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 1dy8_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 0.000 177.451 177.584 -0.221 0.000 1.274 1 A CA 0.000 51.935 52.037 -0.170 0.000 0.836 1 A CB 0.000 18.926 19.000 -0.124 0.000 0.831 2 P HA 0.370 nan 4.420 nan 0.000 0.267 2 P C -0.236 176.930 177.300 -0.222 0.000 1.289 2 P CA 0.392 63.352 63.100 -0.233 0.000 0.866 2 P CB 0.078 31.653 31.700 -0.209 0.000 1.309 3 I N 0.814 121.205 120.570 -0.298 0.000 2.404 3 I HA 0.266 4.435 4.170 -0.001 0.000 0.293 3 I C 0.712 176.763 176.117 -0.110 0.000 0.992 3 I CA -0.342 60.853 61.300 -0.174 0.000 1.149 3 I CB 2.019 39.914 38.000 -0.174 0.000 1.315 3 I HN -0.136 nan 8.210 nan 0.000 0.446 4 T N 2.502 117.028 114.554 -0.047 0.000 2.938 4 T HA 0.973 5.323 4.350 -0.001 0.000 0.285 4 T C -0.477 174.235 174.700 0.019 0.000 1.028 4 T CA -0.847 61.252 62.100 -0.001 0.000 1.005 4 T CB 2.145 71.028 68.868 0.025 0.000 1.157 4 T HN 0.813 nan 8.240 nan 0.000 0.550 5 A N 0.615 123.470 122.820 0.058 0.000 2.608 5 A HA 0.750 5.070 4.320 -0.001 0.000 0.292 5 A C -1.902 175.760 177.584 0.130 0.000 1.066 5 A CA -1.196 50.849 52.037 0.013 0.000 0.676 5 A CB 0.985 19.969 19.000 -0.027 0.000 1.277 5 A HN 1.579 nan 8.150 nan 0.000 0.413 6 Y N -0.775 119.533 120.300 0.014 0.000 2.544 6 Y HA 0.785 5.335 4.550 -0.001 0.000 0.342 6 Y C 0.015 175.925 175.900 0.017 0.000 1.062 6 Y CA -0.568 57.543 58.100 0.018 0.000 1.023 6 Y CB 0.888 39.356 38.460 0.013 0.000 1.308 6 Y HN 0.972 nan 8.280 nan 0.000 0.457 7 S N 1.495 117.296 115.700 0.168 0.000 2.707 7 S HA 0.700 5.169 4.470 -0.001 0.000 0.276 7 S C -0.920 173.775 174.600 0.159 0.000 1.179 7 S CA -0.974 57.276 58.200 0.083 0.000 0.992 7 S CB 1.618 64.854 63.200 0.060 0.000 1.030 7 S HN 0.736 nan 8.310 nan 0.000 0.554 8 Q N 0.350 120.199 119.800 0.083 0.000 2.269 8 Q HA 0.327 4.666 4.340 -0.001 0.000 0.263 8 Q C -1.209 174.811 176.000 0.034 0.000 0.983 8 Q CA -0.261 55.590 55.803 0.081 0.000 0.777 8 Q CB 2.344 31.136 28.738 0.089 0.000 1.273 8 Q HN 0.733 nan 8.270 nan 0.000 0.440 9 Q N 0.629 120.446 119.800 0.029 0.000 2.373 9 Q HA 0.130 4.469 4.340 -0.001 0.000 0.255 9 Q C 0.460 176.459 176.000 -0.001 0.000 0.980 9 Q CA 0.703 56.511 55.803 0.008 0.000 0.882 9 Q CB 0.791 29.536 28.738 0.012 0.000 1.249 9 Q HN 0.830 nan 8.270 nan 0.000 0.438 10 T N 0.022 114.567 114.554 -0.016 0.000 2.975 10 T HA 0.366 4.716 4.350 -0.001 0.000 0.261 10 T C 0.364 175.050 174.700 -0.023 0.000 0.984 10 T CA -0.312 61.776 62.100 -0.020 0.000 0.911 10 T CB 0.556 69.406 68.868 -0.031 0.000 1.127 10 T HN 0.508 nan 8.240 nan 0.000 0.514 11 R N -0.820 119.664 120.500 -0.025 0.000 2.752 11 R HA 0.667 5.006 4.340 -0.001 0.000 0.271 11 R C -0.438 175.850 176.300 -0.021 0.000 1.026 11 R CA -0.798 55.286 56.100 -0.026 0.000 0.901 11 R CB 1.585 31.863 30.300 -0.038 0.000 1.243 11 R HN 0.230 nan 8.270 nan 0.000 0.463 12 G N -0.149 108.640 108.800 -0.018 0.000 3.217 12 G HA2 0.385 4.345 3.960 -0.001 0.000 0.213 12 G HA3 0.385 4.345 3.960 -0.001 0.000 0.213 12 G C 0.560 175.452 174.900 -0.015 0.000 1.294 12 G CA -0.691 44.401 45.100 -0.013 0.000 0.987 12 G HN 0.353 nan 8.290 nan 0.000 0.584 13 L N -0.516 120.702 121.223 -0.009 0.000 1.955 13 L HA -0.083 4.256 4.340 -0.001 0.000 0.213 13 L C 2.930 179.794 176.870 -0.010 0.000 1.072 13 L CA 0.829 55.664 54.840 -0.008 0.000 0.755 13 L CB -0.353 41.704 42.059 -0.002 0.000 0.888 13 L HN 0.287 nan 8.230 nan 0.000 0.432 14 L N 0.014 121.232 121.223 -0.009 0.000 1.963 14 L HA -0.230 4.109 4.340 -0.001 0.000 0.220 14 L C 2.644 179.505 176.870 -0.014 0.000 1.076 14 L CA 2.460 57.294 54.840 -0.010 0.000 0.772 14 L CB -2.082 39.972 42.059 -0.008 0.000 0.892 14 L HN 0.398 nan 8.230 nan 0.000 0.435 15 G N -1.012 107.777 108.800 -0.017 0.000 2.597 15 G HA2 -0.408 3.551 3.960 -0.001 0.000 0.222 15 G HA3 -0.408 3.551 3.960 -0.001 0.000 0.222 15 G C 1.955 176.837 174.900 -0.029 0.000 1.135 15 G CA 1.334 46.420 45.100 -0.023 0.000 0.759 15 G HN 0.572 nan 8.290 nan 0.000 0.595 16 C N -0.027 119.256 119.300 -0.029 0.000 2.518 16 C HA 0.183 4.642 4.460 -0.001 0.000 0.279 16 C C 2.883 177.856 174.990 -0.029 0.000 1.279 16 C CA 0.780 59.777 59.018 -0.036 0.000 1.703 16 C CB -1.107 26.611 27.740 -0.036 0.000 2.072 16 C HN 0.456 nan 8.230 nan 0.000 0.487 17 I N 1.266 121.825 120.570 -0.019 0.000 2.151 17 I HA -0.231 3.939 4.170 -0.001 0.000 0.243 17 I C 2.468 178.575 176.117 -0.016 0.000 1.080 17 I CA 1.741 63.033 61.300 -0.013 0.000 1.339 17 I CB -0.384 37.612 38.000 -0.007 0.000 1.039 17 I HN 0.357 nan 8.210 nan 0.000 0.409 18 I N 0.077 120.636 120.570 -0.018 0.000 2.286 18 I HA -0.209 3.960 4.170 -0.001 0.000 0.245 18 I C 2.487 178.589 176.117 -0.024 0.000 1.104 18 I CA 1.676 62.965 61.300 -0.018 0.000 1.397 18 I CB -1.296 36.693 38.000 -0.017 0.000 1.072 18 I HN 0.258 nan 8.210 nan 0.000 0.417 19 T N 0.876 115.410 114.554 -0.032 0.000 2.915 19 T HA -0.087 4.263 4.350 -0.001 0.000 0.269 19 T C 2.049 176.721 174.700 -0.045 0.000 1.071 19 T CA 1.425 63.499 62.100 -0.043 0.000 1.132 19 T CB -0.085 68.751 68.868 -0.054 0.000 0.878 19 T HN 0.325 nan 8.240 nan 0.000 0.479 20 S N 1.724 117.402 115.700 -0.038 0.000 2.383 20 S HA 0.058 4.528 4.470 -0.001 0.000 0.227 20 S C 1.985 176.573 174.600 -0.021 0.000 1.026 20 S CA 0.787 58.968 58.200 -0.031 0.000 0.981 20 S CB -0.396 62.793 63.200 -0.018 0.000 0.818 20 S HN 0.373 nan 8.310 nan 0.000 0.472 21 L N 1.360 122.573 121.223 -0.017 0.000 2.156 21 L HA -0.042 4.298 4.340 -0.001 0.000 0.208 21 L C 2.879 179.741 176.870 -0.013 0.000 1.095 21 L CA 1.492 56.325 54.840 -0.011 0.000 0.770 21 L CB -0.788 41.265 42.059 -0.009 0.000 0.914 21 L HN 0.498 nan 8.230 nan 0.000 0.439 22 T N -4.706 109.836 114.554 -0.020 0.000 3.034 22 T HA 0.220 4.569 4.350 -0.001 0.000 0.248 22 T C 1.542 176.226 174.700 -0.026 0.000 1.040 22 T CA 0.573 62.661 62.100 -0.020 0.000 1.107 22 T CB 0.580 69.434 68.868 -0.022 0.000 0.932 22 T HN 0.368 nan 8.240 nan 0.000 0.474 23 G N 1.789 110.567 108.800 -0.036 0.000 2.143 23 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.249 23 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.249 23 G C 0.074 174.940 174.900 -0.058 0.000 0.981 23 G CA 0.170 45.241 45.100 -0.049 0.000 0.665 23 G HN 0.856 nan 8.290 nan 0.000 0.528 24 R N 0.580 121.049 120.500 -0.050 0.000 2.310 24 R HA 0.514 4.854 4.340 -0.001 0.000 0.324 24 R C -1.896 174.371 176.300 -0.056 0.000 0.955 24 R CA -0.635 55.436 56.100 -0.050 0.000 0.830 24 R CB 1.066 31.344 30.300 -0.036 0.000 1.154 24 R HN 0.067 nan 8.270 nan 0.000 0.458 25 D N 3.764 124.125 120.400 -0.066 0.000 2.425 25 D HA 0.212 4.851 4.640 -0.001 0.000 0.240 25 D C -0.292 175.974 176.300 -0.056 0.000 1.080 25 D CA -0.411 53.548 54.000 -0.067 0.000 0.836 25 D CB 1.649 42.395 40.800 -0.090 0.000 1.125 25 D HN 0.530 nan 8.370 nan 0.000 0.525 26 K N 1.903 122.276 120.400 -0.046 0.000 2.358 26 K HA 0.199 4.519 4.320 -0.001 0.000 0.197 26 K C 0.385 176.963 176.600 -0.037 0.000 1.025 26 K CA -0.299 55.965 56.287 -0.038 0.000 1.104 26 K CB 0.302 32.784 32.500 -0.030 0.000 0.855 26 K HN 0.369 nan 8.250 nan 0.000 0.531 27 N N 2.595 121.269 118.700 -0.042 0.000 2.454 27 N HA -0.076 4.663 4.740 -0.001 0.000 0.254 27 N C -0.192 175.295 175.510 -0.038 0.000 1.228 27 N CA 0.033 53.060 53.050 -0.038 0.000 0.900 27 N CB 0.533 38.993 38.487 -0.044 0.000 1.089 27 N HN 0.149 nan 8.380 nan 0.000 0.449 28 Q N 2.541 122.323 119.800 -0.029 0.000 2.274 28 Q HA 0.023 4.363 4.340 -0.001 0.000 0.280 28 Q C -1.006 174.975 176.000 -0.032 0.000 1.047 28 Q CA 0.032 55.819 55.803 -0.026 0.000 0.907 28 Q CB 0.599 29.326 28.738 -0.017 0.000 1.171 28 Q HN 0.269 nan 8.270 nan 0.000 0.381 29 V N 4.557 124.450 119.914 -0.035 0.000 2.539 29 V HA 0.358 4.477 4.120 -0.001 0.000 0.292 29 V C -0.049 176.027 176.094 -0.030 0.000 1.045 29 V CA -0.346 61.930 62.300 -0.039 0.000 0.945 29 V CB 1.619 33.413 31.823 -0.048 0.000 0.993 29 V HN 0.901 nan 8.190 nan 0.000 0.464 30 D N 0.957 121.339 120.400 -0.031 0.000 2.643 30 D HA 0.674 5.313 4.640 -0.001 0.000 0.283 30 D C -0.287 175.989 176.300 -0.039 0.000 1.242 30 D CA 0.888 54.871 54.000 -0.028 0.000 0.863 30 D CB 2.151 42.940 40.800 -0.018 0.000 1.382 30 D HN 1.059 nan 8.370 nan 0.000 0.444 31 G N 0.774 109.548 108.800 -0.044 0.000 2.663 31 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.686 31 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.686 31 G C 0.144 175.020 174.900 -0.040 0.000 1.246 31 G CA 0.050 45.112 45.100 -0.064 0.000 0.795 31 G HN 0.428 nan 8.290 nan 0.000 0.627 32 E N -1.390 118.786 120.200 -0.041 0.000 2.358 32 E HA 0.299 4.648 4.350 -0.001 0.000 0.195 32 E C 1.022 177.627 176.600 0.008 0.000 1.010 32 E CA 1.155 57.548 56.400 -0.011 0.000 0.856 32 E CB 0.474 30.167 29.700 -0.012 0.000 0.795 32 E HN 0.603 nan 8.360 nan 0.000 0.504 33 V N 1.869 121.777 119.914 -0.011 0.000 2.569 33 V HA 0.222 4.342 4.120 -0.001 0.000 0.301 33 V C -0.793 175.293 176.094 -0.014 0.000 1.044 33 V CA -1.007 61.297 62.300 0.006 0.000 0.874 33 V CB 1.819 33.643 31.823 0.001 0.000 1.002 33 V HN -0.049 nan 8.190 nan 0.000 0.424 34 Q N 3.063 122.861 119.800 -0.002 0.000 2.243 34 Q HA 0.559 4.898 4.340 -0.001 0.000 0.252 34 Q C -0.483 175.479 176.000 -0.062 0.000 0.909 34 Q CA -0.461 55.318 55.803 -0.039 0.000 0.922 34 Q CB 2.361 31.071 28.738 -0.048 0.000 1.215 34 Q HN 0.537 nan 8.270 nan 0.000 0.427 35 V N 4.188 124.048 119.914 -0.091 0.000 2.465 35 V HA 0.418 4.538 4.120 -0.001 0.000 0.279 35 V C 0.373 176.346 176.094 -0.202 0.000 1.045 35 V CA -0.382 61.844 62.300 -0.123 0.000 0.938 35 V CB 0.809 32.577 31.823 -0.093 0.000 0.986 35 V HN 0.559 nan 8.190 nan 0.000 0.467 36 L N 3.051 124.067 121.223 -0.345 0.000 2.286 36 L HA 0.836 5.176 4.340 -0.001 0.000 0.265 36 L C -0.078 176.469 176.870 -0.538 0.000 1.012 36 L CA -0.476 54.056 54.840 -0.512 0.000 0.818 36 L CB 2.197 43.772 42.059 -0.807 0.000 1.337 36 L HN 0.634 nan 8.230 nan 0.000 0.438 37 S N -0.766 114.676 115.700 -0.430 0.000 2.563 37 S HA 0.530 5.000 4.470 -0.001 0.000 0.279 37 S C -0.603 173.946 174.600 -0.086 0.000 1.155 37 S CA -0.474 57.600 58.200 -0.211 0.000 0.928 37 S CB 1.483 64.610 63.200 -0.122 0.000 1.107 37 S HN 0.827 nan 8.310 nan 0.000 0.462 38 T N 1.134 115.722 114.554 0.057 0.000 2.797 38 T HA 0.816 5.166 4.350 -0.001 0.000 0.267 38 T C 1.625 176.363 174.700 0.063 0.000 0.986 38 T CA 0.003 62.156 62.100 0.087 0.000 0.999 38 T CB 0.323 69.300 68.868 0.182 0.000 1.508 38 T HN 0.722 nan 8.240 nan 0.000 0.595 39 A N 0.845 123.699 122.820 0.057 0.000 1.851 39 A HA 0.012 4.332 4.320 -0.001 0.000 0.216 39 A C 2.414 180.029 177.584 0.052 0.000 1.195 39 A CA 2.589 54.651 52.037 0.042 0.000 0.622 39 A CB -1.733 17.288 19.000 0.034 0.000 0.831 39 A HN 1.110 nan 8.150 nan 0.000 0.444 40 T N -2.545 112.048 114.554 0.065 0.000 3.040 40 T HA 0.318 4.668 4.350 -0.001 0.000 0.250 40 T C 0.383 175.136 174.700 0.089 0.000 1.058 40 T CA 0.306 62.444 62.100 0.062 0.000 0.988 40 T CB -0.148 68.747 68.868 0.046 0.000 0.993 40 T HN 0.726 nan 8.240 nan 0.000 0.519 41 Q N -0.349 119.537 119.800 0.143 0.000 2.482 41 Q HA 0.714 5.053 4.340 -0.001 0.000 0.286 41 Q C -1.702 174.486 176.000 0.314 0.000 1.007 41 Q CA -0.971 54.958 55.803 0.209 0.000 0.801 41 Q CB 1.789 30.643 28.738 0.193 0.000 1.455 41 Q HN -0.035 nan 8.270 nan 0.000 0.398 42 S N 1.013 116.886 115.700 0.288 0.000 2.503 42 S HA 0.933 5.403 4.470 -0.001 0.000 0.301 42 S C -1.283 173.526 174.600 0.349 0.000 1.087 42 S CA -0.414 57.898 58.200 0.187 0.000 1.042 42 S CB 0.509 63.750 63.200 0.068 0.000 1.043 42 S HN 0.531 nan 8.310 nan 0.000 0.489 43 F N 0.470 120.432 119.950 0.020 0.000 3.250 43 F HA 0.680 5.207 4.527 -0.001 0.000 0.326 43 F C -2.238 173.582 175.800 0.033 0.000 1.154 43 F CA -1.396 56.621 58.000 0.028 0.000 0.870 43 F CB 0.577 39.589 39.000 0.021 0.000 1.476 43 F HN 0.358 nan 8.300 nan 0.000 0.491 44 L N 1.167 122.519 121.223 0.215 0.000 2.354 44 L HA 0.945 5.284 4.340 -0.001 0.000 0.264 44 L C -0.783 176.223 176.870 0.228 0.000 1.008 44 L CA -1.269 53.640 54.840 0.116 0.000 0.819 44 L CB 2.043 44.169 42.059 0.111 0.000 1.339 44 L HN 1.027 nan 8.230 nan 0.000 0.420 45 A N 0.474 123.394 122.820 0.168 0.000 2.371 45 A HA 0.820 5.139 4.320 -0.001 0.000 0.311 45 A C -0.756 176.935 177.584 0.179 0.000 1.068 45 A CA -0.443 51.736 52.037 0.237 0.000 0.744 45 A CB 1.635 20.814 19.000 0.297 0.000 1.239 45 A HN 0.584 nan 8.150 nan 0.000 0.435 46 T N 1.708 116.395 114.554 0.222 0.000 2.770 46 T HA 0.397 4.746 4.350 -0.001 0.000 0.283 46 T C -0.349 174.495 174.700 0.240 0.000 0.988 46 T CA -0.184 62.029 62.100 0.188 0.000 0.957 46 T CB 0.269 69.242 68.868 0.174 0.000 0.930 46 T HN 0.685 nan 8.240 nan 0.000 0.443 47 C N 4.449 123.847 119.300 0.162 0.000 2.349 47 C HA 0.610 5.070 4.460 -0.001 0.000 0.348 47 C C 0.518 175.617 174.990 0.182 0.000 1.223 47 C CA -1.060 58.051 59.018 0.156 0.000 1.746 47 C CB -1.584 26.200 27.740 0.072 0.000 2.360 47 C HN 0.654 nan 8.230 nan 0.000 0.533 48 V N 3.913 124.019 119.914 0.321 0.000 2.604 48 V HA 0.458 4.578 4.120 -0.001 0.000 0.305 48 V C 0.149 176.402 176.094 0.265 0.000 1.043 48 V CA -0.674 61.786 62.300 0.266 0.000 0.888 48 V CB 1.550 33.522 31.823 0.248 0.000 0.995 48 V HN 0.868 nan 8.190 nan 0.000 0.429 49 N N 3.327 122.109 118.700 0.137 0.000 2.701 49 N HA -0.250 4.490 4.740 -0.001 0.000 0.252 49 N C 1.198 176.756 175.510 0.080 0.000 1.002 49 N CA 1.605 54.713 53.050 0.097 0.000 0.758 49 N CB -0.931 37.622 38.487 0.110 0.000 0.937 49 N HN 1.621 nan 8.380 nan 0.000 0.538 50 G N -3.437 105.393 108.800 0.050 0.000 2.213 50 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.236 50 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.236 50 G C -0.099 174.771 174.900 -0.050 0.000 0.991 50 G CA 0.197 45.301 45.100 0.006 0.000 0.629 50 G HN 0.452 nan 8.290 nan 0.000 0.517 51 V N 0.645 120.500 119.914 -0.098 0.000 2.680 51 V HA 0.592 4.711 4.120 -0.001 0.000 0.309 51 V C 0.382 176.234 176.094 -0.403 0.000 1.052 51 V CA -0.751 61.318 62.300 -0.385 0.000 0.908 51 V CB 1.950 33.281 31.823 -0.821 0.000 1.001 51 V HN 0.380 nan 8.190 nan 0.000 0.431 52 C N 3.829 122.964 119.300 -0.274 0.000 2.285 52 C HA 0.529 4.989 4.460 -0.001 0.000 0.335 52 C C -0.410 174.551 174.990 -0.048 0.000 1.267 52 C CA -0.738 58.271 59.018 -0.015 0.000 1.762 52 C CB -0.532 27.326 27.740 0.197 0.000 2.365 52 C HN 0.885 nan 8.230 nan 0.000 0.527 53 W N 2.152 123.526 121.300 0.123 0.000 2.702 53 W HA 0.622 5.282 4.660 -0.001 0.000 0.331 53 W C 0.420 176.981 176.519 0.070 0.000 1.049 53 W CA -0.146 57.216 57.345 0.030 0.000 1.230 53 W CB 1.921 31.378 29.460 -0.005 0.000 1.408 53 W HN 0.643 nan 8.180 nan 0.000 0.492 54 T N 0.268 114.977 114.554 0.258 0.000 2.648 54 T HA 0.491 4.840 4.350 -0.001 0.000 0.304 54 T C -1.296 173.432 174.700 0.048 0.000 1.312 54 T CA -0.634 61.583 62.100 0.195 0.000 1.023 54 T CB 0.388 69.456 68.868 0.333 0.000 1.612 54 T HN 0.338 nan 8.240 nan 0.000 0.487 55 V N 2.166 122.025 119.914 -0.093 0.000 2.546 55 V HA 0.456 4.576 4.120 -0.001 0.000 0.284 55 V C 1.108 177.001 176.094 -0.335 0.000 1.050 55 V CA -0.464 61.660 62.300 -0.293 0.000 0.981 55 V CB 0.524 31.903 31.823 -0.739 0.000 0.990 55 V HN 0.907 nan 8.190 nan 0.000 0.474 56 Y N 4.434 124.573 120.300 -0.268 0.000 2.224 56 Y HA -0.235 4.315 4.550 -0.001 0.000 0.289 56 Y C 2.593 178.358 175.900 -0.226 0.000 1.146 56 Y CA 2.469 60.450 58.100 -0.199 0.000 1.182 56 Y CB -0.302 38.103 38.460 -0.091 0.000 0.983 56 Y HN 0.913 nan 8.280 nan 0.000 0.524 57 H N -2.459 116.538 119.070 -0.121 0.000 2.518 57 H HA 0.012 4.568 4.556 -0.001 0.000 0.289 57 H C 1.977 177.088 175.328 -0.361 0.000 1.051 57 H CA 1.069 56.999 56.048 -0.197 0.000 1.280 57 H CB -0.548 29.158 29.762 -0.093 0.000 1.380 57 H HN 0.469 nan 8.280 nan 0.000 0.566 58 G N 0.565 108.896 108.800 -0.782 0.000 2.524 58 G HA2 0.107 4.066 3.960 -0.001 0.000 0.210 58 G HA3 0.107 4.066 3.960 -0.001 0.000 0.210 58 G C 1.852 176.229 174.900 -0.871 0.000 1.187 58 G CA 0.595 45.059 45.100 -1.061 0.000 0.825 58 G HN 0.530 nan 8.290 nan 0.000 0.558 59 A N -0.097 122.329 122.820 -0.658 0.000 2.123 59 A HA 0.477 4.796 4.320 -0.001 0.000 0.214 59 A C 1.965 179.424 177.584 -0.210 0.000 1.152 59 A CA 1.491 53.451 52.037 -0.128 0.000 0.728 59 A CB -0.772 18.343 19.000 0.191 0.000 0.814 59 A HN 1.705 nan 8.150 nan 0.000 0.464 60 G N -0.157 108.310 108.800 -0.555 0.000 2.583 60 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.292 60 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.292 60 G C 0.813 175.459 174.900 -0.424 0.000 1.203 60 G CA 1.336 46.014 45.100 -0.704 0.000 0.987 60 G HN 1.668 nan 8.290 nan 0.000 0.554 61 S N -0.024 115.610 115.700 -0.111 0.000 2.588 61 S HA 0.514 4.984 4.470 -0.001 0.000 0.245 61 S C 0.441 175.099 174.600 0.097 0.000 1.021 61 S CA 0.403 58.636 58.200 0.055 0.000 1.006 61 S CB 0.389 63.652 63.200 0.105 0.000 0.830 61 S HN 0.738 nan 8.310 nan 0.000 0.468 62 K N 2.267 122.750 120.400 0.137 0.000 2.126 62 K HA 0.405 4.724 4.320 -0.001 0.000 0.257 62 K C 0.680 177.511 176.600 0.385 0.000 1.007 62 K CA -0.290 56.120 56.287 0.205 0.000 0.928 62 K CB 0.602 33.219 32.500 0.195 0.000 1.013 62 K HN 0.430 nan 8.250 nan 0.000 0.473 63 T N -1.004 113.699 114.554 0.249 0.000 2.754 63 T HA 0.320 4.669 4.350 -0.001 0.000 0.286 63 T C -0.256 174.429 174.700 -0.025 0.000 0.997 63 T CA -0.884 61.345 62.100 0.215 0.000 0.982 63 T CB 0.544 69.460 68.868 0.081 0.000 1.027 63 T HN 0.328 nan 8.240 nan 0.000 0.529 64 L N 1.194 122.150 121.223 -0.444 0.000 2.322 64 L HA 0.716 5.055 4.340 -0.001 0.000 0.281 64 L C 0.195 176.830 176.870 -0.393 0.000 1.014 64 L CA -0.712 53.687 54.840 -0.735 0.000 0.815 64 L CB 0.896 42.051 42.059 -1.507 0.000 1.247 64 L HN 1.027 nan 8.230 nan 0.000 0.421 65 A N 3.443 126.095 122.820 -0.279 0.000 2.540 65 A HA 0.553 4.873 4.320 -0.001 0.000 0.239 65 A C 0.446 177.917 177.584 -0.188 0.000 1.061 65 A CA 0.711 52.638 52.037 -0.184 0.000 0.758 65 A CB -0.563 18.350 19.000 -0.144 0.000 0.991 65 A HN 1.043 nan 8.150 nan 0.000 0.502 66 G N 0.891 109.609 108.800 -0.136 0.000 2.866 66 G HA2 0.642 4.601 3.960 -0.001 0.000 0.289 66 G HA3 0.642 4.601 3.960 -0.001 0.000 0.289 66 G C -2.348 172.506 174.900 -0.078 0.000 1.396 66 G CA -0.629 44.402 45.100 -0.115 0.000 0.848 66 G HN 0.324 nan 8.290 nan 0.000 0.515 67 P HA 0.068 nan 4.420 nan 0.000 0.225 67 P C 0.531 177.808 177.300 -0.038 0.000 1.156 67 P CA 0.989 64.060 63.100 -0.048 0.000 0.787 67 P CB 0.326 32.001 31.700 -0.041 0.000 0.802 68 K N 0.115 120.492 120.400 -0.038 0.000 2.861 68 K HA 0.486 4.805 4.320 -0.001 0.000 0.210 68 K C 0.544 177.127 176.600 -0.029 0.000 1.112 68 K CA -0.106 56.164 56.287 -0.029 0.000 1.076 68 K CB 0.601 33.087 32.500 -0.022 0.000 0.853 68 K HN 0.068 nan 8.250 nan 0.000 0.463 69 G N 2.537 111.316 108.800 -0.036 0.000 2.712 69 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.683 69 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.683 69 G C -3.034 171.840 174.900 -0.044 0.000 1.320 69 G CA -1.288 43.791 45.100 -0.034 0.000 0.847 69 G HN 0.010 nan 8.290 nan 0.000 0.553 70 P HA 0.462 nan 4.420 nan 0.000 0.271 70 P C -0.124 177.155 177.300 -0.036 0.000 1.218 70 P CA 0.013 63.083 63.100 -0.050 0.000 0.780 70 P CB 0.575 32.259 31.700 -0.027 0.000 0.901 71 I N 1.732 122.264 120.570 -0.064 0.000 2.339 71 I HA 0.174 4.343 4.170 -0.001 0.000 0.290 71 I C 0.731 176.923 176.117 0.126 0.000 0.994 71 I CA -0.267 61.028 61.300 -0.009 0.000 1.191 71 I CB 1.047 39.006 38.000 -0.069 0.000 1.343 71 I HN 0.147 nan 8.210 nan 0.000 0.458 72 T N 5.818 120.461 114.554 0.148 0.000 2.901 72 T HA 0.114 4.463 4.350 -0.001 0.000 0.301 72 T C 0.131 174.992 174.700 0.269 0.000 1.012 72 T CA -0.431 61.785 62.100 0.193 0.000 1.135 72 T CB 0.345 69.274 68.868 0.101 0.000 0.936 72 T HN 0.498 nan 8.240 nan 0.000 0.539 73 Q N 2.082 122.027 119.800 0.241 0.000 2.304 73 Q HA 0.027 4.367 4.340 -0.001 0.000 0.301 73 Q C 1.158 177.165 176.000 0.011 0.000 1.063 73 Q CA 0.101 55.901 55.803 -0.005 0.000 0.947 73 Q CB 0.313 28.952 28.738 -0.165 0.000 1.201 73 Q HN 0.710 nan 8.270 nan 0.000 0.389 74 M N 1.023 120.614 119.600 -0.014 0.000 2.428 74 M HA 0.247 4.726 4.480 -0.001 0.000 0.239 74 M C -0.915 175.431 176.300 0.076 0.000 1.121 74 M CA 0.486 55.795 55.300 0.015 0.000 1.019 74 M CB 0.582 33.183 32.600 0.002 0.000 1.485 74 M HN 0.453 nan 8.290 nan 0.000 0.484 75 Y N -0.233 119.989 120.300 -0.130 0.000 2.390 75 Y HA 0.587 5.136 4.550 -0.001 0.000 0.324 75 Y C -1.780 174.076 175.900 -0.073 0.000 1.151 75 Y CA -0.853 57.213 58.100 -0.058 0.000 1.053 75 Y CB 1.721 40.188 38.460 0.012 0.000 1.277 75 Y HN 0.093 nan 8.280 nan 0.000 0.432 76 T N 5.859 120.229 114.554 -0.306 0.000 3.186 76 T HA 0.275 4.624 4.350 -0.001 0.000 0.320 76 T C -1.392 173.111 174.700 -0.328 0.000 0.955 76 T CA -0.730 61.267 62.100 -0.173 0.000 1.030 76 T CB 0.414 69.220 68.868 -0.103 0.000 1.013 76 T HN 0.639 nan 8.240 nan 0.000 0.454 77 N N 2.808 121.363 118.700 -0.242 0.000 2.617 77 N HA 0.347 5.087 4.740 -0.001 0.000 0.263 77 N C 1.069 176.415 175.510 -0.272 0.000 1.074 77 N CA -0.391 52.502 53.050 -0.263 0.000 0.841 77 N CB 0.952 39.351 38.487 -0.146 0.000 1.221 77 N HN 0.198 nan 8.380 nan 0.000 0.529 78 V N 2.203 121.852 119.914 -0.442 0.000 2.332 78 V HA -0.222 3.898 4.120 -0.001 0.000 0.248 78 V C 1.461 177.366 176.094 -0.315 0.000 1.055 78 V CA 1.635 63.548 62.300 -0.645 0.000 1.038 78 V CB -0.267 31.182 31.823 -0.623 0.000 0.651 78 V HN 0.695 nan 8.190 nan 0.000 0.450 79 D N 0.090 120.374 120.400 -0.193 0.000 2.103 79 D HA -0.160 4.479 4.640 -0.001 0.000 0.199 79 D C 2.297 178.558 176.300 -0.065 0.000 0.978 79 D CA 1.493 55.428 54.000 -0.108 0.000 0.829 79 D CB -0.362 40.386 40.800 -0.087 0.000 0.981 79 D HN 0.696 nan 8.370 nan 0.000 0.464 80 Q N 0.795 120.566 119.800 -0.048 0.000 2.515 80 Q HA -0.100 4.239 4.340 -0.001 0.000 0.212 80 Q C -0.181 175.829 176.000 0.016 0.000 0.970 80 Q CA 0.780 56.577 55.803 -0.009 0.000 0.941 80 Q CB 0.021 28.770 28.738 0.019 0.000 0.998 80 Q HN -0.079 nan 8.270 nan 0.000 0.518 81 D N -0.480 119.928 120.400 0.013 0.000 2.911 81 D HA -0.183 4.456 4.640 -0.001 0.000 0.227 81 D C -1.447 174.915 176.300 0.103 0.000 1.164 81 D CA 0.586 54.639 54.000 0.088 0.000 0.782 81 D CB -1.035 39.841 40.800 0.126 0.000 1.094 81 D HN 0.413 nan 8.370 nan 0.000 0.425 82 L N 0.314 121.611 121.223 0.123 0.000 2.341 82 L HA 0.695 5.034 4.340 -0.001 0.000 0.278 82 L C -0.385 176.644 176.870 0.266 0.000 1.005 82 L CA -0.842 54.111 54.840 0.189 0.000 0.818 82 L CB 1.867 44.056 42.059 0.216 0.000 1.259 82 L HN 0.039 nan 8.230 nan 0.000 0.418 83 V N 1.414 121.437 119.914 0.182 0.000 3.001 83 V HA 1.088 5.208 4.120 -0.001 0.000 0.314 83 V C -0.325 175.709 176.094 -0.100 0.000 1.099 83 V CA -0.105 62.225 62.300 0.049 0.000 0.989 83 V CB 1.638 33.314 31.823 -0.246 0.000 1.040 83 V HN 0.936 nan 8.190 nan 0.000 0.434 84 G N 1.741 110.335 108.800 -0.344 0.000 2.638 84 G HA2 0.652 4.612 3.960 -0.001 0.000 0.302 84 G HA3 0.652 4.612 3.960 -0.001 0.000 0.302 84 G C -1.612 172.945 174.900 -0.571 0.000 1.365 84 G CA -0.585 44.124 45.100 -0.651 0.000 0.987 84 G HN 0.758 nan 8.290 nan 0.000 0.495 85 W N 1.112 122.250 121.300 -0.270 0.000 2.819 85 W HA 0.378 5.038 4.660 -0.001 0.000 0.337 85 W C -2.341 174.041 176.519 -0.228 0.000 1.077 85 W CA -2.427 54.810 57.345 -0.179 0.000 1.226 85 W CB 1.983 31.382 29.460 -0.101 0.000 1.419 85 W HN 0.302 nan 8.180 nan 0.000 0.502 86 P HA -0.051 nan 4.420 nan 0.000 0.257 86 P C 0.074 177.374 177.300 -0.000 0.000 1.162 86 P CA 0.696 63.787 63.100 -0.015 0.000 0.762 86 P CB 0.051 31.753 31.700 0.005 0.000 0.753 87 A N 6.382 129.183 122.820 -0.033 0.000 2.520 87 A HA 0.330 4.649 4.320 -0.001 0.000 0.245 87 A C -1.640 175.927 177.584 -0.029 0.000 1.072 87 A CA -0.804 51.219 52.037 -0.023 0.000 0.761 87 A CB -1.198 17.788 19.000 -0.023 0.000 1.004 87 A HN 0.413 nan 8.150 nan 0.000 0.499 88 P HA 0.311 nan 4.420 nan 0.000 0.271 88 P C -2.700 174.579 177.300 -0.035 0.000 1.233 88 P CA -1.165 61.907 63.100 -0.048 0.000 0.789 88 P CB -0.532 31.125 31.700 -0.072 0.000 0.951 89 P HA 0.288 nan 4.420 nan 0.000 0.279 89 P C 0.846 178.132 177.300 -0.024 0.000 1.239 89 P CA 0.469 63.555 63.100 -0.023 0.000 0.789 89 P CB 0.520 32.207 31.700 -0.020 0.000 0.933 90 G N 1.346 110.135 108.800 -0.018 0.000 2.339 90 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.209 90 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.209 90 G C 0.331 175.220 174.900 -0.018 0.000 1.015 90 G CA -0.039 45.050 45.100 -0.019 0.000 0.635 90 G HN 0.823 nan 8.290 nan 0.000 0.499 91 A N 1.143 123.951 122.820 -0.019 0.000 2.488 91 A HA 0.640 4.960 4.320 -0.001 0.000 0.249 91 A C 0.673 178.253 177.584 -0.008 0.000 1.083 91 A CA 0.194 52.222 52.037 -0.016 0.000 0.768 91 A CB 0.061 19.053 19.000 -0.013 0.000 1.017 91 A HN 0.522 nan 8.150 nan 0.000 0.496 92 R N 2.526 123.021 120.500 -0.008 0.000 2.248 92 R HA 0.247 4.586 4.340 -0.001 0.000 0.337 92 R C 0.111 176.414 176.300 0.005 0.000 1.085 92 R CA 0.027 56.124 56.100 -0.005 0.000 0.934 92 R CB 0.818 31.112 30.300 -0.011 0.000 1.034 92 R HN 0.640 nan 8.270 nan 0.000 0.465 93 S N 4.548 120.253 115.700 0.009 0.000 2.505 93 S HA 0.229 4.698 4.470 -0.001 0.000 0.276 93 S C 0.475 175.080 174.600 0.008 0.000 1.274 93 S CA -0.505 57.708 58.200 0.021 0.000 1.053 93 S CB 0.386 63.598 63.200 0.019 0.000 0.919 93 S HN 0.425 nan 8.310 nan 0.000 0.490 94 M N 2.954 122.565 119.600 0.017 0.000 2.219 94 M HA 0.317 4.796 4.480 -0.001 0.000 0.280 94 M C 0.510 176.774 176.300 -0.060 0.000 1.189 94 M CA -0.519 54.772 55.300 -0.017 0.000 1.010 94 M CB 1.155 33.762 32.600 0.011 0.000 1.422 94 M HN 0.647 nan 8.290 nan 0.000 0.504 95 T N 1.861 116.315 114.554 -0.167 0.000 2.841 95 T HA 0.501 4.850 4.350 -0.001 0.000 0.283 95 T C -2.667 171.922 174.700 -0.185 0.000 1.000 95 T CA -2.068 59.890 62.100 -0.237 0.000 0.977 95 T CB 1.479 70.100 68.868 -0.412 0.000 0.979 95 T HN 0.349 nan 8.240 nan 0.000 0.446 96 P HA 0.144 nan 4.420 nan 0.000 0.262 96 P C 0.257 177.576 177.300 0.032 0.000 1.199 96 P CA -0.302 62.781 63.100 -0.028 0.000 0.763 96 P CB -0.093 31.588 31.700 -0.032 0.000 0.790 97 C N 3.812 123.167 119.300 0.091 0.000 2.593 97 C HA 0.322 4.782 4.460 -0.001 0.000 0.409 97 C C 1.507 176.547 174.990 0.084 0.000 1.304 97 C CA 0.447 59.557 59.018 0.153 0.000 2.007 97 C CB -0.826 26.994 27.740 0.132 0.000 2.614 97 C HN 0.688 nan 8.230 nan 0.000 0.585 98 T N 3.432 118.038 114.554 0.087 0.000 2.986 98 T HA 0.009 4.358 4.350 -0.001 0.000 0.264 98 T C 1.627 176.351 174.700 0.040 0.000 0.964 98 T CA 0.671 62.803 62.100 0.053 0.000 0.895 98 T CB -0.219 68.679 68.868 0.049 0.000 1.163 98 T HN 0.980 nan 8.240 nan 0.000 0.517 99 C N 1.622 120.944 119.300 0.036 0.000 2.413 99 C HA 0.302 4.761 4.460 -0.001 0.000 0.276 99 C C 2.239 177.238 174.990 0.015 0.000 1.248 99 C CA 0.950 59.978 59.018 0.017 0.000 1.742 99 C CB -1.264 26.473 27.740 -0.005 0.000 2.017 99 C HN 0.710 nan 8.230 nan 0.000 0.481 100 G N 0.212 109.022 108.800 0.018 0.000 2.148 100 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.157 100 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.157 100 G C 0.186 175.095 174.900 0.014 0.000 1.012 100 G CA 0.609 45.720 45.100 0.019 0.000 0.677 100 G HN 1.083 nan 8.290 nan 0.000 0.506 101 S N -0.475 115.230 115.700 0.009 0.000 2.580 101 S HA 0.550 5.020 4.470 -0.001 0.000 0.261 101 S C 1.606 176.204 174.600 -0.003 0.000 1.366 101 S CA 1.173 59.374 58.200 0.002 0.000 0.996 101 S CB 0.815 64.016 63.200 0.003 0.000 0.902 101 S HN 0.973 nan 8.310 nan 0.000 0.566 102 S N 0.231 115.923 115.700 -0.015 0.000 2.628 102 S HA 0.212 4.682 4.470 -0.001 0.000 0.246 102 S C -0.945 173.619 174.600 -0.061 0.000 1.062 102 S CA -0.515 57.672 58.200 -0.020 0.000 1.028 102 S CB 0.024 63.217 63.200 -0.011 0.000 0.985 102 S HN 0.760 nan 8.310 nan 0.000 0.551 103 D N 2.647 122.999 120.400 -0.081 0.000 2.365 103 D HA 0.543 5.182 4.640 -0.001 0.000 0.237 103 D C -0.490 175.643 176.300 -0.277 0.000 1.190 103 D CA -0.006 53.888 54.000 -0.176 0.000 0.867 103 D CB 0.652 41.391 40.800 -0.101 0.000 1.050 103 D HN 0.240 nan 8.370 nan 0.000 0.491 104 L N 1.535 122.511 121.223 -0.411 0.000 2.319 104 L HA 0.569 4.909 4.340 -0.001 0.000 0.267 104 L C -0.863 175.589 176.870 -0.698 0.000 1.011 104 L CA -1.275 53.340 54.840 -0.376 0.000 0.818 104 L CB 1.185 43.087 42.059 -0.263 0.000 1.316 104 L HN 0.262 nan 8.230 nan 0.000 0.432 105 Y N 1.344 121.597 120.300 -0.079 0.000 2.338 105 Y HA 0.434 4.984 4.550 -0.001 0.000 0.333 105 Y C -0.460 175.389 175.900 -0.085 0.000 0.968 105 Y CA -0.677 57.384 58.100 -0.065 0.000 1.123 105 Y CB 1.929 40.365 38.460 -0.040 0.000 1.165 105 Y HN 0.265 nan 8.280 nan 0.000 0.452 106 L N 4.748 125.972 121.223 0.001 0.000 2.290 106 L HA 0.568 4.907 4.340 -0.001 0.000 0.284 106 L C -0.840 176.027 176.870 -0.005 0.000 1.078 106 L CA -0.446 54.360 54.840 -0.057 0.000 0.815 106 L CB 0.783 42.743 42.059 -0.165 0.000 1.162 106 L HN 0.428 nan 8.230 nan 0.000 0.435 107 V N 4.812 124.719 119.914 -0.012 0.000 2.350 107 V HA 0.439 4.558 4.120 -0.001 0.000 0.276 107 V C 0.632 176.702 176.094 -0.039 0.000 1.028 107 V CA -0.288 62.011 62.300 -0.002 0.000 0.860 107 V CB 0.951 32.778 31.823 0.007 0.000 0.990 107 V HN 0.953 nan 8.190 nan 0.000 0.453 108 T N 2.046 116.564 114.554 -0.060 0.000 2.862 108 T HA 0.316 4.665 4.350 -0.001 0.000 0.276 108 T C 1.132 175.728 174.700 -0.174 0.000 0.974 108 T CA -0.549 61.457 62.100 -0.157 0.000 0.966 108 T CB 1.226 69.933 68.868 -0.270 0.000 1.072 108 T HN 0.520 nan 8.240 nan 0.000 0.538 109 R N -0.526 119.788 120.500 -0.310 0.000 2.152 109 R HA -0.109 4.230 4.340 -0.001 0.000 0.232 109 R C 1.212 177.350 176.300 -0.269 0.000 1.117 109 R CA 1.140 57.059 56.100 -0.300 0.000 0.981 109 R CB -0.330 29.746 30.300 -0.373 0.000 0.870 109 R HN 0.700 nan 8.270 nan 0.000 0.451 110 H N -0.608 118.422 119.070 -0.066 0.000 2.524 110 H HA 0.238 4.794 4.556 -0.001 0.000 0.280 110 H C 0.816 176.155 175.328 0.018 0.000 1.018 110 H CA 0.574 56.610 56.048 -0.020 0.000 1.165 110 H CB 0.659 30.411 29.762 -0.016 0.000 1.411 110 H HN 0.320 nan 8.280 nan 0.000 0.569 111 A N 0.777 123.644 122.820 0.078 0.000 2.905 111 A HA -0.201 4.118 4.320 -0.001 0.000 0.260 111 A C -0.114 177.532 177.584 0.103 0.000 1.398 111 A CA 0.733 52.813 52.037 0.071 0.000 0.840 111 A CB -1.858 17.193 19.000 0.086 0.000 1.059 111 A HN 0.367 nan 8.150 nan 0.000 0.647 112 D N -0.384 120.100 120.400 0.139 0.000 2.382 112 D HA 0.403 5.042 4.640 -0.001 0.000 0.245 112 D C 0.179 176.545 176.300 0.111 0.000 1.120 112 D CA 0.294 54.387 54.000 0.155 0.000 0.890 112 D CB 1.356 42.330 40.800 0.291 0.000 1.201 112 D HN 0.243 nan 8.370 nan 0.000 0.433 113 V N 4.232 124.206 119.914 0.099 0.000 2.311 113 V HA 0.279 4.399 4.120 -0.001 0.000 0.275 113 V C 0.442 176.628 176.094 0.154 0.000 1.022 113 V CA -0.656 61.704 62.300 0.100 0.000 0.830 113 V CB 0.523 32.368 31.823 0.037 0.000 1.012 113 V HN 0.333 nan 8.190 nan 0.000 0.452 114 I N 3.474 124.141 120.570 0.161 0.000 2.493 114 I HA 0.726 4.895 4.170 -0.001 0.000 0.298 114 I C -2.617 173.558 176.117 0.097 0.000 0.998 114 I CA -2.808 58.573 61.300 0.134 0.000 1.137 114 I CB 2.715 40.770 38.000 0.092 0.000 1.310 114 I HN 0.294 nan 8.210 nan 0.000 0.445 115 P HA 0.201 nan 4.420 nan 0.000 0.276 115 P C -0.713 176.472 177.300 -0.192 0.000 1.243 115 P CA -0.078 62.926 63.100 -0.161 0.000 0.768 115 P CB 1.585 33.248 31.700 -0.062 0.000 0.856 116 V N 4.642 124.375 119.914 -0.302 0.000 2.604 116 V HA 0.427 4.546 4.120 -0.001 0.000 0.305 116 V C 0.359 176.348 176.094 -0.175 0.000 1.043 116 V CA -0.842 61.349 62.300 -0.183 0.000 0.888 116 V CB 2.240 33.965 31.823 -0.163 0.000 0.995 116 V HN 0.421 nan 8.190 nan 0.000 0.429 117 R N 3.502 123.948 120.500 -0.090 0.000 2.207 117 R HA 0.422 4.761 4.340 -0.001 0.000 0.334 117 R C -0.200 176.096 176.300 -0.008 0.000 1.013 117 R CA -0.496 55.569 56.100 -0.059 0.000 0.858 117 R CB 0.371 30.651 30.300 -0.034 0.000 1.094 117 R HN 0.739 nan 8.270 nan 0.000 0.457 118 R N 3.442 123.943 120.500 0.001 0.000 2.401 118 R HA 0.141 4.480 4.340 -0.001 0.000 0.299 118 R C 0.050 176.389 176.300 0.064 0.000 1.064 118 R CA 0.407 56.553 56.100 0.076 0.000 1.000 118 R CB 0.575 30.930 30.300 0.091 0.000 0.973 118 R HN 0.762 nan 8.270 nan 0.000 0.438 119 R N 2.595 123.144 120.500 0.082 0.000 2.250 119 R HA 0.248 4.588 4.340 -0.001 0.000 0.194 119 R C 0.409 176.726 176.300 0.029 0.000 0.927 119 R CA 0.428 56.555 56.100 0.045 0.000 1.052 119 R CB 1.312 31.634 30.300 0.038 0.000 1.055 119 R HN 0.787 nan 8.270 nan 0.000 0.537 120 G N -0.443 108.374 108.800 0.028 0.000 2.749 120 G HA2 0.091 4.050 3.960 -0.001 0.000 0.300 120 G HA3 0.091 4.050 3.960 -0.001 0.000 0.300 120 G C -0.697 174.183 174.900 -0.034 0.000 1.352 120 G CA -0.468 44.623 45.100 -0.015 0.000 0.789 120 G HN -0.205 nan 8.290 nan 0.000 0.509 121 D N -0.122 120.231 120.400 -0.079 0.000 2.178 121 D HA -0.086 4.554 4.640 -0.001 0.000 0.201 121 D C 2.258 178.384 176.300 -0.290 0.000 0.980 121 D CA 2.107 56.051 54.000 -0.093 0.000 0.842 121 D CB 0.186 40.930 40.800 -0.092 0.000 0.948 121 D HN 0.402 nan 8.370 nan 0.000 0.472 122 S N -1.586 113.806 115.700 -0.513 0.000 2.819 122 S HA 0.229 4.699 4.470 -0.001 0.000 0.249 122 S C 0.504 174.492 174.600 -1.021 0.000 1.030 122 S CA -0.668 56.870 58.200 -1.102 0.000 1.052 122 S CB 1.328 64.200 63.200 -0.547 0.000 1.017 122 S HN -0.055 nan 8.310 nan 0.000 0.576 123 R N -0.025 120.212 120.500 -0.438 0.000 2.803 123 R HA 0.734 5.073 4.340 -0.001 0.000 0.276 123 R C -0.841 175.613 176.300 0.257 0.000 0.978 123 R CA -0.333 55.740 56.100 -0.046 0.000 0.939 123 R CB 1.907 32.190 30.300 -0.028 0.000 1.179 123 R HN 0.362 nan 8.270 nan 0.000 0.472 124 G N 0.385 109.361 108.800 0.293 0.000 2.733 124 G HA2 0.320 4.280 3.960 -0.001 0.000 0.297 124 G HA3 0.320 4.280 3.960 -0.001 0.000 0.297 124 G C -1.329 173.640 174.900 0.114 0.000 1.422 124 G CA -0.541 44.682 45.100 0.205 0.000 0.942 124 G HN 0.551 nan 8.290 nan 0.000 0.510 125 S N 0.785 116.519 115.700 0.056 0.000 2.565 125 S HA 0.621 5.090 4.470 -0.001 0.000 0.290 125 S C -0.226 174.379 174.600 0.007 0.000 1.150 125 S CA -0.751 57.470 58.200 0.036 0.000 1.058 125 S CB 1.468 64.682 63.200 0.022 0.000 1.032 125 S HN 0.426 nan 8.310 nan 0.000 0.510 126 L N 3.632 124.860 121.223 0.008 0.000 2.500 126 L HA 0.200 4.539 4.340 -0.001 0.000 0.272 126 L C 1.394 178.254 176.870 -0.016 0.000 1.149 126 L CA 0.128 54.961 54.840 -0.012 0.000 0.897 126 L CB -0.580 41.478 42.059 -0.002 0.000 1.178 126 L HN 0.853 nan 8.230 nan 0.000 0.473 127 L N 1.247 122.452 121.223 -0.030 0.000 2.081 127 L HA -0.181 4.158 4.340 -0.001 0.000 0.212 127 L C 0.745 177.604 176.870 -0.018 0.000 1.080 127 L CA 1.143 55.968 54.840 -0.025 0.000 0.754 127 L CB -0.191 41.847 42.059 -0.036 0.000 0.893 127 L HN 0.581 nan 8.230 nan 0.000 0.433 128 S N -1.188 114.499 115.700 -0.021 0.000 2.552 128 S HA 0.409 4.879 4.470 -0.001 0.000 0.314 128 S C -2.264 172.320 174.600 -0.027 0.000 1.099 128 S CA -1.080 57.106 58.200 -0.024 0.000 1.070 128 S CB 1.896 65.077 63.200 -0.031 0.000 0.998 128 S HN -0.141 nan 8.310 nan 0.000 0.474 129 P HA 0.351 nan 4.420 nan 0.000 0.267 129 P C -0.433 176.848 177.300 -0.031 0.000 1.200 129 P CA -0.217 62.876 63.100 -0.011 0.000 0.772 129 P CB 0.547 32.245 31.700 -0.003 0.000 0.855 130 R N 2.674 123.167 120.500 -0.011 0.000 2.837 130 R HA 0.554 4.894 4.340 -0.001 0.000 0.271 130 R C -2.580 173.744 176.300 0.040 0.000 0.993 130 R CA -2.258 53.820 56.100 -0.038 0.000 0.931 130 R CB 0.845 31.094 30.300 -0.085 0.000 1.206 130 R HN 0.246 nan 8.270 nan 0.000 0.474 131 P HA -0.085 nan 4.420 nan 0.000 0.265 131 P C 0.670 178.068 177.300 0.164 0.000 1.193 131 P CA 0.062 63.221 63.100 0.097 0.000 0.765 131 P CB 0.707 32.463 31.700 0.095 0.000 0.823 132 V N 3.257 123.254 119.914 0.137 0.000 2.380 132 V HA -0.278 3.841 4.120 -0.001 0.000 0.251 132 V C 1.994 178.193 176.094 0.174 0.000 1.063 132 V CA 2.929 65.323 62.300 0.156 0.000 1.055 132 V CB -1.212 30.683 31.823 0.121 0.000 0.657 132 V HN 0.725 nan 8.190 nan 0.000 0.455 133 S N -1.115 114.682 115.700 0.162 0.000 2.469 133 S HA -0.259 4.211 4.470 -0.001 0.000 0.238 133 S C 1.895 176.618 174.600 0.206 0.000 0.998 133 S CA 1.621 59.915 58.200 0.157 0.000 0.957 133 S CB -0.837 62.442 63.200 0.132 0.000 0.764 133 S HN 0.881 nan 8.310 nan 0.000 0.514 134 Y N 0.663 121.034 120.300 0.119 0.000 2.544 134 Y HA 0.395 4.944 4.550 -0.001 0.000 0.286 134 Y C 1.543 177.534 175.900 0.151 0.000 1.141 134 Y CA 0.217 58.411 58.100 0.157 0.000 1.299 134 Y CB 0.004 38.527 38.460 0.105 0.000 1.030 134 Y HN 0.236 nan 8.280 nan 0.000 0.543 135 L N 0.284 121.533 121.223 0.043 0.000 2.515 135 L HA 0.145 4.484 4.340 -0.001 0.000 0.223 135 L C 0.520 177.456 176.870 0.110 0.000 1.079 135 L CA 0.415 55.261 54.840 0.010 0.000 0.857 135 L CB -0.542 41.623 42.059 0.177 0.000 1.050 135 L HN -0.186 nan 8.230 nan 0.000 0.476 136 K N 0.996 121.463 120.400 0.112 0.000 2.473 136 K HA 0.213 4.532 4.320 -0.001 0.000 0.277 136 K C 1.219 177.857 176.600 0.063 0.000 1.052 136 K CA 0.928 57.282 56.287 0.111 0.000 1.114 136 K CB -0.541 32.022 32.500 0.104 0.000 0.869 136 K HN 0.364 nan 8.250 nan 0.000 0.481 137 G N 2.102 110.965 108.800 0.105 0.000 2.176 137 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.232 137 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.232 137 G C 0.823 175.761 174.900 0.062 0.000 0.986 137 G CA 0.389 45.536 45.100 0.077 0.000 0.643 137 G HN 0.495 nan 8.290 nan 0.000 0.522 138 S N 0.245 116.019 115.700 0.124 0.000 2.524 138 S HA 0.382 4.852 4.470 -0.001 0.000 0.215 138 S C 1.280 176.126 174.600 0.411 0.000 0.986 138 S CA 0.546 58.854 58.200 0.179 0.000 0.911 138 S CB 0.354 63.601 63.200 0.078 0.000 0.805 138 S HN 0.566 nan 8.310 nan 0.000 0.501 139 S N 0.962 116.859 115.700 0.328 0.000 2.558 139 S HA 0.348 4.817 4.470 -0.001 0.000 0.291 139 S C 1.499 176.210 174.600 0.186 0.000 1.306 139 S CA 0.853 59.124 58.200 0.118 0.000 1.056 139 S CB 0.430 63.654 63.200 0.039 0.000 0.836 139 S HN 0.709 nan 8.310 nan 0.000 0.504 140 G N 2.077 110.963 108.800 0.143 0.000 2.267 140 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.257 140 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.257 140 G C 0.455 175.483 174.900 0.213 0.000 0.998 140 G CA 0.031 45.248 45.100 0.195 0.000 0.620 140 G HN 1.160 nan 8.290 nan 0.000 0.529 141 G N 1.235 110.183 108.800 0.247 0.000 2.594 141 G HA2 0.538 4.498 3.960 -0.001 0.000 0.243 141 G HA3 0.538 4.498 3.960 -0.001 0.000 0.243 141 G C -1.755 173.239 174.900 0.156 0.000 1.229 141 G CA -0.065 45.139 45.100 0.173 0.000 0.843 141 G HN 0.381 nan 8.290 nan 0.000 0.578 142 P HA 0.270 nan 4.420 nan 0.000 0.279 142 P C -0.722 176.576 177.300 -0.003 0.000 1.239 142 P CA -0.468 62.661 63.100 0.049 0.000 0.789 142 P CB 1.496 33.221 31.700 0.042 0.000 0.933 143 L N 3.602 124.780 121.223 -0.075 0.000 2.275 143 L HA 0.364 4.703 4.340 -0.001 0.000 0.288 143 L C 0.172 176.976 176.870 -0.109 0.000 1.046 143 L CA -0.482 54.251 54.840 -0.178 0.000 0.805 143 L CB 0.740 42.507 42.059 -0.487 0.000 1.193 143 L HN 0.233 nan 8.230 nan 0.000 0.426 144 L N 2.732 123.931 121.223 -0.040 0.000 2.362 144 L HA 0.517 4.856 4.340 -0.001 0.000 0.271 144 L C -0.302 176.613 176.870 0.075 0.000 1.002 144 L CA -0.265 54.600 54.840 0.043 0.000 0.818 144 L CB 1.821 43.937 42.059 0.095 0.000 1.298 144 L HN 0.631 nan 8.230 nan 0.000 0.420 145 C N 3.379 122.721 119.300 0.069 0.000 2.563 145 C HA 0.260 4.720 4.460 -0.001 0.000 0.358 145 C C -0.836 174.227 174.990 0.121 0.000 1.336 145 C CA -0.547 58.518 59.018 0.077 0.000 2.454 145 C CB 0.657 28.411 27.740 0.024 0.000 2.448 145 C HN 0.704 nan 8.230 nan 0.000 0.670 146 P HA -0.078 nan 4.420 nan 0.000 0.221 146 P C 1.378 178.662 177.300 -0.027 0.000 1.150 146 P CA 1.561 64.716 63.100 0.093 0.000 0.800 146 P CB -0.126 31.637 31.700 0.105 0.000 0.787 147 S N -1.810 113.841 115.700 -0.081 0.000 2.561 147 S HA 0.178 4.647 4.470 -0.001 0.000 0.225 147 S C 1.671 176.191 174.600 -0.133 0.000 0.977 147 S CA 0.756 58.850 58.200 -0.175 0.000 0.926 147 S CB -1.225 61.751 63.200 -0.373 0.000 0.769 147 S HN 0.280 nan 8.310 nan 0.000 0.533 148 G N 0.341 109.125 108.800 -0.026 0.000 2.176 148 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.232 148 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.232 148 G C -0.065 174.958 174.900 0.205 0.000 0.986 148 G CA 0.018 45.161 45.100 0.073 0.000 0.643 148 G HN 0.721 nan 8.290 nan 0.000 0.522 149 H N -0.426 118.651 119.070 0.013 0.000 2.505 149 H HA 0.489 5.044 4.556 -0.001 0.000 0.351 149 H C 0.198 175.528 175.328 0.004 0.000 1.151 149 H CA -0.600 55.454 56.048 0.010 0.000 1.339 149 H CB 1.757 31.525 29.762 0.009 0.000 1.483 149 H HN 0.099 nan 8.280 nan 0.000 0.558 150 V N 2.835 122.816 119.914 0.111 0.000 2.509 150 V HA -0.019 4.100 4.120 -0.001 0.000 0.284 150 V C 1.228 177.332 176.094 0.018 0.000 1.047 150 V CA -0.168 62.156 62.300 0.040 0.000 0.952 150 V CB 1.338 33.170 31.823 0.015 0.000 0.988 150 V HN 0.749 nan 8.190 nan 0.000 0.469 151 V N 0.970 120.873 119.914 -0.019 0.000 3.523 151 V HA 0.768 4.888 4.120 -0.001 0.000 0.255 151 V C 0.657 176.758 176.094 0.012 0.000 1.226 151 V CA 0.968 63.261 62.300 -0.011 0.000 1.092 151 V CB 0.169 31.968 31.823 -0.040 0.000 0.817 151 V HN 1.079 nan 8.190 nan 0.000 0.458 152 G N -0.550 108.226 108.800 -0.040 0.000 2.441 152 G HA2 0.612 4.571 3.960 -0.001 0.000 0.294 152 G HA3 0.612 4.571 3.960 -0.001 0.000 0.294 152 G C -2.128 172.794 174.900 0.037 0.000 1.393 152 G CA -0.606 44.537 45.100 0.071 0.000 0.796 152 G HN 0.155 nan 8.290 nan 0.000 0.494 153 I N 0.425 121.085 120.570 0.150 0.000 2.466 153 I HA 0.415 4.584 4.170 -0.001 0.000 0.289 153 I C -0.631 175.640 176.117 0.255 0.000 1.026 153 I CA -0.793 60.596 61.300 0.148 0.000 1.078 153 I CB 1.996 40.052 38.000 0.093 0.000 1.249 153 I HN 0.507 nan 8.210 nan 0.000 0.429 154 F N 7.237 127.247 119.950 0.100 0.000 2.578 154 F HA 0.186 4.712 4.527 -0.001 0.000 0.376 154 F C 0.985 176.880 175.800 0.157 0.000 1.085 154 F CA 0.534 58.614 58.000 0.133 0.000 1.260 154 F CB 0.470 39.520 39.000 0.084 0.000 1.095 154 F HN 0.544 nan 8.300 nan 0.000 0.573 155 R N 3.632 123.841 120.500 -0.486 0.000 2.610 155 R HA 0.635 4.975 4.340 -0.001 0.000 0.171 155 R C -0.889 175.087 176.300 -0.539 0.000 0.892 155 R CA 0.503 56.383 56.100 -0.366 0.000 1.086 155 R CB 0.268 30.538 30.300 -0.051 0.000 1.320 155 R HN 0.667 nan 8.270 nan 0.000 0.582 156 A N 0.508 123.098 122.820 -0.382 0.000 2.475 156 A HA 0.793 5.113 4.320 -0.001 0.000 0.301 156 A C -1.437 176.203 177.584 0.093 0.000 1.059 156 A CA -0.540 51.376 52.037 -0.203 0.000 0.710 156 A CB 1.795 20.729 19.000 -0.109 0.000 1.288 156 A HN 0.395 nan 8.150 nan 0.000 0.408 157 A N 0.688 123.611 122.820 0.170 0.000 2.289 157 A HA 0.574 4.894 4.320 -0.001 0.000 0.298 157 A C -0.012 177.655 177.584 0.139 0.000 1.208 157 A CA -0.200 51.996 52.037 0.265 0.000 0.845 157 A CB 0.449 19.607 19.000 0.263 0.000 1.125 157 A HN 2.087 nan 8.150 nan 0.000 0.517 158 V N 4.231 124.224 119.914 0.132 0.000 2.348 158 V HA 0.598 4.717 4.120 -0.001 0.000 0.270 158 V C -0.274 175.863 176.094 0.071 0.000 1.037 158 V CA -0.434 61.913 62.300 0.079 0.000 0.872 158 V CB -0.515 31.344 31.823 0.059 0.000 1.002 158 V HN 1.065 nan 8.190 nan 0.000 0.464 159 C N 3.542 122.877 119.300 0.057 0.000 2.971 159 C HA 0.909 5.368 4.460 -0.001 0.000 0.310 159 C C 0.014 175.026 174.990 0.037 0.000 1.285 159 C CA -0.596 58.453 59.018 0.052 0.000 1.593 159 C CB 1.363 29.140 27.740 0.061 0.000 2.076 159 C HN 0.839 nan 8.230 nan 0.000 0.472 160 T N 0.609 115.183 114.554 0.033 0.000 2.971 160 T HA 0.569 4.918 4.350 -0.001 0.000 0.304 160 T C -0.274 174.441 174.700 0.026 0.000 1.038 160 T CA -0.575 61.541 62.100 0.026 0.000 1.007 160 T CB 1.024 69.904 68.868 0.020 0.000 1.055 160 T HN 0.826 nan 8.240 nan 0.000 0.451 161 R N 1.630 122.144 120.500 0.024 0.000 3.525 161 R HA -0.212 4.128 4.340 -0.001 0.000 0.276 161 R C 1.137 177.455 176.300 0.029 0.000 1.116 161 R CA 0.862 56.976 56.100 0.023 0.000 0.745 161 R CB -2.022 28.289 30.300 0.019 0.000 1.185 161 R HN 1.322 nan 8.270 nan 0.000 0.454 162 G N -1.503 107.319 108.800 0.036 0.000 2.175 162 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.244 162 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.244 162 G C 0.012 174.944 174.900 0.053 0.000 0.982 162 G CA 0.064 45.191 45.100 0.046 0.000 0.641 162 G HN 0.913 nan 8.290 nan 0.000 0.527 163 V N -0.422 119.519 119.914 0.046 0.000 2.555 163 V HA 0.912 5.031 4.120 -0.001 0.000 0.302 163 V C 0.190 176.317 176.094 0.055 0.000 1.038 163 V CA 0.003 62.331 62.300 0.047 0.000 0.887 163 V CB 1.675 33.516 31.823 0.030 0.000 0.991 163 V HN 1.721 nan 8.190 nan 0.000 0.434 164 A N 5.127 127.989 122.820 0.069 0.000 2.276 164 A HA 0.635 4.954 4.320 -0.001 0.000 0.300 164 A C 0.553 178.172 177.584 0.060 0.000 1.235 164 A CA -0.507 51.579 52.037 0.082 0.000 0.867 164 A CB 0.620 19.689 19.000 0.117 0.000 1.137 164 A HN 0.986 nan 8.150 nan 0.000 0.527 165 K N 1.080 121.514 120.400 0.057 0.000 2.391 165 K HA 0.450 4.770 4.320 -0.001 0.000 0.197 165 K C 0.328 176.957 176.600 0.048 0.000 1.087 165 K CA 0.860 57.171 56.287 0.041 0.000 1.012 165 K CB 0.886 33.405 32.500 0.033 0.000 0.925 165 K HN 0.798 nan 8.250 nan 0.000 0.547 166 A N 0.839 123.702 122.820 0.072 0.000 2.581 166 A HA 0.622 4.941 4.320 -0.001 0.000 0.290 166 A C -1.495 176.174 177.584 0.140 0.000 1.119 166 A CA -0.706 51.383 52.037 0.087 0.000 0.670 166 A CB 1.370 20.412 19.000 0.070 0.000 1.280 166 A HN -0.059 nan 8.150 nan 0.000 0.425 167 V N -1.567 118.459 119.914 0.187 0.000 2.925 167 V HA 0.768 4.888 4.120 -0.001 0.000 0.311 167 V C -1.149 175.135 176.094 0.317 0.000 1.104 167 V CA -0.686 61.806 62.300 0.319 0.000 0.954 167 V CB 2.024 34.055 31.823 0.347 0.000 1.022 167 V HN 0.871 nan 8.190 nan 0.000 0.427 168 D N 2.591 123.169 120.400 0.298 0.000 2.192 168 D HA 0.651 5.290 4.640 -0.001 0.000 0.246 168 D C -1.222 175.243 176.300 0.276 0.000 1.042 168 D CA -0.112 53.986 54.000 0.164 0.000 0.847 168 D CB 2.135 42.958 40.800 0.038 0.000 1.186 168 D HN 0.653 nan 8.370 nan 0.000 0.461 169 F N 0.978 120.980 119.950 0.087 0.000 2.629 169 F HA 0.599 5.126 4.527 -0.001 0.000 0.316 169 F C -1.318 174.498 175.800 0.027 0.000 1.081 169 F CA -1.199 56.851 58.000 0.083 0.000 0.954 169 F CB 0.733 39.813 39.000 0.134 0.000 1.337 169 F HN 0.070 nan 8.300 nan 0.000 0.474 170 I N 3.946 124.653 120.570 0.229 0.000 2.307 170 I HA 0.331 4.500 4.170 -0.001 0.000 0.289 170 I C -2.242 173.968 176.117 0.155 0.000 1.021 170 I CA -2.146 59.197 61.300 0.073 0.000 1.224 170 I CB 1.364 39.380 38.000 0.027 0.000 1.376 170 I HN 0.343 nan 8.210 nan 0.000 0.470 171 P HA -0.047 nan 4.420 nan 0.000 0.271 171 P C 0.860 178.159 177.300 -0.002 0.000 1.216 171 P CA 0.006 63.184 63.100 0.130 0.000 0.776 171 P CB 1.830 33.544 31.700 0.024 0.000 0.881 172 V N 2.533 122.439 119.914 -0.012 0.000 2.490 172 V HA -0.259 3.860 4.120 -0.001 0.000 0.250 172 V C 2.015 178.012 176.094 -0.162 0.000 1.061 172 V CA 2.116 64.336 62.300 -0.133 0.000 1.064 172 V CB -1.177 30.590 31.823 -0.093 0.000 0.670 172 V HN 0.408 nan 8.190 nan 0.000 0.461 173 E N 0.816 120.964 120.200 -0.086 0.000 2.108 173 E HA -0.232 4.118 4.350 -0.001 0.000 0.203 173 E C 2.369 178.896 176.600 -0.121 0.000 1.022 173 E CA 2.049 58.400 56.400 -0.081 0.000 0.823 173 E CB -0.818 28.856 29.700 -0.043 0.000 0.744 173 E HN 0.650 nan 8.360 nan 0.000 0.456 174 S N -0.320 115.293 115.700 -0.145 0.000 2.465 174 S HA -0.076 4.393 4.470 -0.001 0.000 0.241 174 S C 0.937 175.348 174.600 -0.314 0.000 1.000 174 S CA 0.674 58.778 58.200 -0.161 0.000 0.964 174 S CB -0.121 62.998 63.200 -0.133 0.000 0.763 174 S HN 0.181 nan 8.310 nan 0.000 0.512 175 M N 0.000 119.307 119.600 -0.489 0.000 2.572 175 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 175 M CA 0.000 54.738 55.300 -0.937 0.000 0.988 175 M CB 0.000 31.805 32.600 -1.325 0.000 1.302 175 M HN 0.000 nan 8.290 nan 0.000 0.411