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 3lon_1_A DATA FIRST_RESID 1 DATA SEQUENCE APITAYAQQT RGLLGCIITS LTGRDKNQVE GEVQIVSTAT QTFLATCING DATA SEQUENCE VCWTVYHGAG TRTIASPKGP VIQMYTNVDQ DLVGWPAPQG SRSLTPCTCG DATA SEQUENCE SSDLYLVTRH ADVIPVRRRG DSRGSLLSPR PISYLKGSSG GPLLCPAGHA DATA SEQUENCE VGLFRAAVCT RGVAKAVDFI PVENLETTMR S 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.562 177.584 -0.037 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 2 P HA 0.640 nan 4.420 nan 0.000 0.281 2 P C -0.630 176.613 177.300 -0.095 0.000 1.249 2 P CA -0.362 62.684 63.100 -0.090 0.000 0.810 2 P CB 0.711 32.364 31.700 -0.078 0.000 1.008 3 I N 2.028 122.506 120.570 -0.153 0.000 2.436 3 I HA 0.144 4.314 4.170 -0.000 0.000 0.289 3 I C 0.868 176.932 176.117 -0.089 0.000 1.083 3 I CA 0.185 61.410 61.300 -0.126 0.000 1.372 3 I CB 0.443 38.336 38.000 -0.178 0.000 1.408 3 I HN 0.488 nan 8.210 nan 0.000 0.516 4 T N 2.995 117.524 114.554 -0.043 0.000 2.906 4 T HA 0.905 5.255 4.350 -0.000 0.000 0.295 4 T C -0.636 174.069 174.700 0.008 0.000 1.061 4 T CA -0.878 61.218 62.100 -0.007 0.000 1.000 4 T CB 2.368 71.245 68.868 0.016 0.000 1.103 4 T HN 0.669 nan 8.240 nan 0.000 0.486 5 A N 1.363 124.204 122.820 0.036 0.000 2.587 5 A HA 0.873 5.193 4.320 -0.000 0.000 0.293 5 A C -1.729 175.920 177.584 0.107 0.000 1.087 5 A CA -1.167 50.877 52.037 0.011 0.000 0.692 5 A CB 1.343 20.332 19.000 -0.019 0.000 1.291 5 A HN 1.540 nan 8.150 nan 0.000 0.407 6 Y N -1.414 118.888 120.300 0.003 0.000 2.562 6 Y HA 0.861 5.411 4.550 -0.000 0.000 0.345 6 Y C -0.326 175.576 175.900 0.004 0.000 1.045 6 Y CA -0.981 57.122 58.100 0.005 0.000 1.028 6 Y CB 1.185 39.645 38.460 0.000 0.000 1.297 6 Y HN 1.183 nan 8.280 nan 0.000 0.463 7 A N 2.662 125.614 122.820 0.219 0.000 2.337 7 A HA 0.830 5.150 4.320 -0.000 0.000 0.331 7 A C -1.189 176.502 177.584 0.179 0.000 1.137 7 A CA -0.912 51.196 52.037 0.118 0.000 0.807 7 A CB 1.539 20.582 19.000 0.070 0.000 1.250 7 A HN 0.830 nan 8.150 nan 0.000 0.468 8 Q N 0.513 120.379 119.800 0.110 0.000 2.268 8 Q HA 0.323 4.663 4.340 -0.000 0.000 0.266 8 Q C -1.190 174.834 176.000 0.041 0.000 1.006 8 Q CA -0.405 55.454 55.803 0.094 0.000 0.824 8 Q CB 2.437 31.252 28.738 0.128 0.000 1.306 8 Q HN 0.835 nan 8.270 nan 0.000 0.424 9 Q N 0.914 120.731 119.800 0.029 0.000 2.286 9 Q HA 0.221 4.561 4.340 -0.000 0.000 0.257 9 Q C 0.336 176.338 176.000 0.003 0.000 0.941 9 Q CA 0.217 56.026 55.803 0.009 0.000 0.912 9 Q CB 0.914 29.659 28.738 0.010 0.000 1.192 9 Q HN 0.796 nan 8.270 nan 0.000 0.410 10 T N 0.797 115.345 114.554 -0.011 0.000 3.014 10 T HA 0.227 4.577 4.350 -0.000 0.000 0.250 10 T C 0.166 174.854 174.700 -0.019 0.000 1.060 10 T CA -0.022 62.069 62.100 -0.015 0.000 1.040 10 T CB 0.068 68.921 68.868 -0.024 0.000 0.971 10 T HN 0.740 nan 8.240 nan 0.000 0.497 11 R N -0.709 119.778 120.500 -0.021 0.000 2.690 11 R HA 0.700 5.040 4.340 -0.000 0.000 0.269 11 R C -0.325 175.965 176.300 -0.017 0.000 1.037 11 R CA -1.111 54.977 56.100 -0.021 0.000 0.877 11 R CB 0.586 30.868 30.300 -0.030 0.000 1.255 11 R HN 0.056 nan 8.270 nan 0.000 0.467 12 G N 0.243 109.034 108.800 -0.014 0.000 2.557 12 G HA2 0.366 4.326 3.960 -0.000 0.000 0.302 12 G HA3 0.366 4.326 3.960 -0.000 0.000 0.302 12 G C 0.297 175.192 174.900 -0.010 0.000 1.311 12 G CA -0.837 44.258 45.100 -0.009 0.000 1.030 12 G HN 0.488 nan 8.290 nan 0.000 0.509 13 L N -0.441 120.779 121.223 -0.004 0.000 1.990 13 L HA -0.093 4.247 4.340 -0.000 0.000 0.213 13 L C 2.538 179.405 176.870 -0.004 0.000 1.072 13 L CA 1.942 56.781 54.840 -0.002 0.000 0.755 13 L CB -0.623 41.438 42.059 0.004 0.000 0.889 13 L HN 0.442 nan 8.230 nan 0.000 0.432 14 L N -0.390 120.830 121.223 -0.005 0.000 2.056 14 L HA 0.043 4.383 4.340 -0.000 0.000 0.207 14 L C 2.326 179.190 176.870 -0.010 0.000 1.078 14 L CA 1.972 56.808 54.840 -0.006 0.000 0.749 14 L CB -1.343 40.713 42.059 -0.005 0.000 0.901 14 L HN 0.337 nan 8.230 nan 0.000 0.433 15 G N -1.674 107.118 108.800 -0.013 0.000 2.422 15 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 15 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 15 G C 1.800 176.685 174.900 -0.024 0.000 1.140 15 G CA 0.848 45.937 45.100 -0.018 0.000 0.775 15 G HN 0.540 nan 8.290 nan 0.000 0.545 16 C N 0.323 119.609 119.300 -0.023 0.000 2.462 16 C HA 0.070 4.530 4.460 -0.000 0.000 0.278 16 C C 2.881 177.856 174.990 -0.025 0.000 1.253 16 C CA 0.836 59.836 59.018 -0.029 0.000 1.713 16 C CB -1.018 26.706 27.740 -0.026 0.000 2.049 16 C HN 0.468 nan 8.230 nan 0.000 0.477 17 I N 0.824 121.385 120.570 -0.015 0.000 2.163 17 I HA -0.211 3.959 4.170 -0.000 0.000 0.243 17 I C 2.346 178.455 176.117 -0.014 0.000 1.085 17 I CA 1.891 63.185 61.300 -0.010 0.000 1.347 17 I CB -0.451 37.546 38.000 -0.004 0.000 1.044 17 I HN 0.347 nan 8.210 nan 0.000 0.408 18 I N 0.321 120.882 120.570 -0.015 0.000 2.163 18 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 18 I C 2.509 178.612 176.117 -0.023 0.000 1.085 18 I CA 1.701 62.991 61.300 -0.017 0.000 1.347 18 I CB -0.669 37.321 38.000 -0.016 0.000 1.044 18 I HN 0.224 nan 8.210 nan 0.000 0.408 19 T N -0.541 113.995 114.554 -0.030 0.000 2.833 19 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 19 T C 2.083 176.756 174.700 -0.044 0.000 1.054 19 T CA 1.624 63.699 62.100 -0.041 0.000 1.135 19 T CB -0.203 68.634 68.868 -0.051 0.000 0.869 19 T HN 0.308 nan 8.240 nan 0.000 0.466 20 S N 0.526 116.204 115.700 -0.036 0.000 2.355 20 S HA -0.049 4.421 4.470 -0.000 0.000 0.222 20 S C 1.866 176.452 174.600 -0.022 0.000 1.031 20 S CA 0.758 58.939 58.200 -0.032 0.000 0.993 20 S CB -0.296 62.893 63.200 -0.018 0.000 0.859 20 S HN 0.200 nan 8.310 nan 0.000 0.453 21 L N 1.255 122.468 121.223 -0.017 0.000 2.044 21 L HA 0.028 4.368 4.340 -0.000 0.000 0.205 21 L C 2.754 179.615 176.870 -0.015 0.000 1.075 21 L CA 1.846 56.679 54.840 -0.011 0.000 0.747 21 L CB -1.540 40.514 42.059 -0.008 0.000 0.903 21 L HN 0.270 nan 8.230 nan 0.000 0.435 22 T N -0.904 113.638 114.554 -0.021 0.000 2.821 22 T HA -0.002 4.348 4.350 -0.000 0.000 0.267 22 T C 1.491 176.174 174.700 -0.029 0.000 1.046 22 T CA 1.331 63.417 62.100 -0.023 0.000 1.139 22 T CB -0.496 68.357 68.868 -0.025 0.000 0.871 22 T HN 0.551 nan 8.240 nan 0.000 0.454 23 G N 1.621 110.398 108.800 -0.038 0.000 2.155 23 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.257 23 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.257 23 G C 0.244 175.109 174.900 -0.059 0.000 0.983 23 G CA 0.381 45.450 45.100 -0.051 0.000 0.676 23 G HN 0.650 nan 8.290 nan 0.000 0.528 24 R N 0.448 120.917 120.500 -0.052 0.000 2.337 24 R HA 0.518 4.858 4.340 -0.000 0.000 0.319 24 R C -1.720 174.547 176.300 -0.056 0.000 0.954 24 R CA -0.709 55.360 56.100 -0.051 0.000 0.840 24 R CB 0.884 31.161 30.300 -0.038 0.000 1.164 24 R HN 0.063 nan 8.270 nan 0.000 0.472 25 D N 3.523 123.883 120.400 -0.067 0.000 2.440 25 D HA 0.192 4.832 4.640 -0.000 0.000 0.239 25 D C -0.231 176.034 176.300 -0.058 0.000 1.084 25 D CA -0.474 53.485 54.000 -0.068 0.000 0.843 25 D CB 1.441 42.187 40.800 -0.091 0.000 1.097 25 D HN 0.387 nan 8.370 nan 0.000 0.531 26 K N 2.224 122.597 120.400 -0.046 0.000 2.374 26 K HA 0.162 4.482 4.320 -0.000 0.000 0.196 26 K C 0.301 176.879 176.600 -0.036 0.000 1.023 26 K CA -0.267 55.997 56.287 -0.038 0.000 1.103 26 K CB -0.248 32.234 32.500 -0.030 0.000 0.848 26 K HN 0.449 nan 8.250 nan 0.000 0.528 27 N N 1.893 120.569 118.700 -0.041 0.000 2.416 27 N HA -0.042 4.697 4.740 -0.000 0.000 0.246 27 N C 0.041 175.529 175.510 -0.036 0.000 1.260 27 N CA 0.005 53.032 53.050 -0.037 0.000 0.897 27 N CB 0.528 38.990 38.487 -0.041 0.000 1.110 27 N HN -0.071 nan 8.380 nan 0.000 0.439 28 Q N 1.796 121.579 119.800 -0.028 0.000 2.288 28 Q HA 0.242 4.582 4.340 -0.000 0.000 0.254 28 Q C -1.025 174.959 176.000 -0.027 0.000 0.932 28 Q CA -0.257 55.532 55.803 -0.024 0.000 0.902 28 Q CB 1.365 30.094 28.738 -0.015 0.000 1.203 28 Q HN 0.294 nan 8.270 nan 0.000 0.415 29 V N 3.802 123.698 119.914 -0.030 0.000 2.532 29 V HA 0.490 4.610 4.120 -0.000 0.000 0.295 29 V C -0.151 175.929 176.094 -0.023 0.000 1.041 29 V CA -0.402 61.877 62.300 -0.033 0.000 0.926 29 V CB 1.815 33.611 31.823 -0.044 0.000 0.992 29 V HN 0.778 nan 8.190 nan 0.000 0.457 30 E N 1.439 121.624 120.200 -0.025 0.000 2.412 30 E HA 0.662 5.012 4.350 -0.000 0.000 0.279 30 E C -0.292 176.284 176.600 -0.041 0.000 0.984 30 E CA -0.323 56.064 56.400 -0.021 0.000 0.788 30 E CB 2.421 32.119 29.700 -0.003 0.000 1.277 30 E HN 1.149 nan 8.360 nan 0.000 0.455 31 G N 1.049 109.819 108.800 -0.051 0.000 2.663 31 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.686 31 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.686 31 G C -0.148 174.721 174.900 -0.052 0.000 1.288 31 G CA -0.295 44.757 45.100 -0.080 0.000 0.836 31 G HN 0.523 nan 8.290 nan 0.000 0.584 32 E N -1.396 118.770 120.200 -0.058 0.000 2.276 32 E HA 0.322 4.672 4.350 -0.000 0.000 0.193 32 E C 1.086 177.685 176.600 -0.001 0.000 0.983 32 E CA 0.972 57.358 56.400 -0.023 0.000 0.861 32 E CB 0.628 30.310 29.700 -0.031 0.000 0.817 32 E HN 0.586 nan 8.360 nan 0.000 0.485 33 V N 2.163 122.063 119.914 -0.022 0.000 2.487 33 V HA 0.302 4.422 4.120 -0.000 0.000 0.298 33 V C -0.558 175.520 176.094 -0.026 0.000 1.028 33 V CA -0.965 61.334 62.300 -0.002 0.000 0.860 33 V CB 1.722 33.543 31.823 -0.003 0.000 0.991 33 V HN 0.004 nan 8.190 nan 0.000 0.427 34 Q N 3.836 123.626 119.800 -0.018 0.000 2.256 34 Q HA 0.580 4.920 4.340 -0.000 0.000 0.257 34 Q C -0.595 175.359 176.000 -0.077 0.000 0.936 34 Q CA -0.502 55.269 55.803 -0.054 0.000 0.903 34 Q CB 2.743 31.441 28.738 -0.067 0.000 1.263 34 Q HN 0.660 nan 8.270 nan 0.000 0.440 35 I N 2.025 122.539 120.570 -0.094 0.000 2.337 35 I HA 0.200 4.370 4.170 -0.000 0.000 0.291 35 I C -0.069 175.938 176.117 -0.183 0.000 1.046 35 I CA -0.515 60.714 61.300 -0.117 0.000 1.324 35 I CB 0.832 38.782 38.000 -0.083 0.000 1.409 35 I HN 0.102 nan 8.210 nan 0.000 0.494 36 V N 5.605 125.333 119.914 -0.309 0.000 2.667 36 V HA 0.476 4.596 4.120 -0.000 0.000 0.308 36 V C -0.097 175.693 176.094 -0.508 0.000 1.048 36 V CA -0.181 61.851 62.300 -0.446 0.000 0.928 36 V CB 2.286 33.768 31.823 -0.569 0.000 1.004 36 V HN 0.744 nan 8.190 nan 0.000 0.444 37 S N 1.767 117.278 115.700 -0.315 0.000 2.547 37 S HA 0.650 5.120 4.470 -0.000 0.000 0.281 37 S C -0.087 174.495 174.600 -0.030 0.000 1.118 37 S CA -0.543 57.574 58.200 -0.140 0.000 0.947 37 S CB 2.000 65.159 63.200 -0.068 0.000 1.053 37 S HN 1.019 nan 8.310 nan 0.000 0.482 38 T N -0.061 114.560 114.554 0.111 0.000 2.893 38 T HA 0.726 5.076 4.350 -0.000 0.000 0.281 38 T C 1.282 176.030 174.700 0.079 0.000 1.027 38 T CA -0.096 62.079 62.100 0.124 0.000 0.953 38 T CB 0.472 69.462 68.868 0.204 0.000 1.434 38 T HN 0.503 nan 8.240 nan 0.000 0.597 39 A N -0.015 122.845 122.820 0.066 0.000 2.123 39 A HA 0.169 4.489 4.320 -0.000 0.000 0.214 39 A C 2.230 179.846 177.584 0.055 0.000 1.152 39 A CA 1.344 53.409 52.037 0.047 0.000 0.728 39 A CB -1.179 17.841 19.000 0.034 0.000 0.814 39 A HN 0.971 nan 8.150 nan 0.000 0.464 40 T N -2.585 112.013 114.554 0.073 0.000 3.034 40 T HA 0.246 4.596 4.350 -0.000 0.000 0.248 40 T C 0.658 175.416 174.700 0.097 0.000 1.040 40 T CA 0.420 62.562 62.100 0.071 0.000 1.107 40 T CB -0.123 68.778 68.868 0.056 0.000 0.932 40 T HN 0.657 nan 8.240 nan 0.000 0.474 41 Q N -0.108 119.785 119.800 0.154 0.000 2.534 41 Q HA 0.616 4.956 4.340 -0.000 0.000 0.290 41 Q C -1.671 174.524 176.000 0.325 0.000 0.991 41 Q CA -0.998 54.931 55.803 0.210 0.000 0.783 41 Q CB 1.837 30.687 28.738 0.187 0.000 1.470 41 Q HN -0.001 nan 8.270 nan 0.000 0.406 42 T N 1.134 115.865 114.554 0.295 0.000 2.841 42 T HA 0.781 5.131 4.350 -0.000 0.000 0.283 42 T C -1.297 173.605 174.700 0.336 0.000 1.000 42 T CA -0.326 61.886 62.100 0.186 0.000 0.977 42 T CB 0.568 69.467 68.868 0.051 0.000 0.979 42 T HN 0.505 nan 8.240 nan 0.000 0.446 43 F N 2.586 122.563 119.950 0.045 0.000 3.262 43 F HA 0.789 5.316 4.527 -0.000 0.000 0.327 43 F C -1.882 173.953 175.800 0.058 0.000 1.206 43 F CA -1.551 56.485 58.000 0.060 0.000 0.930 43 F CB 0.604 39.641 39.000 0.063 0.000 1.513 43 F HN 0.402 nan 8.300 nan 0.000 0.519 44 L N 0.957 122.285 121.223 0.175 0.000 2.303 44 L HA 0.924 5.264 4.340 -0.000 0.000 0.266 44 L C -0.759 176.196 176.870 0.141 0.000 1.011 44 L CA -1.319 53.565 54.840 0.074 0.000 0.818 44 L CB 1.890 44.020 42.059 0.118 0.000 1.326 44 L HN 0.940 nan 8.230 nan 0.000 0.435 45 A N 0.416 123.298 122.820 0.103 0.000 2.408 45 A HA 0.723 5.043 4.320 -0.000 0.000 0.295 45 A C -0.763 176.921 177.584 0.166 0.000 1.040 45 A CA -0.410 51.742 52.037 0.193 0.000 0.707 45 A CB 1.507 20.627 19.000 0.201 0.000 1.235 45 A HN 0.585 nan 8.150 nan 0.000 0.418 46 T N 1.527 116.213 114.554 0.221 0.000 2.794 46 T HA 0.406 4.756 4.350 -0.000 0.000 0.280 46 T C -0.212 174.634 174.700 0.243 0.000 0.987 46 T CA -0.198 62.016 62.100 0.189 0.000 0.993 46 T CB 0.648 69.619 68.868 0.171 0.000 0.939 46 T HN 0.673 nan 8.240 nan 0.000 0.449 47 C N 4.605 124.008 119.300 0.171 0.000 2.394 47 C HA 0.572 5.032 4.460 -0.000 0.000 0.362 47 C C 0.347 175.456 174.990 0.198 0.000 1.268 47 C CA -0.813 58.313 59.018 0.180 0.000 1.828 47 C CB -1.749 26.051 27.740 0.100 0.000 2.442 47 C HN 0.732 nan 8.230 nan 0.000 0.549 48 I N 3.823 124.576 120.570 0.305 0.000 2.499 48 I HA 0.299 4.469 4.170 -0.000 0.000 0.288 48 I C -0.291 175.987 176.117 0.268 0.000 1.048 48 I CA -0.386 61.065 61.300 0.252 0.000 1.062 48 I CB 1.470 39.607 38.000 0.230 0.000 1.238 48 I HN 0.576 nan 8.210 nan 0.000 0.426 49 N N 4.787 123.590 118.700 0.172 0.000 2.707 49 N HA -0.209 4.531 4.740 -0.000 0.000 0.253 49 N C 0.898 176.499 175.510 0.152 0.000 0.998 49 N CA 1.526 54.666 53.050 0.151 0.000 0.751 49 N CB -0.808 37.771 38.487 0.153 0.000 0.920 49 N HN 1.167 nan 8.380 nan 0.000 0.539 50 G N -3.432 105.442 108.800 0.124 0.000 2.179 50 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 50 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 50 G C 0.002 174.950 174.900 0.080 0.000 0.977 50 G CA 0.397 45.553 45.100 0.093 0.000 0.641 50 G HN 0.567 nan 8.290 nan 0.000 0.533 51 V N 0.402 120.374 119.914 0.098 0.000 2.555 51 V HA 0.579 4.699 4.120 -0.000 0.000 0.302 51 V C 0.605 176.653 176.094 -0.076 0.000 1.038 51 V CA -0.536 61.723 62.300 -0.070 0.000 0.887 51 V CB 1.774 33.433 31.823 -0.273 0.000 0.991 51 V HN 0.551 nan 8.190 nan 0.000 0.434 52 C N 6.416 125.677 119.300 -0.065 0.000 2.281 52 C HA 0.583 5.043 4.460 -0.000 0.000 0.336 52 C C -0.485 174.557 174.990 0.086 0.000 1.217 52 C CA -0.843 58.239 59.018 0.107 0.000 1.730 52 C CB -1.283 26.567 27.740 0.183 0.000 2.338 52 C HN 0.832 nan 8.230 nan 0.000 0.521 53 W N 4.199 125.614 121.300 0.191 0.000 2.512 53 W HA 0.648 5.308 4.660 0.000 0.000 0.335 53 W C 0.616 177.226 176.519 0.153 0.000 1.088 53 W CA -0.162 57.261 57.345 0.131 0.000 1.236 53 W CB 1.688 31.196 29.460 0.081 0.000 1.307 53 W HN 0.664 nan 8.180 nan 0.000 0.567 54 T N -0.026 114.752 114.554 0.373 0.000 2.671 54 T HA 0.419 4.769 4.350 -0.000 0.000 0.300 54 T C -1.619 173.190 174.700 0.182 0.000 1.238 54 T CA -0.621 61.664 62.100 0.308 0.000 1.020 54 T CB 0.945 70.075 68.868 0.437 0.000 1.503 54 T HN 0.110 nan 8.240 nan 0.000 0.497 55 V N 2.788 122.753 119.914 0.085 0.000 2.498 55 V HA 0.300 4.420 4.120 -0.000 0.000 0.279 55 V C 0.761 176.731 176.094 -0.208 0.000 1.048 55 V CA -0.102 62.095 62.300 -0.172 0.000 0.967 55 V CB 0.956 32.460 31.823 -0.532 0.000 0.988 55 V HN 0.911 nan 8.190 nan 0.000 0.473 56 Y N 5.782 125.970 120.300 -0.186 0.000 2.224 56 Y HA -0.231 4.319 4.550 -0.000 0.000 0.289 56 Y C 2.315 178.144 175.900 -0.119 0.000 1.146 56 Y CA 2.375 60.408 58.100 -0.112 0.000 1.182 56 Y CB -0.088 38.347 38.460 -0.042 0.000 0.983 56 Y HN 0.905 nan 8.280 nan 0.000 0.524 57 H N -2.553 116.492 119.070 -0.042 0.000 2.561 57 H HA 0.091 4.647 4.556 -0.000 0.000 0.278 57 H C 1.751 176.883 175.328 -0.327 0.000 1.014 57 H CA 0.898 56.862 56.048 -0.140 0.000 1.211 57 H CB -0.255 29.459 29.762 -0.080 0.000 1.365 57 H HN 0.474 nan 8.280 nan 0.000 0.594 58 G N 0.383 108.812 108.800 -0.617 0.000 2.763 58 G HA2 0.178 4.138 3.960 -0.000 0.000 0.205 58 G HA3 0.178 4.138 3.960 -0.000 0.000 0.205 58 G C 1.782 176.396 174.900 -0.475 0.000 1.137 58 G CA 0.406 44.891 45.100 -1.026 0.000 0.839 58 G HN 0.477 nan 8.290 nan 0.000 0.596 59 A N -0.036 122.684 122.820 -0.168 0.000 2.021 59 A HA 0.474 4.794 4.320 -0.000 0.000 0.216 59 A C 2.026 179.535 177.584 -0.126 0.000 1.163 59 A CA 1.616 53.743 52.037 0.150 0.000 0.676 59 A CB -0.817 18.364 19.000 0.302 0.000 0.818 59 A HN 1.750 nan 8.150 nan 0.000 0.453 60 G N -1.344 107.142 108.800 -0.522 0.000 2.556 60 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.283 60 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.283 60 G C 0.809 175.347 174.900 -0.604 0.000 1.177 60 G CA 0.910 45.508 45.100 -0.837 0.000 0.978 60 G HN 0.867 nan 8.290 nan 0.000 0.554 61 T N 1.622 116.055 114.554 -0.203 0.000 3.129 61 T HA 0.352 4.702 4.350 -0.000 0.000 0.267 61 T C 1.183 175.919 174.700 0.060 0.000 1.018 61 T CA 0.521 62.620 62.100 -0.001 0.000 0.903 61 T CB -0.238 68.690 68.868 0.099 0.000 1.067 61 T HN 0.571 nan 8.240 nan 0.000 0.549 62 R N 2.065 122.622 120.500 0.095 0.000 2.811 62 R HA 0.258 4.598 4.340 -0.000 0.000 0.265 62 R C 0.860 177.377 176.300 0.362 0.000 1.026 62 R CA 0.244 56.456 56.100 0.187 0.000 1.142 62 R CB 0.233 30.649 30.300 0.193 0.000 1.027 62 R HN 0.343 nan 8.270 nan 0.000 0.465 63 T N -1.173 113.542 114.554 0.267 0.000 2.847 63 T HA 0.469 4.819 4.350 -0.000 0.000 0.279 63 T C 0.334 175.057 174.700 0.037 0.000 0.984 63 T CA -0.826 61.441 62.100 0.279 0.000 0.988 63 T CB 0.955 69.883 68.868 0.099 0.000 1.040 63 T HN 0.474 nan 8.240 nan 0.000 0.528 64 I N 0.869 121.226 120.570 -0.354 0.000 2.404 64 I HA 0.573 4.743 4.170 -0.000 0.000 0.293 64 I C 0.257 176.146 176.117 -0.379 0.000 0.992 64 I CA -1.249 59.624 61.300 -0.712 0.000 1.149 64 I CB 1.182 38.226 38.000 -1.594 0.000 1.315 64 I HN 0.986 nan 8.210 nan 0.000 0.446 65 A N 5.736 128.383 122.820 -0.288 0.000 2.524 65 A HA 0.463 4.783 4.320 -0.000 0.000 0.250 65 A C 0.069 177.540 177.584 -0.188 0.000 1.078 65 A CA 0.412 52.338 52.037 -0.185 0.000 0.761 65 A CB -0.039 18.873 19.000 -0.146 0.000 1.012 65 A HN 0.795 nan 8.150 nan 0.000 0.500 66 S N 2.256 117.874 115.700 -0.137 0.000 2.697 66 S HA 0.753 5.223 4.470 -0.000 0.000 0.289 66 S C -2.409 172.143 174.600 -0.080 0.000 1.149 66 S CA -0.923 57.208 58.200 -0.116 0.000 0.850 66 S CB 1.817 64.949 63.200 -0.114 0.000 1.151 66 S HN 0.353 nan 8.310 nan 0.000 0.491 67 P HA 0.055 nan 4.420 nan 0.000 0.230 67 P C 0.279 177.554 177.300 -0.041 0.000 1.158 67 P CA 0.880 63.950 63.100 -0.049 0.000 0.769 67 P CB -0.068 31.607 31.700 -0.043 0.000 0.807 68 K N -0.109 120.264 120.400 -0.044 0.000 2.440 68 K HA 0.377 4.697 4.320 -0.000 0.000 0.206 68 K C 0.874 177.453 176.600 -0.035 0.000 1.025 68 K CA 0.172 56.438 56.287 -0.035 0.000 1.135 68 K CB 0.581 33.063 32.500 -0.031 0.000 0.856 68 K HN 0.123 nan 8.250 nan 0.000 0.502 69 G N 2.720 111.494 108.800 -0.043 0.000 2.610 69 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.304 69 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.304 69 G C -3.031 171.837 174.900 -0.053 0.000 1.309 69 G CA -1.154 43.921 45.100 -0.042 0.000 0.906 69 G HN -0.043 nan 8.290 nan 0.000 0.521 70 P HA 0.453 nan 4.420 nan 0.000 0.271 70 P C -0.306 176.973 177.300 -0.035 0.000 1.216 70 P CA -0.057 63.012 63.100 -0.052 0.000 0.776 70 P CB 1.442 33.125 31.700 -0.027 0.000 0.881 71 V N 4.643 124.529 119.914 -0.046 0.000 2.417 71 V HA 0.211 4.331 4.120 -0.000 0.000 0.291 71 V C 0.778 176.945 176.094 0.121 0.000 1.024 71 V CA -0.911 61.392 62.300 0.005 0.000 0.861 71 V CB 1.407 33.210 31.823 -0.035 0.000 0.985 71 V HN 0.396 nan 8.190 nan 0.000 0.436 72 I N 3.339 123.976 120.570 0.111 0.000 2.836 72 I HA 0.152 4.322 4.170 -0.000 0.000 0.285 72 I C 0.807 177.031 176.117 0.178 0.000 1.174 72 I CA 0.013 61.392 61.300 0.132 0.000 1.405 72 I CB 0.235 38.261 38.000 0.043 0.000 1.385 72 I HN 0.700 nan 8.210 nan 0.000 0.594 73 Q N 3.515 123.362 119.800 0.078 0.000 2.364 73 Q HA 0.125 4.465 4.340 -0.000 0.000 0.267 73 Q C 0.804 176.664 176.000 -0.233 0.000 0.999 73 Q CA 0.077 55.765 55.803 -0.192 0.000 0.886 73 Q CB 1.184 29.711 28.738 -0.352 0.000 1.243 73 Q HN 0.532 nan 8.270 nan 0.000 0.415 74 M N 1.198 120.566 119.600 -0.387 0.000 2.248 74 M HA -0.010 4.470 4.480 -0.000 0.000 0.265 74 M C -0.458 175.307 176.300 -0.890 0.000 1.079 74 M CA 1.288 56.184 55.300 -0.673 0.000 1.150 74 M CB 0.480 32.527 32.600 -0.922 0.000 1.366 74 M HN 0.528 nan 8.290 nan 0.000 0.433 75 Y N -1.090 119.073 120.300 -0.228 0.000 2.512 75 Y HA 0.466 5.016 4.550 -0.000 0.000 0.348 75 Y C -0.510 175.323 175.900 -0.112 0.000 0.990 75 Y CA -1.292 56.733 58.100 -0.126 0.000 1.033 75 Y CB 1.717 40.132 38.460 -0.074 0.000 1.259 75 Y HN -0.234 nan 8.280 nan 0.000 0.461 76 T N 2.525 117.153 114.554 0.123 0.000 3.032 76 T HA 0.329 4.679 4.350 -0.000 0.000 0.312 76 T C -1.516 173.212 174.700 0.045 0.000 1.078 76 T CA -1.014 61.133 62.100 0.078 0.000 1.028 76 T CB 1.190 70.090 68.868 0.052 0.000 1.091 76 T HN 0.568 nan 8.240 nan 0.000 0.457 77 N N 2.819 121.513 118.700 -0.010 0.000 2.701 77 N HA 0.155 4.895 4.740 -0.000 0.000 0.258 77 N C 0.806 176.176 175.510 -0.234 0.000 1.262 77 N CA -0.211 52.791 53.050 -0.081 0.000 0.780 77 N CB 1.413 39.899 38.487 -0.001 0.000 1.380 77 N HN 0.313 nan 8.380 nan 0.000 0.548 78 V N 1.548 121.198 119.914 -0.441 0.000 2.469 78 V HA -0.190 3.930 4.120 -0.000 0.000 0.251 78 V C 1.563 177.484 176.094 -0.289 0.000 1.064 78 V CA 1.584 63.493 62.300 -0.651 0.000 1.066 78 V CB -0.141 31.312 31.823 -0.617 0.000 0.667 78 V HN 0.530 nan 8.190 nan 0.000 0.461 79 D N -0.433 119.860 120.400 -0.179 0.000 2.103 79 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 79 D C 2.340 178.593 176.300 -0.078 0.000 0.978 79 D CA 0.939 54.875 54.000 -0.106 0.000 0.829 79 D CB -0.219 40.531 40.800 -0.084 0.000 0.981 79 D HN 0.402 nan 8.370 nan 0.000 0.464 80 Q N 0.417 120.175 119.800 -0.071 0.000 2.369 80 Q HA -0.070 4.270 4.340 -0.000 0.000 0.206 80 Q C -0.048 175.937 176.000 -0.025 0.000 0.963 80 Q CA 0.517 56.288 55.803 -0.054 0.000 0.894 80 Q CB 0.056 28.761 28.738 -0.055 0.000 0.965 80 Q HN 0.226 nan 8.270 nan 0.000 0.475 81 D N -0.665 119.725 120.400 -0.018 0.000 2.809 81 D HA -0.153 4.487 4.640 -0.000 0.000 0.234 81 D C -1.311 175.050 176.300 0.102 0.000 1.111 81 D CA 0.341 54.380 54.000 0.065 0.000 0.726 81 D CB -1.211 39.649 40.800 0.100 0.000 1.089 81 D HN 0.166 nan 8.370 nan 0.000 0.436 82 L N -0.692 120.596 121.223 0.108 0.000 2.354 82 L HA 0.846 5.186 4.340 -0.000 0.000 0.264 82 L C 0.143 177.147 176.870 0.223 0.000 1.008 82 L CA -1.152 53.796 54.840 0.180 0.000 0.819 82 L CB 2.187 44.355 42.059 0.181 0.000 1.339 82 L HN 0.049 nan 8.230 nan 0.000 0.420 83 V N -1.403 118.625 119.914 0.189 0.000 3.012 83 V HA 1.033 5.153 4.120 -0.000 0.000 0.307 83 V C -0.730 175.227 176.094 -0.228 0.000 1.166 83 V CA -0.348 61.910 62.300 -0.069 0.000 0.974 83 V CB 1.777 33.419 31.823 -0.301 0.000 1.040 83 V HN 0.802 nan 8.190 nan 0.000 0.428 84 G N 2.503 110.993 108.800 -0.518 0.000 2.731 84 G HA2 0.665 4.625 3.960 -0.000 0.000 0.298 84 G HA3 0.665 4.625 3.960 -0.000 0.000 0.298 84 G C -1.595 172.964 174.900 -0.567 0.000 1.424 84 G CA -0.571 44.110 45.100 -0.699 0.000 1.029 84 G HN 0.770 nan 8.290 nan 0.000 0.518 85 W N 0.440 121.581 121.300 -0.264 0.000 2.820 85 W HA 0.442 5.102 4.660 -0.000 0.000 0.350 85 W C -2.425 173.973 176.519 -0.202 0.000 1.116 85 W CA -1.992 55.234 57.345 -0.199 0.000 1.146 85 W CB 1.896 31.283 29.460 -0.122 0.000 1.433 85 W HN 0.272 nan 8.180 nan 0.000 0.561 86 P HA 0.079 nan 4.420 nan 0.000 0.268 86 P C -0.259 177.061 177.300 0.034 0.000 1.205 86 P CA 0.274 63.386 63.100 0.020 0.000 0.771 86 P CB 0.419 32.122 31.700 0.005 0.000 0.858 87 A N 5.605 128.439 122.820 0.024 0.000 2.546 87 A HA 0.242 4.562 4.320 -0.000 0.000 0.243 87 A C -1.923 175.661 177.584 0.001 0.000 1.063 87 A CA -0.699 51.354 52.037 0.026 0.000 0.757 87 A CB -1.314 17.709 19.000 0.037 0.000 0.991 87 A HN 0.424 nan 8.150 nan 0.000 0.503 88 P HA 0.061 nan 4.420 nan 0.000 0.267 88 P C -0.438 176.846 177.300 -0.027 0.000 1.200 88 P CA -0.007 63.067 63.100 -0.043 0.000 0.772 88 P CB 0.397 32.057 31.700 -0.067 0.000 0.855 89 Q N 1.709 121.492 119.800 -0.029 0.000 2.271 89 Q HA 0.269 4.609 4.340 -0.000 0.000 0.273 89 Q C 1.433 177.421 176.000 -0.020 0.000 1.051 89 Q CA 1.366 57.157 55.803 -0.019 0.000 0.901 89 Q CB 0.146 28.873 28.738 -0.020 0.000 1.174 89 Q HN 0.894 nan 8.270 nan 0.000 0.385 90 G N 1.870 110.662 108.800 -0.013 0.000 2.391 90 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.204 90 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.204 90 G C 0.319 175.212 174.900 -0.012 0.000 1.012 90 G CA 0.108 45.200 45.100 -0.013 0.000 0.651 90 G HN 0.738 nan 8.290 nan 0.000 0.494 91 S N 0.514 116.207 115.700 -0.012 0.000 2.600 91 S HA 0.710 5.180 4.470 -0.000 0.000 0.265 91 S C 0.181 174.781 174.600 -0.001 0.000 1.325 91 S CA 0.021 58.216 58.200 -0.010 0.000 1.002 91 S CB 1.419 64.616 63.200 -0.005 0.000 0.921 91 S HN 0.622 nan 8.310 nan 0.000 0.554 92 R N 0.549 121.048 120.500 -0.002 0.000 2.599 92 R HA 0.531 4.871 4.340 -0.000 0.000 0.295 92 R C -0.777 175.531 176.300 0.013 0.000 0.963 92 R CA -0.491 55.610 56.100 0.002 0.000 0.883 92 R CB 2.105 32.398 30.300 -0.011 0.000 1.171 92 R HN 0.649 nan 8.270 nan 0.000 0.450 93 S N 2.460 118.176 115.700 0.026 0.000 2.585 93 S HA 0.441 4.911 4.470 -0.000 0.000 0.277 93 S C 0.155 174.770 174.600 0.025 0.000 1.241 93 S CA -0.692 57.535 58.200 0.046 0.000 1.041 93 S CB 0.868 64.110 63.200 0.070 0.000 0.987 93 S HN 0.303 nan 8.310 nan 0.000 0.512 94 L N 1.935 123.178 121.223 0.033 0.000 2.431 94 L HA 0.548 4.888 4.340 -0.000 0.000 0.260 94 L C 0.658 177.546 176.870 0.030 0.000 1.098 94 L CA -0.609 54.226 54.840 -0.008 0.000 0.800 94 L CB 1.076 43.133 42.059 -0.003 0.000 1.210 94 L HN 0.682 nan 8.230 nan 0.000 0.465 95 T N -1.691 112.876 114.554 0.023 0.000 2.887 95 T HA 0.528 4.878 4.350 -0.000 0.000 0.288 95 T C -2.722 172.090 174.700 0.187 0.000 1.021 95 T CA -2.343 59.833 62.100 0.127 0.000 1.000 95 T CB 1.754 70.739 68.868 0.194 0.000 1.034 95 T HN 0.170 nan 8.240 nan 0.000 0.467 96 P HA 0.151 nan 4.420 nan 0.000 0.267 96 P C 0.018 177.387 177.300 0.114 0.000 1.200 96 P CA -0.563 62.593 63.100 0.092 0.000 0.772 96 P CB 0.258 31.981 31.700 0.039 0.000 0.855 97 C N 3.048 122.396 119.300 0.081 0.000 2.637 97 C HA 0.275 4.735 4.460 -0.000 0.000 0.418 97 C C 1.431 176.401 174.990 -0.033 0.000 1.319 97 C CA 0.785 59.822 59.018 0.032 0.000 1.949 97 C CB -1.057 26.708 27.740 0.042 0.000 2.639 97 C HN 0.756 nan 8.230 nan 0.000 0.594 98 T N 0.267 114.762 114.554 -0.100 0.000 3.170 98 T HA 0.095 4.445 4.350 -0.000 0.000 0.288 98 T C 0.642 175.300 174.700 -0.070 0.000 0.992 98 T CA 0.331 62.384 62.100 -0.079 0.000 0.909 98 T CB -0.853 67.956 68.868 -0.098 0.000 1.133 98 T HN 0.935 nan 8.240 nan 0.000 0.530 99 C N 0.089 119.350 119.300 -0.064 0.000 3.038 99 C HA 0.724 5.184 4.460 -0.000 0.000 0.279 99 C C 2.108 177.085 174.990 -0.021 0.000 1.276 99 C CA -0.220 58.772 59.018 -0.043 0.000 1.697 99 C CB -1.236 26.479 27.740 -0.042 0.000 2.032 99 C HN 0.775 nan 8.230 nan 0.000 0.636 100 G N 2.149 110.940 108.800 -0.015 0.000 2.321 100 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.287 100 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.287 100 G C 0.193 175.091 174.900 -0.003 0.000 1.018 100 G CA 0.849 45.946 45.100 -0.005 0.000 0.855 100 G HN 1.072 nan 8.290 nan 0.000 0.507 101 S N -1.212 114.485 115.700 -0.004 0.000 2.579 101 S HA 0.538 5.008 4.470 -0.000 0.000 0.275 101 S C 1.485 176.073 174.600 -0.019 0.000 1.345 101 S CA 0.623 58.819 58.200 -0.006 0.000 1.031 101 S CB 1.070 64.272 63.200 0.004 0.000 0.892 101 S HN 0.486 nan 8.310 nan 0.000 0.529 102 S N 1.542 117.225 115.700 -0.028 0.000 2.539 102 S HA 0.196 4.666 4.470 -0.000 0.000 0.221 102 S C -0.657 173.888 174.600 -0.092 0.000 0.987 102 S CA -0.392 57.783 58.200 -0.040 0.000 0.929 102 S CB 0.093 63.281 63.200 -0.020 0.000 0.832 102 S HN 0.720 nan 8.310 nan 0.000 0.492 103 D N 2.677 123.009 120.400 -0.113 0.000 2.411 103 D HA 0.317 4.957 4.640 -0.000 0.000 0.225 103 D C -0.351 175.720 176.300 -0.383 0.000 1.156 103 D CA 0.084 53.951 54.000 -0.222 0.000 0.874 103 D CB 0.872 41.600 40.800 -0.119 0.000 1.034 103 D HN 0.260 nan 8.370 nan 0.000 0.502 104 L N 1.509 122.432 121.223 -0.499 0.000 2.332 104 L HA 0.509 4.849 4.340 -0.000 0.000 0.269 104 L C -0.769 175.604 176.870 -0.829 0.000 1.016 104 L CA -1.102 53.432 54.840 -0.510 0.000 0.809 104 L CB 0.980 42.830 42.059 -0.349 0.000 1.280 104 L HN 0.206 nan 8.230 nan 0.000 0.447 105 Y N 1.305 121.549 120.300 -0.093 0.000 2.331 105 Y HA 0.403 4.953 4.550 -0.000 0.000 0.326 105 Y C -0.502 175.341 175.900 -0.094 0.000 1.020 105 Y CA -0.675 57.377 58.100 -0.080 0.000 1.136 105 Y CB 1.833 40.263 38.460 -0.051 0.000 1.157 105 Y HN 0.274 nan 8.280 nan 0.000 0.444 106 L N 4.608 125.828 121.223 -0.006 0.000 2.290 106 L HA 0.648 4.988 4.340 -0.000 0.000 0.284 106 L C -0.922 175.940 176.870 -0.014 0.000 1.078 106 L CA -0.404 54.400 54.840 -0.060 0.000 0.815 106 L CB 0.803 42.758 42.059 -0.174 0.000 1.162 106 L HN 0.406 nan 8.230 nan 0.000 0.435 107 V N 4.708 124.622 119.914 -0.001 0.000 2.383 107 V HA 0.409 4.529 4.120 -0.000 0.000 0.275 107 V C 0.667 176.769 176.094 0.013 0.000 1.036 107 V CA -0.211 62.100 62.300 0.018 0.000 0.889 107 V CB 0.976 32.809 31.823 0.017 0.000 0.985 107 V HN 0.957 nan 8.190 nan 0.000 0.459 108 T N 2.260 116.837 114.554 0.038 0.000 2.847 108 T HA 0.267 4.617 4.350 -0.000 0.000 0.279 108 T C 1.170 175.856 174.700 -0.023 0.000 0.984 108 T CA -0.504 61.620 62.100 0.041 0.000 0.988 108 T CB 1.027 70.009 68.868 0.189 0.000 1.040 108 T HN 0.576 nan 8.240 nan 0.000 0.528 109 R N -0.302 120.121 120.500 -0.128 0.000 2.200 109 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 109 R C 1.108 177.200 176.300 -0.348 0.000 1.127 109 R CA 1.299 57.247 56.100 -0.253 0.000 0.989 109 R CB -0.351 29.738 30.300 -0.351 0.000 0.869 109 R HN 0.729 nan 8.270 nan 0.000 0.459 110 H N -0.879 118.194 119.070 0.006 0.000 2.529 110 H HA 0.231 4.787 4.556 -0.000 0.000 0.277 110 H C 0.742 176.072 175.328 0.004 0.000 1.004 110 H CA 0.608 56.640 56.048 -0.027 0.000 1.167 110 H CB 0.769 30.460 29.762 -0.118 0.000 1.445 110 H HN 0.292 nan 8.280 nan 0.000 0.554 111 A N 1.150 124.011 122.820 0.068 0.000 2.925 111 A HA -0.179 4.141 4.320 -0.000 0.000 0.265 111 A C -0.495 177.143 177.584 0.090 0.000 1.419 111 A CA 0.737 52.812 52.037 0.063 0.000 0.807 111 A CB -1.843 17.197 19.000 0.066 0.000 1.043 111 A HN 0.365 nan 8.150 nan 0.000 0.600 112 D N -0.329 120.148 120.400 0.129 0.000 2.163 112 D HA 0.497 5.137 4.640 -0.000 0.000 0.248 112 D C 0.205 176.576 176.300 0.118 0.000 1.035 112 D CA 0.484 54.575 54.000 0.151 0.000 0.872 112 D CB 2.076 43.043 40.800 0.280 0.000 1.183 112 D HN 0.909 nan 8.370 nan 0.000 0.445 113 V N 1.855 121.820 119.914 0.084 0.000 2.384 113 V HA 0.555 4.675 4.120 -0.000 0.000 0.287 113 V C -0.281 175.866 176.094 0.087 0.000 1.020 113 V CA -0.684 61.659 62.300 0.071 0.000 0.850 113 V CB 0.824 32.667 31.823 0.035 0.000 0.987 113 V HN 0.486 nan 8.190 nan 0.000 0.436 114 I N 4.845 125.458 120.570 0.071 0.000 2.441 114 I HA 0.764 4.934 4.170 -0.000 0.000 0.295 114 I C -2.620 173.540 176.117 0.071 0.000 0.994 114 I CA -2.581 58.742 61.300 0.038 0.000 1.144 114 I CB 2.424 40.371 38.000 -0.088 0.000 1.314 114 I HN 0.412 nan 8.210 nan 0.000 0.445 115 P HA 0.204 nan 4.420 nan 0.000 0.279 115 P C -0.715 176.492 177.300 -0.155 0.000 1.239 115 P CA -0.100 62.965 63.100 -0.058 0.000 0.789 115 P CB 1.893 33.620 31.700 0.044 0.000 0.933 116 V N 1.187 120.944 119.914 -0.261 0.000 2.841 116 V HA 0.707 4.827 4.120 -0.000 0.000 0.310 116 V C -0.783 175.195 176.094 -0.192 0.000 1.090 116 V CA -1.205 60.988 62.300 -0.179 0.000 0.930 116 V CB 2.336 34.071 31.823 -0.147 0.000 1.014 116 V HN 0.339 nan 8.190 nan 0.000 0.425 117 R N 3.040 123.475 120.500 -0.108 0.000 2.255 117 R HA 0.541 4.881 4.340 -0.000 0.000 0.326 117 R C -0.096 176.186 176.300 -0.030 0.000 0.986 117 R CA -0.702 55.348 56.100 -0.084 0.000 0.847 117 R CB 0.814 31.082 30.300 -0.054 0.000 1.111 117 R HN 0.979 nan 8.270 nan 0.000 0.452 118 R N 3.018 123.504 120.500 -0.024 0.000 2.458 118 R HA 0.075 4.415 4.340 -0.000 0.000 0.303 118 R C -0.209 176.122 176.300 0.052 0.000 1.013 118 R CA 0.603 56.737 56.100 0.056 0.000 1.026 118 R CB 0.483 30.816 30.300 0.055 0.000 0.948 118 R HN 0.501 nan 8.270 nan 0.000 0.417 119 R N 2.971 123.516 120.500 0.075 0.000 2.629 119 R HA 0.325 4.665 4.340 -0.000 0.000 0.408 119 R C -0.292 176.026 176.300 0.031 0.000 1.057 119 R CA 0.266 56.390 56.100 0.040 0.000 1.119 119 R CB 1.252 31.571 30.300 0.031 0.000 1.403 119 R HN 0.865 nan 8.270 nan 0.000 0.576 120 G N -0.371 108.455 108.800 0.043 0.000 2.313 120 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.296 120 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.296 120 G C -0.650 174.242 174.900 -0.013 0.000 1.356 120 G CA -0.643 44.455 45.100 -0.003 0.000 0.833 120 G HN -0.063 nan 8.290 nan 0.000 0.552 121 D N -0.915 119.441 120.400 -0.073 0.000 2.219 121 D HA 0.016 4.656 4.640 -0.000 0.000 0.205 121 D C 2.183 178.274 176.300 -0.348 0.000 0.970 121 D CA 2.109 56.047 54.000 -0.104 0.000 0.851 121 D CB 0.286 41.029 40.800 -0.095 0.000 0.943 121 D HN 0.478 nan 8.370 nan 0.000 0.488 122 S N -1.438 113.960 115.700 -0.503 0.000 2.846 122 S HA 0.349 4.819 4.470 -0.000 0.000 0.249 122 S C 0.347 174.419 174.600 -0.880 0.000 1.028 122 S CA -0.744 56.867 58.200 -0.981 0.000 1.043 122 S CB 0.710 63.598 63.200 -0.520 0.000 0.990 122 S HN -0.090 nan 8.310 nan 0.000 0.564 123 R N 0.211 120.485 120.500 -0.376 0.000 2.740 123 R HA 0.799 5.139 4.340 -0.000 0.000 0.273 123 R C -0.574 175.911 176.300 0.309 0.000 0.998 123 R CA -0.257 55.866 56.100 0.039 0.000 0.900 123 R CB 1.809 32.108 30.300 -0.002 0.000 1.223 123 R HN 0.331 nan 8.270 nan 0.000 0.466 124 G N -0.038 108.932 108.800 0.283 0.000 2.720 124 G HA2 0.425 4.385 3.960 -0.000 0.000 0.295 124 G HA3 0.425 4.385 3.960 -0.000 0.000 0.295 124 G C -1.295 173.659 174.900 0.089 0.000 1.437 124 G CA -0.491 44.713 45.100 0.174 0.000 0.886 124 G HN 0.472 nan 8.290 nan 0.000 0.509 125 S N 0.332 116.051 115.700 0.032 0.000 2.475 125 S HA 0.658 5.128 4.470 -0.000 0.000 0.298 125 S C -0.406 174.180 174.600 -0.023 0.000 1.119 125 S CA -0.770 57.436 58.200 0.010 0.000 1.085 125 S CB 1.798 65.001 63.200 0.005 0.000 1.028 125 S HN 0.459 nan 8.310 nan 0.000 0.489 126 L N 2.988 124.195 121.223 -0.027 0.000 2.410 126 L HA 0.199 4.539 4.340 -0.000 0.000 0.273 126 L C 1.365 178.207 176.870 -0.047 0.000 1.144 126 L CA 0.139 54.946 54.840 -0.055 0.000 0.863 126 L CB 0.009 42.028 42.059 -0.068 0.000 1.140 126 L HN 0.783 nan 8.230 nan 0.000 0.463 127 L N 1.093 122.286 121.223 -0.051 0.000 2.217 127 L HA -0.002 4.338 4.340 -0.000 0.000 0.211 127 L C 0.337 177.188 176.870 -0.031 0.000 1.107 127 L CA 0.830 55.649 54.840 -0.035 0.000 0.783 127 L CB -0.281 41.761 42.059 -0.028 0.000 0.919 127 L HN 0.613 nan 8.230 nan 0.000 0.442 128 S N -0.175 115.497 115.700 -0.045 0.000 2.539 128 S HA 0.379 4.849 4.470 -0.000 0.000 0.235 128 S C -2.318 172.239 174.600 -0.072 0.000 1.326 128 S CA -0.967 57.205 58.200 -0.047 0.000 1.183 128 S CB 1.528 64.701 63.200 -0.045 0.000 1.073 128 S HN -0.081 nan 8.310 nan 0.000 0.480 129 P HA 0.179 nan 4.420 nan 0.000 0.265 129 P C -0.178 177.078 177.300 -0.073 0.000 1.187 129 P CA 0.124 63.192 63.100 -0.054 0.000 0.766 129 P CB 0.523 32.207 31.700 -0.025 0.000 0.820 130 R N 3.127 123.571 120.500 -0.093 0.000 2.808 130 R HA 0.488 4.828 4.340 -0.000 0.000 0.272 130 R C -2.563 173.726 176.300 -0.018 0.000 0.995 130 R CA -2.213 53.827 56.100 -0.100 0.000 0.917 130 R CB 1.745 31.857 30.300 -0.313 0.000 1.217 130 R HN 0.338 nan 8.270 nan 0.000 0.471 131 P HA 0.036 nan 4.420 nan 0.000 0.271 131 P C 0.921 178.287 177.300 0.111 0.000 1.218 131 P CA 0.049 63.195 63.100 0.077 0.000 0.780 131 P CB 0.500 32.256 31.700 0.094 0.000 0.901 132 I N 0.515 121.148 120.570 0.105 0.000 2.423 132 I HA -0.244 3.926 4.170 -0.000 0.000 0.254 132 I C 1.896 178.119 176.117 0.176 0.000 1.151 132 I CA 1.892 63.273 61.300 0.136 0.000 1.421 132 I CB -1.177 36.893 38.000 0.117 0.000 1.079 132 I HN 0.245 nan 8.210 nan 0.000 0.431 133 S N 0.669 116.464 115.700 0.160 0.000 2.400 133 S HA -0.300 4.170 4.470 -0.000 0.000 0.232 133 S C 2.094 176.832 174.600 0.229 0.000 1.025 133 S CA 1.319 59.616 58.200 0.162 0.000 0.993 133 S CB -1.260 62.010 63.200 0.116 0.000 0.808 133 S HN 0.756 nan 8.310 nan 0.000 0.478 134 Y N 1.205 121.566 120.300 0.101 0.000 2.163 134 Y HA 0.017 4.567 4.550 -0.000 0.000 0.288 134 Y C 1.879 177.875 175.900 0.160 0.000 1.136 134 Y CA 0.848 59.023 58.100 0.125 0.000 1.147 134 Y CB -0.106 38.397 38.460 0.071 0.000 0.987 134 Y HN 0.211 nan 8.280 nan 0.000 0.509 135 L N 1.263 122.724 121.223 0.396 0.000 2.465 135 L HA -0.033 4.307 4.340 -0.000 0.000 0.224 135 L C 0.740 177.805 176.870 0.324 0.000 1.145 135 L CA 1.006 56.017 54.840 0.284 0.000 0.834 135 L CB -1.244 40.932 42.059 0.195 0.000 0.944 135 L HN 0.043 nan 8.230 nan 0.000 0.451 136 K N -0.029 120.539 120.400 0.279 0.000 2.436 136 K HA 0.257 4.577 4.320 -0.000 0.000 0.282 136 K C 1.177 177.900 176.600 0.205 0.000 1.044 136 K CA 0.907 57.334 56.287 0.234 0.000 1.028 136 K CB 0.016 32.629 32.500 0.188 0.000 0.919 136 K HN 0.304 nan 8.250 nan 0.000 0.474 137 G N 2.340 111.271 108.800 0.219 0.000 2.194 137 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.236 137 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.236 137 G C 0.690 175.719 174.900 0.215 0.000 0.987 137 G CA 0.343 45.556 45.100 0.189 0.000 0.635 137 G HN 0.595 nan 8.290 nan 0.000 0.520 138 S N 0.618 116.499 115.700 0.301 0.000 2.593 138 S HA 0.329 4.799 4.470 -0.000 0.000 0.217 138 S C 1.266 176.214 174.600 0.581 0.000 0.966 138 S CA 0.593 59.010 58.200 0.360 0.000 0.914 138 S CB 0.256 63.597 63.200 0.236 0.000 0.776 138 S HN 0.590 nan 8.310 nan 0.000 0.523 139 S N 1.187 117.162 115.700 0.459 0.000 2.546 139 S HA 0.380 4.850 4.470 -0.000 0.000 0.290 139 S C 1.430 176.196 174.600 0.277 0.000 1.290 139 S CA 0.620 58.953 58.200 0.222 0.000 1.069 139 S CB 0.547 63.792 63.200 0.075 0.000 0.846 139 S HN 0.688 nan 8.310 nan 0.000 0.495 140 G N 2.487 111.418 108.800 0.219 0.000 2.213 140 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.236 140 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.236 140 G C 0.426 175.468 174.900 0.237 0.000 0.991 140 G CA -0.200 45.042 45.100 0.236 0.000 0.629 140 G HN 1.115 nan 8.290 nan 0.000 0.517 141 G N 0.948 109.910 108.800 0.269 0.000 2.636 141 G HA2 0.554 4.514 3.960 -0.000 0.000 0.246 141 G HA3 0.554 4.514 3.960 -0.000 0.000 0.246 141 G C -1.863 173.141 174.900 0.172 0.000 1.216 141 G CA -0.102 45.118 45.100 0.200 0.000 0.854 141 G HN 0.369 nan 8.290 nan 0.000 0.572 142 P HA 0.361 nan 4.420 nan 0.000 0.286 142 P C -1.050 176.261 177.300 0.018 0.000 1.261 142 P CA -0.596 62.541 63.100 0.062 0.000 0.821 142 P CB 1.908 33.634 31.700 0.044 0.000 1.013 143 L N 3.192 124.393 121.223 -0.036 0.000 2.294 143 L HA 0.335 4.675 4.340 -0.000 0.000 0.283 143 L C -0.072 176.746 176.870 -0.087 0.000 1.015 143 L CA -0.568 54.197 54.840 -0.126 0.000 0.831 143 L CB 1.030 42.882 42.059 -0.345 0.000 1.217 143 L HN 0.205 nan 8.230 nan 0.000 0.420 144 L N 2.748 123.963 121.223 -0.014 0.000 2.344 144 L HA 0.571 4.911 4.340 -0.000 0.000 0.272 144 L C 0.324 177.245 176.870 0.086 0.000 1.035 144 L CA -0.625 54.243 54.840 0.047 0.000 0.807 144 L CB 1.405 43.514 42.059 0.083 0.000 1.237 144 L HN 0.741 nan 8.230 nan 0.000 0.442 145 C N 0.400 119.763 119.300 0.106 0.000 2.365 145 C HA 0.541 5.001 4.460 -0.000 0.000 0.374 145 C C -1.188 173.937 174.990 0.226 0.000 1.318 145 C CA -1.338 57.752 59.018 0.118 0.000 2.239 145 C CB 0.752 28.544 27.740 0.085 0.000 2.144 145 C HN 0.740 nan 8.230 nan 0.000 0.581 146 P HA -0.020 nan 4.420 nan 0.000 0.219 146 P C 1.359 178.731 177.300 0.118 0.000 1.146 146 P CA 2.560 65.793 63.100 0.221 0.000 0.808 146 P CB -0.120 31.691 31.700 0.185 0.000 0.779 147 A N -1.128 121.780 122.820 0.146 0.000 2.208 147 A HA 0.394 4.714 4.320 -0.000 0.000 0.209 147 A C 1.659 179.353 177.584 0.184 0.000 1.161 147 A CA 0.892 53.038 52.037 0.183 0.000 0.782 147 A CB -1.156 17.985 19.000 0.235 0.000 0.816 147 A HN 0.245 nan 8.150 nan 0.000 0.477 148 G N -1.225 107.647 108.800 0.121 0.000 2.132 148 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.234 148 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.234 148 G C -0.046 174.778 174.900 -0.127 0.000 0.989 148 G CA 0.199 45.292 45.100 -0.011 0.000 0.676 148 G HN 0.705 nan 8.290 nan 0.000 0.522 149 H N 0.023 119.106 119.070 0.021 0.000 2.483 149 H HA 0.611 5.167 4.556 -0.000 0.000 0.338 149 H C 0.724 176.056 175.328 0.008 0.000 1.152 149 H CA -0.013 56.044 56.048 0.015 0.000 1.264 149 H CB 1.757 31.527 29.762 0.013 0.000 1.510 149 H HN 0.474 nan 8.280 nan 0.000 0.530 150 A N 2.235 125.109 122.820 0.090 0.000 2.454 150 A HA 0.208 4.528 4.320 -0.000 0.000 0.260 150 A C 0.919 178.520 177.584 0.029 0.000 1.106 150 A CA -0.310 51.752 52.037 0.041 0.000 0.780 150 A CB 0.107 19.123 19.000 0.027 0.000 1.044 150 A HN 0.542 nan 8.150 nan 0.000 0.498 151 V N 2.537 122.442 119.914 -0.014 0.000 3.048 151 V HA 0.411 4.531 4.120 -0.000 0.000 0.241 151 V C 1.287 177.374 176.094 -0.011 0.000 1.129 151 V CA 1.342 63.623 62.300 -0.032 0.000 1.128 151 V CB -0.119 31.638 31.823 -0.109 0.000 0.849 151 V HN 1.210 nan 8.190 nan 0.000 0.475 152 G N -0.580 108.189 108.800 -0.052 0.000 2.548 152 G HA2 0.552 4.512 3.960 -0.000 0.000 0.301 152 G HA3 0.552 4.512 3.960 -0.000 0.000 0.301 152 G C -2.524 172.414 174.900 0.064 0.000 1.349 152 G CA -0.512 44.635 45.100 0.079 0.000 0.792 152 G HN -0.093 nan 8.290 nan 0.000 0.481 153 L N 0.597 121.916 121.223 0.161 0.000 2.349 153 L HA 0.547 4.887 4.340 -0.000 0.000 0.278 153 L C -0.335 176.697 176.870 0.271 0.000 0.996 153 L CA -0.929 54.012 54.840 0.168 0.000 0.825 153 L CB 1.335 43.462 42.059 0.114 0.000 1.243 153 L HN 0.535 nan 8.230 nan 0.000 0.412 154 F N 3.806 123.830 119.950 0.124 0.000 2.612 154 F HA 0.053 4.580 4.527 -0.000 0.000 0.389 154 F C 1.270 177.172 175.800 0.170 0.000 1.055 154 F CA 0.758 58.849 58.000 0.152 0.000 1.232 154 F CB 0.360 39.428 39.000 0.114 0.000 1.044 154 F HN 0.669 nan 8.300 nan 0.000 0.560 155 R N 3.756 124.060 120.500 -0.326 0.000 2.144 155 R HA 0.609 4.949 4.340 -0.000 0.000 0.195 155 R C -0.636 175.365 176.300 -0.500 0.000 1.077 155 R CA 0.643 56.572 56.100 -0.286 0.000 1.120 155 R CB 0.319 30.591 30.300 -0.046 0.000 1.060 155 R HN 0.694 nan 8.270 nan 0.000 0.520 156 A N 0.111 122.619 122.820 -0.520 0.000 2.606 156 A HA 0.737 5.057 4.320 -0.000 0.000 0.293 156 A C -1.628 175.932 177.584 -0.039 0.000 1.082 156 A CA -0.497 51.343 52.037 -0.329 0.000 0.685 156 A CB 1.524 20.423 19.000 -0.167 0.000 1.284 156 A HN 0.337 nan 8.150 nan 0.000 0.408 157 A N 0.156 123.044 122.820 0.114 0.000 2.303 157 A HA 0.638 4.958 4.320 -0.000 0.000 0.317 157 A C -0.462 177.193 177.584 0.118 0.000 1.149 157 A CA -0.389 51.797 52.037 0.248 0.000 0.822 157 A CB 0.648 19.813 19.000 0.275 0.000 1.131 157 A HN 1.426 nan 8.150 nan 0.000 0.493 158 V N 2.351 122.332 119.914 0.112 0.000 2.270 158 V HA 0.308 4.428 4.120 -0.000 0.000 0.263 158 V C 0.166 176.293 176.094 0.055 0.000 1.066 158 V CA -0.562 61.776 62.300 0.063 0.000 0.857 158 V CB -0.745 31.112 31.823 0.055 0.000 1.099 158 V HN 1.035 nan 8.190 nan 0.000 0.476 159 C N 2.319 121.647 119.300 0.047 0.000 2.562 159 C HA 1.043 5.503 4.460 -0.000 0.000 0.332 159 C C 0.276 175.283 174.990 0.027 0.000 1.201 159 C CA -0.438 58.605 59.018 0.041 0.000 1.803 159 C CB 1.386 29.157 27.740 0.052 0.000 2.328 159 C HN 0.827 nan 8.230 nan 0.000 0.500 160 T N -0.797 113.772 114.554 0.025 0.000 3.105 160 T HA 0.633 4.983 4.350 -0.000 0.000 0.321 160 T C -0.039 174.672 174.700 0.019 0.000 1.135 160 T CA -0.573 61.538 62.100 0.018 0.000 1.053 160 T CB 1.151 70.027 68.868 0.014 0.000 1.133 160 T HN 1.049 nan 8.240 nan 0.000 0.463 161 R N 0.948 121.459 120.500 0.018 0.000 3.953 161 R HA -0.224 4.116 4.340 -0.000 0.000 0.340 161 R C 1.332 177.646 176.300 0.024 0.000 1.195 161 R CA 1.465 57.576 56.100 0.018 0.000 0.929 161 R CB -2.362 27.948 30.300 0.015 0.000 1.402 161 R HN 2.257 nan 8.270 nan 0.000 0.540 162 G N -1.911 106.906 108.800 0.028 0.000 2.176 162 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.253 162 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.253 162 G C 0.082 175.007 174.900 0.042 0.000 0.979 162 G CA 0.115 45.237 45.100 0.037 0.000 0.641 162 G HN 0.290 nan 8.290 nan 0.000 0.530 163 V N 0.814 120.748 119.914 0.034 0.000 2.513 163 V HA 0.823 4.943 4.120 -0.000 0.000 0.299 163 V C 0.573 176.685 176.094 0.030 0.000 1.035 163 V CA -0.300 62.018 62.300 0.030 0.000 0.889 163 V CB 1.783 33.617 31.823 0.019 0.000 0.988 163 V HN 1.123 nan 8.190 nan 0.000 0.440 164 A N 3.639 126.475 122.820 0.028 0.000 2.274 164 A HA 0.719 5.039 4.320 -0.000 0.000 0.309 164 A C 0.334 177.924 177.584 0.009 0.000 1.226 164 A CA -0.445 51.611 52.037 0.033 0.000 0.853 164 A CB 0.717 19.746 19.000 0.049 0.000 1.146 164 A HN 0.869 nan 8.150 nan 0.000 0.518 165 K N 0.990 121.401 120.400 0.018 0.000 2.391 165 K HA 0.503 4.823 4.320 -0.000 0.000 0.197 165 K C 0.378 176.986 176.600 0.014 0.000 1.087 165 K CA 1.094 57.385 56.287 0.006 0.000 1.012 165 K CB 1.027 33.532 32.500 0.008 0.000 0.925 165 K HN 0.800 nan 8.250 nan 0.000 0.547 166 A N 0.119 122.962 122.820 0.038 0.000 2.593 166 A HA 0.755 5.075 4.320 -0.000 0.000 0.290 166 A C -1.333 176.322 177.584 0.117 0.000 1.126 166 A CA -0.665 51.409 52.037 0.062 0.000 0.695 166 A CB 1.305 20.340 19.000 0.058 0.000 1.290 166 A HN 0.027 nan 8.150 nan 0.000 0.414 167 V N -1.616 118.401 119.914 0.172 0.000 2.962 167 V HA 0.798 4.918 4.120 -0.000 0.000 0.313 167 V C -1.105 175.175 176.094 0.311 0.000 1.099 167 V CA -0.669 61.818 62.300 0.311 0.000 0.971 167 V CB 1.755 33.807 31.823 0.382 0.000 1.028 167 V HN 0.934 nan 8.190 nan 0.000 0.430 168 D N 2.006 122.574 120.400 0.280 0.000 2.278 168 D HA 0.731 5.371 4.640 -0.000 0.000 0.245 168 D C -0.755 175.677 176.300 0.221 0.000 1.052 168 D CA -0.346 53.733 54.000 0.132 0.000 0.834 168 D CB 1.491 42.297 40.800 0.009 0.000 1.194 168 D HN 0.700 nan 8.370 nan 0.000 0.481 169 F N 1.512 121.495 119.950 0.056 0.000 2.629 169 F HA 0.615 5.142 4.527 -0.000 0.000 0.316 169 F C -1.198 174.606 175.800 0.006 0.000 1.081 169 F CA -1.335 56.698 58.000 0.055 0.000 0.954 169 F CB 0.882 39.944 39.000 0.103 0.000 1.337 169 F HN 0.093 nan 8.300 nan 0.000 0.474 170 I N 4.209 124.882 120.570 0.172 0.000 2.287 170 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 170 I C -2.163 174.039 176.117 0.143 0.000 1.069 170 I CA -2.084 59.236 61.300 0.032 0.000 1.237 170 I CB 0.909 38.911 38.000 0.004 0.000 1.418 170 I HN 0.333 nan 8.210 nan 0.000 0.481 171 P HA -0.075 nan 4.420 nan 0.000 0.268 171 P C 0.990 178.300 177.300 0.018 0.000 1.208 171 P CA 0.049 63.260 63.100 0.185 0.000 0.777 171 P CB 1.637 33.392 31.700 0.091 0.000 0.875 172 V N 2.010 121.926 119.914 0.003 0.000 2.660 172 V HA -0.259 3.861 4.120 -0.000 0.000 0.257 172 V C 2.028 178.038 176.094 -0.140 0.000 1.088 172 V CA 2.131 64.367 62.300 -0.106 0.000 1.106 172 V CB -1.128 30.654 31.823 -0.068 0.000 0.686 172 V HN 0.466 nan 8.190 nan 0.000 0.481 173 E N 0.618 120.767 120.200 -0.085 0.000 2.077 173 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 173 E C 1.944 178.467 176.600 -0.128 0.000 0.989 173 E CA 1.576 57.923 56.400 -0.089 0.000 0.800 173 E CB -0.434 29.232 29.700 -0.056 0.000 0.746 173 E HN 0.633 nan 8.360 nan 0.000 0.452 174 N N -0.076 118.538 118.700 -0.144 0.000 2.364 174 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 174 N C 1.231 176.591 175.510 -0.251 0.000 1.022 174 N CA 0.557 53.509 53.050 -0.162 0.000 0.883 174 N CB -0.112 38.288 38.487 -0.145 0.000 0.965 174 N HN 0.076 nan 8.380 nan 0.000 0.438 175 L N 0.998 121.988 121.223 -0.388 0.000 2.005 175 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 175 L C 2.061 178.707 176.870 -0.373 0.000 1.072 175 L CA 1.566 55.997 54.840 -0.682 0.000 0.744 175 L CB -0.871 40.639 42.059 -0.916 0.000 0.895 175 L HN 0.027 nan 8.230 nan 0.000 0.433 176 E N -0.985 119.078 120.200 -0.227 0.000 2.118 176 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 176 E C 2.149 178.692 176.600 -0.095 0.000 0.992 176 E CA 1.735 58.063 56.400 -0.121 0.000 0.804 176 E CB -0.447 29.206 29.700 -0.078 0.000 0.741 176 E HN 0.396 nan 8.360 nan 0.000 0.458 177 T N -0.237 114.257 114.554 -0.100 0.000 2.788 177 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 177 T C 1.854 176.525 174.700 -0.049 0.000 1.044 177 T CA 1.638 63.699 62.100 -0.065 0.000 1.139 177 T CB -0.410 68.418 68.868 -0.067 0.000 0.867 177 T HN 0.197 nan 8.240 nan 0.000 0.454 178 T N 2.060 116.572 114.554 -0.071 0.000 2.821 178 T HA 0.075 4.425 4.350 -0.000 0.000 0.267 178 T C 1.996 176.704 174.700 0.014 0.000 1.046 178 T CA 0.911 63.010 62.100 -0.003 0.000 1.139 178 T CB -0.250 68.641 68.868 0.038 0.000 0.871 178 T HN 0.340 nan 8.240 nan 0.000 0.454 179 M N 0.333 119.862 119.600 -0.119 0.000 2.254 179 M HA 0.058 4.538 4.480 -0.000 0.000 0.265 179 M C 2.393 178.728 176.300 0.058 0.000 1.066 179 M CA 1.075 56.263 55.300 -0.187 0.000 1.123 179 M CB -0.268 32.164 32.600 -0.280 0.000 1.388 179 M HN 0.017 nan 8.290 nan 0.000 0.425 180 R N 0.949 121.462 120.500 0.021 0.000 2.307 180 R HA -0.018 4.322 4.340 -0.000 0.000 0.199 180 R C 0.271 176.600 176.300 0.047 0.000 1.000 180 R CA 0.548 56.670 56.100 0.036 0.000 1.023 180 R CB 0.280 30.585 30.300 0.008 0.000 0.908 180 R HN 0.378 nan 8.270 nan 0.000 0.473 181 S N 0.000 115.737 115.700 0.062 0.000 2.498 181 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 181 S CA 0.000 58.235 58.200 0.059 0.000 1.107 181 S CB 0.000 63.219 63.200 0.032 0.000 0.593 181 S HN 0.000 nan 8.310 nan 0.000 0.517