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 3m5l_1_A DATA FIRST_RESID 982 DATA SEQUENCE HMASMKKKGS VVIVGRINLS GDTAYAQQTR GEEGCQETSQ TGRDKNQVEG DATA SEQUENCE EVQIVSTATQ TFLATSINGV LWTVYHGAGT RTIASPKGPV TQMYTNVDKD DATA SEQUENCE LVGWQAPQGS RSLTPCTCGS SDLYLVTRHA DVIPVRRRGD SRGSLLSPRP DATA SEQUENCE ISYLKGSAGG PLLCPAGHAV GIFRAAVSTR GVAKAVDFIP VESLETTM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 982 H HA 0.000 nan 4.556 nan 0.000 0.296 982 H C 0.000 175.331 175.328 0.005 0.000 0.993 982 H CA 0.000 56.051 56.048 0.005 0.000 1.023 982 H CB 0.000 29.764 29.762 0.004 0.000 1.292 983 M N 0.856 120.518 119.600 0.104 0.000 2.159 983 M HA 0.024 4.511 4.480 0.013 0.000 0.263 983 M C 2.262 178.570 176.300 0.014 0.000 1.063 983 M CA 2.029 57.349 55.300 0.034 0.000 1.110 983 M CB -1.491 31.140 32.600 0.052 0.000 1.374 983 M HN 0.862 nan 8.290 nan 0.000 0.411 984 A N -0.030 122.853 122.820 0.105 0.000 2.019 984 A HA -0.079 4.249 4.320 0.013 0.000 0.219 984 A C 2.200 179.776 177.584 -0.013 0.000 1.164 984 A CA 1.939 54.026 52.037 0.083 0.000 0.644 984 A CB -0.659 18.445 19.000 0.172 0.000 0.805 984 A HN 0.601 nan 8.150 nan 0.000 0.449 985 S N -1.652 113.927 115.700 -0.202 0.000 2.540 985 S HA 0.340 4.817 4.470 0.013 0.000 0.218 985 S C 0.541 175.028 174.600 -0.188 0.000 0.977 985 S CA -0.428 57.627 58.200 -0.242 0.000 0.918 985 S CB -0.211 62.713 63.200 -0.460 0.000 0.806 985 S HN 0.236 nan 8.310 nan 0.000 0.496 986 M N 3.063 122.575 119.600 -0.146 0.000 2.246 986 M HA 0.287 4.774 4.480 0.013 0.000 0.350 986 M C 0.293 176.560 176.300 -0.056 0.000 1.406 986 M CA 0.636 55.882 55.300 -0.090 0.000 1.089 986 M CB 0.045 32.610 32.600 -0.058 0.000 1.782 986 M HN 0.255 nan 8.290 nan 0.000 0.457 987 K N 1.933 122.306 120.400 -0.045 0.000 2.109 987 K HA 0.438 4.766 4.320 0.013 0.000 0.243 987 K C -0.318 176.272 176.600 -0.017 0.000 1.006 987 K CA -0.769 55.501 56.287 -0.028 0.000 0.917 987 K CB 1.045 33.530 32.500 -0.025 0.000 1.081 987 K HN 0.291 nan 8.250 nan 0.000 0.468 988 K N 1.267 121.661 120.400 -0.011 0.000 2.207 988 K HA 0.200 4.528 4.320 0.013 0.000 0.255 988 K C -0.923 175.677 176.600 -0.001 0.000 0.941 988 K CA -0.506 55.779 56.287 -0.003 0.000 0.825 988 K CB 1.194 33.693 32.500 -0.002 0.000 1.119 988 K HN 0.258 nan 8.250 nan 0.000 0.430 989 K N 1.426 121.829 120.400 0.004 0.000 2.295 989 K HA 0.205 4.533 4.320 0.013 0.000 0.270 989 K C 0.428 177.033 176.600 0.008 0.000 1.011 989 K CA -0.094 56.198 56.287 0.008 0.000 0.953 989 K CB 0.754 33.261 32.500 0.013 0.000 0.956 989 K HN 0.845 nan 8.250 nan 0.000 0.477 990 G N 0.923 109.726 108.800 0.005 0.000 2.653 990 G HA2 0.055 4.023 3.960 0.013 0.000 0.265 990 G HA3 0.055 4.023 3.960 0.013 0.000 0.265 990 G C -0.378 174.523 174.900 0.002 0.000 1.237 990 G CA -0.547 44.552 45.100 -0.002 0.000 0.946 990 G HN 0.493 nan 8.290 nan 0.000 0.522 991 S N -1.540 114.149 115.700 -0.019 0.000 2.617 991 S HA 0.301 4.779 4.470 0.013 0.000 0.269 991 S C 0.512 175.081 174.600 -0.051 0.000 1.292 991 S CA -0.625 57.553 58.200 -0.037 0.000 1.010 991 S CB 1.504 64.654 63.200 -0.084 0.000 0.944 991 S HN 0.448 nan 8.310 nan 0.000 0.536 992 V N 2.675 122.550 119.914 -0.066 0.000 2.763 992 V HA 0.151 4.279 4.120 0.013 0.000 0.306 992 V C -0.004 175.955 176.094 -0.226 0.000 1.059 992 V CA 0.065 62.290 62.300 -0.125 0.000 1.138 992 V CB 0.679 32.424 31.823 -0.130 0.000 0.940 992 V HN 0.601 nan 8.190 nan 0.000 0.489 993 V N 5.902 125.693 119.914 -0.206 0.000 2.588 993 V HA 0.437 4.564 4.120 0.013 0.000 0.304 993 V C -0.074 175.891 176.094 -0.216 0.000 1.042 993 V CA -0.630 61.551 62.300 -0.197 0.000 0.877 993 V CB 1.932 33.674 31.823 -0.135 0.000 0.996 993 V HN 0.652 nan 8.190 nan 0.000 0.425 994 I N 4.887 125.332 120.570 -0.209 0.000 2.517 994 I HA 0.091 4.269 4.170 0.013 0.000 0.285 994 I C 0.991 177.025 176.117 -0.139 0.000 1.106 994 I CA 0.270 61.462 61.300 -0.181 0.000 1.402 994 I CB 1.213 39.115 38.000 -0.164 0.000 1.399 994 I HN 0.645 nan 8.210 nan 0.000 0.535 995 V N 2.663 122.497 119.914 -0.133 0.000 3.477 995 V HA 0.682 4.810 4.120 0.013 0.000 0.297 995 V C 0.560 176.604 176.094 -0.083 0.000 1.433 995 V CA 0.439 62.679 62.300 -0.100 0.000 1.052 995 V CB -0.168 31.598 31.823 -0.095 0.000 0.895 995 V HN 0.879 nan 8.190 nan 0.000 0.438 996 G N 0.815 109.560 108.800 -0.092 0.000 2.341 996 G HA2 0.611 4.579 3.960 0.013 0.000 0.299 996 G HA3 0.611 4.579 3.960 0.013 0.000 0.299 996 G C -1.355 173.492 174.900 -0.090 0.000 1.274 996 G CA -0.487 44.565 45.100 -0.079 0.000 0.853 996 G HN 0.766 nan 8.290 nan 0.000 0.493 997 R N -1.545 118.898 120.500 -0.094 0.000 2.734 997 R HA 0.696 5.044 4.340 0.013 0.000 0.271 997 R C -1.514 174.709 176.300 -0.128 0.000 1.021 997 R CA -1.001 55.037 56.100 -0.104 0.000 0.893 997 R CB 1.304 31.541 30.300 -0.105 0.000 1.244 997 R HN 0.399 nan 8.270 nan 0.000 0.464 998 I N 2.584 123.082 120.570 -0.119 0.000 2.297 998 I HA 0.202 4.379 4.170 0.013 0.000 0.291 998 I C -0.236 175.769 176.117 -0.188 0.000 1.033 998 I CA -0.722 60.494 61.300 -0.140 0.000 1.253 998 I CB 0.662 38.614 38.000 -0.080 0.000 1.396 998 I HN 0.634 nan 8.210 nan 0.000 0.476 999 N N 7.398 125.890 118.700 -0.346 0.000 2.411 999 N HA 0.215 4.963 4.740 0.013 0.000 0.259 999 N C 0.018 175.388 175.510 -0.234 0.000 1.103 999 N CA -0.021 52.794 53.050 -0.391 0.000 0.954 999 N CB 1.109 39.091 38.487 -0.842 0.000 1.085 999 N HN 0.551 nan 8.380 nan 0.000 0.485 1000 L N 2.533 123.684 121.223 -0.119 0.000 3.122 1000 L HA 0.101 4.449 4.340 0.013 0.000 0.274 1000 L C 1.760 178.613 176.870 -0.029 0.000 1.222 1000 L CA -0.094 54.713 54.840 -0.054 0.000 1.028 1000 L CB 0.220 42.253 42.059 -0.044 0.000 1.386 1000 L HN 0.494 nan 8.230 nan 0.000 0.578 1001 S N -1.117 114.568 115.700 -0.025 0.000 2.461 1001 S HA 0.109 4.586 4.470 0.013 0.000 0.228 1001 S C 1.078 175.688 174.600 0.017 0.000 1.005 1001 S CA 0.517 58.714 58.200 -0.004 0.000 0.942 1001 S CB 0.152 63.350 63.200 -0.003 0.000 0.776 1001 S HN 0.336 nan 8.310 nan 0.000 0.514 1002 G N 1.488 110.313 108.800 0.042 0.000 3.135 1002 G HA2 0.430 4.398 3.960 0.013 0.000 0.159 1002 G HA3 0.430 4.398 3.960 0.013 0.000 0.159 1002 G C -0.221 174.700 174.900 0.035 0.000 1.244 1002 G CA 0.215 45.344 45.100 0.048 0.000 0.965 1002 G HN 0.322 nan 8.290 nan 0.000 0.599 1003 D N -1.117 119.304 120.400 0.036 0.000 2.350 1003 D HA 0.130 4.777 4.640 0.013 0.000 0.213 1003 D C 0.382 176.700 176.300 0.030 0.000 1.031 1003 D CA 0.319 54.330 54.000 0.018 0.000 0.861 1003 D CB 0.232 41.035 40.800 0.006 0.000 0.926 1003 D HN 0.126 nan 8.370 nan 0.000 0.520 1004 T N 0.417 115.014 114.554 0.072 0.000 2.879 1004 T HA 0.668 5.026 4.350 0.013 0.000 0.290 1004 T C -0.640 174.177 174.700 0.195 0.000 0.993 1004 T CA -0.724 61.437 62.100 0.101 0.000 0.975 1004 T CB 1.883 70.791 68.868 0.068 0.000 0.981 1004 T HN 0.224 nan 8.240 nan 0.000 0.439 1005 A N 3.551 126.456 122.820 0.142 0.000 2.328 1005 A HA 0.775 5.102 4.320 0.013 0.000 0.284 1005 A C -0.783 176.937 177.584 0.227 0.000 1.160 1005 A CA -0.496 51.615 52.037 0.123 0.000 0.818 1005 A CB -0.154 18.874 19.000 0.048 0.000 1.087 1005 A HN 0.937 nan 8.150 nan 0.000 0.504 1006 Y N -0.726 119.576 120.300 0.003 0.000 2.552 1006 Y HA 0.706 5.263 4.550 0.012 0.000 0.337 1006 Y C -0.145 175.758 175.900 0.004 0.000 1.094 1006 Y CA -1.024 57.081 58.100 0.008 0.000 1.028 1006 Y CB 0.903 39.367 38.460 0.007 0.000 1.321 1006 Y HN 0.831 nan 8.280 nan 0.000 0.456 1007 A N 3.003 125.866 122.820 0.071 0.000 2.363 1007 A HA 0.579 4.907 4.320 0.013 0.000 0.270 1007 A C -0.683 176.917 177.584 0.026 0.000 1.121 1007 A CA -0.554 51.475 52.037 -0.013 0.000 0.800 1007 A CB 0.521 19.535 19.000 0.023 0.000 1.052 1007 A HN 0.804 nan 8.150 nan 0.000 0.493 1008 Q N 0.799 120.567 119.800 -0.055 0.000 2.353 1008 Q HA 0.395 4.743 4.340 0.013 0.000 0.268 1008 Q C -0.799 175.190 176.000 -0.018 0.000 1.045 1008 Q CA -0.454 55.346 55.803 -0.004 0.000 0.811 1008 Q CB 2.376 31.087 28.738 -0.046 0.000 1.305 1008 Q HN 0.835 nan 8.270 nan 0.000 0.447 1009 Q N 0.817 120.619 119.800 0.003 0.000 2.243 1009 Q HA 0.259 4.607 4.340 0.013 0.000 0.252 1009 Q C 0.098 176.088 176.000 -0.016 0.000 0.909 1009 Q CA 0.028 55.823 55.803 -0.013 0.000 0.922 1009 Q CB 0.987 29.723 28.738 -0.003 0.000 1.215 1009 Q HN 0.856 nan 8.270 nan 0.000 0.427 1010 T N 0.618 115.153 114.554 -0.032 0.000 2.975 1010 T HA 0.322 4.680 4.350 0.013 0.000 0.257 1010 T C 0.369 175.048 174.700 -0.035 0.000 1.003 1010 T CA -0.301 61.779 62.100 -0.033 0.000 0.932 1010 T CB 0.409 69.251 68.868 -0.044 0.000 1.087 1010 T HN 0.500 nan 8.240 nan 0.000 0.512 1011 R N 0.159 120.636 120.500 -0.038 0.000 2.548 1011 R HA 0.593 4.940 4.340 0.013 0.000 0.280 1011 R C -0.013 176.269 176.300 -0.031 0.000 1.061 1011 R CA -0.598 55.480 56.100 -0.037 0.000 0.915 1011 R CB 1.766 32.036 30.300 -0.050 0.000 1.210 1011 R HN 0.295 nan 8.270 nan 0.000 0.442 1012 G N 0.548 109.335 108.800 -0.023 0.000 2.588 1012 G HA2 0.309 4.276 3.960 0.013 0.000 0.281 1012 G HA3 0.309 4.276 3.960 0.013 0.000 0.281 1012 G C 0.805 175.693 174.900 -0.019 0.000 1.236 1012 G CA 0.370 45.460 45.100 -0.017 0.000 0.969 1012 G HN 0.750 nan 8.290 nan 0.000 0.504 1013 E N -1.231 118.961 120.200 -0.013 0.000 2.077 1013 E HA -0.058 4.300 4.350 0.013 0.000 0.193 1013 E C 2.448 179.040 176.600 -0.014 0.000 0.989 1013 E CA 2.340 58.733 56.400 -0.013 0.000 0.800 1013 E CB -1.280 28.417 29.700 -0.005 0.000 0.746 1013 E HN 0.843 nan 8.360 nan 0.000 0.452 1014 E N 0.334 120.526 120.200 -0.012 0.000 2.047 1014 E HA 0.076 4.434 4.350 0.013 0.000 0.191 1014 E C 2.665 179.254 176.600 -0.018 0.000 0.987 1014 E CA 1.390 57.782 56.400 -0.013 0.000 0.799 1014 E CB -1.394 28.300 29.700 -0.010 0.000 0.752 1014 E HN 0.640 nan 8.360 nan 0.000 0.449 1015 G N -0.205 108.582 108.800 -0.021 0.000 2.422 1015 G HA2 -0.271 3.696 3.960 0.013 0.000 0.218 1015 G HA3 -0.271 3.696 3.960 0.013 0.000 0.218 1015 G C 2.063 176.942 174.900 -0.035 0.000 1.146 1015 G CA 1.387 46.471 45.100 -0.027 0.000 0.769 1015 G HN 0.664 nan 8.290 nan 0.000 0.547 1016 C N 0.182 119.460 119.300 -0.036 0.000 2.413 1016 C HA 0.012 4.480 4.460 0.013 0.000 0.277 1016 C C 3.473 178.439 174.990 -0.039 0.000 1.228 1016 C CA 2.852 61.843 59.018 -0.045 0.000 1.731 1016 C CB -1.010 26.703 27.740 -0.045 0.000 2.042 1016 C HN 0.608 nan 8.230 nan 0.000 0.468 1017 Q N 0.034 119.817 119.800 -0.028 0.000 2.061 1017 Q HA -0.146 4.202 4.340 0.013 0.000 0.204 1017 Q C 2.015 178.001 176.000 -0.024 0.000 0.984 1017 Q CA 3.259 59.049 55.803 -0.022 0.000 0.846 1017 Q CB -1.446 27.283 28.738 -0.014 0.000 0.902 1017 Q HN 0.921 nan 8.270 nan 0.000 0.421 1018 E N 0.284 120.469 120.200 -0.025 0.000 2.077 1018 E HA -0.153 4.204 4.350 0.013 0.000 0.193 1018 E C 2.235 178.816 176.600 -0.032 0.000 0.989 1018 E CA 1.856 58.241 56.400 -0.025 0.000 0.800 1018 E CB -1.335 28.351 29.700 -0.023 0.000 0.746 1018 E HN 0.744 nan 8.360 nan 0.000 0.452 1019 T N 0.095 114.625 114.554 -0.040 0.000 2.867 1019 T HA -0.108 4.250 4.350 0.013 0.000 0.268 1019 T C 2.263 176.930 174.700 -0.056 0.000 1.057 1019 T CA 1.371 63.440 62.100 -0.052 0.000 1.136 1019 T CB -0.286 68.544 68.868 -0.063 0.000 0.874 1019 T HN 0.432 nan 8.240 nan 0.000 0.466 1020 S N 0.708 116.378 115.700 -0.051 0.000 2.382 1020 S HA -0.149 4.329 4.470 0.013 0.000 0.228 1020 S C 2.607 177.185 174.600 -0.035 0.000 1.027 1020 S CA 1.843 60.014 58.200 -0.047 0.000 0.991 1020 S CB -0.437 62.742 63.200 -0.036 0.000 0.823 1020 S HN 0.682 nan 8.310 nan 0.000 0.469 1021 Q N 0.243 120.025 119.800 -0.029 0.000 2.049 1021 Q HA -0.093 4.254 4.340 0.013 0.000 0.198 1021 Q C 2.311 178.297 176.000 -0.024 0.000 0.971 1021 Q CA 2.122 57.912 55.803 -0.022 0.000 0.833 1021 Q CB -1.917 26.810 28.738 -0.018 0.000 0.896 1021 Q HN 0.917 nan 8.270 nan 0.000 0.434 1022 T N -4.485 110.052 114.554 -0.029 0.000 2.978 1022 T HA 0.339 4.697 4.350 0.013 0.000 0.262 1022 T C 1.919 176.597 174.700 -0.036 0.000 1.063 1022 T CA 1.372 63.455 62.100 -0.030 0.000 1.140 1022 T CB -0.128 68.722 68.868 -0.030 0.000 0.886 1022 T HN 1.702 nan 8.240 nan 0.000 0.470 1023 G N 1.237 110.008 108.800 -0.048 0.000 2.168 1023 G HA2 -0.104 3.864 3.960 0.013 0.000 0.263 1023 G HA3 -0.104 3.864 3.960 0.013 0.000 0.263 1023 G C 0.267 175.126 174.900 -0.069 0.000 0.977 1023 G CA 0.362 45.424 45.100 -0.063 0.000 0.659 1023 G HN 1.089 nan 8.290 nan 0.000 0.533 1024 R N 0.151 120.615 120.500 -0.059 0.000 2.239 1024 R HA 0.669 5.017 4.340 0.013 0.000 0.332 1024 R C -0.511 175.752 176.300 -0.061 0.000 0.988 1024 R CA 0.034 56.100 56.100 -0.056 0.000 0.859 1024 R CB 0.948 31.223 30.300 -0.042 0.000 1.148 1024 R HN 0.376 nan 8.270 nan 0.000 0.482 1025 D N 2.311 122.667 120.400 -0.073 0.000 2.462 1025 D HA 0.350 4.998 4.640 0.013 0.000 0.245 1025 D C 0.844 177.105 176.300 -0.065 0.000 1.122 1025 D CA 0.041 53.996 54.000 -0.075 0.000 0.864 1025 D CB 1.617 42.357 40.800 -0.099 0.000 1.098 1025 D HN 0.457 nan 8.370 nan 0.000 0.541 1026 K N 2.924 123.292 120.400 -0.053 0.000 2.426 1026 K HA 0.073 4.401 4.320 0.013 0.000 0.193 1026 K C 0.864 177.438 176.600 -0.044 0.000 1.028 1026 K CA 0.065 56.325 56.287 -0.045 0.000 1.047 1026 K CB -1.026 31.452 32.500 -0.036 0.000 0.821 1026 K HN 0.617 nan 8.250 nan 0.000 0.513 1027 N N 1.098 119.768 118.700 -0.050 0.000 2.441 1027 N HA 0.222 4.970 4.740 0.013 0.000 0.251 1027 N C 0.398 175.880 175.510 -0.047 0.000 1.242 1027 N CA 0.269 53.291 53.050 -0.047 0.000 0.898 1027 N CB 0.459 38.914 38.487 -0.053 0.000 1.100 1027 N HN 0.635 nan 8.380 nan 0.000 0.443 1028 Q N 1.222 120.998 119.800 -0.039 0.000 2.313 1028 Q HA 0.271 4.619 4.340 0.013 0.000 0.266 1028 Q C -0.207 175.767 176.000 -0.044 0.000 0.989 1028 Q CA -0.252 55.529 55.803 -0.037 0.000 0.890 1028 Q CB 0.405 29.126 28.738 -0.028 0.000 1.200 1028 Q HN 0.450 nan 8.270 nan 0.000 0.396 1029 V N 3.005 122.891 119.914 -0.046 0.000 2.539 1029 V HA 0.514 4.642 4.120 0.013 0.000 0.292 1029 V C -0.018 176.052 176.094 -0.040 0.000 1.045 1029 V CA -0.434 61.836 62.300 -0.051 0.000 0.945 1029 V CB 1.448 33.236 31.823 -0.059 0.000 0.993 1029 V HN 1.045 nan 8.190 nan 0.000 0.464 1030 E N 1.909 122.084 120.200 -0.042 0.000 2.367 1030 E HA 0.701 5.058 4.350 0.013 0.000 0.273 1030 E C -0.031 176.546 176.600 -0.039 0.000 0.903 1030 E CA -0.276 56.102 56.400 -0.035 0.000 0.764 1030 E CB 2.379 32.058 29.700 -0.035 0.000 1.252 1030 E HN 1.086 nan 8.360 nan 0.000 0.446 1031 G N 1.322 110.104 108.800 -0.030 0.000 2.710 1031 G HA2 -0.232 3.736 3.960 0.013 0.000 0.668 1031 G HA3 -0.232 3.736 3.960 0.013 0.000 0.668 1031 G C -0.049 174.844 174.900 -0.013 0.000 1.320 1031 G CA -0.101 44.981 45.100 -0.030 0.000 0.860 1031 G HN 0.569 nan 8.290 nan 0.000 0.538 1032 E N -1.469 118.728 120.200 -0.005 0.000 2.251 1032 E HA 0.321 4.678 4.350 0.013 0.000 0.194 1032 E C 0.949 177.568 176.600 0.030 0.000 0.964 1032 E CA 0.914 57.327 56.400 0.022 0.000 0.868 1032 E CB 0.605 30.323 29.700 0.029 0.000 0.828 1032 E HN 0.519 nan 8.360 nan 0.000 0.481 1033 V N 2.806 122.724 119.914 0.005 0.000 2.350 1033 V HA 0.247 4.375 4.120 0.013 0.000 0.285 1033 V C -0.526 175.555 176.094 -0.022 0.000 1.014 1033 V CA -0.852 61.454 62.300 0.010 0.000 0.831 1033 V CB 1.288 33.114 31.823 0.006 0.000 1.000 1033 V HN 0.064 nan 8.190 nan 0.000 0.433 1034 Q N 4.039 123.829 119.800 -0.017 0.000 2.222 1034 Q HA 0.602 4.950 4.340 0.013 0.000 0.252 1034 Q C -0.514 175.440 176.000 -0.078 0.000 0.926 1034 Q CA -0.526 55.243 55.803 -0.057 0.000 0.899 1034 Q CB 2.775 31.472 28.738 -0.068 0.000 1.250 1034 Q HN 0.645 nan 8.270 nan 0.000 0.441 1035 I N 2.119 122.625 120.570 -0.108 0.000 2.342 1035 I HA 0.316 4.494 4.170 0.013 0.000 0.291 1035 I C 0.250 176.245 176.117 -0.204 0.000 1.010 1035 I CA -0.888 60.327 61.300 -0.141 0.000 1.308 1035 I CB 1.071 39.000 38.000 -0.118 0.000 1.400 1035 I HN 0.277 nan 8.210 nan 0.000 0.488 1036 V N 1.998 121.714 119.914 -0.331 0.000 3.001 1036 V HA 0.780 4.908 4.120 0.013 0.000 0.314 1036 V C -0.315 175.450 176.094 -0.548 0.000 1.099 1036 V CA -0.349 61.684 62.300 -0.446 0.000 0.989 1036 V CB 1.983 33.479 31.823 -0.544 0.000 1.040 1036 V HN 0.685 nan 8.190 nan 0.000 0.434 1037 S N 1.016 116.488 115.700 -0.381 0.000 2.546 1037 S HA 0.840 5.317 4.470 0.013 0.000 0.274 1037 S C -0.105 174.431 174.600 -0.107 0.000 1.121 1037 S CA -0.158 57.908 58.200 -0.223 0.000 0.887 1037 S CB 2.203 65.332 63.200 -0.117 0.000 1.094 1037 S HN 1.349 nan 8.310 nan 0.000 0.474 1038 T N -0.941 113.633 114.554 0.035 0.000 2.819 1038 T HA 0.748 5.106 4.350 0.013 0.000 0.271 1038 T C 1.360 176.083 174.700 0.039 0.000 0.986 1038 T CA -0.155 61.983 62.100 0.063 0.000 0.989 1038 T CB 0.511 69.464 68.868 0.141 0.000 1.396 1038 T HN 0.549 nan 8.240 nan 0.000 0.597 1039 A N 0.243 123.083 122.820 0.034 0.000 2.070 1039 A HA 0.077 4.405 4.320 0.013 0.000 0.220 1039 A C 2.184 179.788 177.584 0.033 0.000 1.159 1039 A CA 1.985 54.035 52.037 0.023 0.000 0.656 1039 A CB -1.366 17.644 19.000 0.017 0.000 0.800 1039 A HN 1.059 nan 8.150 nan 0.000 0.453 1040 T N -4.860 109.725 114.554 0.052 0.000 2.958 1040 T HA 0.337 4.694 4.350 0.013 0.000 0.256 1040 T C 0.537 175.283 174.700 0.077 0.000 0.983 1040 T CA -0.169 61.963 62.100 0.053 0.000 0.924 1040 T CB 0.225 69.119 68.868 0.044 0.000 1.136 1040 T HN 0.408 nan 8.240 nan 0.000 0.506 1041 Q N 0.405 120.278 119.800 0.122 0.000 2.456 1041 Q HA 0.640 4.988 4.340 0.013 0.000 0.283 1041 Q C -1.574 174.568 176.000 0.236 0.000 1.084 1041 Q CA -0.734 55.180 55.803 0.185 0.000 0.801 1041 Q CB 2.635 31.495 28.738 0.203 0.000 1.434 1041 Q HN 0.182 nan 8.270 nan 0.000 0.419 1042 T N 0.949 115.651 114.554 0.247 0.000 2.893 1042 T HA 0.816 5.173 4.350 0.013 0.000 0.293 1042 T C -1.536 173.329 174.700 0.275 0.000 1.027 1042 T CA -0.343 61.836 62.100 0.131 0.000 0.988 1042 T CB 0.631 69.512 68.868 0.022 0.000 1.043 1042 T HN 0.505 nan 8.240 nan 0.000 0.461 1043 F N 2.017 121.954 119.950 -0.021 0.000 3.461 1043 F HA 0.771 5.302 4.527 0.006 0.000 0.328 1043 F C -2.224 173.570 175.800 -0.010 0.000 1.160 1043 F CA -1.453 56.534 58.000 -0.021 0.000 0.879 1043 F CB 0.655 39.632 39.000 -0.039 0.000 1.559 1043 F HN 0.468 nan 8.300 nan 0.000 0.510 1044 L N 1.001 122.321 121.223 0.161 0.000 2.301 1044 L HA 0.953 5.300 4.340 0.013 0.000 0.264 1044 L C -0.733 176.222 176.870 0.142 0.000 1.016 1044 L CA -1.231 53.650 54.840 0.068 0.000 0.821 1044 L CB 1.936 44.058 42.059 0.104 0.000 1.346 1044 L HN 1.000 nan 8.230 nan 0.000 0.429 1045 A N 0.326 123.207 122.820 0.101 0.000 2.486 1045 A HA 0.828 5.156 4.320 0.013 0.000 0.300 1045 A C -0.983 176.698 177.584 0.160 0.000 1.048 1045 A CA -0.416 51.732 52.037 0.185 0.000 0.696 1045 A CB 1.952 21.070 19.000 0.196 0.000 1.278 1045 A HN 0.562 nan 8.150 nan 0.000 0.405 1046 T N 1.560 116.250 114.554 0.227 0.000 2.848 1046 T HA 0.508 4.866 4.350 0.013 0.000 0.285 1046 T C -0.191 174.673 174.700 0.274 0.000 0.995 1046 T CA -0.260 61.964 62.100 0.207 0.000 0.970 1046 T CB 1.455 70.441 68.868 0.197 0.000 0.976 1046 T HN 0.535 nan 8.240 nan 0.000 0.441 1047 S N 2.975 118.791 115.700 0.192 0.000 2.489 1047 S HA 0.580 5.058 4.470 0.013 0.000 0.277 1047 S C -0.218 174.528 174.600 0.243 0.000 1.230 1047 S CA -0.548 57.766 58.200 0.190 0.000 1.053 1047 S CB -0.079 63.181 63.200 0.099 0.000 0.955 1047 S HN 0.495 nan 8.310 nan 0.000 0.488 1048 I N 3.179 123.970 120.570 0.367 0.000 2.548 1048 I HA 0.308 4.486 4.170 0.013 0.000 0.287 1048 I C -0.527 175.798 176.117 0.347 0.000 1.103 1048 I CA -0.795 60.703 61.300 0.330 0.000 1.049 1048 I CB 1.768 39.950 38.000 0.303 0.000 1.232 1048 I HN 0.446 nan 8.210 nan 0.000 0.429 1049 N N 4.602 123.423 118.700 0.202 0.000 2.727 1049 N HA -0.194 4.553 4.740 0.013 0.000 0.249 1049 N C 0.827 176.426 175.510 0.148 0.000 1.048 1049 N CA 1.582 54.730 53.050 0.163 0.000 0.714 1049 N CB -0.866 37.722 38.487 0.169 0.000 0.959 1049 N HN 1.187 nan 8.380 nan 0.000 0.544 1050 G N -3.176 105.689 108.800 0.109 0.000 2.148 1050 G HA2 -0.256 3.712 3.960 0.013 0.000 0.254 1050 G HA3 -0.256 3.712 3.960 0.013 0.000 0.254 1050 G C -0.125 174.785 174.900 0.016 0.000 0.981 1050 G CA 0.321 45.457 45.100 0.061 0.000 0.670 1050 G HN 0.609 nan 8.290 nan 0.000 0.528 1051 V N 0.491 120.385 119.914 -0.033 0.000 2.588 1051 V HA 0.673 4.801 4.120 0.013 0.000 0.304 1051 V C 0.008 175.875 176.094 -0.380 0.000 1.042 1051 V CA -1.004 61.108 62.300 -0.313 0.000 0.877 1051 V CB 1.891 33.276 31.823 -0.729 0.000 0.996 1051 V HN 0.389 nan 8.190 nan 0.000 0.425 1052 L N 5.200 126.288 121.223 -0.226 0.000 2.261 1052 L HA 0.523 4.871 4.340 0.013 0.000 0.289 1052 L C -0.974 175.888 176.870 -0.013 0.000 1.059 1052 L CA 0.139 54.973 54.840 -0.010 0.000 0.816 1052 L CB 0.241 42.385 42.059 0.141 0.000 1.191 1052 L HN 0.630 nan 8.230 nan 0.000 0.431 1053 W N 4.396 125.808 121.300 0.186 0.000 2.512 1053 W HA 0.733 5.400 4.660 0.011 0.000 0.335 1053 W C 0.521 177.131 176.519 0.153 0.000 1.088 1053 W CA -0.349 57.066 57.345 0.116 0.000 1.236 1053 W CB 1.828 31.325 29.460 0.061 0.000 1.307 1053 W HN 0.558 nan 8.180 nan 0.000 0.567 1054 T N -0.074 114.690 114.554 0.351 0.000 2.645 1054 T HA 0.490 4.847 4.350 0.013 0.000 0.300 1054 T C -1.264 173.532 174.700 0.160 0.000 1.210 1054 T CA -0.700 61.577 62.100 0.295 0.000 1.034 1054 T CB 0.424 69.556 68.868 0.441 0.000 1.537 1054 T HN 0.402 nan 8.240 nan 0.000 0.492 1055 V N 1.865 121.807 119.914 0.047 0.000 2.509 1055 V HA 0.477 4.605 4.120 0.013 0.000 0.284 1055 V C 1.043 177.045 176.094 -0.153 0.000 1.047 1055 V CA -0.440 61.797 62.300 -0.106 0.000 0.952 1055 V CB 0.650 32.239 31.823 -0.390 0.000 0.988 1055 V HN 0.928 nan 8.190 nan 0.000 0.469 1056 Y N 3.984 124.209 120.300 -0.125 0.000 2.274 1056 Y HA -0.228 4.331 4.550 0.016 0.000 0.290 1056 Y C 2.540 178.370 175.900 -0.118 0.000 1.145 1056 Y CA 2.464 60.510 58.100 -0.091 0.000 1.203 1056 Y CB -0.162 38.281 38.460 -0.029 0.000 0.984 1056 Y HN 0.934 nan 8.280 nan 0.000 0.533 1057 H N -2.500 116.558 119.070 -0.021 0.000 2.545 1057 H HA 0.060 4.623 4.556 0.011 0.000 0.282 1057 H C 1.922 177.063 175.328 -0.311 0.000 1.020 1057 H CA 1.076 57.059 56.048 -0.108 0.000 1.243 1057 H CB -0.375 29.345 29.762 -0.070 0.000 1.377 1057 H HN 0.454 nan 8.280 nan 0.000 0.581 1058 G N 0.377 108.682 108.800 -0.826 0.000 2.556 1058 G HA2 0.129 4.096 3.960 0.013 0.000 0.209 1058 G HA3 0.129 4.096 3.960 0.013 0.000 0.209 1058 G C 1.790 176.358 174.900 -0.554 0.000 1.159 1058 G CA 0.523 44.907 45.100 -1.194 0.000 0.828 1058 G HN 0.530 nan 8.290 nan 0.000 0.553 1059 A N -0.096 122.550 122.820 -0.290 0.000 2.081 1059 A HA 0.503 4.831 4.320 0.013 0.000 0.214 1059 A C 1.978 179.469 177.584 -0.155 0.000 1.158 1059 A CA 1.464 53.542 52.037 0.069 0.000 0.724 1059 A CB -0.727 18.432 19.000 0.265 0.000 0.826 1059 A HN 1.605 nan 8.150 nan 0.000 0.463 1060 G N -0.217 108.262 108.800 -0.535 0.000 2.614 1060 G HA2 -0.389 3.579 3.960 0.013 0.000 0.303 1060 G HA3 -0.389 3.579 3.960 0.013 0.000 0.303 1060 G C 0.918 175.488 174.900 -0.549 0.000 1.270 1060 G CA 1.759 46.327 45.100 -0.886 0.000 0.988 1060 G HN 1.348 nan 8.290 nan 0.000 0.551 1061 T N -0.988 113.437 114.554 -0.214 0.000 3.206 1061 T HA 0.440 4.798 4.350 0.013 0.000 0.253 1061 T C 1.018 175.749 174.700 0.053 0.000 1.042 1061 T CA 0.535 62.627 62.100 -0.013 0.000 0.931 1061 T CB -0.038 68.867 68.868 0.062 0.000 1.029 1061 T HN 0.692 nan 8.240 nan 0.000 0.564 1062 R N 2.581 123.133 120.500 0.087 0.000 2.679 1062 R HA 0.313 4.660 4.340 0.013 0.000 0.268 1062 R C 0.875 177.382 176.300 0.345 0.000 1.044 1062 R CA 0.056 56.260 56.100 0.174 0.000 1.105 1062 R CB 0.305 30.709 30.300 0.173 0.000 0.989 1062 R HN 0.507 nan 8.270 nan 0.000 0.447 1063 T N -0.324 114.373 114.554 0.237 0.000 2.802 1063 T HA 0.282 4.639 4.350 0.013 0.000 0.305 1063 T C 0.502 175.219 174.700 0.028 0.000 1.053 1063 T CA -0.626 61.614 62.100 0.234 0.000 1.058 1063 T CB 0.751 69.667 68.868 0.080 0.000 0.988 1063 T HN 0.485 nan 8.240 nan 0.000 0.539 1064 I N 0.673 121.031 120.570 -0.353 0.000 2.493 1064 I HA 0.605 4.783 4.170 0.013 0.000 0.298 1064 I C 0.285 176.175 176.117 -0.378 0.000 0.998 1064 I CA -1.251 59.643 61.300 -0.676 0.000 1.137 1064 I CB 1.416 38.496 38.000 -1.533 0.000 1.310 1064 I HN 0.999 nan 8.210 nan 0.000 0.445 1065 A N 5.136 127.777 122.820 -0.298 0.000 2.425 1065 A HA 0.586 4.914 4.320 0.013 0.000 0.249 1065 A C -0.134 177.331 177.584 -0.197 0.000 1.084 1065 A CA 0.288 52.208 52.037 -0.196 0.000 0.781 1065 A CB 0.264 19.172 19.000 -0.155 0.000 1.019 1065 A HN 0.814 nan 8.150 nan 0.000 0.490 1066 S N 1.116 116.732 115.700 -0.140 0.000 2.671 1066 S HA 0.684 5.161 4.470 0.013 0.000 0.277 1066 S C -2.709 171.841 174.600 -0.083 0.000 1.165 1066 S CA -0.987 57.142 58.200 -0.118 0.000 0.822 1066 S CB 1.293 64.425 63.200 -0.113 0.000 1.150 1066 S HN 0.208 nan 8.310 nan 0.000 0.479 1067 P HA 0.066 nan 4.420 nan 0.000 0.221 1067 P C 0.358 177.631 177.300 -0.045 0.000 1.145 1067 P CA 1.181 64.249 63.100 -0.053 0.000 0.795 1067 P CB -0.030 31.642 31.700 -0.046 0.000 0.775 1068 K N -1.313 119.059 120.400 -0.046 0.000 2.399 1068 K HA 0.414 4.742 4.320 0.013 0.000 0.204 1068 K C 0.762 177.340 176.600 -0.037 0.000 1.023 1068 K CA 0.117 56.382 56.287 -0.037 0.000 1.127 1068 K CB 0.502 32.983 32.500 -0.032 0.000 0.856 1068 K HN 0.106 nan 8.250 nan 0.000 0.514 1069 G N 2.107 110.879 108.800 -0.047 0.000 2.483 1069 G HA2 -0.147 3.820 3.960 0.013 0.000 0.521 1069 G HA3 -0.147 3.820 3.960 0.013 0.000 0.521 1069 G C -3.049 171.818 174.900 -0.056 0.000 1.278 1069 G CA -1.314 43.758 45.100 -0.046 0.000 0.965 1069 G HN -0.127 nan 8.290 nan 0.000 0.504 1070 P HA 0.431 nan 4.420 nan 0.000 0.268 1070 P C -0.184 177.096 177.300 -0.034 0.000 1.204 1070 P CA -0.046 63.023 63.100 -0.051 0.000 0.768 1070 P CB 1.239 32.923 31.700 -0.026 0.000 0.842 1071 V N 4.128 124.014 119.914 -0.047 0.000 2.417 1071 V HA 0.228 4.356 4.120 0.013 0.000 0.291 1071 V C 0.631 176.805 176.094 0.134 0.000 1.024 1071 V CA -0.302 62.003 62.300 0.008 0.000 0.861 1071 V CB 1.582 33.384 31.823 -0.035 0.000 0.985 1071 V HN 0.502 nan 8.190 nan 0.000 0.436 1072 T N 4.679 119.315 114.554 0.136 0.000 2.913 1072 T HA 0.197 4.554 4.350 0.013 0.000 0.297 1072 T C 0.197 175.029 174.700 0.219 0.000 1.029 1072 T CA -0.218 61.980 62.100 0.164 0.000 1.104 1072 T CB 0.498 69.405 68.868 0.066 0.000 0.964 1072 T HN 0.696 nan 8.240 nan 0.000 0.532 1073 Q N 1.889 121.766 119.800 0.129 0.000 2.333 1073 Q HA 0.041 4.389 4.340 0.013 0.000 0.299 1073 Q C 1.130 177.039 176.000 -0.151 0.000 1.067 1073 Q CA 0.148 55.849 55.803 -0.170 0.000 0.943 1073 Q CB 0.438 28.992 28.738 -0.305 0.000 1.233 1073 Q HN 0.658 nan 8.270 nan 0.000 0.401 1074 M N 2.236 121.686 119.600 -0.251 0.000 2.534 1074 M HA 0.065 4.552 4.480 0.013 0.000 0.263 1074 M C -0.889 175.008 176.300 -0.671 0.000 1.152 1074 M CA 0.880 55.925 55.300 -0.424 0.000 1.145 1074 M CB 0.755 33.081 32.600 -0.458 0.000 1.333 1074 M HN 0.576 nan 8.290 nan 0.000 0.477 1075 Y N -0.558 119.652 120.300 -0.149 0.000 2.492 1075 Y HA 0.480 5.037 4.550 0.012 0.000 0.346 1075 Y C -0.829 175.029 175.900 -0.070 0.000 0.997 1075 Y CA -1.001 57.067 58.100 -0.054 0.000 1.025 1075 Y CB 2.122 40.616 38.460 0.056 0.000 1.263 1075 Y HN -0.190 nan 8.280 nan 0.000 0.454 1076 T N 2.772 117.411 114.554 0.142 0.000 3.109 1076 T HA 0.297 4.655 4.350 0.013 0.000 0.311 1076 T C -1.451 173.298 174.700 0.081 0.000 1.011 1076 T CA -0.952 61.211 62.100 0.105 0.000 1.026 1076 T CB 0.892 69.811 68.868 0.084 0.000 1.047 1076 T HN 0.508 nan 8.240 nan 0.000 0.448 1077 N N 2.827 121.559 118.700 0.053 0.000 2.640 1077 N HA 0.141 4.888 4.740 0.013 0.000 0.262 1077 N C 0.687 176.113 175.510 -0.139 0.000 1.174 1077 N CA -0.341 52.690 53.050 -0.031 0.000 0.791 1077 N CB 1.778 40.270 38.487 0.010 0.000 1.279 1077 N HN 0.386 nan 8.380 nan 0.000 0.535 1078 V N 2.497 122.205 119.914 -0.343 0.000 2.490 1078 V HA -0.151 3.977 4.120 0.013 0.000 0.250 1078 V C 1.187 177.127 176.094 -0.257 0.000 1.061 1078 V CA 1.930 63.892 62.300 -0.563 0.000 1.064 1078 V CB -0.013 31.341 31.823 -0.781 0.000 0.670 1078 V HN 0.521 nan 8.190 nan 0.000 0.461 1079 D N -0.107 120.193 120.400 -0.167 0.000 2.178 1079 D HA -0.120 4.528 4.640 0.013 0.000 0.202 1079 D C 2.077 178.331 176.300 -0.076 0.000 0.974 1079 D CA 1.232 55.169 54.000 -0.105 0.000 0.841 1079 D CB -0.091 40.660 40.800 -0.081 0.000 0.953 1079 D HN 0.511 nan 8.370 nan 0.000 0.478 1080 K N 0.152 120.513 120.400 -0.066 0.000 2.393 1080 K HA -0.021 4.306 4.320 0.013 0.000 0.193 1080 K C -0.046 176.546 176.600 -0.014 0.000 1.026 1080 K CA 0.039 56.300 56.287 -0.044 0.000 1.064 1080 K CB 0.631 33.103 32.500 -0.047 0.000 0.833 1080 K HN -0.175 nan 8.250 nan 0.000 0.521 1081 D N 0.921 121.319 120.400 -0.004 0.000 2.746 1081 D HA -0.170 4.477 4.640 0.013 0.000 0.236 1081 D C -1.497 174.866 176.300 0.106 0.000 1.129 1081 D CA 0.461 54.510 54.000 0.082 0.000 0.691 1081 D CB -0.970 39.900 40.800 0.116 0.000 1.077 1081 D HN 0.069 nan 8.370 nan 0.000 0.432 1082 L N 0.231 121.513 121.223 0.099 0.000 2.410 1082 L HA 0.760 5.108 4.340 0.013 0.000 0.270 1082 L C -0.796 176.173 176.870 0.165 0.000 0.983 1082 L CA -0.799 54.113 54.840 0.120 0.000 0.822 1082 L CB 2.052 44.147 42.059 0.060 0.000 1.285 1082 L HN 0.064 nan 8.230 nan 0.000 0.409 1083 V N 1.159 121.160 119.914 0.145 0.000 3.078 1083 V HA 1.110 5.238 4.120 0.013 0.000 0.311 1083 V C -0.435 175.616 176.094 -0.072 0.000 1.138 1083 V CA 0.034 62.327 62.300 -0.010 0.000 1.007 1083 V CB 1.579 33.254 31.823 -0.247 0.000 1.045 1083 V HN 1.027 nan 8.190 nan 0.000 0.432 1084 G N 1.162 109.771 108.800 -0.319 0.000 2.718 1084 G HA2 0.655 4.623 3.960 0.013 0.000 0.295 1084 G HA3 0.655 4.623 3.960 0.013 0.000 0.295 1084 G C -1.732 172.851 174.900 -0.528 0.000 1.421 1084 G CA -0.644 44.151 45.100 -0.507 0.000 0.902 1084 G HN 0.795 nan 8.290 nan 0.000 0.501 1085 W N 0.638 121.822 121.300 -0.195 0.000 2.799 1085 W HA 0.369 5.036 4.660 0.012 0.000 0.349 1085 W C 0.331 176.737 176.519 -0.190 0.000 1.100 1085 W CA -0.837 56.415 57.345 -0.154 0.000 1.174 1085 W CB 1.551 30.950 29.460 -0.101 0.000 1.427 1085 W HN 0.754 nan 8.180 nan 0.000 0.547 1086 Q N 1.071 120.928 119.800 0.096 0.000 2.304 1086 Q HA 0.331 4.678 4.340 0.013 0.000 0.301 1086 Q C 0.102 176.116 176.000 0.022 0.000 1.063 1086 Q CA 0.188 56.003 55.803 0.019 0.000 0.947 1086 Q CB 0.514 29.256 28.738 0.007 0.000 1.201 1086 Q HN 0.358 nan 8.270 nan 0.000 0.389 1087 A N 4.497 127.314 122.820 -0.005 0.000 2.488 1087 A HA 0.334 4.662 4.320 0.013 0.000 0.249 1087 A C -2.035 175.540 177.584 -0.015 0.000 1.083 1087 A CA -1.198 50.836 52.037 -0.004 0.000 0.768 1087 A CB -0.349 18.653 19.000 0.003 0.000 1.017 1087 A HN 0.650 nan 8.150 nan 0.000 0.496 1088 P HA 0.067 nan 4.420 nan 0.000 0.266 1088 P C -0.456 176.825 177.300 -0.032 0.000 1.195 1088 P CA -0.045 63.026 63.100 -0.048 0.000 0.768 1088 P CB 0.369 32.026 31.700 -0.071 0.000 0.838 1089 Q N 1.614 121.396 119.800 -0.031 0.000 2.286 1089 Q HA 0.197 4.545 4.340 0.013 0.000 0.290 1089 Q C 1.571 177.557 176.000 -0.025 0.000 1.049 1089 Q CA 1.610 57.400 55.803 -0.023 0.000 0.923 1089 Q CB -0.238 28.486 28.738 -0.023 0.000 1.183 1089 Q HN 0.911 nan 8.270 nan 0.000 0.383 1090 G N 1.678 110.468 108.800 -0.017 0.000 2.279 1090 G HA2 -0.301 3.667 3.960 0.013 0.000 0.223 1090 G HA3 -0.301 3.667 3.960 0.013 0.000 0.223 1090 G C 0.326 175.217 174.900 -0.015 0.000 1.015 1090 G CA 0.237 45.327 45.100 -0.017 0.000 0.621 1090 G HN 0.827 nan 8.290 nan 0.000 0.506 1091 S N 0.163 115.854 115.700 -0.015 0.000 2.584 1091 S HA 0.700 5.177 4.470 0.013 0.000 0.270 1091 S C 0.342 174.944 174.600 0.004 0.000 1.346 1091 S CA 1.095 59.290 58.200 -0.008 0.000 1.018 1091 S CB 1.396 64.592 63.200 -0.006 0.000 0.899 1091 S HN 1.836 nan 8.310 nan 0.000 0.542 1092 R N 0.760 121.266 120.500 0.011 0.000 2.637 1092 R HA 0.749 5.097 4.340 0.013 0.000 0.291 1092 R C -0.236 176.088 176.300 0.039 0.000 0.963 1092 R CA -0.825 55.288 56.100 0.021 0.000 0.901 1092 R CB 0.989 31.298 30.300 0.015 0.000 1.160 1092 R HN 0.785 nan 8.270 nan 0.000 0.457 1093 S N 1.409 117.140 115.700 0.051 0.000 2.525 1093 S HA 0.608 5.086 4.470 0.013 0.000 0.290 1093 S C 0.115 174.763 174.600 0.079 0.000 1.152 1093 S CA -0.528 57.718 58.200 0.077 0.000 1.072 1093 S CB 0.777 64.029 63.200 0.086 0.000 1.027 1093 S HN 0.506 nan 8.310 nan 0.000 0.500 1094 L N 2.026 123.306 121.223 0.096 0.000 2.453 1094 L HA 0.332 4.679 4.340 0.013 0.000 0.261 1094 L C 0.605 177.534 176.870 0.099 0.000 1.179 1094 L CA -0.233 54.665 54.840 0.097 0.000 0.813 1094 L CB 0.384 42.501 42.059 0.097 0.000 1.110 1094 L HN 0.487 nan 8.230 nan 0.000 0.466 1095 T N 1.854 116.469 114.554 0.102 0.000 2.829 1095 T HA 0.339 4.697 4.350 0.013 0.000 0.282 1095 T C -2.420 172.293 174.700 0.021 0.000 0.990 1095 T CA -1.228 60.905 62.100 0.055 0.000 1.028 1095 T CB 1.580 70.468 68.868 0.033 0.000 0.951 1095 T HN 0.295 nan 8.240 nan 0.000 0.460 1096 P HA 0.110 nan 4.420 nan 0.000 0.268 1096 P C -0.135 177.097 177.300 -0.113 0.000 1.204 1096 P CA -0.519 62.558 63.100 -0.038 0.000 0.768 1096 P CB 0.251 31.927 31.700 -0.041 0.000 0.842 1097 C N 3.804 123.076 119.300 -0.046 0.000 2.648 1097 C HA 0.194 4.661 4.460 0.013 0.000 0.419 1097 C C 1.664 176.611 174.990 -0.072 0.000 1.352 1097 C CA 0.774 59.762 59.018 -0.050 0.000 1.816 1097 C CB -1.171 26.634 27.740 0.107 0.000 2.598 1097 C HN 0.762 nan 8.230 nan 0.000 0.598 1098 T N 1.208 115.696 114.554 -0.112 0.000 3.132 1098 T HA 0.089 4.447 4.350 0.013 0.000 0.274 1098 T C 1.107 175.810 174.700 0.004 0.000 1.011 1098 T CA 0.078 62.147 62.100 -0.052 0.000 0.899 1098 T CB -0.575 68.247 68.868 -0.077 0.000 1.089 1098 T HN 0.774 nan 8.240 nan 0.000 0.543 1099 C N 1.156 120.489 119.300 0.055 0.000 2.446 1099 C HA 0.445 4.913 4.460 0.013 0.000 0.279 1099 C C 2.382 177.402 174.990 0.050 0.000 1.366 1099 C CA 0.330 59.394 59.018 0.077 0.000 1.763 1099 C CB -1.337 26.479 27.740 0.127 0.000 1.929 1099 C HN 0.881 nan 8.230 nan 0.000 0.509 1100 G N 1.282 110.107 108.800 0.042 0.000 2.249 1100 G HA2 -0.233 3.735 3.960 0.013 0.000 0.273 1100 G HA3 -0.233 3.735 3.960 0.013 0.000 0.273 1100 G C 0.157 175.078 174.900 0.034 0.000 1.036 1100 G CA 0.667 45.787 45.100 0.033 0.000 0.824 1100 G HN 0.688 nan 8.290 nan 0.000 0.504 1101 S N -1.383 114.341 115.700 0.040 0.000 2.617 1101 S HA 0.746 5.224 4.470 0.013 0.000 0.283 1101 S C 1.168 175.781 174.600 0.022 0.000 1.189 1101 S CA 0.499 58.719 58.200 0.033 0.000 1.036 1101 S CB 1.814 65.040 63.200 0.043 0.000 1.014 1101 S HN 0.486 nan 8.310 nan 0.000 0.522 1102 S N 1.541 117.246 115.700 0.007 0.000 2.603 1102 S HA 0.260 4.738 4.470 0.013 0.000 0.232 1102 S C -0.945 173.626 174.600 -0.048 0.000 1.016 1102 S CA -0.393 57.804 58.200 -0.006 0.000 0.976 1102 S CB 0.085 63.287 63.200 0.004 0.000 0.921 1102 S HN 0.704 nan 8.310 nan 0.000 0.516 1103 D N 2.456 122.821 120.400 -0.059 0.000 2.396 1103 D HA 0.403 5.051 4.640 0.013 0.000 0.225 1103 D C -0.305 175.849 176.300 -0.244 0.000 1.121 1103 D CA 0.092 54.008 54.000 -0.140 0.000 0.853 1103 D CB 0.817 41.574 40.800 -0.072 0.000 1.043 1103 D HN 0.251 nan 8.370 nan 0.000 0.500 1104 L N 1.535 122.509 121.223 -0.415 0.000 2.286 1104 L HA 0.571 4.918 4.340 0.013 0.000 0.265 1104 L C -0.889 175.502 176.870 -0.799 0.000 1.012 1104 L CA -1.161 53.433 54.840 -0.411 0.000 0.818 1104 L CB 1.288 43.184 42.059 -0.270 0.000 1.337 1104 L HN 0.208 nan 8.230 nan 0.000 0.438 1105 Y N 0.949 121.188 120.300 -0.101 0.000 2.361 1105 Y HA 0.455 5.012 4.550 0.012 0.000 0.328 1105 Y C -0.664 175.171 175.900 -0.109 0.000 1.044 1105 Y CA -0.598 57.450 58.100 -0.085 0.000 1.085 1105 Y CB 2.007 40.431 38.460 -0.060 0.000 1.194 1105 Y HN 0.254 nan 8.280 nan 0.000 0.438 1106 L N 4.399 125.611 121.223 -0.018 0.000 2.289 1106 L HA 0.756 5.104 4.340 0.013 0.000 0.285 1106 L C -1.115 175.742 176.870 -0.023 0.000 1.049 1106 L CA -0.542 54.247 54.840 -0.085 0.000 0.804 1106 L CB 1.102 43.032 42.059 -0.217 0.000 1.195 1106 L HN 0.435 nan 8.230 nan 0.000 0.428 1107 V N 4.423 124.329 119.914 -0.013 0.000 2.370 1107 V HA 0.490 4.618 4.120 0.013 0.000 0.279 1107 V C 0.550 176.648 176.094 0.007 0.000 1.029 1107 V CA -0.208 62.097 62.300 0.008 0.000 0.870 1107 V CB 1.193 33.025 31.823 0.014 0.000 0.984 1107 V HN 0.956 nan 8.190 nan 0.000 0.451 1108 T N 2.106 116.658 114.554 -0.004 0.000 2.897 1108 T HA 0.353 4.711 4.350 0.013 0.000 0.278 1108 T C 1.172 175.834 174.700 -0.064 0.000 0.981 1108 T CA -0.507 61.584 62.100 -0.016 0.000 0.973 1108 T CB 1.044 69.878 68.868 -0.056 0.000 1.092 1108 T HN 0.730 nan 8.240 nan 0.000 0.543 1109 R N -0.205 120.204 120.500 -0.152 0.000 2.237 1109 R HA -0.042 4.306 4.340 0.013 0.000 0.219 1109 R C 0.933 177.015 176.300 -0.363 0.000 1.080 1109 R CA 1.023 56.968 56.100 -0.259 0.000 0.995 1109 R CB -0.537 29.570 30.300 -0.321 0.000 0.875 1109 R HN 0.702 nan 8.270 nan 0.000 0.462 1110 H N 0.331 119.363 119.070 -0.064 0.000 2.529 1110 H HA 0.332 4.894 4.556 0.009 0.000 0.277 1110 H C 0.814 176.121 175.328 -0.036 0.000 1.004 1110 H CA 0.338 56.347 56.048 -0.065 0.000 1.167 1110 H CB 0.937 30.621 29.762 -0.130 0.000 1.445 1110 H HN 0.409 nan 8.280 nan 0.000 0.554 1111 A N 0.975 123.812 122.820 0.028 0.000 2.905 1111 A HA -0.193 4.135 4.320 0.013 0.000 0.260 1111 A C -0.230 177.386 177.584 0.055 0.000 1.398 1111 A CA 0.721 52.778 52.037 0.035 0.000 0.840 1111 A CB -1.856 17.178 19.000 0.056 0.000 1.059 1111 A HN 0.351 nan 8.150 nan 0.000 0.647 1112 D N -0.261 120.168 120.400 0.048 0.000 2.350 1112 D HA 0.423 5.071 4.640 0.013 0.000 0.249 1112 D C 0.089 176.431 176.300 0.070 0.000 1.119 1112 D CA 0.246 54.291 54.000 0.076 0.000 0.886 1112 D CB 1.469 42.324 40.800 0.092 0.000 1.195 1112 D HN 0.232 nan 8.370 nan 0.000 0.437 1113 V N 4.182 124.148 119.914 0.086 0.000 2.313 1113 V HA 0.303 4.431 4.120 0.013 0.000 0.278 1113 V C 0.377 176.548 176.094 0.128 0.000 1.017 1113 V CA -0.606 61.749 62.300 0.091 0.000 0.823 1113 V CB 0.829 32.692 31.823 0.066 0.000 1.010 1113 V HN 0.342 nan 8.190 nan 0.000 0.443 1114 I N 7.404 128.039 120.570 0.109 0.000 2.330 1114 I HA 0.379 4.557 4.170 0.013 0.000 0.289 1114 I C -2.406 173.729 176.117 0.030 0.000 1.001 1114 I CA -2.123 59.225 61.300 0.080 0.000 1.193 1114 I CB 2.276 40.309 38.000 0.055 0.000 1.345 1114 I HN 0.374 nan 8.210 nan 0.000 0.461 1115 P HA 0.125 nan 4.420 nan 0.000 0.271 1115 P C -0.905 176.285 177.300 -0.182 0.000 1.220 1115 P CA -0.024 62.979 63.100 -0.161 0.000 0.768 1115 P CB 0.789 32.437 31.700 -0.086 0.000 0.848 1116 V N 4.419 124.165 119.914 -0.279 0.000 2.577 1116 V HA 0.401 4.529 4.120 0.013 0.000 0.303 1116 V C 0.074 176.056 176.094 -0.187 0.000 1.042 1116 V CA -0.773 61.415 62.300 -0.186 0.000 0.872 1116 V CB 1.996 33.714 31.823 -0.174 0.000 0.998 1116 V HN 0.353 nan 8.190 nan 0.000 0.423 1117 R N 4.017 124.452 120.500 -0.109 0.000 2.234 1117 R HA 0.382 4.730 4.340 0.013 0.000 0.324 1117 R C 0.046 176.333 176.300 -0.021 0.000 1.054 1117 R CA -0.270 55.784 56.100 -0.077 0.000 0.912 1117 R CB 0.415 30.684 30.300 -0.052 0.000 1.030 1117 R HN 0.725 nan 8.270 nan 0.000 0.455 1118 R N 3.281 123.777 120.500 -0.006 0.000 2.489 1118 R HA 0.062 4.410 4.340 0.013 0.000 0.287 1118 R C 0.029 176.364 176.300 0.057 0.000 1.053 1118 R CA 0.159 56.302 56.100 0.071 0.000 1.036 1118 R CB 0.553 30.905 30.300 0.086 0.000 0.966 1118 R HN 0.615 nan 8.270 nan 0.000 0.432 1119 R N 2.150 122.694 120.500 0.073 0.000 2.487 1119 R HA 0.265 4.612 4.340 0.013 0.000 0.272 1119 R C 0.282 176.593 176.300 0.017 0.000 0.928 1119 R CA 0.365 56.486 56.100 0.035 0.000 1.077 1119 R CB 1.639 31.955 30.300 0.027 0.000 1.265 1119 R HN 0.824 nan 8.270 nan 0.000 0.537 1120 G N -0.156 108.655 108.800 0.018 0.000 2.489 1120 G HA2 0.005 3.972 3.960 0.013 0.000 0.305 1120 G HA3 0.005 3.972 3.960 0.013 0.000 0.305 1120 G C -0.472 174.403 174.900 -0.042 0.000 1.311 1120 G CA -0.137 44.950 45.100 -0.021 0.000 0.813 1120 G HN -0.087 nan 8.290 nan 0.000 0.480 1121 D N -0.470 119.881 120.400 -0.082 0.000 2.133 1121 D HA -0.128 4.520 4.640 0.013 0.000 0.195 1121 D C 2.043 178.151 176.300 -0.319 0.000 0.997 1121 D CA 2.720 56.653 54.000 -0.112 0.000 0.840 1121 D CB 0.137 40.875 40.800 -0.104 0.000 0.947 1121 D HN 0.528 nan 8.370 nan 0.000 0.452 1122 S N -1.903 113.506 115.700 -0.484 0.000 2.846 1122 S HA 0.379 4.857 4.470 0.013 0.000 0.249 1122 S C 0.247 174.290 174.600 -0.929 0.000 1.028 1122 S CA -0.833 56.791 58.200 -0.960 0.000 1.043 1122 S CB 0.653 63.549 63.200 -0.507 0.000 0.990 1122 S HN -0.038 nan 8.310 nan 0.000 0.564 1123 R N 0.610 120.821 120.500 -0.482 0.000 2.744 1123 R HA 0.809 5.157 4.340 0.013 0.000 0.279 1123 R C -0.406 176.015 176.300 0.201 0.000 0.977 1123 R CA -0.245 55.808 56.100 -0.079 0.000 0.906 1123 R CB 1.739 32.010 30.300 -0.049 0.000 1.197 1123 R HN 0.340 nan 8.270 nan 0.000 0.463 1124 G N 0.016 108.966 108.800 0.249 0.000 2.706 1124 G HA2 0.419 4.387 3.960 0.013 0.000 0.297 1124 G HA3 0.419 4.387 3.960 0.013 0.000 0.297 1124 G C -1.054 173.895 174.900 0.081 0.000 1.403 1124 G CA -0.485 44.718 45.100 0.171 0.000 0.954 1124 G HN 0.493 nan 8.290 nan 0.000 0.500 1125 S N 0.678 116.398 115.700 0.032 0.000 2.541 1125 S HA 0.657 5.135 4.470 0.013 0.000 0.283 1125 S C 0.029 174.620 174.600 -0.015 0.000 1.196 1125 S CA -0.767 57.440 58.200 0.011 0.000 1.062 1125 S CB 1.398 64.601 63.200 0.004 0.000 1.009 1125 S HN 0.547 nan 8.310 nan 0.000 0.502 1126 L N 3.078 124.293 121.223 -0.013 0.000 2.319 1126 L HA 0.193 4.541 4.340 0.013 0.000 0.280 1126 L C 0.766 177.619 176.870 -0.029 0.000 1.099 1126 L CA -0.750 54.074 54.840 -0.027 0.000 0.828 1126 L CB 0.361 42.410 42.059 -0.017 0.000 1.150 1126 L HN 0.666 nan 8.230 nan 0.000 0.442 1127 L N 1.828 123.029 121.223 -0.038 0.000 2.141 1127 L HA -0.051 4.297 4.340 0.013 0.000 0.209 1127 L C 0.805 177.658 176.870 -0.027 0.000 1.094 1127 L CA 1.305 56.126 54.840 -0.032 0.000 0.763 1127 L CB -0.276 41.761 42.059 -0.036 0.000 0.908 1127 L HN 0.528 nan 8.230 nan 0.000 0.437 1128 S N -0.539 115.142 115.700 -0.031 0.000 2.640 1128 S HA 0.480 4.958 4.470 0.013 0.000 0.320 1128 S C -2.388 172.182 174.600 -0.050 0.000 1.097 1128 S CA -1.155 57.020 58.200 -0.041 0.000 1.092 1128 S CB 1.537 64.707 63.200 -0.049 0.000 0.988 1128 S HN -0.132 nan 8.310 nan 0.000 0.470 1129 P HA 0.293 nan 4.420 nan 0.000 0.269 1129 P C -0.478 176.778 177.300 -0.073 0.000 1.215 1129 P CA -0.365 62.713 63.100 -0.038 0.000 0.780 1129 P CB 0.527 32.213 31.700 -0.023 0.000 0.898 1130 R N 2.083 122.550 120.500 -0.055 0.000 2.744 1130 R HA 0.486 4.834 4.340 0.013 0.000 0.279 1130 R C -2.650 173.645 176.300 -0.009 0.000 0.977 1130 R CA -2.459 53.579 56.100 -0.104 0.000 0.906 1130 R CB 0.823 31.052 30.300 -0.118 0.000 1.197 1130 R HN 0.327 nan 8.270 nan 0.000 0.463 1131 P HA 0.088 nan 4.420 nan 0.000 0.269 1131 P C 1.124 178.498 177.300 0.123 0.000 1.209 1131 P CA -0.145 62.988 63.100 0.054 0.000 0.776 1131 P CB 0.528 32.258 31.700 0.050 0.000 0.876 1132 I N -0.537 120.102 120.570 0.115 0.000 2.567 1132 I HA -0.210 3.968 4.170 0.013 0.000 0.257 1132 I C 1.647 177.867 176.117 0.173 0.000 1.184 1132 I CA 1.227 62.615 61.300 0.146 0.000 1.451 1132 I CB -1.127 36.938 38.000 0.109 0.000 1.089 1132 I HN 0.105 nan 8.210 nan 0.000 0.441 1133 S N 0.765 116.558 115.700 0.156 0.000 2.402 1133 S HA -0.257 4.220 4.470 0.013 0.000 0.233 1133 S C 1.889 176.626 174.600 0.228 0.000 1.030 1133 S CA 1.781 60.079 58.200 0.163 0.000 1.003 1133 S CB -0.724 62.556 63.200 0.132 0.000 0.813 1133 S HN 0.663 nan 8.310 nan 0.000 0.477 1134 Y N 1.435 121.801 120.300 0.110 0.000 2.314 1134 Y HA 0.116 4.675 4.550 0.014 0.000 0.293 1134 Y C 1.721 177.741 175.900 0.200 0.000 1.129 1134 Y CA 0.958 59.136 58.100 0.131 0.000 1.201 1134 Y CB -0.058 38.455 38.460 0.088 0.000 0.999 1134 Y HN 0.160 nan 8.280 nan 0.000 0.541 1135 L N -0.306 121.107 121.223 0.316 0.000 2.463 1135 L HA 0.055 4.402 4.340 0.013 0.000 0.219 1135 L C 0.930 177.974 176.870 0.291 0.000 1.088 1135 L CA 0.049 55.083 54.840 0.324 0.000 0.849 1135 L CB -0.156 42.153 42.059 0.417 0.000 1.012 1135 L HN -0.160 nan 8.230 nan 0.000 0.468 1136 K N 1.119 121.649 120.400 0.217 0.000 2.484 1136 K HA 0.130 4.458 4.320 0.013 0.000 0.280 1136 K C 0.970 177.654 176.600 0.140 0.000 1.013 1136 K CA 0.993 57.376 56.287 0.160 0.000 1.029 1136 K CB 0.287 32.868 32.500 0.135 0.000 0.902 1136 K HN 0.229 nan 8.250 nan 0.000 0.481 1137 G N 2.422 111.296 108.800 0.125 0.000 2.157 1137 G HA2 -0.227 3.741 3.960 0.013 0.000 0.239 1137 G HA3 -0.227 3.741 3.960 0.013 0.000 0.239 1137 G C 0.466 175.436 174.900 0.117 0.000 0.982 1137 G CA 0.364 45.536 45.100 0.119 0.000 0.650 1137 G HN 0.592 nan 8.290 nan 0.000 0.527 1138 S N -0.083 115.717 115.700 0.167 0.000 2.539 1138 S HA 0.608 5.085 4.470 0.013 0.000 0.221 1138 S C 1.332 176.107 174.600 0.291 0.000 0.987 1138 S CA 0.677 59.025 58.200 0.246 0.000 0.929 1138 S CB 0.551 63.959 63.200 0.345 0.000 0.832 1138 S HN 1.542 nan 8.310 nan 0.000 0.492 1139 A N 0.876 123.723 122.820 0.045 0.000 2.531 1139 A HA 0.484 4.811 4.320 0.013 0.000 0.236 1139 A C 1.522 179.171 177.584 0.108 0.000 1.062 1139 A CA 0.683 52.657 52.037 -0.105 0.000 0.760 1139 A CB -0.570 18.323 19.000 -0.178 0.000 0.995 1139 A HN 0.966 nan 8.150 nan 0.000 0.501 1140 G N 1.146 110.028 108.800 0.136 0.000 2.213 1140 G HA2 0.003 3.970 3.960 0.013 0.000 0.236 1140 G HA3 0.003 3.970 3.960 0.013 0.000 0.236 1140 G C 0.921 175.952 174.900 0.217 0.000 0.991 1140 G CA 0.463 45.686 45.100 0.206 0.000 0.629 1140 G HN 1.948 nan 8.290 nan 0.000 0.517 1141 G N 0.562 109.504 108.800 0.237 0.000 2.562 1141 G HA2 0.670 4.638 3.960 0.013 0.000 0.275 1141 G HA3 0.670 4.638 3.960 0.013 0.000 0.275 1141 G C -2.265 172.738 174.900 0.172 0.000 1.196 1141 G CA -0.493 44.721 45.100 0.190 0.000 0.908 1141 G HN 0.318 nan 8.290 nan 0.000 0.524 1142 P HA 0.428 nan 4.420 nan 0.000 0.287 1142 P C -1.102 176.193 177.300 -0.009 0.000 1.270 1142 P CA -0.652 62.480 63.100 0.053 0.000 0.844 1142 P CB 1.970 33.697 31.700 0.045 0.000 1.068 1143 L N 2.616 123.787 121.223 -0.086 0.000 2.282 1143 L HA 0.452 4.800 4.340 0.013 0.000 0.288 1143 L C 0.295 177.100 176.870 -0.107 0.000 1.033 1143 L CA -0.208 54.528 54.840 -0.173 0.000 0.807 1143 L CB 0.826 42.619 42.059 -0.443 0.000 1.209 1143 L HN 0.212 nan 8.230 nan 0.000 0.423 1144 L N 2.278 123.487 121.223 -0.025 0.000 2.333 1144 L HA 0.653 5.001 4.340 0.013 0.000 0.269 1144 L C 0.152 177.081 176.870 0.098 0.000 1.010 1144 L CA -0.927 53.935 54.840 0.037 0.000 0.818 1144 L CB 1.972 44.061 42.059 0.050 0.000 1.306 1144 L HN 0.767 nan 8.230 nan 0.000 0.430 1145 C N -0.061 119.288 119.300 0.082 0.000 2.480 1145 C HA 0.424 4.892 4.460 0.013 0.000 0.344 1145 C C -1.115 173.954 174.990 0.132 0.000 1.380 1145 C CA -1.076 58.007 59.018 0.107 0.000 2.386 1145 C CB 0.750 28.538 27.740 0.081 0.000 2.210 1145 C HN 0.679 nan 8.230 nan 0.000 0.640 1146 P HA -0.012 nan 4.420 nan 0.000 0.218 1146 P C 1.238 178.476 177.300 -0.102 0.000 1.148 1146 P CA 2.695 65.835 63.100 0.066 0.000 0.822 1146 P CB -0.145 31.609 31.700 0.090 0.000 0.784 1147 A N -1.363 121.355 122.820 -0.168 0.000 2.251 1147 A HA 0.474 4.802 4.320 0.013 0.000 0.209 1147 A C 1.543 178.889 177.584 -0.397 0.000 1.187 1147 A CA 0.626 52.480 52.037 -0.305 0.000 0.823 1147 A CB -1.116 17.634 19.000 -0.418 0.000 0.846 1147 A HN 0.236 nan 8.150 nan 0.000 0.486 1148 G N -0.815 107.826 108.800 -0.266 0.000 2.132 1148 G HA2 -0.244 3.724 3.960 0.013 0.000 0.234 1148 G HA3 -0.244 3.724 3.960 0.013 0.000 0.234 1148 G C -0.045 174.806 174.900 -0.082 0.000 0.989 1148 G CA 0.353 45.360 45.100 -0.156 0.000 0.676 1148 G HN 0.814 nan 8.290 nan 0.000 0.522 1149 H N 0.219 119.295 119.070 0.010 0.000 2.547 1149 H HA 0.589 5.153 4.556 0.013 0.000 0.362 1149 H C 0.873 176.204 175.328 0.005 0.000 1.181 1149 H CA -0.257 55.798 56.048 0.010 0.000 1.376 1149 H CB 1.137 30.906 29.762 0.010 0.000 1.488 1149 H HN 0.500 nan 8.280 nan 0.000 0.583 1150 A N 1.973 124.877 122.820 0.140 0.000 2.409 1150 A HA 0.231 4.558 4.320 0.013 0.000 0.267 1150 A C 0.741 178.342 177.584 0.028 0.000 1.127 1150 A CA -0.486 51.586 52.037 0.057 0.000 0.795 1150 A CB 0.181 19.206 19.000 0.043 0.000 1.061 1150 A HN 0.604 nan 8.150 nan 0.000 0.502 1151 V N 2.420 122.321 119.914 -0.021 0.000 3.379 1151 V HA 0.409 4.537 4.120 0.013 0.000 0.249 1151 V C 1.225 177.279 176.094 -0.067 0.000 1.184 1151 V CA 1.222 63.493 62.300 -0.049 0.000 1.106 1151 V CB -0.123 31.639 31.823 -0.102 0.000 0.826 1151 V HN 1.207 nan 8.190 nan 0.000 0.465 1152 G N -0.474 108.256 108.800 -0.116 0.000 2.495 1152 G HA2 0.521 4.488 3.960 0.013 0.000 0.294 1152 G HA3 0.521 4.488 3.960 0.013 0.000 0.294 1152 G C -1.999 172.907 174.900 0.010 0.000 1.397 1152 G CA -0.523 44.573 45.100 -0.006 0.000 0.790 1152 G HN -0.152 nan 8.290 nan 0.000 0.486 1153 I N 1.075 121.721 120.570 0.127 0.000 2.389 1153 I HA 0.330 4.508 4.170 0.013 0.000 0.288 1153 I C -0.510 175.783 176.117 0.294 0.000 0.999 1153 I CA -0.755 60.638 61.300 0.155 0.000 1.129 1153 I CB 1.404 39.459 38.000 0.093 0.000 1.288 1153 I HN 0.447 nan 8.210 nan 0.000 0.444 1154 F N 7.299 127.320 119.950 0.118 0.000 2.578 1154 F HA 0.101 4.635 4.527 0.013 0.000 0.381 1154 F C 1.208 177.106 175.800 0.163 0.000 1.069 1154 F CA 0.415 58.506 58.000 0.152 0.000 1.231 1154 F CB 0.450 39.516 39.000 0.110 0.000 1.086 1154 F HN 0.612 nan 8.300 nan 0.000 0.564 1155 R N 3.608 124.148 120.500 0.066 0.000 2.215 1155 R HA 0.621 4.969 4.340 0.013 0.000 0.190 1155 R C -0.792 175.381 176.300 -0.211 0.000 0.968 1155 R CA 0.645 56.719 56.100 -0.043 0.000 1.122 1155 R CB 0.401 30.742 30.300 0.069 0.000 1.151 1155 R HN 0.671 nan 8.270 nan 0.000 0.582 1156 A N 0.204 122.925 122.820 -0.165 0.000 2.594 1156 A HA 0.753 5.080 4.320 0.013 0.000 0.295 1156 A C -1.647 176.014 177.584 0.128 0.000 1.071 1156 A CA -0.499 51.468 52.037 -0.116 0.000 0.685 1156 A CB 1.618 20.578 19.000 -0.066 0.000 1.285 1156 A HN 0.308 nan 8.150 nan 0.000 0.405 1157 A N 0.507 123.404 122.820 0.128 0.000 2.301 1157 A HA 0.628 4.956 4.320 0.013 0.000 0.312 1157 A C -0.439 177.221 177.584 0.126 0.000 1.182 1157 A CA -0.401 51.778 52.037 0.237 0.000 0.826 1157 A CB 0.574 19.718 19.000 0.239 0.000 1.134 1157 A HN 1.375 nan 8.150 nan 0.000 0.501 1158 V N 3.381 123.368 119.914 0.121 0.000 2.353 1158 V HA 0.463 4.591 4.120 0.013 0.000 0.264 1158 V C 0.322 176.453 176.094 0.061 0.000 1.049 1158 V CA 0.134 62.476 62.300 0.070 0.000 0.896 1158 V CB 0.005 31.863 31.823 0.060 0.000 1.025 1158 V HN 0.978 nan 8.190 nan 0.000 0.475 1159 S N 2.983 118.711 115.700 0.047 0.000 2.548 1159 S HA 0.842 5.319 4.470 0.013 0.000 0.286 1159 S C -0.541 174.075 174.600 0.027 0.000 1.098 1159 S CA -0.728 57.498 58.200 0.043 0.000 0.930 1159 S CB 2.370 65.602 63.200 0.052 0.000 1.070 1159 S HN 0.504 nan 8.310 nan 0.000 0.480 1160 T N 1.418 115.986 114.554 0.024 0.000 2.916 1160 T HA 0.753 5.111 4.350 0.013 0.000 0.298 1160 T C 0.417 175.127 174.700 0.016 0.000 1.031 1160 T CA -0.066 62.044 62.100 0.016 0.000 0.993 1160 T CB 1.437 70.312 68.868 0.012 0.000 1.045 1160 T HN 1.728 nan 8.240 nan 0.000 0.454 1161 R N 1.005 121.513 120.500 0.014 0.000 3.516 1161 R HA -0.059 4.288 4.340 0.013 0.000 0.271 1161 R C 1.438 177.749 176.300 0.018 0.000 1.098 1161 R CA 1.780 57.889 56.100 0.014 0.000 0.732 1161 R CB -2.936 27.370 30.300 0.010 0.000 1.152 1161 R HN 2.590 nan 8.270 nan 0.000 0.455 1162 G N -3.395 105.419 108.800 0.024 0.000 2.184 1162 G HA2 -0.033 3.935 3.960 0.013 0.000 0.264 1162 G HA3 -0.033 3.935 3.960 0.013 0.000 0.264 1162 G C 0.434 175.356 174.900 0.038 0.000 0.975 1162 G CA 0.584 45.704 45.100 0.033 0.000 0.642 1162 G HN 1.804 nan 8.290 nan 0.000 0.536 1163 V N 0.890 120.822 119.914 0.031 0.000 2.417 1163 V HA 0.773 4.901 4.120 0.013 0.000 0.291 1163 V C 0.603 176.720 176.094 0.038 0.000 1.024 1163 V CA -0.349 61.968 62.300 0.029 0.000 0.861 1163 V CB 1.594 33.425 31.823 0.013 0.000 0.985 1163 V HN 1.060 nan 8.190 nan 0.000 0.436 1164 A N 3.843 126.694 122.820 0.052 0.000 2.276 1164 A HA 0.681 5.008 4.320 0.013 0.000 0.300 1164 A C 0.838 178.448 177.584 0.043 0.000 1.235 1164 A CA 0.125 52.202 52.037 0.066 0.000 0.867 1164 A CB 0.805 19.871 19.000 0.109 0.000 1.137 1164 A HN 1.059 nan 8.150 nan 0.000 0.527 1165 K N 0.903 121.326 120.400 0.037 0.000 2.354 1165 K HA 0.683 5.010 4.320 0.013 0.000 0.194 1165 K C 0.584 177.201 176.600 0.028 0.000 1.045 1165 K CA 1.371 57.672 56.287 0.023 0.000 1.026 1165 K CB 0.093 32.602 32.500 0.016 0.000 0.866 1165 K HN 2.039 nan 8.250 nan 0.000 0.530 1166 A N -0.539 122.311 122.820 0.049 0.000 2.602 1166 A HA 0.741 5.068 4.320 0.013 0.000 0.290 1166 A C -1.069 176.579 177.584 0.107 0.000 1.114 1166 A CA 0.039 52.113 52.037 0.061 0.000 0.683 1166 A CB 1.198 20.230 19.000 0.054 0.000 1.281 1166 A HN 1.007 nan 8.150 nan 0.000 0.416 1167 V N -1.153 118.844 119.914 0.138 0.000 2.876 1167 V HA 0.789 4.916 4.120 0.013 0.000 0.312 1167 V C -0.990 175.273 176.094 0.282 0.000 1.085 1167 V CA -0.645 61.805 62.300 0.251 0.000 0.945 1167 V CB 1.981 33.898 31.823 0.156 0.000 1.017 1167 V HN 0.944 nan 8.190 nan 0.000 0.428 1168 D N 2.948 123.536 120.400 0.312 0.000 2.278 1168 D HA 0.603 5.250 4.640 0.013 0.000 0.245 1168 D C -1.243 175.244 176.300 0.312 0.000 1.052 1168 D CA -0.263 53.838 54.000 0.168 0.000 0.834 1168 D CB 2.079 42.916 40.800 0.062 0.000 1.194 1168 D HN 0.660 nan 8.370 nan 0.000 0.481 1169 F N 0.990 121.013 119.950 0.120 0.000 2.613 1169 F HA 0.546 5.080 4.527 0.012 0.000 0.310 1169 F C -1.037 174.787 175.800 0.041 0.000 1.085 1169 F CA -1.330 56.741 58.000 0.119 0.000 0.945 1169 F CB 0.640 39.717 39.000 0.128 0.000 1.298 1169 F HN 0.089 nan 8.300 nan 0.000 0.455 1170 I N 4.213 124.915 120.570 0.221 0.000 2.379 1170 I HA 0.267 4.444 4.170 0.013 0.000 0.290 1170 I C -2.143 174.082 176.117 0.181 0.000 1.063 1170 I CA -1.788 59.557 61.300 0.075 0.000 1.351 1170 I CB 0.494 38.500 38.000 0.010 0.000 1.410 1170 I HN 0.346 nan 8.210 nan 0.000 0.505 1171 P HA -0.029 nan 4.420 nan 0.000 0.271 1171 P C 0.867 178.182 177.300 0.026 0.000 1.218 1171 P CA -0.120 63.091 63.100 0.185 0.000 0.780 1171 P CB 1.250 32.993 31.700 0.072 0.000 0.901 1172 V N 2.124 122.048 119.914 0.016 0.000 2.594 1172 V HA -0.244 3.884 4.120 0.013 0.000 0.253 1172 V C 1.836 177.864 176.094 -0.111 0.000 1.069 1172 V CA 2.076 64.322 62.300 -0.091 0.000 1.082 1172 V CB -1.036 30.750 31.823 -0.062 0.000 0.680 1172 V HN 0.455 nan 8.190 nan 0.000 0.469 1173 E N -0.177 119.988 120.200 -0.059 0.000 2.153 1173 E HA -0.160 4.198 4.350 0.013 0.000 0.194 1173 E C 2.404 178.949 176.600 -0.093 0.000 0.988 1173 E CA 1.415 57.777 56.400 -0.063 0.000 0.811 1173 E CB -0.412 29.268 29.700 -0.034 0.000 0.746 1173 E HN 0.597 nan 8.360 nan 0.000 0.466 1174 S N -0.430 115.205 115.700 -0.108 0.000 2.383 1174 S HA -0.085 4.393 4.470 0.013 0.000 0.227 1174 S C 1.690 176.163 174.600 -0.211 0.000 1.026 1174 S CA 0.545 58.666 58.200 -0.130 0.000 0.981 1174 S CB -0.077 63.053 63.200 -0.117 0.000 0.818 1174 S HN 0.082 nan 8.310 nan 0.000 0.472 1175 L N 1.895 122.921 121.223 -0.327 0.000 2.046 1175 L HA -0.029 4.319 4.340 0.013 0.000 0.208 1175 L C 2.473 179.134 176.870 -0.348 0.000 1.077 1175 L CA 1.827 56.325 54.840 -0.569 0.000 0.747 1175 L CB -0.834 40.696 42.059 -0.883 0.000 0.896 1175 L HN 0.363 nan 8.230 nan 0.000 0.432 1176 E N -1.365 118.711 120.200 -0.206 0.000 2.110 1176 E HA -0.187 4.170 4.350 0.013 0.000 0.193 1176 E C 2.014 178.574 176.600 -0.066 0.000 0.988 1176 E CA 1.608 57.949 56.400 -0.098 0.000 0.804 1176 E CB -0.176 29.485 29.700 -0.065 0.000 0.745 1176 E HN 0.483 nan 8.360 nan 0.000 0.458 1177 T N 0.351 114.858 114.554 -0.078 0.000 2.777 1177 T HA -0.122 4.236 4.350 0.013 0.000 0.266 1177 T C 2.029 176.708 174.700 -0.034 0.000 1.040 1177 T CA 1.530 63.603 62.100 -0.045 0.000 1.141 1177 T CB -0.367 68.472 68.868 -0.048 0.000 0.868 1177 T HN 0.151 nan 8.240 nan 0.000 0.444 1178 T N 2.297 116.802 114.554 -0.082 0.000 2.759 1178 T HA 0.049 4.407 4.350 0.013 0.000 0.269 1178 T C 1.118 175.805 174.700 -0.021 0.000 1.042 1178 T CA 0.887 62.950 62.100 -0.061 0.000 1.140 1178 T CB -0.298 68.480 68.868 -0.150 0.000 0.864 1178 T HN 0.318 nan 8.240 nan 0.000 0.455 1179 M N 0.000 119.559 119.600 -0.069 0.000 2.572 1179 M HA 0.000 4.488 4.480 0.013 0.000 0.227 1179 M CA 0.000 55.345 55.300 0.075 0.000 0.988 1179 M CB 0.000 32.653 32.600 0.089 0.000 1.302 1179 M HN 0.000 nan 8.290 nan 0.000 0.411