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 2g6y_1_A DATA FIRST_RESID 3 DATA SEQUENCE AMEIECRITG TLNGVEFELV GGGEGTPEQG RMTNKMKSTK GALTFSPYLL DATA SEQUENCE SHVMXXXFYH FGTYPSGYEN PFLHAINNGG YTNTRIEKYE DGGVLHVSFS DATA SEQUENCE YRYEAGRVIG DFKVMGTGFP EDSVIFTDKI IRSNATVEHL HPMGDNDLDG DATA SEQUENCE SFTRTFSLRD GGYYSSVVDS HMHFKSAIHP SILQNGGPMF AFRRVEEDHS DATA SEQUENCE NTELGIVEYQ HAFKTP 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.640 177.584 0.093 0.000 1.274 3 A CA 0.000 52.084 52.037 0.078 0.000 0.836 3 A CB 0.000 19.020 19.000 0.033 0.000 0.831 4 M N 1.377 121.074 119.600 0.162 0.000 2.233 4 M HA 0.327 4.807 4.480 -0.001 0.000 0.355 4 M C -0.000 176.348 176.300 0.080 0.000 1.191 4 M CA -0.065 55.339 55.300 0.172 0.000 1.101 4 M CB 1.253 34.050 32.600 0.327 0.000 1.592 4 M HN 0.762 nan 8.290 nan 0.000 0.461 5 E N 2.608 122.834 120.200 0.044 0.000 2.366 5 E HA 0.389 4.738 4.350 -0.001 0.000 0.266 5 E C -1.023 175.554 176.600 -0.039 0.000 1.051 5 E CA -0.013 56.376 56.400 -0.019 0.000 0.884 5 E CB 1.132 30.827 29.700 -0.009 0.000 1.006 5 E HN 0.481 nan 8.360 nan 0.000 0.417 6 I N 2.068 122.552 120.570 -0.143 0.000 2.465 6 I HA 0.248 4.417 4.170 -0.001 0.000 0.291 6 I C -0.232 175.791 176.117 -0.158 0.000 1.014 6 I CA -0.471 60.687 61.300 -0.236 0.000 1.093 6 I CB 1.690 39.363 38.000 -0.545 0.000 1.267 6 I HN 0.412 nan 8.210 nan 0.000 0.431 7 E N 4.382 124.532 120.200 -0.084 0.000 2.256 7 E HA 0.604 4.953 4.350 -0.001 0.000 0.267 7 E C -1.620 174.978 176.600 -0.003 0.000 0.892 7 E CA -0.689 55.683 56.400 -0.047 0.000 0.775 7 E CB 2.910 32.591 29.700 -0.033 0.000 1.207 7 E HN 0.523 nan 8.360 nan 0.000 0.420 8 C N 2.588 121.869 119.300 -0.032 0.000 2.782 8 C HA 0.580 5.039 4.460 -0.001 0.000 0.328 8 C C -1.360 173.544 174.990 -0.144 0.000 1.145 8 C CA -0.507 58.462 59.018 -0.080 0.000 1.358 8 C CB 1.042 28.828 27.740 0.077 0.000 1.841 8 C HN 0.918 nan 8.230 nan 0.000 0.477 9 R N 4.840 125.181 120.500 -0.266 0.000 2.621 9 R HA 0.828 5.167 4.340 -0.001 0.000 0.292 9 R C -1.651 174.521 176.300 -0.214 0.000 0.969 9 R CA -0.565 55.424 56.100 -0.185 0.000 0.887 9 R CB 1.168 31.375 30.300 -0.155 0.000 1.180 9 R HN 0.800 nan 8.270 nan 0.000 0.450 10 I N 3.624 124.152 120.570 -0.070 0.000 2.418 10 I HA 0.305 4.474 4.170 -0.001 0.000 0.287 10 I C -0.379 175.717 176.117 -0.035 0.000 1.008 10 I CA -0.648 60.660 61.300 0.013 0.000 1.104 10 I CB 2.279 40.387 38.000 0.180 0.000 1.264 10 I HN 0.708 nan 8.210 nan 0.000 0.438 11 T N 1.807 116.280 114.554 -0.134 0.000 2.893 11 T HA 0.944 5.293 4.350 -0.001 0.000 0.291 11 T C -0.276 174.144 174.700 -0.467 0.000 1.028 11 T CA -0.787 61.145 62.100 -0.281 0.000 0.995 11 T CB 2.350 71.099 68.868 -0.199 0.000 1.051 11 T HN 0.895 nan 8.240 nan 0.000 0.470 12 G N 0.843 109.128 108.800 -0.858 0.000 2.428 12 G HA2 0.655 4.614 3.960 -0.001 0.000 0.304 12 G HA3 0.655 4.614 3.960 -0.001 0.000 0.304 12 G C -0.994 173.434 174.900 -0.786 0.000 1.303 12 G CA -0.279 44.323 45.100 -0.829 0.000 0.825 12 G HN 1.346 nan 8.290 nan 0.000 0.484 13 T N -2.213 112.177 114.554 -0.273 0.000 2.909 13 T HA 0.735 5.084 4.350 -0.001 0.000 0.299 13 T C -1.207 173.658 174.700 0.274 0.000 1.073 13 T CA -0.640 61.490 62.100 0.050 0.000 0.999 13 T CB 2.100 70.983 68.868 0.025 0.000 1.098 13 T HN 1.035 nan 8.240 nan 0.000 0.477 14 L N 2.529 123.932 121.223 0.300 0.000 2.404 14 L HA 0.547 4.886 4.340 -0.001 0.000 0.272 14 L C -0.515 176.446 176.870 0.153 0.000 0.980 14 L CA -0.388 54.510 54.840 0.097 0.000 0.836 14 L CB 1.096 42.937 42.059 -0.362 0.000 1.238 14 L HN 0.855 nan 8.230 nan 0.000 0.408 15 N N 3.910 122.719 118.700 0.180 0.000 2.721 15 N HA -0.217 4.522 4.740 -0.001 0.000 0.249 15 N C 0.818 176.400 175.510 0.120 0.000 1.072 15 N CA 1.531 54.689 53.050 0.180 0.000 0.710 15 N CB -1.043 37.585 38.487 0.235 0.000 0.993 15 N HN 1.137 nan 8.380 nan 0.000 0.547 16 G N -3.451 105.414 108.800 0.108 0.000 2.234 16 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.235 16 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.235 16 G C -0.033 174.919 174.900 0.086 0.000 0.997 16 G CA 0.099 45.246 45.100 0.077 0.000 0.623 16 G HN 0.531 nan 8.290 nan 0.000 0.514 17 V N 2.234 122.229 119.914 0.135 0.000 2.385 17 V HA 0.408 4.527 4.120 -0.001 0.000 0.269 17 V C 0.600 176.827 176.094 0.221 0.000 1.043 17 V CA -0.511 61.884 62.300 0.158 0.000 0.906 17 V CB 1.377 33.308 31.823 0.180 0.000 0.995 17 V HN 0.404 nan 8.190 nan 0.000 0.467 18 E N 4.648 124.930 120.200 0.137 0.000 2.373 18 E HA 0.463 4.812 4.350 -0.001 0.000 0.267 18 E C -0.768 175.955 176.600 0.204 0.000 1.032 18 E CA -0.024 56.426 56.400 0.082 0.000 0.889 18 E CB 0.913 30.618 29.700 0.008 0.000 0.984 18 E HN 0.619 nan 8.360 nan 0.000 0.425 19 F N -0.372 119.628 119.950 0.084 0.000 2.613 19 F HA 0.658 5.184 4.527 -0.002 0.000 0.314 19 F C -0.828 175.001 175.800 0.048 0.000 1.075 19 F CA -1.093 56.955 58.000 0.081 0.000 0.945 19 F CB 1.644 40.744 39.000 0.167 0.000 1.310 19 F HN 0.323 nan 8.300 nan 0.000 0.467 20 E N 2.238 122.541 120.200 0.172 0.000 2.321 20 E HA 0.619 4.968 4.350 -0.001 0.000 0.281 20 E C -2.383 174.285 176.600 0.114 0.000 0.910 20 E CA -0.685 55.750 56.400 0.058 0.000 0.770 20 E CB 2.392 32.081 29.700 -0.018 0.000 1.225 20 E HN 0.803 nan 8.360 nan 0.000 0.417 21 L N 3.083 124.368 121.223 0.103 0.000 2.354 21 L HA 0.708 5.047 4.340 -0.001 0.000 0.264 21 L C -0.846 176.036 176.870 0.020 0.000 1.008 21 L CA -0.931 53.948 54.840 0.066 0.000 0.819 21 L CB 2.097 44.211 42.059 0.093 0.000 1.339 21 L HN 0.455 nan 8.230 nan 0.000 0.420 22 V N -1.448 118.468 119.914 0.003 0.000 2.971 22 V HA 1.109 5.228 4.120 -0.001 0.000 0.309 22 V C -0.251 175.836 176.094 -0.011 0.000 1.130 22 V CA 0.140 62.430 62.300 -0.017 0.000 0.964 22 V CB 1.216 33.023 31.823 -0.027 0.000 1.029 22 V HN 0.996 nan 8.190 nan 0.000 0.427 23 G N 0.754 109.544 108.800 -0.018 0.000 2.452 23 G HA2 0.843 4.803 3.960 -0.001 0.000 0.224 23 G HA3 0.843 4.803 3.960 -0.001 0.000 0.224 23 G C -0.186 174.699 174.900 -0.026 0.000 1.208 23 G CA 0.216 45.307 45.100 -0.016 0.000 0.946 23 G HN 2.324 nan 8.290 nan 0.000 0.481 24 G N -2.541 106.241 108.800 -0.031 0.000 2.323 24 G HA2 0.800 4.759 3.960 -0.001 0.000 0.291 24 G HA3 0.800 4.759 3.960 -0.001 0.000 0.291 24 G C -0.082 174.764 174.900 -0.090 0.000 1.278 24 G CA 1.202 46.260 45.100 -0.069 0.000 0.860 24 G HN 2.374 nan 8.290 nan 0.000 0.504 25 G N -1.069 107.648 108.800 -0.139 0.000 2.485 25 G HA2 0.736 4.695 3.960 -0.001 0.000 0.182 25 G HA3 0.736 4.695 3.960 -0.001 0.000 0.182 25 G C -1.224 173.557 174.900 -0.197 0.000 1.172 25 G CA 0.837 45.844 45.100 -0.154 0.000 0.996 25 G HN 1.587 nan 8.290 nan 0.000 0.496 26 E N -1.563 118.482 120.200 -0.258 0.000 2.423 26 E HA 0.637 4.986 4.350 -0.001 0.000 0.280 26 E C -0.595 175.737 176.600 -0.447 0.000 1.030 26 E CA -0.823 55.413 56.400 -0.273 0.000 0.812 26 E CB 1.765 31.380 29.700 -0.141 0.000 1.313 26 E HN 1.455 nan 8.360 nan 0.000 0.456 27 G N -0.090 108.412 108.800 -0.496 0.000 2.704 27 G HA2 0.567 4.526 3.960 -0.001 0.000 0.293 27 G HA3 0.567 4.526 3.960 -0.001 0.000 0.293 27 G C -1.387 173.511 174.900 -0.004 0.000 1.421 27 G CA -0.694 44.021 45.100 -0.643 0.000 0.870 27 G HN 0.329 nan 8.290 nan 0.000 0.492 28 T N 2.951 117.587 114.554 0.137 0.000 2.991 28 T HA 0.389 4.738 4.350 -0.001 0.000 0.347 28 T C -1.800 173.089 174.700 0.315 0.000 1.122 28 T CA -0.954 61.283 62.100 0.229 0.000 1.062 28 T CB 2.172 71.115 68.868 0.125 0.000 1.043 28 T HN 0.203 nan 8.240 nan 0.000 0.491 29 P HA -0.116 nan 4.420 nan 0.000 0.216 29 P C 1.513 178.943 177.300 0.215 0.000 1.150 29 P CA 0.940 64.203 63.100 0.273 0.000 0.843 29 P CB 0.330 32.106 31.700 0.127 0.000 0.787 30 E N -0.589 119.717 120.200 0.178 0.000 2.338 30 E HA -0.135 4.214 4.350 -0.001 0.000 0.197 30 E C 1.715 178.428 176.600 0.188 0.000 1.007 30 E CA 0.929 57.426 56.400 0.162 0.000 0.849 30 E CB -0.157 29.617 29.700 0.123 0.000 0.774 30 E HN 0.499 nan 8.360 nan 0.000 0.506 31 Q N -0.958 118.965 119.800 0.204 0.000 2.356 31 Q HA 0.141 4.481 4.340 -0.001 0.000 0.205 31 Q C 0.808 176.994 176.000 0.310 0.000 0.901 31 Q CA 0.378 56.324 55.803 0.238 0.000 0.938 31 Q CB 0.871 29.729 28.738 0.200 0.000 1.081 31 Q HN 0.291 nan 8.270 nan 0.000 0.517 32 G N 2.274 111.228 108.800 0.256 0.000 2.249 32 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.273 32 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.273 32 G C -0.123 174.834 174.900 0.095 0.000 1.036 32 G CA 0.641 45.840 45.100 0.166 0.000 0.824 32 G HN 0.245 nan 8.290 nan 0.000 0.504 33 R N -0.631 119.917 120.500 0.080 0.000 2.686 33 R HA 0.800 5.139 4.340 -0.001 0.000 0.286 33 R C 0.034 176.215 176.300 -0.198 0.000 0.969 33 R CA -0.828 55.173 56.100 -0.166 0.000 0.898 33 R CB 0.880 31.105 30.300 -0.125 0.000 1.183 33 R HN 0.579 nan 8.270 nan 0.000 0.456 34 M N 0.161 119.570 119.600 -0.318 0.000 2.622 34 M HA 0.512 4.991 4.480 -0.001 0.000 0.276 34 M C -1.170 174.949 176.300 -0.302 0.000 1.265 34 M CA -0.665 54.389 55.300 -0.411 0.000 0.850 34 M CB 2.143 34.369 32.600 -0.624 0.000 1.720 34 M HN 0.519 nan 8.290 nan 0.000 0.465 35 T N -0.970 113.415 114.554 -0.282 0.000 2.907 35 T HA 0.837 5.186 4.350 -0.001 0.000 0.292 35 T C -1.159 173.453 174.700 -0.146 0.000 1.043 35 T CA -0.611 61.388 62.100 -0.168 0.000 1.003 35 T CB 1.649 70.438 68.868 -0.131 0.000 1.084 35 T HN 0.896 nan 8.240 nan 0.000 0.483 36 N N 0.674 119.342 118.700 -0.054 0.000 2.455 36 N HA 0.351 5.090 4.740 -0.001 0.000 0.285 36 N C -1.858 173.668 175.510 0.026 0.000 1.080 36 N CA -0.574 52.465 53.050 -0.019 0.000 0.932 36 N CB 2.063 40.584 38.487 0.056 0.000 1.610 36 N HN 0.714 nan 8.380 nan 0.000 0.493 37 K N 2.795 123.201 120.400 0.010 0.000 2.345 37 K HA 0.600 4.919 4.320 -0.001 0.000 0.255 37 K C -0.695 175.915 176.600 0.018 0.000 0.934 37 K CA -0.471 55.831 56.287 0.023 0.000 0.801 37 K CB 2.026 34.531 32.500 0.008 0.000 1.137 37 K HN 0.483 nan 8.250 nan 0.000 0.424 38 M N 1.926 121.539 119.600 0.022 0.000 2.550 38 M HA 0.400 4.879 4.480 -0.001 0.000 0.292 38 M C -1.050 175.247 176.300 -0.005 0.000 1.221 38 M CA -0.904 54.403 55.300 0.012 0.000 0.873 38 M CB 2.777 35.396 32.600 0.032 0.000 1.727 38 M HN 0.351 nan 8.290 nan 0.000 0.459 39 K N 0.747 121.143 120.400 -0.007 0.000 2.270 39 K HA 0.511 4.830 4.320 -0.001 0.000 0.255 39 K C -0.662 175.932 176.600 -0.010 0.000 0.936 39 K CA -0.425 55.852 56.287 -0.016 0.000 0.809 39 K CB 2.083 34.575 32.500 -0.014 0.000 1.131 39 K HN 0.661 nan 8.250 nan 0.000 0.427 40 S N 1.451 117.139 115.700 -0.021 0.000 2.549 40 S HA 0.022 4.491 4.470 -0.001 0.000 0.283 40 S C 0.797 175.397 174.600 -0.000 0.000 1.320 40 S CA 0.096 58.293 58.200 -0.005 0.000 1.058 40 S CB 0.430 63.611 63.200 -0.031 0.000 0.882 40 S HN 0.730 nan 8.310 nan 0.000 0.498 41 T N 1.459 116.021 114.554 0.014 0.000 3.054 41 T HA 0.361 4.710 4.350 -0.001 0.000 0.255 41 T C 0.453 175.158 174.700 0.009 0.000 1.035 41 T CA -0.233 61.869 62.100 0.005 0.000 0.941 41 T CB -0.117 68.750 68.868 -0.001 0.000 1.026 41 T HN 0.644 nan 8.240 nan 0.000 0.533 42 K N 1.484 121.897 120.400 0.022 0.000 2.792 42 K HA 0.513 4.832 4.320 -0.001 0.000 0.207 42 K C 0.872 177.482 176.600 0.017 0.000 1.103 42 K CA -0.285 56.018 56.287 0.025 0.000 1.048 42 K CB 0.839 33.369 32.500 0.050 0.000 0.777 42 K HN 0.462 nan 8.250 nan 0.000 0.468 43 G N 1.640 110.440 108.800 -0.000 0.000 2.642 43 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.231 43 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.231 43 G C -0.277 174.601 174.900 -0.037 0.000 1.338 43 G CA -0.582 44.509 45.100 -0.016 0.000 0.883 43 G HN 0.396 nan 8.290 nan 0.000 0.570 44 A N -0.451 122.339 122.820 -0.050 0.000 2.511 44 A HA 0.528 4.847 4.320 -0.001 0.000 0.242 44 A C 1.084 178.592 177.584 -0.126 0.000 1.069 44 A CA 0.348 52.333 52.037 -0.087 0.000 0.763 44 A CB -0.102 18.854 19.000 -0.075 0.000 1.001 44 A HN 1.278 nan 8.150 nan 0.000 0.498 45 L N 1.958 123.041 121.223 -0.234 0.000 2.483 45 L HA 0.088 4.427 4.340 -0.001 0.000 0.276 45 L C 1.776 178.450 176.870 -0.328 0.000 1.213 45 L CA 0.461 55.048 54.840 -0.421 0.000 0.843 45 L CB 0.603 42.171 42.059 -0.818 0.000 1.107 45 L HN 0.973 nan 8.230 nan 0.000 0.487 46 T N -1.485 112.933 114.554 -0.226 0.000 3.144 46 T HA 0.215 4.564 4.350 -0.001 0.000 0.249 46 T C -0.083 174.732 174.700 0.190 0.000 1.089 46 T CA -0.261 61.846 62.100 0.011 0.000 0.989 46 T CB -0.422 68.521 68.868 0.124 0.000 0.992 46 T HN 0.397 nan 8.240 nan 0.000 0.540 47 F N -1.409 118.526 119.950 -0.026 0.000 2.664 47 F HA 0.777 5.304 4.527 0.000 0.000 0.317 47 F C -0.223 175.462 175.800 -0.191 0.000 1.108 47 F CA -1.929 56.003 58.000 -0.114 0.000 0.957 47 F CB 1.157 39.971 39.000 -0.309 0.000 1.365 47 F HN -0.180 nan 8.300 nan 0.000 0.475 48 S N 2.726 118.400 115.700 -0.043 0.000 2.525 48 S HA 0.188 4.657 4.470 -0.001 0.000 0.285 48 S C -1.249 173.291 174.600 -0.099 0.000 1.283 48 S CA -0.987 57.178 58.200 -0.059 0.000 1.072 48 S CB 0.434 63.617 63.200 -0.027 0.000 0.867 48 S HN 0.567 nan 8.310 nan 0.000 0.492 49 P HA -0.108 nan 4.420 nan 0.000 0.222 49 P C 0.583 177.750 177.300 -0.222 0.000 1.147 49 P CA 1.166 64.041 63.100 -0.375 0.000 0.790 49 P CB -0.123 31.256 31.700 -0.534 0.000 0.780 50 Y N -0.387 120.001 120.300 0.148 0.000 2.403 50 Y HA -0.107 4.442 4.550 -0.002 0.000 0.291 50 Y C 2.388 178.493 175.900 0.341 0.000 1.143 50 Y CA 0.356 58.655 58.100 0.332 0.000 1.257 50 Y CB -1.110 37.525 38.460 0.292 0.000 0.984 50 Y HN -0.106 nan 8.280 nan 0.000 0.550 51 L N -0.358 121.022 121.223 0.261 0.000 2.265 51 L HA -0.141 4.198 4.340 -0.001 0.000 0.215 51 L C 1.497 178.616 176.870 0.414 0.000 1.117 51 L CA 1.631 56.623 54.840 0.254 0.000 0.782 51 L CB -0.324 41.750 42.059 0.024 0.000 0.914 51 L HN 0.254 nan 8.230 nan 0.000 0.441 52 L N -2.201 119.221 121.223 0.331 0.000 2.585 52 L HA 0.089 4.428 4.340 -0.001 0.000 0.226 52 L C 2.135 179.251 176.870 0.411 0.000 1.113 52 L CA 0.050 55.095 54.840 0.342 0.000 0.876 52 L CB -0.205 41.950 42.059 0.161 0.000 1.072 52 L HN 0.075 nan 8.230 nan 0.000 0.468 53 S N -0.116 115.859 115.700 0.459 0.000 2.370 53 S HA -0.239 4.230 4.470 -0.001 0.000 0.226 53 S C 1.680 176.572 174.600 0.486 0.000 1.033 53 S CA 1.896 60.371 58.200 0.459 0.000 1.011 53 S CB -0.455 63.033 63.200 0.479 0.000 0.852 53 S HN 0.719 nan 8.310 nan 0.000 0.457 54 H N -0.513 118.751 119.070 0.323 0.000 2.547 54 H HA 0.359 4.915 4.556 -0.001 0.000 0.266 54 H C 1.272 176.808 175.328 0.346 0.000 0.988 54 H CA 0.173 56.401 56.048 0.299 0.000 1.147 54 H CB -0.021 29.922 29.762 0.303 0.000 1.365 54 H HN 0.180 nan 8.280 nan 0.000 0.589 55 V N 0.682 120.765 119.914 0.282 0.000 2.795 55 V HA -0.018 4.101 4.120 -0.001 0.000 0.243 55 V C 1.482 177.859 176.094 0.472 0.000 1.069 55 V CA 0.525 62.992 62.300 0.278 0.000 1.089 55 V CB -0.078 31.860 31.823 0.191 0.000 0.756 55 V HN 0.332 nan 8.190 nan 0.000 0.471 61 Y N -0.330 119.955 120.300 -0.025 0.000 2.569 61 Y HA -0.129 4.419 4.550 -0.003 0.000 0.293 61 Y C 2.083 177.925 175.900 -0.096 0.000 1.144 61 Y CA 0.974 58.906 58.100 -0.280 0.000 1.321 61 Y CB -1.052 36.746 38.460 -1.104 0.000 0.982 61 Y HN 0.558 nan 8.280 nan 0.000 0.558 62 H N -1.959 117.184 119.070 0.121 0.000 2.457 62 H HA -0.134 4.421 4.556 -0.001 0.000 0.297 62 H C 0.683 175.871 175.328 -0.233 0.000 1.092 62 H CA 1.297 57.277 56.048 -0.113 0.000 1.309 62 H CB -0.672 28.823 29.762 -0.445 0.000 1.382 62 H HN 0.193 nan 8.280 nan 0.000 0.535 63 F N 0.762 120.909 119.950 0.328 0.000 2.916 63 F HA 0.380 4.906 4.527 -0.001 0.000 0.294 63 F C 1.224 177.120 175.800 0.161 0.000 1.189 63 F CA -0.295 57.830 58.000 0.208 0.000 1.369 63 F CB 0.353 39.444 39.000 0.151 0.000 0.961 63 F HN 0.059 nan 8.300 nan 0.000 0.508 64 G N -0.172 108.803 108.800 0.292 0.000 2.453 64 G HA2 0.499 4.458 3.960 -0.001 0.000 0.323 64 G HA3 0.499 4.458 3.960 -0.001 0.000 0.323 64 G C -0.436 174.651 174.900 0.312 0.000 1.198 64 G CA -0.685 44.559 45.100 0.241 0.000 0.959 64 G HN 0.092 nan 8.290 nan 0.000 0.482 65 T N -1.409 113.308 114.554 0.272 0.000 2.904 65 T HA 0.587 4.937 4.350 -0.001 0.000 0.290 65 T C -0.809 174.078 174.700 0.311 0.000 1.018 65 T CA -0.261 62.033 62.100 0.324 0.000 1.075 65 T CB 1.179 70.264 68.868 0.361 0.000 0.986 65 T HN 0.314 nan 8.240 nan 0.000 0.523 66 Y N 1.125 121.491 120.300 0.109 0.000 2.562 66 Y HA 0.553 5.102 4.550 -0.002 0.000 0.343 66 Y C -2.089 173.861 175.900 0.084 0.000 1.025 66 Y CA -2.364 55.773 58.100 0.062 0.000 1.082 66 Y CB 1.434 39.911 38.460 0.028 0.000 1.264 66 Y HN 0.580 nan 8.280 nan 0.000 0.478 67 P HA 0.117 nan 4.420 nan 0.000 0.271 67 P C -0.744 176.724 177.300 0.280 0.000 1.233 67 P CA -0.384 62.810 63.100 0.157 0.000 0.789 67 P CB 0.418 32.155 31.700 0.061 0.000 0.951 68 S N 0.436 116.259 115.700 0.204 0.000 2.626 68 S HA 0.256 4.725 4.470 -0.001 0.000 0.303 68 S C 1.532 176.247 174.600 0.192 0.000 1.256 68 S CA 1.132 59.430 58.200 0.164 0.000 1.069 68 S CB -0.959 62.306 63.200 0.108 0.000 0.807 68 S HN 0.951 nan 8.310 nan 0.000 0.500 69 G N 2.046 110.904 108.800 0.095 0.000 2.199 69 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.254 69 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.254 69 G C -0.222 174.593 174.900 -0.141 0.000 0.982 69 G CA -0.015 45.064 45.100 -0.035 0.000 0.632 69 G HN 0.636 nan 8.290 nan 0.000 0.529 70 Y N 0.531 120.843 120.300 0.021 0.000 2.457 70 Y HA 0.718 5.266 4.550 -0.002 0.000 0.333 70 Y C 0.362 176.187 175.900 -0.126 0.000 1.119 70 Y CA -0.954 57.141 58.100 -0.008 0.000 1.143 70 Y CB 1.398 39.924 38.460 0.111 0.000 1.230 70 Y HN -0.032 nan 8.280 nan 0.000 0.469 71 E N 1.410 121.466 120.200 -0.240 0.000 2.199 71 E HA 0.114 4.463 4.350 -0.001 0.000 0.269 71 E C -0.989 175.166 176.600 -0.742 0.000 0.899 71 E CA -0.936 55.143 56.400 -0.534 0.000 0.772 71 E CB 1.637 30.664 29.700 -1.121 0.000 1.155 71 E HN 0.512 nan 8.360 nan 0.000 0.408 72 N N 4.605 122.866 118.700 -0.733 0.000 2.414 72 N HA -0.019 4.720 4.740 -0.001 0.000 0.268 72 N C -1.645 173.462 175.510 -0.673 0.000 1.286 72 N CA -0.900 51.533 53.050 -1.029 0.000 0.896 72 N CB 0.821 39.080 38.487 -0.380 0.000 1.093 72 N HN 0.145 nan 8.380 nan 0.000 0.480 73 P HA -0.060 nan 4.420 nan 0.000 0.225 73 P C 1.011 178.061 177.300 -0.417 0.000 1.156 73 P CA 0.955 63.674 63.100 -0.635 0.000 0.787 73 P CB 0.044 31.209 31.700 -0.893 0.000 0.802 74 F N -0.080 119.754 119.950 -0.193 0.000 2.128 74 F HA -0.049 4.476 4.527 -0.004 0.000 0.295 74 F C 2.470 178.188 175.800 -0.137 0.000 1.100 74 F CA 0.666 58.460 58.000 -0.343 0.000 1.260 74 F CB -1.797 36.852 39.000 -0.585 0.000 1.009 74 F HN -0.195 nan 8.300 nan 0.000 0.476 75 L N -0.001 121.248 121.223 0.044 0.000 2.042 75 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 75 L C 2.486 179.348 176.870 -0.013 0.000 1.076 75 L CA 2.024 56.878 54.840 0.023 0.000 0.749 75 L CB -1.068 40.973 42.059 -0.029 0.000 0.893 75 L HN 0.250 nan 8.230 nan 0.000 0.432 76 H N -0.620 118.374 119.070 -0.127 0.000 2.387 76 H HA -0.018 4.537 4.556 -0.002 0.000 0.299 76 H C 1.991 177.300 175.328 -0.032 0.000 1.090 76 H CA 1.390 57.381 56.048 -0.095 0.000 1.332 76 H CB -0.058 29.630 29.762 -0.124 0.000 1.386 76 H HN 0.408 nan 8.280 nan 0.000 0.516 77 A N 0.478 123.308 122.820 0.018 0.000 2.178 77 A HA -0.051 4.268 4.320 -0.001 0.000 0.218 77 A C 2.336 179.871 177.584 -0.081 0.000 1.157 77 A CA 0.996 53.065 52.037 0.055 0.000 0.689 77 A CB -0.875 18.334 19.000 0.350 0.000 0.787 77 A HN 0.569 nan 8.150 nan 0.000 0.465 78 I N 0.163 120.582 120.570 -0.253 0.000 2.335 78 I HA -0.264 3.905 4.170 -0.001 0.000 0.251 78 I C 1.395 177.330 176.117 -0.303 0.000 1.129 78 I CA 1.147 62.097 61.300 -0.582 0.000 1.402 78 I CB -0.265 37.322 38.000 -0.688 0.000 1.069 78 I HN 0.351 nan 8.210 nan 0.000 0.424 79 N N 1.140 119.701 118.700 -0.231 0.000 2.280 79 N HA 0.013 4.752 4.740 -0.001 0.000 0.192 79 N C 0.236 175.685 175.510 -0.101 0.000 1.109 79 N CA 0.386 53.346 53.050 -0.150 0.000 0.855 79 N CB -0.084 38.305 38.487 -0.163 0.000 0.974 79 N HN 0.650 nan 8.380 nan 0.000 0.482 80 N N -1.413 117.235 118.700 -0.087 0.000 2.517 80 N HA 0.225 4.964 4.740 -0.001 0.000 0.285 80 N C 0.567 176.103 175.510 0.045 0.000 1.528 80 N CA 0.001 53.036 53.050 -0.025 0.000 0.892 80 N CB 1.113 39.573 38.487 -0.045 0.000 1.356 80 N HN -0.030 nan 8.380 nan 0.000 0.495 81 G N -0.252 108.592 108.800 0.073 0.000 2.231 81 G HA2 0.014 3.973 3.960 -0.001 0.000 0.206 81 G HA3 0.014 3.973 3.960 -0.001 0.000 0.206 81 G C 0.629 175.631 174.900 0.170 0.000 0.996 81 G CA -0.053 45.117 45.100 0.117 0.000 0.645 81 G HN 1.069 nan 8.290 nan 0.000 0.498 82 G N -0.769 108.149 108.800 0.197 0.000 2.645 82 G HA2 0.370 4.329 3.960 -0.001 0.000 0.239 82 G HA3 0.370 4.329 3.960 -0.001 0.000 0.239 82 G C -0.160 174.869 174.900 0.215 0.000 1.331 82 G CA 0.553 45.820 45.100 0.279 0.000 0.890 82 G HN 2.256 nan 8.290 nan 0.000 0.572 83 Y N -2.554 117.737 120.300 -0.014 0.000 2.638 83 Y HA 0.818 5.366 4.550 -0.004 0.000 0.335 83 Y C 0.176 176.076 175.900 -0.000 0.000 1.155 83 Y CA -0.404 57.536 58.100 -0.266 0.000 1.046 83 Y CB 1.085 38.957 38.460 -0.979 0.000 1.303 83 Y HN 1.375 nan 8.280 nan 0.000 0.460 84 T N -0.462 114.111 114.554 0.032 0.000 2.932 84 T HA 0.490 4.840 4.350 -0.001 0.000 0.289 84 T C -1.280 173.530 174.700 0.182 0.000 1.039 84 T CA -0.881 61.249 62.100 0.051 0.000 1.024 84 T CB 1.920 70.851 68.868 0.106 0.000 1.090 84 T HN 0.909 nan 8.240 nan 0.000 0.496 85 N N 0.007 118.799 118.700 0.154 0.000 2.258 85 N HA 0.498 5.237 4.740 -0.001 0.000 0.299 85 N C -1.559 174.073 175.510 0.202 0.000 1.047 85 N CA -0.601 52.544 53.050 0.158 0.000 0.814 85 N CB 1.808 40.248 38.487 -0.078 0.000 1.413 85 N HN 0.704 nan 8.380 nan 0.000 0.478 86 T N 2.741 117.393 114.554 0.165 0.000 2.881 86 T HA 0.482 4.831 4.350 -0.001 0.000 0.290 86 T C -0.748 173.979 174.700 0.045 0.000 1.000 86 T CA -0.593 61.545 62.100 0.063 0.000 0.978 86 T CB 1.307 70.213 68.868 0.063 0.000 0.997 86 T HN 0.404 nan 8.240 nan 0.000 0.443 87 R N 2.184 122.652 120.500 -0.052 0.000 2.686 87 R HA 0.611 4.950 4.340 -0.001 0.000 0.283 87 R C -1.164 175.085 176.300 -0.084 0.000 0.978 87 R CA -1.022 55.077 56.100 -0.002 0.000 0.897 87 R CB 2.020 32.377 30.300 0.095 0.000 1.192 87 R HN 0.404 nan 8.270 nan 0.000 0.457 88 I N 2.604 123.163 120.570 -0.018 0.000 2.389 88 I HA 0.286 4.455 4.170 -0.001 0.000 0.288 88 I C -0.255 175.859 176.117 -0.007 0.000 0.999 88 I CA -0.527 60.788 61.300 0.025 0.000 1.129 88 I CB 1.795 39.831 38.000 0.061 0.000 1.288 88 I HN 0.568 nan 8.210 nan 0.000 0.444 89 E N 4.941 125.167 120.200 0.043 0.000 2.165 89 E HA 0.378 4.727 4.350 -0.001 0.000 0.266 89 E C -0.720 175.849 176.600 -0.052 0.000 0.889 89 E CA -1.040 55.339 56.400 -0.034 0.000 0.756 89 E CB 2.580 32.359 29.700 0.132 0.000 1.131 89 E HN 0.129 nan 8.360 nan 0.000 0.411 90 K N 3.265 123.538 120.400 -0.210 0.000 2.293 90 K HA 0.260 4.579 4.320 -0.001 0.000 0.267 90 K C -1.830 174.583 176.600 -0.311 0.000 1.010 90 K CA -0.636 55.559 56.287 -0.153 0.000 0.875 90 K CB 0.237 32.676 32.500 -0.102 0.000 1.106 90 K HN 0.338 nan 8.250 nan 0.000 0.450 91 Y N 1.643 121.883 120.300 -0.100 0.000 2.335 91 Y HA 0.096 4.646 4.550 -0.001 0.000 0.323 91 Y C 1.596 177.431 175.900 -0.108 0.000 1.224 91 Y CA -0.048 57.977 58.100 -0.126 0.000 1.241 91 Y CB 1.370 39.820 38.460 -0.016 0.000 1.235 91 Y HN 0.728 nan 8.280 nan 0.000 0.492 92 E N -0.470 119.724 120.200 -0.010 0.000 2.333 92 E HA -0.196 4.154 4.350 -0.001 0.000 0.198 92 E C 0.247 176.927 176.600 0.133 0.000 1.007 92 E CA 1.473 57.902 56.400 0.048 0.000 0.845 92 E CB -0.187 29.545 29.700 0.053 0.000 0.766 92 E HN 0.743 nan 8.360 nan 0.000 0.507 93 D N -0.382 120.158 120.400 0.234 0.000 2.325 93 D HA 0.120 4.759 4.640 -0.001 0.000 0.225 93 D C 1.299 177.646 176.300 0.078 0.000 1.096 93 D CA 0.416 54.531 54.000 0.192 0.000 0.844 93 D CB 0.509 41.480 40.800 0.284 0.000 0.925 93 D HN 0.329 nan 8.370 nan 0.000 0.513 94 G N -0.798 108.013 108.800 0.018 0.000 2.213 94 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.236 94 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.236 94 G C 0.703 175.472 174.900 -0.220 0.000 0.991 94 G CA -0.110 44.952 45.100 -0.063 0.000 0.629 94 G HN 0.777 nan 8.290 nan 0.000 0.517 95 G N -0.613 107.904 108.800 -0.472 0.000 2.544 95 G HA2 0.564 4.523 3.960 -0.001 0.000 0.242 95 G HA3 0.564 4.523 3.960 -0.001 0.000 0.242 95 G C -0.265 174.243 174.900 -0.654 0.000 1.247 95 G CA 0.542 44.849 45.100 -1.323 0.000 0.840 95 G HN 1.086 nan 8.290 nan 0.000 0.578 96 V N 2.258 121.895 119.914 -0.463 0.000 2.638 96 V HA 0.412 4.531 4.120 -0.001 0.000 0.306 96 V C -0.660 175.563 176.094 0.215 0.000 1.052 96 V CA -0.764 61.540 62.300 0.007 0.000 0.885 96 V CB 1.743 33.571 31.823 0.008 0.000 0.999 96 V HN 0.573 nan 8.190 nan 0.000 0.424 97 L N 4.336 125.778 121.223 0.364 0.000 2.322 97 L HA 0.550 4.890 4.340 -0.001 0.000 0.281 97 L C -0.305 176.715 176.870 0.250 0.000 1.014 97 L CA -0.171 54.877 54.840 0.346 0.000 0.815 97 L CB 1.378 43.709 42.059 0.453 0.000 1.247 97 L HN 0.704 nan 8.230 nan 0.000 0.421 98 H N 4.540 123.674 119.070 0.106 0.000 2.476 98 H HA 0.658 5.211 4.556 -0.004 0.000 0.328 98 H C -1.669 173.661 175.328 0.003 0.000 1.073 98 H CA -0.496 55.582 56.048 0.051 0.000 1.229 98 H CB 1.550 31.328 29.762 0.027 0.000 1.432 98 H HN 0.360 nan 8.280 nan 0.000 0.477 99 V N 4.640 124.320 119.914 -0.390 0.000 2.638 99 V HA 0.265 4.385 4.120 -0.001 0.000 0.306 99 V C -0.292 175.483 176.094 -0.533 0.000 1.052 99 V CA -0.824 61.241 62.300 -0.392 0.000 0.885 99 V CB 1.711 33.308 31.823 -0.376 0.000 0.999 99 V HN 0.874 nan 8.190 nan 0.000 0.424 100 S N 3.624 119.014 115.700 -0.516 0.000 2.500 100 S HA 0.858 5.328 4.470 -0.001 0.000 0.301 100 S C -1.195 173.047 174.600 -0.597 0.000 1.092 100 S CA -0.562 57.413 58.200 -0.375 0.000 1.030 100 S CB 1.365 64.487 63.200 -0.129 0.000 1.031 100 S HN 0.342 nan 8.310 nan 0.000 0.483 101 F N 1.434 121.179 119.950 -0.341 0.000 2.467 101 F HA 0.711 5.236 4.527 -0.004 0.000 0.336 101 F C 0.631 176.142 175.800 -0.482 0.000 1.123 101 F CA -0.512 57.148 58.000 -0.567 0.000 0.964 101 F CB 2.199 40.677 39.000 -0.869 0.000 1.136 101 F HN 0.693 nan 8.300 nan 0.000 0.447 102 S N 2.985 118.474 115.700 -0.352 0.000 2.542 102 S HA 0.798 5.267 4.470 -0.001 0.000 0.293 102 S C -1.623 172.598 174.600 -0.631 0.000 1.089 102 S CA -0.403 57.583 58.200 -0.356 0.000 0.961 102 S CB 0.778 63.877 63.200 -0.168 0.000 1.062 102 S HN 0.445 nan 8.310 nan 0.000 0.483 103 Y N 1.188 121.411 120.300 -0.129 0.000 2.553 103 Y HA 0.649 5.197 4.550 -0.003 0.000 0.347 103 Y C 0.140 175.775 175.900 -0.441 0.000 1.019 103 Y CA -0.953 56.990 58.100 -0.260 0.000 1.032 103 Y CB 1.790 40.048 38.460 -0.336 0.000 1.284 103 Y HN 0.697 nan 8.280 nan 0.000 0.466 104 R N 1.167 121.444 120.500 -0.373 0.000 2.744 104 R HA 0.631 4.970 4.340 -0.001 0.000 0.279 104 R C -2.147 173.826 176.300 -0.545 0.000 0.977 104 R CA -0.755 55.111 56.100 -0.390 0.000 0.906 104 R CB 1.496 31.706 30.300 -0.150 0.000 1.197 104 R HN 0.758 nan 8.270 nan 0.000 0.463 105 Y N 0.922 121.269 120.300 0.079 0.000 2.446 105 Y HA 0.433 4.981 4.550 -0.003 0.000 0.345 105 Y C -0.053 175.871 175.900 0.040 0.000 0.984 105 Y CA -0.741 57.394 58.100 0.057 0.000 1.058 105 Y CB 2.364 40.853 38.460 0.049 0.000 1.220 105 Y HN 0.476 nan 8.280 nan 0.000 0.455 106 E N 0.637 120.944 120.200 0.178 0.000 2.423 106 E HA 0.717 5.066 4.350 -0.001 0.000 0.269 106 E C -1.130 175.530 176.600 0.100 0.000 0.948 106 E CA -1.546 54.919 56.400 0.109 0.000 0.802 106 E CB 1.810 31.550 29.700 0.068 0.000 1.339 106 E HN 0.708 nan 8.360 nan 0.000 0.445 107 A N 0.500 123.361 122.820 0.067 0.000 2.545 107 A HA 0.380 4.700 4.320 -0.001 0.000 0.253 107 A C 1.101 178.718 177.584 0.056 0.000 1.074 107 A CA 1.031 53.100 52.037 0.054 0.000 0.760 107 A CB -1.092 17.931 19.000 0.039 0.000 1.005 107 A HN 0.874 nan 8.150 nan 0.000 0.506 108 G N 1.543 110.379 108.800 0.059 0.000 2.168 108 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.257 108 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.257 108 G C 0.230 175.175 174.900 0.075 0.000 0.997 108 G CA 0.921 46.058 45.100 0.062 0.000 0.708 108 G HN 1.221 nan 8.290 nan 0.000 0.520 109 R N -1.121 119.436 120.500 0.095 0.000 2.604 109 R HA 0.585 4.924 4.340 -0.001 0.000 0.270 109 R C -1.254 175.134 176.300 0.147 0.000 1.052 109 R CA -0.640 55.518 56.100 0.096 0.000 0.902 109 R CB 1.895 32.233 30.300 0.062 0.000 1.233 109 R HN 0.203 nan 8.270 nan 0.000 0.455 110 V N 5.133 125.132 119.914 0.141 0.000 2.604 110 V HA 0.540 4.659 4.120 -0.001 0.000 0.305 110 V C -0.614 175.566 176.094 0.144 0.000 1.043 110 V CA -0.783 61.622 62.300 0.174 0.000 0.888 110 V CB 1.816 33.758 31.823 0.199 0.000 0.995 110 V HN 0.578 nan 8.190 nan 0.000 0.429 111 I N 3.640 124.273 120.570 0.104 0.000 2.382 111 I HA 0.654 4.823 4.170 -0.001 0.000 0.286 111 I C 0.670 176.849 176.117 0.102 0.000 1.002 111 I CA 0.179 61.523 61.300 0.074 0.000 1.135 111 I CB 1.753 39.739 38.000 -0.024 0.000 1.288 111 I HN 0.699 nan 8.210 nan 0.000 0.448 112 G N 3.136 112.003 108.800 0.113 0.000 2.379 112 G HA2 0.541 4.500 3.960 -0.001 0.000 0.327 112 G HA3 0.541 4.500 3.960 -0.001 0.000 0.327 112 G C -1.399 173.067 174.900 -0.724 0.000 1.145 112 G CA -0.223 44.682 45.100 -0.325 0.000 0.905 112 G HN 0.464 nan 8.290 nan 0.000 0.466 113 D N 1.340 121.394 120.400 -0.577 0.000 2.505 113 D HA 0.462 5.101 4.640 -0.001 0.000 0.250 113 D C -0.797 175.407 176.300 -0.160 0.000 1.164 113 D CA -0.365 53.396 54.000 -0.397 0.000 0.870 113 D CB 0.607 41.277 40.800 -0.216 0.000 1.160 113 D HN 0.221 nan 8.370 nan 0.000 0.549 114 F N 2.031 121.823 119.950 -0.263 0.000 2.508 114 F HA 0.500 5.027 4.527 -0.000 0.000 0.325 114 F C 0.658 176.268 175.800 -0.318 0.000 1.090 114 F CA -1.194 56.570 58.000 -0.393 0.000 0.945 114 F CB 2.123 40.848 39.000 -0.458 0.000 1.156 114 F HN -0.187 nan 8.300 nan 0.000 0.463 115 K N 2.303 122.608 120.400 -0.157 0.000 2.376 115 K HA 0.644 4.964 4.320 -0.001 0.000 0.257 115 K C -1.454 175.061 176.600 -0.142 0.000 0.939 115 K CA -0.726 55.479 56.287 -0.138 0.000 0.809 115 K CB 2.789 35.226 32.500 -0.104 0.000 1.121 115 K HN 0.310 nan 8.250 nan 0.000 0.425 116 V N 3.926 123.786 119.914 -0.089 0.000 2.540 116 V HA 0.477 4.597 4.120 -0.001 0.000 0.302 116 V C -0.663 175.456 176.094 0.043 0.000 1.035 116 V CA -0.805 61.502 62.300 0.011 0.000 0.873 116 V CB 1.663 33.598 31.823 0.186 0.000 0.992 116 V HN 0.806 nan 8.190 nan 0.000 0.428 117 M N 4.205 123.872 119.600 0.112 0.000 2.093 117 M HA 0.730 5.209 4.480 -0.001 0.000 0.297 117 M C -0.182 176.218 176.300 0.166 0.000 0.938 117 M CA -0.231 55.135 55.300 0.109 0.000 0.920 117 M CB 1.331 33.973 32.600 0.070 0.000 1.517 117 M HN 0.792 nan 8.290 nan 0.000 0.427 118 G N 2.526 111.433 108.800 0.178 0.000 2.379 118 G HA2 0.732 4.691 3.960 -0.001 0.000 0.327 118 G HA3 0.732 4.691 3.960 -0.001 0.000 0.327 118 G C -0.850 174.206 174.900 0.260 0.000 1.145 118 G CA -0.386 44.870 45.100 0.259 0.000 0.905 118 G HN 0.711 nan 8.290 nan 0.000 0.466 119 T N -1.661 113.047 114.554 0.257 0.000 2.883 119 T HA 0.631 4.980 4.350 -0.001 0.000 0.301 119 T C 0.805 175.549 174.700 0.073 0.000 1.158 119 T CA 0.217 62.423 62.100 0.177 0.000 1.007 119 T CB 1.626 70.547 68.868 0.088 0.000 1.186 119 T HN 2.175 nan 8.240 nan 0.000 0.499 120 G N 0.315 109.169 108.800 0.089 0.000 2.159 120 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.256 120 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.256 120 G C -0.167 174.701 174.900 -0.055 0.000 0.977 120 G CA -0.198 44.896 45.100 -0.010 0.000 0.652 120 G HN 0.789 nan 8.290 nan 0.000 0.531 121 F N 2.557 122.563 119.950 0.093 0.000 2.467 121 F HA 0.421 4.947 4.527 -0.001 0.000 0.362 121 F C -0.869 175.055 175.800 0.206 0.000 1.090 121 F CA -1.824 56.236 58.000 0.101 0.000 1.202 121 F CB 0.756 39.744 39.000 -0.020 0.000 1.113 121 F HN -0.072 nan 8.300 nan 0.000 0.541 122 P HA 0.046 nan 4.420 nan 0.000 0.274 122 P C 0.342 177.847 177.300 0.342 0.000 1.237 122 P CA -0.317 62.931 63.100 0.247 0.000 0.793 122 P CB 0.649 32.446 31.700 0.161 0.000 0.977 123 E N 1.248 121.569 120.200 0.201 0.000 2.160 123 E HA -0.232 4.117 4.350 -0.001 0.000 0.195 123 E C 0.575 177.297 176.600 0.203 0.000 0.991 123 E CA 1.417 57.894 56.400 0.128 0.000 0.810 123 E CB -0.667 29.040 29.700 0.011 0.000 0.742 123 E HN 0.486 nan 8.360 nan 0.000 0.466 124 D N 1.561 122.062 120.400 0.167 0.000 2.319 124 D HA -0.015 4.624 4.640 -0.001 0.000 0.230 124 D C 0.287 176.662 176.300 0.126 0.000 1.094 124 D CA -0.123 53.956 54.000 0.132 0.000 0.856 124 D CB 0.065 40.912 40.800 0.078 0.000 0.915 124 D HN -0.005 nan 8.370 nan 0.000 0.517 125 S N -0.403 115.412 115.700 0.192 0.000 2.560 125 S HA 0.040 4.509 4.470 -0.001 0.000 0.284 125 S C 1.621 176.134 174.600 -0.145 0.000 1.327 125 S CA -0.576 57.637 58.200 0.022 0.000 1.055 125 S CB 0.991 64.184 63.200 -0.012 0.000 0.868 125 S HN 0.037 nan 8.310 nan 0.000 0.506 126 V N 6.163 125.874 119.914 -0.338 0.000 2.439 126 V HA -0.252 3.867 4.120 -0.001 0.000 0.253 126 V C 1.996 177.814 176.094 -0.461 0.000 1.074 126 V CA 2.371 64.405 62.300 -0.444 0.000 1.076 126 V CB -1.204 30.130 31.823 -0.815 0.000 0.664 126 V HN 0.933 nan 8.190 nan 0.000 0.461 127 I N -3.620 116.576 120.570 -0.624 0.000 2.830 127 I HA -0.092 4.078 4.170 -0.001 0.000 0.263 127 I C 1.673 177.470 176.117 -0.534 0.000 1.230 127 I CA 1.553 62.457 61.300 -0.660 0.000 1.480 127 I CB -0.442 37.008 38.000 -0.917 0.000 1.095 127 I HN 0.153 nan 8.210 nan 0.000 0.455 128 F N 2.216 122.092 119.950 -0.124 0.000 2.664 128 F HA 0.262 4.788 4.527 -0.002 0.000 0.301 128 F C 1.245 177.005 175.800 -0.066 0.000 1.126 128 F CA -0.258 57.700 58.000 -0.070 0.000 1.373 128 F CB -0.861 38.113 39.000 -0.044 0.000 1.042 128 F HN 0.193 nan 8.300 nan 0.000 0.535 129 T N -4.678 109.892 114.554 0.027 0.000 2.807 129 T HA 0.342 4.691 4.350 -0.001 0.000 0.277 129 T C 0.223 174.909 174.700 -0.023 0.000 1.006 129 T CA -0.703 61.397 62.100 0.000 0.000 1.006 129 T CB 1.916 70.765 68.868 -0.032 0.000 1.274 129 T HN -0.159 nan 8.240 nan 0.000 0.569 130 D N -0.341 120.049 120.400 -0.016 0.000 2.395 130 D HA 0.214 4.853 4.640 -0.001 0.000 0.226 130 D C 1.190 177.471 176.300 -0.031 0.000 1.146 130 D CA -0.065 53.932 54.000 -0.005 0.000 0.830 130 D CB 0.523 41.329 40.800 0.009 0.000 0.958 130 D HN 0.437 nan 8.370 nan 0.000 0.501 131 K N 0.433 120.793 120.400 -0.067 0.000 2.103 131 K HA 0.066 4.385 4.320 -0.001 0.000 0.204 131 K C 0.566 177.098 176.600 -0.112 0.000 1.052 131 K CA 0.456 56.693 56.287 -0.084 0.000 0.945 131 K CB -0.009 32.431 32.500 -0.101 0.000 0.722 131 K HN 0.117 nan 8.250 nan 0.000 0.443 132 I N 2.463 122.944 120.570 -0.148 0.000 2.533 132 I HA 0.011 4.180 4.170 -0.001 0.000 0.284 132 I C 1.272 177.161 176.117 -0.379 0.000 1.109 132 I CA 0.067 61.241 61.300 -0.211 0.000 1.412 132 I CB 0.817 38.668 38.000 -0.248 0.000 1.396 132 I HN 0.180 nan 8.210 nan 0.000 0.543 133 I N 3.780 124.118 120.570 -0.387 0.000 4.187 133 I HA 0.327 4.496 4.170 -0.001 0.000 0.326 133 I C 0.544 176.316 176.117 -0.575 0.000 1.302 133 I CA -0.156 60.879 61.300 -0.442 0.000 1.196 133 I CB 0.249 38.145 38.000 -0.174 0.000 1.095 133 I HN 0.646 nan 8.210 nan 0.000 0.411 134 R N 0.381 120.620 120.500 -0.436 0.000 2.709 134 R HA 0.492 4.831 4.340 -0.001 0.000 0.270 134 R C -1.681 174.678 176.300 0.098 0.000 1.038 134 R CA -0.578 55.424 56.100 -0.164 0.000 0.872 134 R CB 0.961 31.254 30.300 -0.011 0.000 1.259 134 R HN -0.045 nan 8.270 nan 0.000 0.473 135 S N 1.412 117.233 115.700 0.201 0.000 2.525 135 S HA 0.375 4.845 4.470 -0.001 0.000 0.278 135 S C -0.453 174.138 174.600 -0.015 0.000 1.234 135 S CA -0.816 57.406 58.200 0.036 0.000 1.058 135 S CB 0.844 64.069 63.200 0.042 0.000 0.983 135 S HN 0.474 nan 8.310 nan 0.000 0.495 136 N N 1.074 119.723 118.700 -0.085 0.000 2.478 136 N HA 0.546 5.286 4.740 -0.001 0.000 0.275 136 N C 0.037 175.492 175.510 -0.090 0.000 1.221 136 N CA -0.543 52.492 53.050 -0.026 0.000 0.979 136 N CB 0.758 39.267 38.487 0.036 0.000 1.202 136 N HN 0.680 nan 8.380 nan 0.000 0.564 137 A N -0.134 122.643 122.820 -0.071 0.000 2.406 137 A HA 0.485 4.804 4.320 -0.001 0.000 0.243 137 A C 0.414 177.883 177.584 -0.192 0.000 1.082 137 A CA 0.047 51.972 52.037 -0.187 0.000 0.786 137 A CB -0.147 18.796 19.000 -0.095 0.000 1.029 137 A HN 0.717 nan 8.150 nan 0.000 0.495 138 T N -2.430 111.928 114.554 -0.328 0.000 2.896 138 T HA 0.624 4.973 4.350 -0.001 0.000 0.297 138 T C -1.049 173.526 174.700 -0.209 0.000 1.108 138 T CA -0.677 61.274 62.100 -0.248 0.000 1.004 138 T CB 1.354 69.964 68.868 -0.431 0.000 1.159 138 T HN 0.809 nan 8.240 nan 0.000 0.499 139 V N 1.522 121.416 119.914 -0.034 0.000 2.409 139 V HA 0.463 4.582 4.120 -0.001 0.000 0.290 139 V C -0.041 176.112 176.094 0.099 0.000 1.017 139 V CA -0.762 61.589 62.300 0.084 0.000 0.841 139 V CB 1.197 33.161 31.823 0.235 0.000 1.003 139 V HN 1.053 nan 8.190 nan 0.000 0.426 140 E N 3.912 124.120 120.200 0.013 0.000 2.259 140 E HA 0.197 4.546 4.350 -0.001 0.000 0.281 140 E C -0.545 176.181 176.600 0.210 0.000 1.027 140 E CA -0.567 55.922 56.400 0.148 0.000 0.838 140 E CB 0.678 30.390 29.700 0.019 0.000 1.066 140 E HN 0.778 nan 8.360 nan 0.000 0.401 141 H N 6.235 125.412 119.070 0.179 0.000 2.652 141 H HA 0.263 4.817 4.556 -0.003 0.000 0.298 141 H C -1.237 174.102 175.328 0.019 0.000 1.076 141 H CA -0.265 55.829 56.048 0.076 0.000 1.360 141 H CB 0.226 30.090 29.762 0.169 0.000 1.421 141 H HN 0.466 nan 8.280 nan 0.000 0.464 142 L N 7.389 128.455 121.223 -0.261 0.000 2.341 142 L HA 0.305 4.644 4.340 -0.001 0.000 0.278 142 L C -0.090 176.681 176.870 -0.165 0.000 1.005 142 L CA -0.763 54.017 54.840 -0.099 0.000 0.818 142 L CB 1.557 43.564 42.059 -0.087 0.000 1.259 142 L HN 0.719 nan 8.230 nan 0.000 0.418 143 H N 2.161 121.166 119.070 -0.109 0.000 3.012 143 H HA 0.577 5.131 4.556 -0.002 0.000 0.367 143 H C -3.184 172.124 175.328 -0.032 0.000 1.211 143 H CA -2.695 53.289 56.048 -0.107 0.000 1.139 143 H CB 2.083 31.805 29.762 -0.067 0.000 1.838 143 H HN 0.191 nan 8.280 nan 0.000 0.550 144 P HA 0.180 nan 4.420 nan 0.000 0.279 144 P C -0.179 177.029 177.300 -0.153 0.000 1.239 144 P CA -0.541 62.463 63.100 -0.160 0.000 0.789 144 P CB 0.934 32.574 31.700 -0.101 0.000 0.933 145 M N 2.971 122.505 119.600 -0.111 0.000 2.131 145 M HA 0.479 4.958 4.480 -0.001 0.000 0.345 145 M C 0.161 176.481 176.300 0.033 0.000 1.060 145 M CA 0.318 55.616 55.300 -0.003 0.000 1.011 145 M CB -0.468 32.172 32.600 0.068 0.000 1.328 145 M HN 0.687 nan 8.290 nan 0.000 0.396 146 G N 3.487 112.300 108.800 0.022 0.000 2.894 146 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.247 146 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.247 146 G C -0.164 174.724 174.900 -0.020 0.000 1.442 146 G CA -0.044 45.066 45.100 0.017 0.000 0.897 146 G HN 0.746 nan 8.290 nan 0.000 0.550 147 D N 0.181 120.567 120.400 -0.024 0.000 2.312 147 D HA 0.003 4.642 4.640 -0.001 0.000 0.211 147 D C 1.972 178.210 176.300 -0.104 0.000 0.964 147 D CA 1.383 55.341 54.000 -0.071 0.000 0.877 147 D CB -0.018 40.749 40.800 -0.054 0.000 0.924 147 D HN 0.397 nan 8.370 nan 0.000 0.515 148 N N -0.147 118.532 118.700 -0.036 0.000 2.177 148 N HA 0.101 4.840 4.740 -0.001 0.000 0.218 148 N C -0.942 174.603 175.510 0.058 0.000 1.182 148 N CA -0.096 52.935 53.050 -0.032 0.000 0.882 148 N CB 1.290 39.770 38.487 -0.011 0.000 1.052 148 N HN -0.041 nan 8.380 nan 0.000 0.519 149 D N 0.485 120.917 120.400 0.053 0.000 2.879 149 D HA 0.325 4.964 4.640 -0.001 0.000 0.236 149 D C -0.814 175.454 176.300 -0.053 0.000 1.171 149 D CA -0.346 53.698 54.000 0.072 0.000 0.868 149 D CB 2.519 43.457 40.800 0.230 0.000 1.598 149 D HN -0.100 nan 8.370 nan 0.000 0.497 150 L N 1.505 122.686 121.223 -0.070 0.000 2.346 150 L HA 0.388 4.727 4.340 -0.001 0.000 0.274 150 L C -0.486 176.311 176.870 -0.122 0.000 1.007 150 L CA -0.836 53.956 54.840 -0.081 0.000 0.818 150 L CB 1.868 43.963 42.059 0.060 0.000 1.284 150 L HN 0.161 nan 8.230 nan 0.000 0.424 151 D N 1.369 121.700 120.400 -0.115 0.000 2.192 151 D HA 0.583 5.222 4.640 -0.001 0.000 0.246 151 D C -0.150 176.208 176.300 0.097 0.000 1.042 151 D CA 0.004 54.011 54.000 0.012 0.000 0.847 151 D CB 2.281 43.070 40.800 -0.020 0.000 1.186 151 D HN 0.615 nan 8.370 nan 0.000 0.461 152 G N -0.102 108.792 108.800 0.157 0.000 2.482 152 G HA2 0.541 4.500 3.960 -0.001 0.000 0.317 152 G HA3 0.541 4.500 3.960 -0.001 0.000 0.317 152 G C -1.003 174.007 174.900 0.183 0.000 1.241 152 G CA -0.531 44.691 45.100 0.203 0.000 0.967 152 G HN 0.298 nan 8.290 nan 0.000 0.482 153 S N -0.094 115.740 115.700 0.224 0.000 2.536 153 S HA 0.835 5.304 4.470 -0.001 0.000 0.271 153 S C -1.334 173.410 174.600 0.240 0.000 1.134 153 S CA -0.766 57.501 58.200 0.112 0.000 0.897 153 S CB 0.754 63.993 63.200 0.066 0.000 1.094 153 S HN 1.218 nan 8.310 nan 0.000 0.473 154 F N -0.143 119.831 119.950 0.040 0.000 2.678 154 F HA 0.672 5.199 4.527 0.000 0.000 0.308 154 F C -0.582 175.205 175.800 -0.021 0.000 1.118 154 F CA -0.868 57.144 58.000 0.021 0.000 0.959 154 F CB 0.911 39.922 39.000 0.018 0.000 1.305 154 F HN 0.324 nan 8.300 nan 0.000 0.443 155 T N 2.219 116.877 114.554 0.174 0.000 2.882 155 T HA 0.554 4.903 4.350 -0.001 0.000 0.287 155 T C -0.733 174.069 174.700 0.170 0.000 0.992 155 T CA -0.503 61.637 62.100 0.067 0.000 1.076 155 T CB 1.097 69.970 68.868 0.007 0.000 0.961 155 T HN 0.783 nan 8.240 nan 0.000 0.490 156 R N 1.569 122.100 120.500 0.052 0.000 2.628 156 R HA 0.582 4.921 4.340 -0.001 0.000 0.288 156 R C -0.667 175.551 176.300 -0.137 0.000 0.980 156 R CA -0.602 55.501 56.100 0.004 0.000 0.891 156 R CB 1.278 31.623 30.300 0.075 0.000 1.188 156 R HN 0.821 nan 8.270 nan 0.000 0.450 157 T N 0.150 114.600 114.554 -0.173 0.000 2.924 157 T HA 0.607 4.956 4.350 -0.001 0.000 0.291 157 T C -0.620 173.951 174.700 -0.214 0.000 1.045 157 T CA -0.627 61.420 62.100 -0.089 0.000 1.015 157 T CB 1.076 69.952 68.868 0.013 0.000 1.103 157 T HN 0.254 nan 8.240 nan 0.000 0.496 158 F N 0.594 120.682 119.950 0.231 0.000 2.480 158 F HA 0.624 5.150 4.527 -0.002 0.000 0.329 158 F C 0.821 176.745 175.800 0.207 0.000 1.091 158 F CA -0.874 57.249 58.000 0.205 0.000 0.972 158 F CB 2.208 41.345 39.000 0.228 0.000 1.150 158 F HN 0.559 nan 8.300 nan 0.000 0.467 159 S N 2.795 118.641 115.700 0.243 0.000 2.562 159 S HA 0.650 5.119 4.470 -0.001 0.000 0.275 159 S C -0.376 174.202 174.600 -0.036 0.000 1.281 159 S CA -0.647 57.553 58.200 0.001 0.000 1.045 159 S CB 0.639 63.795 63.200 -0.073 0.000 0.962 159 S HN 0.358 nan 8.310 nan 0.000 0.503 160 L N 2.341 123.495 121.223 -0.115 0.000 2.330 160 L HA 0.525 4.865 4.340 -0.001 0.000 0.271 160 L C 1.725 178.533 176.870 -0.103 0.000 1.013 160 L CA -0.853 53.934 54.840 -0.088 0.000 0.816 160 L CB 0.930 42.953 42.059 -0.060 0.000 1.287 160 L HN 0.660 nan 8.230 nan 0.000 0.435 161 R N 1.011 121.461 120.500 -0.083 0.000 2.096 161 R HA -0.193 4.147 4.340 -0.001 0.000 0.240 161 R C 0.771 177.035 176.300 -0.060 0.000 1.139 161 R CA 2.377 58.437 56.100 -0.067 0.000 0.952 161 R CB -0.002 30.268 30.300 -0.051 0.000 0.854 161 R HN 0.875 nan 8.270 nan 0.000 0.436 162 D N -1.121 119.245 120.400 -0.057 0.000 2.370 162 D HA 0.218 4.857 4.640 -0.001 0.000 0.230 162 D C 0.327 176.591 176.300 -0.060 0.000 1.143 162 D CA 0.466 54.438 54.000 -0.046 0.000 0.834 162 D CB 0.440 41.221 40.800 -0.031 0.000 0.944 162 D HN 0.457 nan 8.370 nan 0.000 0.504 163 G N -1.330 107.413 108.800 -0.096 0.000 2.699 163 G HA2 0.409 4.368 3.960 -0.001 0.000 0.686 163 G HA3 0.409 4.368 3.960 -0.001 0.000 0.686 163 G C 0.345 175.134 174.900 -0.185 0.000 1.301 163 G CA -0.391 44.626 45.100 -0.139 0.000 0.816 163 G HN 1.321 nan 8.290 nan 0.000 0.595 164 G N -1.069 107.541 108.800 -0.316 0.000 2.782 164 G HA2 0.331 4.290 3.960 -0.001 0.000 0.228 164 G HA3 0.331 4.290 3.960 -0.001 0.000 0.228 164 G C -0.554 174.085 174.900 -0.436 0.000 1.372 164 G CA 0.467 45.392 45.100 -0.292 0.000 0.862 164 G HN 1.994 nan 8.290 nan 0.000 0.547 165 Y N -1.574 118.793 120.300 0.111 0.000 2.553 165 Y HA 0.648 5.198 4.550 -0.001 0.000 0.347 165 Y C -0.242 175.812 175.900 0.256 0.000 1.019 165 Y CA -0.801 57.396 58.100 0.161 0.000 1.032 165 Y CB 2.229 40.759 38.460 0.116 0.000 1.284 165 Y HN 0.835 nan 8.280 nan 0.000 0.466 166 Y N 1.161 121.666 120.300 0.340 0.000 2.376 166 Y HA 0.691 5.240 4.550 -0.001 0.000 0.340 166 Y C -0.648 175.495 175.900 0.405 0.000 0.965 166 Y CA -0.957 57.334 58.100 0.319 0.000 1.078 166 Y CB 1.882 40.503 38.460 0.269 0.000 1.193 166 Y HN 0.558 nan 8.280 nan 0.000 0.452 167 S N 3.422 119.100 115.700 -0.036 0.000 2.607 167 S HA 0.904 5.373 4.470 -0.001 0.000 0.303 167 S C -1.186 173.254 174.600 -0.267 0.000 1.086 167 S CA -0.169 57.979 58.200 -0.086 0.000 0.995 167 S CB 0.841 64.025 63.200 -0.026 0.000 1.084 167 S HN 0.936 nan 8.310 nan 0.000 0.507 168 S N 0.834 116.368 115.700 -0.276 0.000 2.607 168 S HA 0.762 5.231 4.470 -0.001 0.000 0.273 168 S C -0.939 173.468 174.600 -0.322 0.000 1.148 168 S CA -0.655 57.260 58.200 -0.474 0.000 0.833 168 S CB 0.966 63.572 63.200 -0.990 0.000 1.130 168 S HN 1.438 nan 8.310 nan 0.000 0.470 169 V N -0.787 118.927 119.914 -0.334 0.000 2.604 169 V HA 0.949 5.068 4.120 -0.001 0.000 0.305 169 V C -0.955 174.935 176.094 -0.341 0.000 1.043 169 V CA -0.681 61.457 62.300 -0.270 0.000 0.888 169 V CB 1.128 32.844 31.823 -0.178 0.000 0.995 169 V HN 0.865 nan 8.190 nan 0.000 0.429 170 V N 3.956 123.582 119.914 -0.480 0.000 2.540 170 V HA 0.603 4.722 4.120 -0.001 0.000 0.302 170 V C -0.909 174.932 176.094 -0.422 0.000 1.035 170 V CA -0.303 61.662 62.300 -0.558 0.000 0.873 170 V CB 1.749 32.900 31.823 -1.121 0.000 0.992 170 V HN 1.023 nan 8.190 nan 0.000 0.428 171 D N 2.608 122.884 120.400 -0.207 0.000 2.505 171 D HA 0.605 5.244 4.640 -0.001 0.000 0.249 171 D C -0.762 175.535 176.300 -0.005 0.000 1.082 171 D CA -0.166 53.785 54.000 -0.081 0.000 0.839 171 D CB 2.394 43.177 40.800 -0.030 0.000 1.317 171 D HN 0.507 nan 8.370 nan 0.000 0.497 172 S N 0.739 116.478 115.700 0.065 0.000 2.568 172 S HA 0.460 4.929 4.470 -0.001 0.000 0.293 172 S C -0.928 173.791 174.600 0.198 0.000 1.089 172 S CA -0.718 57.560 58.200 0.130 0.000 0.945 172 S CB 2.093 65.394 63.200 0.168 0.000 1.077 172 S HN 0.509 nan 8.310 nan 0.000 0.485 173 H N 0.930 120.069 119.070 0.115 0.000 2.823 173 H HA 0.596 5.158 4.556 0.011 0.000 0.332 173 H C -1.366 174.072 175.328 0.183 0.000 0.980 173 H CA -0.427 55.704 56.048 0.138 0.000 1.286 173 H CB 0.640 30.469 29.762 0.113 0.000 1.541 173 H HN 0.471 nan 8.280 nan 0.000 0.521 174 M N 4.201 123.709 119.600 -0.152 0.000 2.149 174 M HA 0.216 4.695 4.480 -0.001 0.000 0.342 174 M C -1.049 175.237 176.300 -0.024 0.000 1.068 174 M CA -0.511 54.809 55.300 0.033 0.000 0.991 174 M CB 1.139 33.865 32.600 0.210 0.000 1.596 174 M HN 0.650 nan 8.290 nan 0.000 0.439 175 H N 2.787 121.868 119.070 0.018 0.000 2.511 175 H HA 0.569 5.127 4.556 0.002 0.000 0.328 175 H C -1.805 173.579 175.328 0.094 0.000 1.044 175 H CA -0.479 55.651 56.048 0.138 0.000 1.212 175 H CB 0.786 30.677 29.762 0.216 0.000 1.428 175 H HN 0.519 nan 8.280 nan 0.000 0.483 176 F N 4.115 123.781 119.950 -0.473 0.000 2.422 176 F HA 0.210 4.733 4.527 -0.006 0.000 0.333 176 F C 1.435 177.036 175.800 -0.331 0.000 1.095 176 F CA -0.828 57.037 58.000 -0.225 0.000 1.038 176 F CB 1.538 40.444 39.000 -0.156 0.000 1.156 176 F HN 0.511 nan 8.300 nan 0.000 0.483 177 K N 0.958 121.402 120.400 0.073 0.000 2.057 177 K HA -0.020 4.299 4.320 -0.001 0.000 0.207 177 K C 0.174 176.820 176.600 0.075 0.000 1.049 177 K CA 1.232 57.570 56.287 0.085 0.000 0.931 177 K CB 0.002 32.574 32.500 0.120 0.000 0.714 177 K HN 0.556 nan 8.250 nan 0.000 0.440 178 S N -0.650 115.107 115.700 0.096 0.000 2.704 178 S HA 0.699 5.168 4.470 -0.001 0.000 0.305 178 S C -0.867 173.745 174.600 0.021 0.000 1.107 178 S CA -0.612 57.622 58.200 0.057 0.000 0.993 178 S CB 1.575 64.808 63.200 0.055 0.000 1.110 178 S HN 0.378 nan 8.310 nan 0.000 0.534 179 A N 1.069 123.873 122.820 -0.028 0.000 2.531 179 A HA 0.304 4.623 4.320 -0.001 0.000 0.236 179 A C 0.227 177.697 177.584 -0.190 0.000 1.062 179 A CA -0.106 51.868 52.037 -0.104 0.000 0.760 179 A CB -0.674 18.267 19.000 -0.098 0.000 0.995 179 A HN 0.698 nan 8.150 nan 0.000 0.501 180 I N 2.458 122.799 120.570 -0.383 0.000 2.872 180 I HA -0.070 4.099 4.170 -0.001 0.000 0.291 180 I C 1.434 177.339 176.117 -0.353 0.000 1.216 180 I CA 0.195 61.132 61.300 -0.605 0.000 1.424 180 I CB 0.227 37.772 38.000 -0.758 0.000 1.351 180 I HN 0.701 nan 8.210 nan 0.000 0.592 181 H N 8.128 126.936 119.070 -0.436 0.000 3.064 181 H HA -0.017 4.538 4.556 -0.002 0.000 0.329 181 H C -1.603 173.525 175.328 -0.334 0.000 1.020 181 H CA -0.883 54.908 56.048 -0.429 0.000 1.402 181 H CB 1.161 30.589 29.762 -0.557 0.000 1.379 181 H HN 0.340 nan 8.280 nan 0.000 0.594 182 P HA -0.169 nan 4.420 nan 0.000 0.220 182 P C 1.477 178.657 177.300 -0.199 0.000 1.148 182 P CA 1.602 64.492 63.100 -0.349 0.000 0.803 182 P CB 0.038 31.508 31.700 -0.384 0.000 0.782 183 S N -1.076 114.586 115.700 -0.063 0.000 2.419 183 S HA -0.097 4.373 4.470 -0.001 0.000 0.233 183 S C 1.873 176.506 174.600 0.056 0.000 1.016 183 S CA 0.843 59.027 58.200 -0.027 0.000 0.974 183 S CB -1.032 62.171 63.200 0.005 0.000 0.786 183 S HN -0.058 nan 8.310 nan 0.000 0.492 184 I N 1.316 121.905 120.570 0.031 0.000 2.429 184 I HA 0.151 4.320 4.170 -0.001 0.000 0.247 184 I C 2.392 178.469 176.117 -0.067 0.000 1.099 184 I CA 0.570 61.865 61.300 -0.007 0.000 1.422 184 I CB -1.288 36.620 38.000 -0.152 0.000 1.112 184 I HN 0.316 nan 8.210 nan 0.000 0.430 185 L N 0.336 121.485 121.223 -0.124 0.000 2.191 185 L HA -0.171 4.168 4.340 -0.001 0.000 0.212 185 L C 1.985 178.809 176.870 -0.076 0.000 1.103 185 L CA 1.185 55.955 54.840 -0.116 0.000 0.769 185 L CB -0.430 41.542 42.059 -0.146 0.000 0.908 185 L HN 0.352 nan 8.230 nan 0.000 0.438 186 Q N -0.775 118.982 119.800 -0.072 0.000 2.365 186 Q HA -0.056 4.283 4.340 -0.001 0.000 0.203 186 Q C 1.243 177.229 176.000 -0.023 0.000 0.929 186 Q CA -0.037 55.731 55.803 -0.058 0.000 0.948 186 Q CB -0.000 28.685 28.738 -0.087 0.000 1.043 186 Q HN 0.338 nan 8.270 nan 0.000 0.505 187 N N 0.643 119.351 118.700 0.013 0.000 2.396 187 N HA -0.073 4.666 4.740 -0.001 0.000 0.180 187 N C 1.041 176.570 175.510 0.031 0.000 1.028 187 N CA 1.185 54.276 53.050 0.069 0.000 0.893 187 N CB 0.007 38.562 38.487 0.113 0.000 0.967 187 N HN 0.338 nan 8.380 nan 0.000 0.440 188 G N -1.717 107.086 108.800 0.005 0.000 2.179 188 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.257 188 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.257 188 G C 0.338 175.235 174.900 -0.005 0.000 1.010 188 G CA 0.741 45.842 45.100 0.002 0.000 0.736 188 G HN 0.863 nan 8.290 nan 0.000 0.513 189 G N -1.496 107.287 108.800 -0.027 0.000 2.313 189 G HA2 0.687 4.646 3.960 -0.001 0.000 0.296 189 G HA3 0.687 4.646 3.960 -0.001 0.000 0.296 189 G C -3.122 171.680 174.900 -0.164 0.000 1.356 189 G CA 0.100 45.160 45.100 -0.066 0.000 0.833 189 G HN 0.489 nan 8.290 nan 0.000 0.552 190 P HA 0.434 nan 4.420 nan 0.000 0.274 190 P C -0.467 176.394 177.300 -0.732 0.000 1.246 190 P CA -0.194 62.523 63.100 -0.639 0.000 0.795 190 P CB 0.803 31.782 31.700 -1.202 0.000 1.006 191 M N 0.818 119.966 119.600 -0.753 0.000 2.508 191 M HA 0.423 4.903 4.480 -0.001 0.000 0.327 191 M C -0.390 175.292 176.300 -1.029 0.000 1.160 191 M CA -0.398 54.452 55.300 -0.750 0.000 0.980 191 M CB 1.018 33.377 32.600 -0.402 0.000 1.693 191 M HN 0.246 nan 8.290 nan 0.000 0.452 192 F N 0.718 120.268 119.950 -0.667 0.000 2.469 192 F HA 0.668 5.195 4.527 -0.000 0.000 0.332 192 F C 0.253 175.624 175.800 -0.715 0.000 1.103 192 F CA -0.864 56.674 58.000 -0.769 0.000 0.979 192 F CB 1.694 39.937 39.000 -1.261 0.000 1.137 192 F HN 0.603 nan 8.300 nan 0.000 0.463 193 A N 3.887 126.578 122.820 -0.214 0.000 2.323 193 A HA 0.538 4.857 4.320 -0.001 0.000 0.305 193 A C -1.382 176.205 177.584 0.005 0.000 1.275 193 A CA -0.484 51.455 52.037 -0.163 0.000 0.804 193 A CB 0.070 18.923 19.000 -0.245 0.000 1.152 193 A HN 0.669 nan 8.150 nan 0.000 0.487 194 F N 3.308 123.302 119.950 0.073 0.000 2.427 194 F HA 0.635 5.161 4.527 -0.002 0.000 0.352 194 F C 0.416 176.227 175.800 0.018 0.000 1.100 194 F CA 0.075 58.148 58.000 0.123 0.000 1.191 194 F CB 0.668 39.831 39.000 0.271 0.000 1.128 194 F HN 0.568 nan 8.300 nan 0.000 0.533 195 R N 5.945 125.959 120.500 -0.810 0.000 2.686 195 R HA 0.601 4.940 4.340 -0.001 0.000 0.283 195 R C -1.123 174.711 176.300 -0.777 0.000 0.978 195 R CA -1.158 54.570 56.100 -0.619 0.000 0.897 195 R CB 2.638 32.708 30.300 -0.383 0.000 1.192 195 R HN 0.816 nan 8.270 nan 0.000 0.457 196 R N -0.269 120.003 120.500 -0.381 0.000 2.764 196 R HA 0.698 5.037 4.340 -0.001 0.000 0.270 196 R C -1.132 175.188 176.300 0.032 0.000 1.014 196 R CA -0.963 55.030 56.100 -0.179 0.000 0.904 196 R CB 1.577 31.831 30.300 -0.078 0.000 1.236 196 R HN 0.366 nan 8.270 nan 0.000 0.466 197 V N -2.222 117.727 119.914 0.059 0.000 2.962 197 V HA 0.614 4.733 4.120 -0.001 0.000 0.313 197 V C -0.865 175.300 176.094 0.118 0.000 1.099 197 V CA -0.976 61.383 62.300 0.099 0.000 0.971 197 V CB 2.085 33.968 31.823 0.101 0.000 1.028 197 V HN 0.902 nan 8.190 nan 0.000 0.430 198 E N 1.972 122.239 120.200 0.113 0.000 2.145 198 E HA 0.563 4.912 4.350 -0.001 0.000 0.270 198 E C -1.114 175.507 176.600 0.035 0.000 0.906 198 E CA -0.409 56.046 56.400 0.092 0.000 0.761 198 E CB 2.191 31.959 29.700 0.113 0.000 1.116 198 E HN 0.821 nan 8.360 nan 0.000 0.408 199 E N 1.819 122.015 120.200 -0.006 0.000 2.212 199 E HA 0.292 4.641 4.350 -0.001 0.000 0.268 199 E C -1.161 175.302 176.600 -0.229 0.000 0.902 199 E CA -0.684 55.590 56.400 -0.210 0.000 0.779 199 E CB 1.514 31.058 29.700 -0.259 0.000 1.172 199 E HN 0.201 nan 8.360 nan 0.000 0.409 200 D N 1.968 122.181 120.400 -0.312 0.000 2.364 200 D HA 0.181 4.821 4.640 -0.001 0.000 0.251 200 D C -1.464 174.807 176.300 -0.048 0.000 1.282 200 D CA -0.490 53.433 54.000 -0.128 0.000 0.927 200 D CB 0.138 40.923 40.800 -0.025 0.000 1.267 200 D HN 0.360 nan 8.370 nan 0.000 0.531 201 H N 0.183 119.192 119.070 -0.102 0.000 2.569 201 H HA 0.649 5.204 4.556 -0.002 0.000 0.357 201 H C 0.259 175.511 175.328 -0.128 0.000 1.153 201 H CA -0.684 55.252 56.048 -0.186 0.000 1.193 201 H CB 1.878 31.368 29.762 -0.453 0.000 1.602 201 H HN 0.327 nan 8.280 nan 0.000 0.523 202 S N 0.633 116.342 115.700 0.015 0.000 2.806 202 S HA 0.166 4.635 4.470 -0.001 0.000 0.315 202 S C 0.913 175.455 174.600 -0.097 0.000 1.127 202 S CA -0.677 57.507 58.200 -0.026 0.000 0.918 202 S CB 1.129 64.317 63.200 -0.020 0.000 1.240 202 S HN 0.648 nan 8.310 nan 0.000 0.552 203 N N -0.084 118.555 118.700 -0.101 0.000 2.550 203 N HA -0.037 4.702 4.740 -0.001 0.000 0.186 203 N C 1.041 176.456 175.510 -0.158 0.000 1.110 203 N CA 1.397 54.352 53.050 -0.158 0.000 0.912 203 N CB -0.638 37.768 38.487 -0.135 0.000 0.968 203 N HN 0.800 nan 8.380 nan 0.000 0.448 204 T N -4.858 109.630 114.554 -0.110 0.000 2.958 204 T HA 0.252 4.601 4.350 -0.001 0.000 0.256 204 T C -0.047 174.607 174.700 -0.075 0.000 0.983 204 T CA -0.385 61.662 62.100 -0.089 0.000 0.924 204 T CB 0.263 69.097 68.868 -0.057 0.000 1.136 204 T HN 0.133 nan 8.240 nan 0.000 0.506 205 E N 1.005 121.163 120.200 -0.071 0.000 2.260 205 E HA 0.605 4.954 4.350 -0.001 0.000 0.266 205 E C -1.886 174.693 176.600 -0.036 0.000 0.887 205 E CA -0.768 55.607 56.400 -0.043 0.000 0.777 205 E CB 2.351 32.041 29.700 -0.017 0.000 1.205 205 E HN 0.072 nan 8.360 nan 0.000 0.414 206 L N 1.487 122.686 121.223 -0.040 0.000 2.342 206 L HA 0.796 5.135 4.340 -0.001 0.000 0.271 206 L C 0.174 177.127 176.870 0.138 0.000 1.008 206 L CA -0.387 54.442 54.840 -0.019 0.000 0.818 206 L CB 2.172 44.047 42.059 -0.307 0.000 1.296 206 L HN 0.648 nan 8.230 nan 0.000 0.427 207 G N 2.344 111.340 108.800 0.327 0.000 2.753 207 G HA2 0.695 4.654 3.960 -0.001 0.000 0.297 207 G HA3 0.695 4.654 3.960 -0.001 0.000 0.297 207 G C -1.583 173.411 174.900 0.156 0.000 1.430 207 G CA -0.416 44.784 45.100 0.167 0.000 1.040 207 G HN 0.687 nan 8.290 nan 0.000 0.530 208 I N -0.967 119.675 120.570 0.120 0.000 2.828 208 I HA 0.873 5.043 4.170 -0.001 0.000 0.302 208 I C -1.168 174.961 176.117 0.021 0.000 1.101 208 I CA -1.429 59.923 61.300 0.086 0.000 1.031 208 I CB 2.518 40.609 38.000 0.152 0.000 1.231 208 I HN 0.245 nan 8.210 nan 0.000 0.427 209 V N 3.314 123.227 119.914 -0.002 0.000 2.495 209 V HA 0.500 4.619 4.120 -0.001 0.000 0.298 209 V C -0.384 175.645 176.094 -0.108 0.000 1.031 209 V CA -0.360 61.887 62.300 -0.088 0.000 0.871 209 V CB 1.486 33.268 31.823 -0.069 0.000 0.988 209 V HN 0.879 nan 8.190 nan 0.000 0.432 210 E N 3.123 123.194 120.200 -0.214 0.000 2.222 210 E HA 0.579 4.928 4.350 -0.001 0.000 0.267 210 E C -1.963 174.424 176.600 -0.355 0.000 0.884 210 E CA -0.618 55.697 56.400 -0.141 0.000 0.764 210 E CB 1.888 31.584 29.700 -0.007 0.000 1.169 210 E HN 0.617 nan 8.360 nan 0.000 0.413 211 Y N 1.720 122.021 120.300 0.001 0.000 2.377 211 Y HA 0.356 4.905 4.550 -0.002 0.000 0.339 211 Y C -0.175 175.630 175.900 -0.158 0.000 1.011 211 Y CA -0.606 57.463 58.100 -0.052 0.000 1.093 211 Y CB 2.096 40.600 38.460 0.072 0.000 1.201 211 Y HN 0.380 nan 8.280 nan 0.000 0.455 212 Q N 3.371 123.061 119.800 -0.183 0.000 2.285 212 Q HA 0.420 4.759 4.340 -0.001 0.000 0.269 212 Q C -1.695 174.100 176.000 -0.342 0.000 1.030 212 Q CA -0.839 54.864 55.803 -0.167 0.000 0.788 212 Q CB 2.425 31.142 28.738 -0.035 0.000 1.266 212 Q HN 0.640 nan 8.270 nan 0.000 0.438 213 H N 0.713 119.923 119.070 0.233 0.000 2.924 213 H HA 0.522 5.077 4.556 -0.001 0.000 0.333 213 H C -1.028 174.379 175.328 0.131 0.000 0.979 213 H CA -0.449 55.712 56.048 0.188 0.000 1.326 213 H CB 1.687 31.587 29.762 0.231 0.000 1.600 213 H HN 0.756 nan 8.280 nan 0.000 0.520 214 A N 3.644 126.431 122.820 -0.055 0.000 2.295 214 A HA 0.782 5.101 4.320 -0.001 0.000 0.318 214 A C -0.751 176.734 177.584 -0.166 0.000 1.134 214 A CA -0.489 51.325 52.037 -0.372 0.000 0.827 214 A CB 0.444 18.692 19.000 -1.254 0.000 1.136 214 A HN 0.569 nan 8.150 nan 0.000 0.493 215 F N -0.966 118.844 119.950 -0.234 0.000 2.693 215 F HA 0.622 5.150 4.527 0.001 0.000 0.309 215 F C 0.223 175.974 175.800 -0.083 0.000 1.129 215 F CA -0.924 56.983 58.000 -0.155 0.000 0.948 215 F CB 1.773 40.732 39.000 -0.068 0.000 1.315 215 F HN 0.562 nan 8.300 nan 0.000 0.447 216 K N 0.036 120.467 120.400 0.052 0.000 2.168 216 K HA 0.186 4.505 4.320 -0.001 0.000 0.201 216 K C -0.040 176.774 176.600 0.356 0.000 1.049 216 K CA 1.415 57.747 56.287 0.075 0.000 0.974 216 K CB 0.249 32.736 32.500 -0.021 0.000 0.792 216 K HN 0.909 nan 8.250 nan 0.000 0.463 217 T N 0.175 114.959 114.554 0.383 0.000 2.909 217 T HA 0.485 4.834 4.350 -0.001 0.000 0.299 217 T C -2.662 172.097 174.700 0.098 0.000 1.073 217 T CA -1.791 60.488 62.100 0.300 0.000 0.999 217 T CB 2.018 70.956 68.868 0.116 0.000 1.098 217 T HN -0.060 nan 8.240 nan 0.000 0.477 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P CA 0.000 62.741 63.100 -0.599 0.000 0.800 218 P CB 0.000 31.301 31.700 -0.665 0.000 0.726