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 1dy9_1_A DATA FIRST_RESID 1 DATA SEQUENCE APITAYSQQT RGLLGCIITS LTGRDKNQVD GEVQVLSTAT QSFLATCVNG DATA SEQUENCE VCWTVYHGAG SKTLAGPKGP ITQMYTNVDQ DLVGWPAPPG ARSMTPCTCG DATA SEQUENCE SSDLYLVTRH ADVIPVRRRG DSRGSLLSPR PVSYLKGSSG GPLLCPSGHV DATA SEQUENCE VGIFRAAVCT RGVAKAVDFI PVESM 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 0.000 177.482 177.584 -0.170 0.000 1.274 1 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 P HA 0.240 nan 4.420 nan 0.000 0.217 2 P C 0.487 177.653 177.300 -0.225 0.000 1.153 2 P CA 0.693 63.640 63.100 -0.255 0.000 0.843 2 P CB 0.088 31.612 31.700 -0.292 0.000 0.794 3 I N 1.101 121.478 120.570 -0.323 0.000 2.581 3 I HA 0.144 4.314 4.170 -0.001 0.000 0.288 3 I C 0.751 176.805 176.117 -0.106 0.000 1.047 3 I CA -0.049 61.137 61.300 -0.190 0.000 1.374 3 I CB 1.205 39.081 38.000 -0.206 0.000 1.423 3 I HN 0.052 nan 8.210 nan 0.000 0.549 4 T N 2.533 117.061 114.554 -0.044 0.000 2.916 4 T HA 0.906 5.256 4.350 -0.001 0.000 0.292 4 T C -0.757 173.959 174.700 0.026 0.000 1.055 4 T CA -0.873 61.230 62.100 0.005 0.000 1.009 4 T CB 2.058 70.946 68.868 0.034 0.000 1.118 4 T HN 0.763 nan 8.240 nan 0.000 0.497 5 A N 1.381 124.236 122.820 0.059 0.000 2.549 5 A HA 0.841 5.160 4.320 -0.001 0.000 0.297 5 A C -1.536 176.127 177.584 0.131 0.000 1.061 5 A CA -1.142 50.914 52.037 0.032 0.000 0.690 5 A CB 1.197 20.195 19.000 -0.002 0.000 1.287 5 A HN 1.413 nan 8.150 nan 0.000 0.402 6 Y N -0.423 119.882 120.300 0.008 0.000 2.615 6 Y HA 0.834 5.384 4.550 -0.001 0.000 0.341 6 Y C -0.092 175.813 175.900 0.008 0.000 1.089 6 Y CA -0.614 57.493 58.100 0.011 0.000 1.049 6 Y CB 1.220 39.685 38.460 0.008 0.000 1.296 6 Y HN 0.970 nan 8.280 nan 0.000 0.470 7 S N 1.017 116.816 115.700 0.164 0.000 2.621 7 S HA 0.715 5.184 4.470 -0.001 0.000 0.302 7 S C -1.226 173.461 174.600 0.145 0.000 1.093 7 S CA -0.925 57.312 58.200 0.062 0.000 1.017 7 S CB 2.004 65.229 63.200 0.041 0.000 1.077 7 S HN 0.760 nan 8.310 nan 0.000 0.517 8 Q N 1.096 120.937 119.800 0.068 0.000 2.274 8 Q HA 0.327 4.666 4.340 -0.001 0.000 0.268 8 Q C -1.107 174.908 176.000 0.025 0.000 1.015 8 Q CA -0.385 55.462 55.803 0.073 0.000 0.775 8 Q CB 2.396 31.186 28.738 0.087 0.000 1.256 8 Q HN 0.813 nan 8.270 nan 0.000 0.442 9 Q N 0.865 120.679 119.800 0.022 0.000 2.394 9 Q HA 0.173 4.512 4.340 -0.001 0.000 0.248 9 Q C 0.264 176.262 176.000 -0.004 0.000 0.992 9 Q CA 0.761 56.566 55.803 0.003 0.000 0.888 9 Q CB 0.790 29.532 28.738 0.007 0.000 1.257 9 Q HN 0.838 nan 8.270 nan 0.000 0.462 10 T N -0.043 114.500 114.554 -0.018 0.000 2.993 10 T HA 0.360 4.709 4.350 -0.001 0.000 0.260 10 T C 0.209 174.893 174.700 -0.027 0.000 0.939 10 T CA -0.422 61.665 62.100 -0.022 0.000 0.886 10 T CB 0.486 69.334 68.868 -0.033 0.000 1.209 10 T HN 0.583 nan 8.240 nan 0.000 0.518 11 R N -0.372 120.110 120.500 -0.030 0.000 2.764 11 R HA 0.704 5.044 4.340 -0.001 0.000 0.270 11 R C -0.541 175.744 176.300 -0.025 0.000 1.014 11 R CA -0.884 55.197 56.100 -0.030 0.000 0.904 11 R CB 1.620 31.895 30.300 -0.041 0.000 1.236 11 R HN 0.228 nan 8.270 nan 0.000 0.466 12 G N -0.171 108.616 108.800 -0.021 0.000 3.108 12 G HA2 0.388 4.347 3.960 -0.001 0.000 0.268 12 G HA3 0.388 4.347 3.960 -0.001 0.000 0.268 12 G C 0.586 175.475 174.900 -0.018 0.000 1.361 12 G CA -0.807 44.283 45.100 -0.016 0.000 1.047 12 G HN 0.421 nan 8.290 nan 0.000 0.540 13 L N -0.578 120.637 121.223 -0.013 0.000 2.051 13 L HA -0.109 4.231 4.340 -0.001 0.000 0.214 13 L C 2.692 179.554 176.870 -0.014 0.000 1.076 13 L CA 0.984 55.816 54.840 -0.012 0.000 0.758 13 L CB -0.101 41.954 42.059 -0.006 0.000 0.890 13 L HN 0.330 nan 8.230 nan 0.000 0.433 14 L N -0.529 120.686 121.223 -0.013 0.000 2.023 14 L HA -0.072 4.268 4.340 -0.001 0.000 0.205 14 L C 2.543 179.402 176.870 -0.017 0.000 1.073 14 L CA 2.065 56.897 54.840 -0.013 0.000 0.745 14 L CB -1.661 40.392 42.059 -0.010 0.000 0.900 14 L HN 0.270 nan 8.230 nan 0.000 0.435 15 G N -0.821 107.967 108.800 -0.020 0.000 2.469 15 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.220 15 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.220 15 G C 1.896 176.777 174.900 -0.032 0.000 1.136 15 G CA 1.079 46.164 45.100 -0.025 0.000 0.759 15 G HN 0.531 nan 8.290 nan 0.000 0.562 16 C N 0.120 119.400 119.300 -0.033 0.000 2.429 16 C HA 0.081 4.540 4.460 -0.001 0.000 0.277 16 C C 2.897 177.867 174.990 -0.034 0.000 1.262 16 C CA 0.828 59.822 59.018 -0.041 0.000 1.733 16 C CB -1.007 26.708 27.740 -0.042 0.000 2.010 16 C HN 0.477 nan 8.230 nan 0.000 0.483 17 I N 0.447 121.002 120.570 -0.024 0.000 2.252 17 I HA -0.170 3.999 4.170 -0.001 0.000 0.245 17 I C 2.378 178.483 176.117 -0.019 0.000 1.102 17 I CA 1.687 62.977 61.300 -0.018 0.000 1.385 17 I CB -0.384 37.609 38.000 -0.011 0.000 1.064 17 I HN 0.323 nan 8.210 nan 0.000 0.414 18 I N 0.266 120.824 120.570 -0.021 0.000 2.252 18 I HA -0.248 3.922 4.170 -0.001 0.000 0.245 18 I C 2.424 178.524 176.117 -0.028 0.000 1.102 18 I CA 1.477 62.764 61.300 -0.021 0.000 1.385 18 I CB -0.417 37.571 38.000 -0.019 0.000 1.064 18 I HN 0.242 nan 8.210 nan 0.000 0.414 19 T N 0.056 114.589 114.554 -0.036 0.000 2.867 19 T HA -0.113 4.236 4.350 -0.001 0.000 0.268 19 T C 2.005 176.675 174.700 -0.049 0.000 1.057 19 T CA 1.532 63.605 62.100 -0.046 0.000 1.136 19 T CB -0.159 68.674 68.868 -0.058 0.000 0.874 19 T HN 0.332 nan 8.240 nan 0.000 0.466 20 S N 1.732 117.406 115.700 -0.043 0.000 2.382 20 S HA 0.065 4.534 4.470 -0.001 0.000 0.228 20 S C 1.973 176.558 174.600 -0.025 0.000 1.027 20 S CA 0.812 58.990 58.200 -0.037 0.000 0.991 20 S CB -0.383 62.802 63.200 -0.025 0.000 0.823 20 S HN 0.387 nan 8.310 nan 0.000 0.469 21 L N 1.365 122.575 121.223 -0.021 0.000 2.209 21 L HA -0.017 4.322 4.340 -0.001 0.000 0.207 21 L C 2.822 179.682 176.870 -0.017 0.000 1.094 21 L CA 1.386 56.217 54.840 -0.014 0.000 0.790 21 L CB -0.913 41.139 42.059 -0.011 0.000 0.932 21 L HN 0.465 nan 8.230 nan 0.000 0.447 22 T N -3.914 110.626 114.554 -0.023 0.000 3.009 22 T HA 0.101 4.450 4.350 -0.001 0.000 0.258 22 T C 1.604 176.287 174.700 -0.028 0.000 1.063 22 T CA 0.585 62.671 62.100 -0.023 0.000 1.139 22 T CB 0.037 68.890 68.868 -0.025 0.000 0.890 22 T HN 0.390 nan 8.240 nan 0.000 0.471 23 G N 1.711 110.488 108.800 -0.038 0.000 2.168 23 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.257 23 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.257 23 G C 0.108 174.974 174.900 -0.057 0.000 0.997 23 G CA 0.254 45.324 45.100 -0.050 0.000 0.708 23 G HN 0.795 nan 8.290 nan 0.000 0.520 24 R N 0.489 120.958 120.500 -0.052 0.000 2.337 24 R HA 0.422 4.761 4.340 -0.001 0.000 0.319 24 R C -1.739 174.527 176.300 -0.056 0.000 0.954 24 R CA -0.696 55.374 56.100 -0.050 0.000 0.840 24 R CB 0.853 31.131 30.300 -0.037 0.000 1.164 24 R HN 0.101 nan 8.270 nan 0.000 0.472 25 D N 3.625 123.985 120.400 -0.067 0.000 2.441 25 D HA 0.155 4.794 4.640 -0.001 0.000 0.231 25 D C 0.099 176.364 176.300 -0.057 0.000 1.073 25 D CA -0.274 53.685 54.000 -0.069 0.000 0.850 25 D CB 1.543 42.287 40.800 -0.092 0.000 1.062 25 D HN 0.433 nan 8.370 nan 0.000 0.524 26 K N 2.054 122.426 120.400 -0.046 0.000 2.426 26 K HA 0.120 4.439 4.320 -0.001 0.000 0.193 26 K C 0.325 176.903 176.600 -0.037 0.000 1.028 26 K CA -0.099 56.165 56.287 -0.038 0.000 1.047 26 K CB 0.151 32.633 32.500 -0.030 0.000 0.821 26 K HN 0.472 nan 8.250 nan 0.000 0.513 27 N N 2.146 120.820 118.700 -0.043 0.000 2.395 27 N HA -0.097 4.642 4.740 -0.001 0.000 0.246 27 N C -0.111 175.376 175.510 -0.038 0.000 1.246 27 N CA 0.008 53.035 53.050 -0.039 0.000 0.879 27 N CB 0.439 38.899 38.487 -0.044 0.000 1.098 27 N HN 0.137 nan 8.380 nan 0.000 0.444 28 Q N 2.102 121.884 119.800 -0.030 0.000 2.337 28 Q HA 0.069 4.408 4.340 -0.001 0.000 0.270 28 Q C -1.068 174.912 176.000 -0.033 0.000 1.002 28 Q CA -0.035 55.751 55.803 -0.027 0.000 0.888 28 Q CB 0.726 29.453 28.738 -0.018 0.000 1.222 28 Q HN 0.267 nan 8.270 nan 0.000 0.400 29 V N 4.309 124.202 119.914 -0.036 0.000 2.481 29 V HA 0.342 4.462 4.120 -0.001 0.000 0.286 29 V C -0.171 175.904 176.094 -0.032 0.000 1.042 29 V CA -0.382 61.893 62.300 -0.041 0.000 0.928 29 V CB 1.609 33.403 31.823 -0.049 0.000 0.986 29 V HN 0.895 nan 8.190 nan 0.000 0.462 30 D N 1.300 121.679 120.400 -0.034 0.000 2.583 30 D HA 0.712 5.351 4.640 -0.001 0.000 0.248 30 D C -0.205 176.069 176.300 -0.044 0.000 1.209 30 D CA 0.912 54.893 54.000 -0.031 0.000 0.848 30 D CB 2.265 43.052 40.800 -0.021 0.000 1.431 30 D HN 1.017 nan 8.370 nan 0.000 0.436 31 G N 1.040 109.812 108.800 -0.048 0.000 2.662 31 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.686 31 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.686 31 G C 0.173 175.048 174.900 -0.043 0.000 1.271 31 G CA 0.010 45.069 45.100 -0.068 0.000 0.816 31 G HN 0.430 nan 8.290 nan 0.000 0.608 32 E N -1.400 118.774 120.200 -0.043 0.000 2.230 32 E HA 0.298 4.648 4.350 -0.001 0.000 0.192 32 E C 1.071 177.675 176.600 0.007 0.000 0.987 32 E CA 1.162 57.555 56.400 -0.012 0.000 0.841 32 E CB 0.479 30.171 29.700 -0.012 0.000 0.783 32 E HN 0.555 nan 8.360 nan 0.000 0.481 33 V N 1.950 121.856 119.914 -0.013 0.000 2.531 33 V HA 0.248 4.367 4.120 -0.001 0.000 0.301 33 V C -0.742 175.341 176.094 -0.019 0.000 1.034 33 V CA -0.981 61.322 62.300 0.004 0.000 0.865 33 V CB 1.778 33.601 31.823 -0.001 0.000 0.995 33 V HN -0.015 nan 8.190 nan 0.000 0.424 34 Q N 3.044 122.840 119.800 -0.007 0.000 2.241 34 Q HA 0.528 4.867 4.340 -0.001 0.000 0.254 34 Q C -0.530 175.433 176.000 -0.062 0.000 0.917 34 Q CA -0.521 55.256 55.803 -0.043 0.000 0.919 34 Q CB 2.285 30.992 28.738 -0.052 0.000 1.237 34 Q HN 0.526 nan 8.270 nan 0.000 0.434 35 V N 4.493 124.351 119.914 -0.093 0.000 2.432 35 V HA 0.341 4.461 4.120 -0.001 0.000 0.271 35 V C 0.243 176.219 176.094 -0.197 0.000 1.046 35 V CA -0.298 61.927 62.300 -0.125 0.000 0.945 35 V CB 0.503 32.264 31.823 -0.103 0.000 0.992 35 V HN 0.528 nan 8.190 nan 0.000 0.471 36 L N 4.085 125.114 121.223 -0.323 0.000 2.333 36 L HA 0.799 5.139 4.340 -0.001 0.000 0.269 36 L C -0.078 176.453 176.870 -0.565 0.000 1.010 36 L CA -0.306 54.238 54.840 -0.493 0.000 0.818 36 L CB 2.162 43.752 42.059 -0.781 0.000 1.306 36 L HN 0.666 nan 8.230 nan 0.000 0.430 37 S N 0.295 115.750 115.700 -0.408 0.000 2.540 37 S HA 0.780 5.249 4.470 -0.001 0.000 0.275 37 S C -0.570 173.951 174.600 -0.132 0.000 1.123 37 S CA -0.298 57.745 58.200 -0.261 0.000 0.907 37 S CB 1.947 65.062 63.200 -0.141 0.000 1.081 37 S HN 0.789 nan 8.310 nan 0.000 0.476 38 T N 0.679 115.237 114.554 0.006 0.000 2.804 38 T HA 0.770 5.120 4.350 -0.001 0.000 0.272 38 T C 1.626 176.354 174.700 0.047 0.000 0.986 38 T CA -0.153 61.984 62.100 0.061 0.000 0.999 38 T CB 0.546 69.509 68.868 0.158 0.000 1.307 38 T HN 1.021 nan 8.240 nan 0.000 0.586 39 A N 0.756 123.602 122.820 0.044 0.000 1.903 39 A HA -0.068 4.252 4.320 -0.001 0.000 0.219 39 A C 2.389 179.998 177.584 0.042 0.000 1.191 39 A CA 2.959 55.015 52.037 0.033 0.000 0.638 39 A CB -1.770 17.248 19.000 0.029 0.000 0.823 39 A HN 1.218 nan 8.150 nan 0.000 0.451 40 T N -3.493 111.096 114.554 0.059 0.000 3.001 40 T HA 0.310 4.660 4.350 -0.001 0.000 0.251 40 T C 0.541 175.294 174.700 0.089 0.000 1.040 40 T CA 0.344 62.480 62.100 0.061 0.000 0.985 40 T CB -0.052 68.847 68.868 0.051 0.000 1.011 40 T HN 0.712 nan 8.240 nan 0.000 0.509 41 Q N -0.095 119.786 119.800 0.135 0.000 2.553 41 Q HA 0.775 5.115 4.340 -0.001 0.000 0.293 41 Q C -1.628 174.505 176.000 0.221 0.000 1.038 41 Q CA -1.128 54.794 55.803 0.198 0.000 0.777 41 Q CB 1.898 30.784 28.738 0.246 0.000 1.487 41 Q HN -0.003 nan 8.270 nan 0.000 0.426 42 S N 0.586 116.436 115.700 0.251 0.000 2.614 42 S HA 0.841 5.311 4.470 -0.001 0.000 0.288 42 S C -1.454 173.285 174.600 0.232 0.000 1.137 42 S CA -0.554 57.701 58.200 0.092 0.000 0.992 42 S CB 0.567 63.789 63.200 0.038 0.000 1.026 42 S HN 0.551 nan 8.310 nan 0.000 0.486 43 F N 0.770 120.731 119.950 0.017 0.000 3.090 43 F HA 0.762 5.288 4.527 -0.001 0.000 0.324 43 F C -2.018 173.801 175.800 0.032 0.000 1.189 43 F CA -1.387 56.629 58.000 0.026 0.000 0.907 43 F CB 0.687 39.697 39.000 0.015 0.000 1.445 43 F HN 0.348 nan 8.300 nan 0.000 0.500 44 L N 1.065 122.423 121.223 0.225 0.000 2.333 44 L HA 0.929 5.268 4.340 -0.001 0.000 0.263 44 L C -0.843 176.164 176.870 0.228 0.000 1.014 44 L CA -1.348 53.561 54.840 0.116 0.000 0.820 44 L CB 2.082 44.211 42.059 0.117 0.000 1.352 44 L HN 1.004 nan 8.230 nan 0.000 0.421 45 A N 0.327 123.248 122.820 0.169 0.000 2.371 45 A HA 0.765 5.084 4.320 -0.001 0.000 0.311 45 A C -0.702 176.987 177.584 0.176 0.000 1.068 45 A CA -0.424 51.754 52.037 0.235 0.000 0.744 45 A CB 1.536 20.707 19.000 0.285 0.000 1.239 45 A HN 0.580 nan 8.150 nan 0.000 0.435 46 T N 1.739 116.423 114.554 0.216 0.000 2.767 46 T HA 0.353 4.702 4.350 -0.001 0.000 0.284 46 T C -0.189 174.647 174.700 0.228 0.000 0.973 46 T CA -0.097 62.115 62.100 0.187 0.000 0.996 46 T CB 0.221 69.200 68.868 0.185 0.000 0.927 46 T HN 0.662 nan 8.240 nan 0.000 0.456 47 C N 4.581 123.970 119.300 0.149 0.000 2.464 47 C HA 0.552 5.012 4.460 -0.001 0.000 0.370 47 C C 0.416 175.502 174.990 0.160 0.000 1.267 47 C CA -0.861 58.234 59.018 0.129 0.000 1.781 47 C CB -1.532 26.243 27.740 0.059 0.000 2.431 47 C HN 0.639 nan 8.230 nan 0.000 0.556 48 V N 4.680 124.744 119.914 0.251 0.000 2.577 48 V HA 0.435 4.555 4.120 -0.001 0.000 0.303 48 V C -0.209 176.022 176.094 0.229 0.000 1.042 48 V CA -0.674 61.772 62.300 0.243 0.000 0.872 48 V CB 1.666 33.658 31.823 0.281 0.000 0.998 48 V HN 0.876 nan 8.190 nan 0.000 0.423 49 N N 3.461 122.234 118.700 0.121 0.000 2.705 49 N HA -0.208 4.532 4.740 -0.001 0.000 0.255 49 N C 1.257 176.806 175.510 0.064 0.000 1.008 49 N CA 1.499 54.603 53.050 0.090 0.000 0.742 49 N CB -0.926 37.633 38.487 0.120 0.000 0.906 49 N HN 1.658 nan 8.380 nan 0.000 0.541 50 G N -2.498 106.323 108.800 0.035 0.000 2.212 50 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.267 50 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.267 50 G C 0.087 174.960 174.900 -0.046 0.000 1.002 50 G CA 0.677 45.778 45.100 0.001 0.000 0.729 50 G HN 0.534 nan 8.290 nan 0.000 0.517 51 V N -0.015 119.843 119.914 -0.093 0.000 2.555 51 V HA 0.459 4.579 4.120 -0.001 0.000 0.302 51 V C 0.630 176.497 176.094 -0.377 0.000 1.038 51 V CA -0.832 61.258 62.300 -0.349 0.000 0.887 51 V CB 1.976 33.361 31.823 -0.729 0.000 0.991 51 V HN 0.305 nan 8.190 nan 0.000 0.434 52 C N 4.851 123.998 119.300 -0.255 0.000 2.349 52 C HA 0.382 4.841 4.460 -0.001 0.000 0.348 52 C C -0.142 174.778 174.990 -0.116 0.000 1.223 52 C CA -0.905 58.087 59.018 -0.043 0.000 1.746 52 C CB -1.232 26.618 27.740 0.183 0.000 2.360 52 C HN 0.826 nan 8.230 nan 0.000 0.533 53 W N 2.378 123.742 121.300 0.105 0.000 2.512 53 W HA 0.621 5.280 4.660 -0.001 0.000 0.335 53 W C 0.641 177.212 176.519 0.086 0.000 1.088 53 W CA -0.114 57.251 57.345 0.033 0.000 1.236 53 W CB 1.232 30.685 29.460 -0.013 0.000 1.307 53 W HN 0.559 nan 8.180 nan 0.000 0.567 54 T N 0.031 114.753 114.554 0.280 0.000 2.671 54 T HA 0.475 4.824 4.350 -0.001 0.000 0.300 54 T C -1.168 173.569 174.700 0.063 0.000 1.238 54 T CA -0.725 61.505 62.100 0.217 0.000 1.020 54 T CB 0.407 69.500 68.868 0.375 0.000 1.503 54 T HN 0.362 nan 8.240 nan 0.000 0.497 55 V N 2.095 121.953 119.914 -0.093 0.000 2.583 55 V HA 0.439 4.558 4.120 -0.001 0.000 0.287 55 V C 1.037 176.941 176.094 -0.316 0.000 1.051 55 V CA -0.386 61.746 62.300 -0.279 0.000 1.010 55 V CB 0.513 31.916 31.823 -0.702 0.000 0.988 55 V HN 0.915 nan 8.190 nan 0.000 0.478 56 Y N 4.132 124.276 120.300 -0.261 0.000 2.242 56 Y HA -0.185 4.364 4.550 -0.001 0.000 0.291 56 Y C 2.545 178.313 175.900 -0.219 0.000 1.137 56 Y CA 2.319 60.302 58.100 -0.195 0.000 1.181 56 Y CB -0.253 38.157 38.460 -0.084 0.000 0.989 56 Y HN 0.918 nan 8.280 nan 0.000 0.527 57 H N -2.493 116.523 119.070 -0.090 0.000 2.545 57 H HA 0.045 4.600 4.556 -0.001 0.000 0.282 57 H C 1.901 177.029 175.328 -0.332 0.000 1.020 57 H CA 1.038 56.981 56.048 -0.176 0.000 1.243 57 H CB -0.403 29.311 29.762 -0.082 0.000 1.377 57 H HN 0.460 nan 8.280 nan 0.000 0.581 58 G N 0.545 108.878 108.800 -0.778 0.000 2.599 58 G HA2 0.121 4.080 3.960 -0.001 0.000 0.210 58 G HA3 0.121 4.080 3.960 -0.001 0.000 0.210 58 G C 1.829 176.201 174.900 -0.880 0.000 1.177 58 G CA 0.518 44.977 45.100 -1.068 0.000 0.835 58 G HN 0.512 nan 8.290 nan 0.000 0.575 59 A N 0.148 122.549 122.820 -0.698 0.000 2.119 59 A HA 0.454 4.774 4.320 -0.001 0.000 0.216 59 A C 2.116 179.594 177.584 -0.177 0.000 1.152 59 A CA 1.513 53.490 52.037 -0.100 0.000 0.708 59 A CB -0.862 18.247 19.000 0.181 0.000 0.805 59 A HN 1.568 nan 8.150 nan 0.000 0.460 60 G N 0.120 108.611 108.800 -0.515 0.000 2.672 60 G HA2 -0.407 3.552 3.960 -0.001 0.000 0.324 60 G HA3 -0.407 3.552 3.960 -0.001 0.000 0.324 60 G C 1.108 175.761 174.900 -0.412 0.000 1.286 60 G CA 1.947 46.574 45.100 -0.788 0.000 1.004 60 G HN 1.648 nan 8.290 nan 0.000 0.548 61 S N 0.216 115.837 115.700 -0.131 0.000 2.575 61 S HA 0.414 4.883 4.470 -0.001 0.000 0.237 61 S C 0.643 175.301 174.600 0.096 0.000 0.975 61 S CA 0.544 58.771 58.200 0.045 0.000 0.960 61 S CB 0.251 63.505 63.200 0.090 0.000 0.822 61 S HN 0.716 nan 8.310 nan 0.000 0.472 62 K N 2.817 123.294 120.400 0.127 0.000 2.319 62 K HA 0.213 4.532 4.320 -0.001 0.000 0.265 62 K C 0.662 177.481 176.600 0.365 0.000 1.000 62 K CA 0.198 56.604 56.287 0.198 0.000 0.943 62 K CB 0.356 32.970 32.500 0.190 0.000 0.950 62 K HN 0.491 nan 8.250 nan 0.000 0.485 63 T N -0.502 114.202 114.554 0.249 0.000 2.813 63 T HA 0.234 4.584 4.350 -0.001 0.000 0.297 63 T C -0.120 174.573 174.700 -0.011 0.000 1.036 63 T CA -0.891 61.344 62.100 0.226 0.000 1.044 63 T CB 0.582 69.498 68.868 0.081 0.000 0.993 63 T HN 0.324 nan 8.240 nan 0.000 0.535 64 L N 1.763 122.726 121.223 -0.433 0.000 2.296 64 L HA 0.666 5.006 4.340 -0.001 0.000 0.286 64 L C 0.295 176.929 176.870 -0.392 0.000 1.023 64 L CA -0.622 53.766 54.840 -0.754 0.000 0.812 64 L CB 0.569 41.684 42.059 -1.573 0.000 1.223 64 L HN 1.001 nan 8.230 nan 0.000 0.421 65 A N 3.814 126.463 122.820 -0.284 0.000 2.524 65 A HA 0.548 4.868 4.320 -0.001 0.000 0.250 65 A C 0.454 177.928 177.584 -0.184 0.000 1.078 65 A CA 0.652 52.579 52.037 -0.183 0.000 0.761 65 A CB -0.649 18.266 19.000 -0.141 0.000 1.012 65 A HN 0.973 nan 8.150 nan 0.000 0.500 66 G N 1.427 110.147 108.800 -0.133 0.000 2.733 66 G HA2 0.656 4.616 3.960 -0.001 0.000 0.288 66 G HA3 0.656 4.616 3.960 -0.001 0.000 0.288 66 G C -1.954 172.901 174.900 -0.076 0.000 1.373 66 G CA -0.790 44.243 45.100 -0.112 0.000 0.895 66 G HN 0.350 nan 8.290 nan 0.000 0.479 67 P HA -0.012 nan 4.420 nan 0.000 0.222 67 P C 0.629 177.907 177.300 -0.038 0.000 1.147 67 P CA 1.011 64.083 63.100 -0.047 0.000 0.790 67 P CB 0.379 32.054 31.700 -0.041 0.000 0.780 68 K N -0.043 120.334 120.400 -0.037 0.000 2.576 68 K HA 0.425 4.744 4.320 -0.001 0.000 0.209 68 K C 0.779 177.362 176.600 -0.028 0.000 1.049 68 K CA 0.067 56.337 56.287 -0.028 0.000 1.140 68 K CB 0.410 32.897 32.500 -0.021 0.000 0.871 68 K HN 0.135 nan 8.250 nan 0.000 0.479 69 G N 2.221 110.999 108.800 -0.037 0.000 2.660 69 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.247 69 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.247 69 G C -2.975 171.897 174.900 -0.046 0.000 1.328 69 G CA -1.273 43.806 45.100 -0.036 0.000 0.884 69 G HN -0.014 nan 8.290 nan 0.000 0.531 70 P HA 0.462 nan 4.420 nan 0.000 0.271 70 P C -0.115 177.168 177.300 -0.028 0.000 1.216 70 P CA 0.077 63.150 63.100 -0.045 0.000 0.771 70 P CB 0.464 32.152 31.700 -0.021 0.000 0.864 71 I N 2.210 122.748 120.570 -0.055 0.000 2.321 71 I HA 0.175 4.345 4.170 -0.001 0.000 0.291 71 I C 0.798 177.007 176.117 0.153 0.000 0.998 71 I CA -0.346 60.959 61.300 0.009 0.000 1.227 71 I CB 0.932 38.902 38.000 -0.050 0.000 1.368 71 I HN 0.154 nan 8.210 nan 0.000 0.466 72 T N 5.794 120.445 114.554 0.162 0.000 2.919 72 T HA 0.088 4.437 4.350 -0.001 0.000 0.302 72 T C 0.178 175.037 174.700 0.265 0.000 1.031 72 T CA -0.386 61.832 62.100 0.197 0.000 1.127 72 T CB 0.378 69.307 68.868 0.102 0.000 0.952 72 T HN 0.501 nan 8.240 nan 0.000 0.540 73 Q N 2.089 122.004 119.800 0.192 0.000 2.330 73 Q HA 0.086 4.426 4.340 -0.001 0.000 0.279 73 Q C 1.410 177.394 176.000 -0.026 0.000 1.024 73 Q CA -0.025 55.742 55.803 -0.060 0.000 0.900 73 Q CB 0.526 29.142 28.738 -0.203 0.000 1.221 73 Q HN 0.757 nan 8.270 nan 0.000 0.396 74 M N 1.265 120.831 119.600 -0.055 0.000 2.476 74 M HA 0.147 4.626 4.480 -0.001 0.000 0.262 74 M C -0.464 175.867 176.300 0.051 0.000 1.111 74 M CA 0.945 56.241 55.300 -0.007 0.000 1.127 74 M CB 0.579 33.162 32.600 -0.029 0.000 1.376 74 M HN 0.493 nan 8.290 nan 0.000 0.465 75 Y N 0.686 120.902 120.300 -0.141 0.000 2.401 75 Y HA 0.521 5.071 4.550 -0.001 0.000 0.330 75 Y C -1.700 174.162 175.900 -0.063 0.000 1.071 75 Y CA -0.767 57.303 58.100 -0.049 0.000 1.049 75 Y CB 1.985 40.479 38.460 0.058 0.000 1.239 75 Y HN 0.058 nan 8.280 nan 0.000 0.437 76 T N 5.519 119.922 114.554 -0.253 0.000 2.965 76 T HA 0.285 4.634 4.350 -0.001 0.000 0.306 76 T C -1.286 173.235 174.700 -0.298 0.000 0.991 76 T CA -0.823 61.194 62.100 -0.139 0.000 1.001 76 T CB 0.605 69.421 68.868 -0.086 0.000 0.984 76 T HN 0.652 nan 8.240 nan 0.000 0.446 77 N N 2.857 121.453 118.700 -0.173 0.000 2.617 77 N HA 0.334 5.073 4.740 -0.001 0.000 0.263 77 N C 0.982 176.338 175.510 -0.256 0.000 1.074 77 N CA -0.406 52.522 53.050 -0.204 0.000 0.841 77 N CB 0.928 39.391 38.487 -0.041 0.000 1.221 77 N HN 0.221 nan 8.380 nan 0.000 0.529 78 V N 2.170 121.812 119.914 -0.454 0.000 2.392 78 V HA -0.215 3.905 4.120 -0.001 0.000 0.249 78 V C 1.370 177.283 176.094 -0.302 0.000 1.059 78 V CA 1.642 63.544 62.300 -0.664 0.000 1.051 78 V CB -0.259 31.175 31.823 -0.649 0.000 0.658 78 V HN 0.705 nan 8.190 nan 0.000 0.455 79 D N 0.114 120.401 120.400 -0.189 0.000 2.162 79 D HA -0.142 4.497 4.640 -0.001 0.000 0.203 79 D C 2.250 178.508 176.300 -0.069 0.000 0.967 79 D CA 1.212 55.147 54.000 -0.109 0.000 0.840 79 D CB -0.255 40.493 40.800 -0.087 0.000 0.972 79 D HN 0.717 nan 8.370 nan 0.000 0.482 80 Q N 0.750 120.519 119.800 -0.052 0.000 2.444 80 Q HA -0.040 4.299 4.340 -0.001 0.000 0.206 80 Q C -0.301 175.701 176.000 0.002 0.000 0.948 80 Q CA 0.436 56.228 55.803 -0.019 0.000 0.946 80 Q CB 0.065 28.806 28.738 0.006 0.000 1.027 80 Q HN -0.148 nan 8.270 nan 0.000 0.513 81 D N -0.064 120.335 120.400 -0.001 0.000 2.716 81 D HA -0.175 4.464 4.640 -0.001 0.000 0.239 81 D C -1.654 174.698 176.300 0.086 0.000 1.125 81 D CA 0.575 54.618 54.000 0.071 0.000 0.681 81 D CB -1.071 39.803 40.800 0.122 0.000 1.070 81 D HN 0.425 nan 8.370 nan 0.000 0.432 82 L N 0.257 121.544 121.223 0.107 0.000 2.436 82 L HA 0.733 5.072 4.340 -0.001 0.000 0.268 82 L C -0.925 176.105 176.870 0.267 0.000 0.974 82 L CA -0.808 54.131 54.840 0.166 0.000 0.826 82 L CB 2.078 44.220 42.059 0.138 0.000 1.291 82 L HN 0.060 nan 8.230 nan 0.000 0.406 83 V N 1.116 121.150 119.914 0.200 0.000 3.040 83 V HA 1.095 5.215 4.120 -0.001 0.000 0.312 83 V C -0.359 175.710 176.094 -0.042 0.000 1.115 83 V CA -0.017 62.325 62.300 0.071 0.000 0.998 83 V CB 1.683 33.371 31.823 -0.225 0.000 1.042 83 V HN 1.012 nan 8.190 nan 0.000 0.433 84 G N 2.088 110.699 108.800 -0.316 0.000 2.719 84 G HA2 0.604 4.564 3.960 -0.001 0.000 0.298 84 G HA3 0.604 4.564 3.960 -0.001 0.000 0.298 84 G C -1.437 173.093 174.900 -0.616 0.000 1.433 84 G CA -0.555 44.114 45.100 -0.718 0.000 1.034 84 G HN 0.730 nan 8.290 nan 0.000 0.517 85 W N 1.353 122.489 121.300 -0.273 0.000 2.551 85 W HA 0.380 5.040 4.660 -0.001 0.000 0.330 85 W C -2.281 174.099 176.519 -0.231 0.000 1.063 85 W CA -2.480 54.756 57.345 -0.182 0.000 1.222 85 W CB 1.797 31.195 29.460 -0.103 0.000 1.349 85 W HN 0.285 nan 8.180 nan 0.000 0.536 86 P HA -0.054 nan 4.420 nan 0.000 0.257 86 P C -0.050 177.254 177.300 0.007 0.000 1.162 86 P CA 0.700 63.796 63.100 -0.005 0.000 0.762 86 P CB 0.118 31.828 31.700 0.016 0.000 0.753 87 A N 6.394 129.198 122.820 -0.027 0.000 2.488 87 A HA 0.356 4.675 4.320 -0.001 0.000 0.249 87 A C -1.811 175.758 177.584 -0.024 0.000 1.083 87 A CA -1.058 50.967 52.037 -0.019 0.000 0.768 87 A CB -1.115 17.872 19.000 -0.022 0.000 1.017 87 A HN 0.406 nan 8.150 nan 0.000 0.496 88 P HA 0.132 nan 4.420 nan 0.000 0.266 88 P C -2.478 174.803 177.300 -0.032 0.000 1.186 88 P CA -0.611 62.462 63.100 -0.044 0.000 0.767 88 P CB -0.229 31.431 31.700 -0.066 0.000 0.820 89 P HA 0.134 nan 4.420 nan 0.000 0.276 89 P C 0.731 178.018 177.300 -0.022 0.000 1.230 89 P CA 0.497 63.585 63.100 -0.020 0.000 0.776 89 P CB 0.814 32.504 31.700 -0.017 0.000 0.888 90 G N 2.063 110.852 108.800 -0.018 0.000 2.436 90 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.204 90 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.204 90 G C 0.337 175.225 174.900 -0.019 0.000 1.026 90 G CA 0.025 45.114 45.100 -0.018 0.000 0.658 90 G HN 0.824 nan 8.290 nan 0.000 0.499 91 A N 1.240 124.047 122.820 -0.021 0.000 2.540 91 A HA 0.551 4.870 4.320 -0.001 0.000 0.239 91 A C 0.696 178.273 177.584 -0.010 0.000 1.061 91 A CA 0.624 52.651 52.037 -0.018 0.000 0.758 91 A CB 0.014 19.005 19.000 -0.014 0.000 0.991 91 A HN 0.583 nan 8.150 nan 0.000 0.502 92 R N 2.206 122.700 120.500 -0.010 0.000 2.202 92 R HA 0.344 4.683 4.340 -0.001 0.000 0.334 92 R C -0.119 176.184 176.300 0.004 0.000 1.036 92 R CA -0.074 56.023 56.100 -0.006 0.000 0.878 92 R CB 1.190 31.483 30.300 -0.012 0.000 1.067 92 R HN 0.625 nan 8.270 nan 0.000 0.457 93 S N 3.831 119.535 115.700 0.007 0.000 2.513 93 S HA 0.356 4.826 4.470 -0.001 0.000 0.276 93 S C 0.254 174.859 174.600 0.008 0.000 1.254 93 S CA -0.564 57.647 58.200 0.018 0.000 1.053 93 S CB 0.526 63.737 63.200 0.018 0.000 0.958 93 S HN 0.423 nan 8.310 nan 0.000 0.491 94 M N 2.476 122.087 119.600 0.018 0.000 2.363 94 M HA 0.373 4.853 4.480 -0.001 0.000 0.280 94 M C 0.359 176.628 176.300 -0.051 0.000 1.182 94 M CA -0.509 54.784 55.300 -0.012 0.000 0.974 94 M CB 1.331 33.940 32.600 0.014 0.000 1.452 94 M HN 0.638 nan 8.290 nan 0.000 0.507 95 T N 0.539 115.002 114.554 -0.151 0.000 2.861 95 T HA 0.560 4.909 4.350 -0.001 0.000 0.287 95 T C -2.746 171.834 174.700 -0.199 0.000 1.003 95 T CA -2.003 59.971 62.100 -0.211 0.000 0.977 95 T CB 1.565 70.224 68.868 -0.347 0.000 0.996 95 T HN 0.213 nan 8.240 nan 0.000 0.448 96 P HA 0.160 nan 4.420 nan 0.000 0.267 96 P C 0.733 178.047 177.300 0.025 0.000 1.200 96 P CA -0.468 62.613 63.100 -0.032 0.000 0.772 96 P CB 0.390 32.073 31.700 -0.029 0.000 0.855 97 C N 1.908 121.260 119.300 0.087 0.000 2.675 97 C HA -0.112 4.347 4.460 -0.001 0.000 0.285 97 C C 1.813 176.879 174.990 0.127 0.000 1.282 97 C CA 2.149 61.268 59.018 0.169 0.000 1.708 97 C CB -1.487 26.323 27.740 0.116 0.000 2.134 97 C HN 0.760 nan 8.230 nan 0.000 0.494 98 T N -0.296 114.301 114.554 0.072 0.000 12.788 98 T HA -0.409 3.940 4.350 -0.001 0.000 0.415 98 T C 1.280 176.007 174.700 0.045 0.000 1.469 98 T CA 2.321 64.454 62.100 0.054 0.000 2.411 98 T CB -2.453 66.450 68.868 0.057 0.000 2.796 98 T HN 1.153 nan 8.240 nan 0.000 0.707 99 C N 3.261 122.588 119.300 0.045 0.000 2.400 99 C HA 0.391 4.850 4.460 -0.001 0.000 0.291 99 C C 2.332 177.334 174.990 0.020 0.000 1.372 99 C CA 0.501 59.533 59.018 0.024 0.000 1.800 99 C CB -1.830 25.912 27.740 0.004 0.000 1.869 99 C HN 2.170 nan 8.230 nan 0.000 0.533 100 G N 0.523 109.338 108.800 0.025 0.000 2.149 100 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.235 100 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.235 100 G C 0.161 175.072 174.900 0.018 0.000 1.018 100 G CA 0.551 45.665 45.100 0.024 0.000 0.728 100 G HN 1.034 nan 8.290 nan 0.000 0.508 101 S N -0.856 114.852 115.700 0.014 0.000 2.572 101 S HA 0.552 5.021 4.470 -0.001 0.000 0.279 101 S C 1.391 175.992 174.600 0.001 0.000 1.341 101 S CA 0.751 58.956 58.200 0.007 0.000 1.043 101 S CB 0.918 64.124 63.200 0.010 0.000 0.887 101 S HN 0.582 nan 8.310 nan 0.000 0.516 102 S N 1.763 117.458 115.700 -0.008 0.000 2.701 102 S HA 0.200 4.670 4.470 -0.001 0.000 0.242 102 S C -1.037 173.527 174.600 -0.061 0.000 1.025 102 S CA -0.450 57.737 58.200 -0.022 0.000 1.016 102 S CB 0.152 63.349 63.200 -0.005 0.000 0.977 102 S HN 0.724 nan 8.310 nan 0.000 0.546 103 D N 2.248 122.611 120.400 -0.063 0.000 2.411 103 D HA 0.418 5.057 4.640 -0.001 0.000 0.225 103 D C -0.469 175.693 176.300 -0.229 0.000 1.156 103 D CA 0.105 54.022 54.000 -0.137 0.000 0.874 103 D CB 0.605 41.384 40.800 -0.034 0.000 1.034 103 D HN 0.208 nan 8.370 nan 0.000 0.502 104 L N 1.934 122.913 121.223 -0.407 0.000 2.319 104 L HA 0.560 4.900 4.340 -0.001 0.000 0.267 104 L C -0.904 175.517 176.870 -0.748 0.000 1.011 104 L CA -1.208 53.395 54.840 -0.395 0.000 0.818 104 L CB 1.262 43.154 42.059 -0.277 0.000 1.316 104 L HN 0.287 nan 8.230 nan 0.000 0.432 105 Y N 1.670 121.918 120.300 -0.087 0.000 2.329 105 Y HA 0.409 4.958 4.550 -0.001 0.000 0.328 105 Y C -0.438 175.410 175.900 -0.085 0.000 0.992 105 Y CA -0.702 57.356 58.100 -0.069 0.000 1.151 105 Y CB 1.900 40.334 38.460 -0.043 0.000 1.150 105 Y HN 0.271 nan 8.280 nan 0.000 0.450 106 L N 4.804 126.029 121.223 0.003 0.000 2.290 106 L HA 0.582 4.922 4.340 -0.001 0.000 0.284 106 L C -0.871 175.998 176.870 -0.002 0.000 1.078 106 L CA -0.443 54.366 54.840 -0.052 0.000 0.815 106 L CB 0.710 42.673 42.059 -0.160 0.000 1.162 106 L HN 0.421 nan 8.230 nan 0.000 0.435 107 V N 4.780 124.694 119.914 -0.001 0.000 2.406 107 V HA 0.426 4.545 4.120 -0.001 0.000 0.272 107 V C 0.725 176.803 176.094 -0.028 0.000 1.043 107 V CA -0.171 62.131 62.300 0.003 0.000 0.915 107 V CB 0.931 32.760 31.823 0.009 0.000 0.988 107 V HN 0.958 nan 8.190 nan 0.000 0.466 108 T N 2.138 116.661 114.554 -0.052 0.000 2.881 108 T HA 0.330 4.679 4.350 -0.001 0.000 0.278 108 T C 1.153 175.757 174.700 -0.161 0.000 0.982 108 T CA -0.563 61.461 62.100 -0.127 0.000 0.989 108 T CB 1.186 69.918 68.868 -0.227 0.000 1.058 108 T HN 0.521 nan 8.240 nan 0.000 0.529 109 R N -0.385 119.951 120.500 -0.272 0.000 2.139 109 R HA -0.149 4.190 4.340 -0.001 0.000 0.243 109 R C 1.380 177.473 176.300 -0.345 0.000 1.145 109 R CA 1.516 57.418 56.100 -0.329 0.000 0.976 109 R CB -0.414 29.611 30.300 -0.458 0.000 0.866 109 R HN 0.707 nan 8.270 nan 0.000 0.449 110 H N -0.722 118.292 119.070 -0.092 0.000 2.536 110 H HA 0.200 4.755 4.556 -0.001 0.000 0.276 110 H C 0.830 176.144 175.328 -0.024 0.000 1.019 110 H CA 0.632 56.643 56.048 -0.062 0.000 1.159 110 H CB 0.365 30.069 29.762 -0.096 0.000 1.373 110 H HN 0.315 nan 8.280 nan 0.000 0.584 111 A N 0.952 123.787 122.820 0.026 0.000 2.826 111 A HA -0.211 4.109 4.320 -0.001 0.000 0.274 111 A C -0.195 177.433 177.584 0.073 0.000 1.443 111 A CA 0.845 52.906 52.037 0.039 0.000 0.833 111 A CB -1.734 17.302 19.000 0.059 0.000 1.023 111 A HN 0.371 nan 8.150 nan 0.000 0.600 112 D N -0.719 119.732 120.400 0.087 0.000 2.283 112 D HA 0.493 5.133 4.640 -0.001 0.000 0.248 112 D C 0.079 176.439 176.300 0.100 0.000 1.072 112 D CA 0.059 54.135 54.000 0.126 0.000 0.929 112 D CB 1.557 42.496 40.800 0.233 0.000 1.182 112 D HN 0.237 nan 8.370 nan 0.000 0.433 113 V N 3.386 123.365 119.914 0.108 0.000 2.326 113 V HA 0.326 4.446 4.120 -0.001 0.000 0.281 113 V C 0.274 176.461 176.094 0.155 0.000 1.015 113 V CA -0.728 61.637 62.300 0.109 0.000 0.823 113 V CB 0.871 32.736 31.823 0.070 0.000 1.009 113 V HN 0.355 nan 8.190 nan 0.000 0.436 114 I N 3.029 123.684 120.570 0.141 0.000 2.530 114 I HA 0.737 4.906 4.170 -0.001 0.000 0.297 114 I C -2.797 173.345 176.117 0.042 0.000 1.011 114 I CA -2.878 58.488 61.300 0.109 0.000 1.107 114 I CB 2.629 40.680 38.000 0.084 0.000 1.285 114 I HN 0.298 nan 8.210 nan 0.000 0.436 115 P HA 0.282 nan 4.420 nan 0.000 0.276 115 P C -0.741 176.427 177.300 -0.221 0.000 1.235 115 P CA -0.150 62.824 63.100 -0.211 0.000 0.772 115 P CB 1.384 33.019 31.700 -0.108 0.000 0.871 116 V N 4.343 124.060 119.914 -0.329 0.000 2.656 116 V HA 0.479 4.598 4.120 -0.001 0.000 0.307 116 V C 0.141 176.117 176.094 -0.197 0.000 1.051 116 V CA -0.820 61.356 62.300 -0.207 0.000 0.893 116 V CB 2.301 34.010 31.823 -0.191 0.000 0.999 116 V HN 0.368 nan 8.190 nan 0.000 0.426 117 R N 3.407 123.842 120.500 -0.108 0.000 2.198 117 R HA 0.477 4.816 4.340 -0.001 0.000 0.339 117 R C -0.197 176.090 176.300 -0.022 0.000 1.020 117 R CA -0.567 55.489 56.100 -0.074 0.000 0.864 117 R CB 0.450 30.722 30.300 -0.046 0.000 1.105 117 R HN 0.720 nan 8.270 nan 0.000 0.463 118 R N 2.970 123.462 120.500 -0.014 0.000 2.522 118 R HA 0.085 4.424 4.340 -0.001 0.000 0.284 118 R C -0.001 176.339 176.300 0.067 0.000 1.032 118 R CA 0.786 56.926 56.100 0.067 0.000 1.049 118 R CB 0.502 30.839 30.300 0.061 0.000 0.956 118 R HN 0.787 nan 8.270 nan 0.000 0.422 119 R N 2.202 122.759 120.500 0.095 0.000 2.435 119 R HA 0.272 4.612 4.340 -0.001 0.000 0.221 119 R C 0.090 176.415 176.300 0.043 0.000 0.885 119 R CA 0.422 56.556 56.100 0.057 0.000 1.018 119 R CB 1.471 31.801 30.300 0.050 0.000 1.259 119 R HN 0.800 nan 8.270 nan 0.000 0.597 120 G N -0.463 108.367 108.800 0.050 0.000 2.606 120 G HA2 0.101 4.060 3.960 -0.001 0.000 0.300 120 G HA3 0.101 4.060 3.960 -0.001 0.000 0.300 120 G C -0.618 174.278 174.900 -0.006 0.000 1.360 120 G CA -0.512 44.590 45.100 0.005 0.000 0.783 120 G HN -0.187 nan 8.290 nan 0.000 0.484 121 D N 0.019 120.385 120.400 -0.057 0.000 2.149 121 D HA -0.127 4.513 4.640 -0.001 0.000 0.198 121 D C 2.114 178.204 176.300 -0.351 0.000 0.990 121 D CA 2.155 56.098 54.000 -0.095 0.000 0.839 121 D CB 0.082 40.824 40.800 -0.097 0.000 0.948 121 D HN 0.462 nan 8.370 nan 0.000 0.460 122 S N -1.158 114.252 115.700 -0.483 0.000 2.855 122 S HA 0.304 4.774 4.470 -0.001 0.000 0.249 122 S C 0.387 174.511 174.600 -0.793 0.000 1.033 122 S CA -0.709 56.883 58.200 -1.013 0.000 1.038 122 S CB 1.207 64.076 63.200 -0.550 0.000 0.960 122 S HN -0.045 nan 8.310 nan 0.000 0.548 123 R N 0.025 120.322 120.500 -0.338 0.000 2.744 123 R HA 0.738 5.077 4.340 -0.001 0.000 0.279 123 R C -0.815 175.668 176.300 0.307 0.000 0.977 123 R CA -0.412 55.712 56.100 0.041 0.000 0.906 123 R CB 2.169 32.478 30.300 0.015 0.000 1.197 123 R HN 0.406 nan 8.270 nan 0.000 0.463 124 G N 0.299 109.271 108.800 0.287 0.000 2.706 124 G HA2 0.362 4.321 3.960 -0.001 0.000 0.297 124 G HA3 0.362 4.321 3.960 -0.001 0.000 0.297 124 G C -1.192 173.767 174.900 0.098 0.000 1.403 124 G CA -0.494 44.718 45.100 0.188 0.000 0.954 124 G HN 0.510 nan 8.290 nan 0.000 0.500 125 S N 0.611 116.338 115.700 0.044 0.000 2.525 125 S HA 0.692 5.162 4.470 -0.001 0.000 0.290 125 S C -0.384 174.210 174.600 -0.010 0.000 1.152 125 S CA -0.777 57.436 58.200 0.022 0.000 1.072 125 S CB 1.661 64.869 63.200 0.014 0.000 1.027 125 S HN 0.404 nan 8.310 nan 0.000 0.500 126 L N 2.781 123.998 121.223 -0.009 0.000 2.380 126 L HA 0.324 4.663 4.340 -0.001 0.000 0.273 126 L C 1.275 178.124 176.870 -0.034 0.000 1.138 126 L CA -0.106 54.714 54.840 -0.033 0.000 0.832 126 L CB 0.141 42.186 42.059 -0.023 0.000 1.124 126 L HN 0.847 nan 8.230 nan 0.000 0.454 127 L N 1.036 122.231 121.223 -0.048 0.000 2.201 127 L HA -0.040 4.299 4.340 -0.001 0.000 0.212 127 L C 0.399 177.250 176.870 -0.031 0.000 1.105 127 L CA 0.716 55.533 54.840 -0.039 0.000 0.775 127 L CB -0.217 41.813 42.059 -0.049 0.000 0.913 127 L HN 0.637 nan 8.230 nan 0.000 0.440 128 S N -0.909 114.769 115.700 -0.036 0.000 2.502 128 S HA 0.498 4.967 4.470 -0.001 0.000 0.304 128 S C -2.429 172.143 174.600 -0.047 0.000 1.097 128 S CA -1.359 56.817 58.200 -0.040 0.000 1.045 128 S CB 1.627 64.798 63.200 -0.049 0.000 1.019 128 S HN -0.152 nan 8.310 nan 0.000 0.481 129 P HA 0.452 nan 4.420 nan 0.000 0.269 129 P C -0.519 176.741 177.300 -0.068 0.000 1.215 129 P CA -0.411 62.668 63.100 -0.035 0.000 0.780 129 P CB 0.457 32.145 31.700 -0.020 0.000 0.898 130 R N 1.726 122.190 120.500 -0.060 0.000 2.771 130 R HA 0.553 4.893 4.340 -0.001 0.000 0.274 130 R C -2.586 173.700 176.300 -0.022 0.000 0.987 130 R CA -2.212 53.817 56.100 -0.119 0.000 0.908 130 R CB 1.077 31.256 30.300 -0.202 0.000 1.213 130 R HN 0.267 nan 8.270 nan 0.000 0.468 131 P HA -0.070 nan 4.420 nan 0.000 0.267 131 P C 0.440 177.822 177.300 0.137 0.000 1.200 131 P CA -0.005 63.133 63.100 0.063 0.000 0.772 131 P CB 0.685 32.428 31.700 0.071 0.000 0.855 132 V N 2.665 122.656 119.914 0.128 0.000 2.515 132 V HA -0.220 3.899 4.120 -0.001 0.000 0.250 132 V C 2.181 178.388 176.094 0.189 0.000 1.058 132 V CA 2.630 65.028 62.300 0.163 0.000 1.064 132 V CB -1.163 30.739 31.823 0.133 0.000 0.675 132 V HN 0.753 nan 8.190 nan 0.000 0.461 133 S N -0.582 115.218 115.700 0.166 0.000 2.402 133 S HA -0.352 4.117 4.470 -0.001 0.000 0.233 133 S C 1.974 176.709 174.600 0.226 0.000 1.030 133 S CA 2.109 60.410 58.200 0.168 0.000 1.003 133 S CB -0.983 62.298 63.200 0.135 0.000 0.813 133 S HN 0.770 nan 8.310 nan 0.000 0.477 134 Y N 1.220 121.594 120.300 0.124 0.000 2.352 134 Y HA 0.091 4.641 4.550 -0.001 0.000 0.292 134 Y C 1.793 177.806 175.900 0.188 0.000 1.136 134 Y CA 0.971 59.168 58.100 0.162 0.000 1.227 134 Y CB -0.141 38.377 38.460 0.097 0.000 0.991 134 Y HN 0.236 nan 8.280 nan 0.000 0.545 135 L N 0.298 121.662 121.223 0.234 0.000 2.416 135 L HA 0.034 4.374 4.340 -0.001 0.000 0.216 135 L C 0.800 177.800 176.870 0.217 0.000 1.098 135 L CA 0.723 55.672 54.840 0.183 0.000 0.840 135 L CB -0.913 41.314 42.059 0.280 0.000 0.981 135 L HN -0.091 nan 8.230 nan 0.000 0.462 136 K N 0.561 121.074 120.400 0.188 0.000 2.524 136 K HA 0.182 4.502 4.320 -0.001 0.000 0.279 136 K C 1.222 177.888 176.600 0.111 0.000 0.993 136 K CA 0.921 57.304 56.287 0.159 0.000 1.030 136 K CB -0.174 32.406 32.500 0.134 0.000 0.891 136 K HN 0.327 nan 8.250 nan 0.000 0.488 137 G N 1.653 110.530 108.800 0.128 0.000 2.179 137 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.260 137 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.260 137 G C 0.802 175.758 174.900 0.093 0.000 0.977 137 G CA 0.626 45.784 45.100 0.097 0.000 0.641 137 G HN 0.505 nan 8.290 nan 0.000 0.533 138 S N 0.179 115.979 115.700 0.167 0.000 2.540 138 S HA 0.374 4.843 4.470 -0.001 0.000 0.218 138 S C 1.231 176.079 174.600 0.413 0.000 0.977 138 S CA 0.511 58.844 58.200 0.222 0.000 0.918 138 S CB 0.364 63.666 63.200 0.170 0.000 0.806 138 S HN 0.568 nan 8.310 nan 0.000 0.496 139 S N 1.159 117.041 115.700 0.302 0.000 2.558 139 S HA 0.357 4.827 4.470 -0.001 0.000 0.293 139 S C 1.439 176.151 174.600 0.187 0.000 1.292 139 S CA 0.804 59.063 58.200 0.098 0.000 1.063 139 S CB 0.482 63.677 63.200 -0.008 0.000 0.831 139 S HN 0.718 nan 8.310 nan 0.000 0.499 140 G N 2.168 111.064 108.800 0.160 0.000 2.217 140 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.246 140 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.246 140 G C 0.388 175.423 174.900 0.224 0.000 0.990 140 G CA -0.118 45.105 45.100 0.206 0.000 0.627 140 G HN 1.113 nan 8.290 nan 0.000 0.522 141 G N 0.542 109.496 108.800 0.258 0.000 2.562 141 G HA2 0.657 4.617 3.960 -0.001 0.000 0.275 141 G HA3 0.657 4.617 3.960 -0.001 0.000 0.275 141 G C -2.254 172.743 174.900 0.162 0.000 1.196 141 G CA -0.544 44.663 45.100 0.178 0.000 0.908 141 G HN 0.300 nan 8.290 nan 0.000 0.524 142 P HA 0.329 nan 4.420 nan 0.000 0.288 142 P C -1.021 176.288 177.300 0.015 0.000 1.267 142 P CA -0.523 62.615 63.100 0.063 0.000 0.815 142 P CB 1.942 33.674 31.700 0.054 0.000 0.989 143 L N 3.859 125.056 121.223 -0.042 0.000 2.264 143 L HA 0.325 4.664 4.340 -0.001 0.000 0.289 143 L C 0.173 176.995 176.870 -0.081 0.000 1.044 143 L CA -0.389 54.368 54.840 -0.138 0.000 0.807 143 L CB 0.663 42.479 42.059 -0.405 0.000 1.192 143 L HN 0.224 nan 8.230 nan 0.000 0.425 144 L N 2.969 124.189 121.223 -0.005 0.000 2.334 144 L HA 0.573 4.912 4.340 -0.001 0.000 0.273 144 L C 0.113 177.043 176.870 0.100 0.000 1.013 144 L CA -0.659 54.218 54.840 0.061 0.000 0.816 144 L CB 1.555 43.670 42.059 0.094 0.000 1.278 144 L HN 0.764 nan 8.230 nan 0.000 0.431 145 C N 0.726 120.078 119.300 0.086 0.000 2.403 145 C HA 0.508 4.967 4.460 -0.001 0.000 0.361 145 C C -1.038 174.026 174.990 0.124 0.000 1.274 145 C CA -1.258 57.818 59.018 0.096 0.000 2.433 145 C CB 0.565 28.325 27.740 0.033 0.000 2.323 145 C HN 0.759 nan 8.230 nan 0.000 0.614 146 P HA -0.154 nan 4.420 nan 0.000 0.217 146 P C 1.656 178.917 177.300 -0.066 0.000 1.148 146 P CA 2.721 65.850 63.100 0.049 0.000 0.834 146 P CB -0.243 31.503 31.700 0.077 0.000 0.783 147 S N -2.046 113.590 115.700 -0.105 0.000 2.603 147 S HA 0.179 4.649 4.470 -0.001 0.000 0.229 147 S C 1.641 176.167 174.600 -0.125 0.000 0.972 147 S CA 0.621 58.710 58.200 -0.185 0.000 0.935 147 S CB -1.372 61.583 63.200 -0.408 0.000 0.769 147 S HN 0.335 nan 8.310 nan 0.000 0.536 148 G N 0.537 109.318 108.800 -0.032 0.000 2.141 148 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.242 148 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.242 148 G C -0.087 174.948 174.900 0.225 0.000 0.982 148 G CA 0.177 45.317 45.100 0.068 0.000 0.662 148 G HN 0.747 nan 8.290 nan 0.000 0.527 149 H N -0.850 118.226 119.070 0.009 0.000 2.482 149 H HA 0.489 5.044 4.556 -0.001 0.000 0.344 149 H C 0.016 175.348 175.328 0.008 0.000 1.151 149 H CA -0.804 55.250 56.048 0.010 0.000 1.300 149 H CB 1.897 31.666 29.762 0.010 0.000 1.494 149 H HN 0.065 nan 8.280 nan 0.000 0.542 150 V N 3.412 123.397 119.914 0.119 0.000 2.406 150 V HA -0.051 4.068 4.120 -0.001 0.000 0.272 150 V C 1.300 177.414 176.094 0.032 0.000 1.043 150 V CA -0.056 62.275 62.300 0.051 0.000 0.915 150 V CB 1.061 32.901 31.823 0.029 0.000 0.988 150 V HN 0.722 nan 8.190 nan 0.000 0.466 151 V N 2.446 122.361 119.914 0.001 0.000 2.992 151 V HA 0.671 4.791 4.120 -0.001 0.000 0.250 151 V C 0.749 176.864 176.094 0.034 0.000 1.090 151 V CA 1.293 63.594 62.300 0.002 0.000 1.101 151 V CB 0.052 31.849 31.823 -0.044 0.000 0.743 151 V HN 0.956 nan 8.190 nan 0.000 0.468 152 G N -0.780 108.013 108.800 -0.011 0.000 2.489 152 G HA2 0.610 4.569 3.960 -0.001 0.000 0.305 152 G HA3 0.610 4.569 3.960 -0.001 0.000 0.305 152 G C -2.015 172.939 174.900 0.090 0.000 1.311 152 G CA -0.607 44.567 45.100 0.123 0.000 0.813 152 G HN 0.174 nan 8.290 nan 0.000 0.480 153 I N 0.347 121.031 120.570 0.190 0.000 2.499 153 I HA 0.382 4.552 4.170 -0.001 0.000 0.288 153 I C -0.772 175.524 176.117 0.299 0.000 1.048 153 I CA -0.746 60.667 61.300 0.187 0.000 1.062 153 I CB 2.188 40.257 38.000 0.115 0.000 1.238 153 I HN 0.490 nan 8.210 nan 0.000 0.426 154 F N 6.894 126.926 119.950 0.136 0.000 2.578 154 F HA 0.162 4.688 4.527 -0.001 0.000 0.376 154 F C 1.087 176.987 175.800 0.167 0.000 1.085 154 F CA 0.538 58.634 58.000 0.160 0.000 1.260 154 F CB 0.466 39.533 39.000 0.112 0.000 1.095 154 F HN 0.514 nan 8.300 nan 0.000 0.573 155 R N 3.437 123.789 120.500 -0.245 0.000 2.243 155 R HA 0.618 4.957 4.340 -0.001 0.000 0.193 155 R C -0.909 175.115 176.300 -0.460 0.000 0.933 155 R CA 0.605 56.555 56.100 -0.250 0.000 1.105 155 R CB 0.463 30.754 30.300 -0.016 0.000 1.169 155 R HN 0.696 nan 8.270 nan 0.000 0.599 156 A N 0.212 122.742 122.820 -0.484 0.000 2.594 156 A HA 0.694 5.013 4.320 -0.001 0.000 0.296 156 A C -1.647 175.992 177.584 0.091 0.000 1.061 156 A CA -0.459 51.431 52.037 -0.245 0.000 0.689 156 A CB 1.417 20.341 19.000 -0.126 0.000 1.280 156 A HN 0.271 nan 8.150 nan 0.000 0.406 157 A N 0.670 123.599 122.820 0.182 0.000 2.309 157 A HA 0.625 4.945 4.320 -0.001 0.000 0.298 157 A C 0.198 177.872 177.584 0.150 0.000 1.165 157 A CA 0.028 52.238 52.037 0.289 0.000 0.821 157 A CB 0.630 19.803 19.000 0.289 0.000 1.102 157 A HN 2.197 nan 8.150 nan 0.000 0.500 158 V N 3.860 123.857 119.914 0.137 0.000 2.406 158 V HA 0.619 4.739 4.120 -0.001 0.000 0.272 158 V C -0.134 176.004 176.094 0.073 0.000 1.043 158 V CA -0.039 62.311 62.300 0.083 0.000 0.915 158 V CB -0.358 31.504 31.823 0.065 0.000 0.988 158 V HN 1.514 nan 8.190 nan 0.000 0.466 159 C N 3.340 122.674 119.300 0.056 0.000 3.288 159 C HA 0.965 5.425 4.460 -0.001 0.000 0.318 159 C C -0.409 174.603 174.990 0.037 0.000 1.356 159 C CA -0.131 58.919 59.018 0.053 0.000 1.359 159 C CB 1.194 28.975 27.740 0.068 0.000 1.688 159 C HN 0.997 nan 8.230 nan 0.000 0.467 160 T N 0.431 115.004 114.554 0.033 0.000 3.041 160 T HA 0.634 4.983 4.350 -0.001 0.000 0.321 160 T C -0.389 174.326 174.700 0.024 0.000 1.184 160 T CA -0.811 61.304 62.100 0.025 0.000 1.050 160 T CB 1.220 70.100 68.868 0.019 0.000 1.159 160 T HN 1.026 nan 8.240 nan 0.000 0.469 161 R N 1.233 121.746 120.500 0.022 0.000 3.405 161 R HA -0.198 4.142 4.340 -0.001 0.000 0.258 161 R C 1.190 177.506 176.300 0.026 0.000 1.030 161 R CA 0.833 56.946 56.100 0.021 0.000 0.691 161 R CB -2.154 28.156 30.300 0.016 0.000 1.093 161 R HN 1.560 nan 8.270 nan 0.000 0.448 162 G N -1.201 107.619 108.800 0.033 0.000 2.148 162 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.254 162 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.254 162 G C 0.004 174.933 174.900 0.047 0.000 0.981 162 G CA 0.155 45.281 45.100 0.043 0.000 0.670 162 G HN 0.850 nan 8.290 nan 0.000 0.528 163 V N -0.801 119.136 119.914 0.039 0.000 2.495 163 V HA 0.908 5.028 4.120 -0.001 0.000 0.298 163 V C 0.191 176.312 176.094 0.045 0.000 1.031 163 V CA -0.052 62.270 62.300 0.037 0.000 0.871 163 V CB 1.685 33.520 31.823 0.019 0.000 0.988 163 V HN 1.664 nan 8.190 nan 0.000 0.432 164 A N 5.089 127.942 122.820 0.056 0.000 2.289 164 A HA 0.645 4.964 4.320 -0.001 0.000 0.298 164 A C 0.524 178.135 177.584 0.045 0.000 1.208 164 A CA -0.527 51.551 52.037 0.069 0.000 0.845 164 A CB 0.785 19.847 19.000 0.104 0.000 1.125 164 A HN 0.995 nan 8.150 nan 0.000 0.517 165 K N 1.082 121.509 120.400 0.044 0.000 2.367 165 K HA 0.449 4.768 4.320 -0.001 0.000 0.195 165 K C 0.368 176.990 176.600 0.036 0.000 1.060 165 K CA 0.917 57.221 56.287 0.029 0.000 1.022 165 K CB 0.764 33.279 32.500 0.024 0.000 0.894 165 K HN 0.791 nan 8.250 nan 0.000 0.540 166 A N 0.768 123.625 122.820 0.061 0.000 2.599 166 A HA 0.611 4.931 4.320 -0.001 0.000 0.290 166 A C -1.476 176.188 177.584 0.134 0.000 1.101 166 A CA -0.758 51.326 52.037 0.078 0.000 0.674 166 A CB 1.393 20.436 19.000 0.070 0.000 1.277 166 A HN -0.055 nan 8.150 nan 0.000 0.419 167 V N -1.470 118.551 119.914 0.177 0.000 2.876 167 V HA 0.770 4.890 4.120 -0.001 0.000 0.312 167 V C -1.025 175.267 176.094 0.330 0.000 1.085 167 V CA -0.717 61.773 62.300 0.316 0.000 0.945 167 V CB 1.676 33.693 31.823 0.324 0.000 1.017 167 V HN 0.813 nan 8.190 nan 0.000 0.428 168 D N 2.952 123.542 120.400 0.317 0.000 2.225 168 D HA 0.708 5.348 4.640 -0.001 0.000 0.248 168 D C -0.715 175.765 176.300 0.299 0.000 1.096 168 D CA 0.047 54.159 54.000 0.187 0.000 0.863 168 D CB 1.176 42.019 40.800 0.072 0.000 1.156 168 D HN 0.677 nan 8.370 nan 0.000 0.450 169 F N 1.098 121.110 119.950 0.103 0.000 2.613 169 F HA 0.618 5.145 4.527 -0.001 0.000 0.314 169 F C -1.216 174.606 175.800 0.036 0.000 1.075 169 F CA -1.331 56.731 58.000 0.102 0.000 0.945 169 F CB 0.748 39.826 39.000 0.131 0.000 1.310 169 F HN 0.066 nan 8.300 nan 0.000 0.467 170 I N 4.002 124.672 120.570 0.166 0.000 2.304 170 I HA 0.325 4.494 4.170 -0.001 0.000 0.291 170 I C -2.216 173.953 176.117 0.087 0.000 1.018 170 I CA -2.113 59.195 61.300 0.013 0.000 1.260 170 I CB 1.314 39.313 38.000 -0.002 0.000 1.390 170 I HN 0.355 nan 8.210 nan 0.000 0.475 171 P HA -0.029 nan 4.420 nan 0.000 0.271 171 P C 0.837 178.128 177.300 -0.014 0.000 1.218 171 P CA -0.042 63.109 63.100 0.085 0.000 0.780 171 P CB 1.592 33.284 31.700 -0.013 0.000 0.901 172 V N 2.266 122.179 119.914 -0.001 0.000 2.720 172 V HA -0.236 3.883 4.120 -0.001 0.000 0.256 172 V C 2.003 178.005 176.094 -0.154 0.000 1.082 172 V CA 1.992 64.220 62.300 -0.119 0.000 1.101 172 V CB -1.098 30.684 31.823 -0.068 0.000 0.693 172 V HN 0.470 nan 8.190 nan 0.000 0.479 173 E N 0.216 120.361 120.200 -0.091 0.000 2.118 173 E HA -0.161 4.188 4.350 -0.001 0.000 0.195 173 E C 2.356 178.880 176.600 -0.128 0.000 0.992 173 E CA 1.648 57.995 56.400 -0.088 0.000 0.804 173 E CB -0.394 29.277 29.700 -0.048 0.000 0.741 173 E HN 0.612 nan 8.360 nan 0.000 0.458 174 S N 0.065 115.674 115.700 -0.152 0.000 2.442 174 S HA -0.080 4.390 4.470 -0.001 0.000 0.236 174 S C 0.908 175.308 174.600 -0.333 0.000 1.007 174 S CA 0.704 58.802 58.200 -0.171 0.000 0.965 174 S CB -0.140 62.971 63.200 -0.148 0.000 0.773 174 S HN 0.170 nan 8.310 nan 0.000 0.504 175 M N 0.000 119.299 119.600 -0.502 0.000 2.572 175 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 175 M CA 0.000 54.752 55.300 -0.913 0.000 0.988 175 M CB 0.000 31.819 32.600 -1.302 0.000 1.302 175 M HN 0.000 nan 8.290 nan 0.000 0.411