 0.000 1.087 1167 V CA -0.729 61.763 62.300 0.320 0.000 0.982 1167 V CB 1.905 33.926 31.823 0.331 0.000 1.039 1167 V HN 0.896 nan 8.190 nan 0.000 0.437 1168 D N 1.520 122.104 120.400 0.306 0.000 2.362 1168 D HA 0.734 5.376 4.640 0.003 0.000 0.247 1168 D C -0.892 175.566 176.300 0.263 0.000 1.050 1168 D CA -0.323 53.759 54.000 0.136 0.000 0.839 1168 D CB 1.855 42.669 40.800 0.024 0.000 1.283 1168 D HN 0.693 nan 8.370 nan 0.000 0.477 1169 F N 0.724 120.723 119.950 0.081 0.000 2.643 1169 F HA 0.618 5.146 4.527 0.002 0.000 0.314 1169 F C -1.155 174.651 175.800 0.010 0.000 1.096 1169 F CA -1.303 56.745 58.000 0.079 0.000 0.953 1169 F CB 0.852 39.932 39.000 0.133 0.000 1.345 1169 F HN 0.107 nan 8.300 nan 0.000 0.468 1170 I N 3.755 124.442 120.570 0.195 0.000 2.304 1170 I HA 0.345 4.517 4.170 0.003 0.000 0.291 1170 I C -2.282 173.904 176.117 0.114 0.000 1.018 1170 I CA -2.047 59.268 61.300 0.025 0.000 1.260 1170 I CB 1.217 39.194 38.000 -0.038 0.000 1.390 1170 I HN 0.324 nan 8.210 nan 0.000 0.475 1171 P HA 0.003 nan 4.420 nan 0.000 0.275 1171 P C 0.943 178.238 177.300 -0.008 0.000 1.228 1171 P CA -0.182 62.998 63.100 0.132 0.000 0.786 1171 P CB 1.541 33.271 31.700 0.051 0.000 0.927 1172 V N 2.488 122.405 119.914 0.004 0.000 2.380 1172 V HA -0.315 3.807 4.120 0.003 0.000 0.251 1172 V C 1.858 177.892 176.094 -0.101 0.000 1.063 1172 V CA 2.378 64.630 62.300 -0.079 0.000 1.055 1172 V CB -1.100 30.704 31.823 -0.032 0.000 0.657 1172 V HN 0.496 nan 8.190 nan 0.000 0.455 1173 E N 0.161 120.327 120.200 -0.057 0.000 2.160 1173 E HA -0.188 4.164 4.350 0.003 0.000 0.195 1173 E C 2.404 178.945 176.600 -0.099 0.000 0.991 1173 E CA 1.552 57.915 56.400 -0.062 0.000 0.810 1173 E CB -0.579 29.099 29.700 -0.037 0.000 0.742 1173 E HN 0.647 nan 8.360 nan 0.000 0.466 1174 S N -0.097 115.529 115.700 -0.124 0.000 2.383 1174 S HA -0.061 4.411 4.470 0.003 0.000 0.227 1174 S C 1.789 176.240 174.600 -0.249 0.000 1.026 1174 S CA 0.637 58.743 58.200 -0.157 0.000 0.981 1174 S CB -0.201 62.910 63.200 -0.148 0.000 0.818 1174 S HN 0.200 nan 8.310 nan 0.000 0.472 1175 L N 1.072 122.071 121.223 -0.373 0.000 2.012 1175 L HA -0.140 4.202 4.340 0.003 0.000 0.210 1175 L C 2.699 179.369 176.870 -0.333 0.000 1.073 1175 L CA 1.855 56.322 54.840 -0.622 0.000 0.748 1175 L CB -0.918 40.589 42.059 -0.920 0.000 0.891 1175 L HN 0.400 nan 8.230 nan 0.000 0.431 1176 E N -0.165 119.922 120.200 -0.187 0.000 2.085 1176 E HA -0.187 4.165 4.350 0.003 0.000 0.194 1176 E C 2.137 178.688 176.600 -0.081 0.000 0.994 1176 E CA 1.805 58.154 56.400 -0.086 0.000 0.801 1176 E CB -0.198 29.472 29.700 -0.049 0.000 0.743 1176 E HN 0.477 nan 8.360 nan 0.000 0.453 1177 T N 0.464 114.960 114.554 -0.096 0.000 2.788 1177 T HA -0.133 4.219 4.350 0.003 0.000 0.268 1177 T C 2.000 176.653 174.700 -0.077 0.000 1.044 1177 T CA 1.582 63.639 62.100 -0.072 0.000 1.139 1177 T CB -0.345 68.481 68.868 -0.070 0.000 0.867 1177 T HN 0.162 nan 8.240 nan 0.000 0.454 1178 T N 1.900 116.375 114.554 -0.133 0.000 2.833 1178 T HA 0.038 4.390 4.350 0.003 0.000 0.269 1178 T C 1.994 176.575 174.700 -0.198 0.000 1.054 1178 T CA 1.006 63.019 62.100 -0.145 0.000 1.135 1178 T CB -0.260 68.491 68.868 -0.196 0.000 0.869 1178 T HN 0.345 nan 8.240 nan 0.000 0.466 1179 M N 0.773 120.249 119.600 -0.207 0.000 2.193 1179 M HA 0.068 4.550 4.480 0.003 0.000 0.265 1179 M C 1.910 178.239 176.300 0.047 0.000 1.071 1179 M CA 0.602 55.822 55.300 -0.134 0.000 1.140 1179 M CB -0.412 32.172 32.600 -0.026 0.000 1.369 1179 M HN 0.188 nan 8.290 nan 0.000 0.423 1180 R N 0.000 120.512 120.500 0.020 0.000 2.786 1180 R HA 0.000 4.342 4.340 0.003 0.000 0.208 1180 R CA 0.000 56.122 56.100 0.037 0.000 0.921 1180 R CB 0.000 30.308 30.300 0.013 0.000 0.687 1180 R HN 0.000 nan 8.270 nan 0.000 0.535