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 2ore_1_E DATA FIRST_RESID 3 DATA SEQUENCE KNRAFLKWAG GKYPLLDDIK RHLPKGECLV EPFVGAGSVF LNTDFSRYIL DATA SEQUENCE ADINSDLISL YNIVKMRTDE YVQAARELFV PETNCAEVYY QFREEFNKSQ DATA SEQUENCE DPFRRAVLFL YLNRYGYNGL CRYNLRGEFN VPFGRYKKPY FPEAELYHFA DATA SEQUENCE EKAQNAFFYC ESYADSMARA DDASVVYCDP PYAPLXXXXX XXXXXXXSFT DATA SEQUENCE LEQQAHLAEI AEGLVERHIP VLISNHDTML TREWYQRAKL HVVKVXXXXX DATA SEQUENCE XXXXXXXKVD ELLALYKP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.739 176.600 0.232 0.000 0.988 3 K CA 0.000 56.344 56.287 0.095 0.000 0.838 3 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 4 N N 1.651 120.469 118.700 0.196 0.000 2.453 4 N HA 0.268 5.008 4.740 0.000 0.000 0.253 4 N C -0.363 175.308 175.510 0.268 0.000 1.252 4 N CA 0.014 53.200 53.050 0.227 0.000 0.917 4 N CB 0.700 39.355 38.487 0.280 0.000 1.117 4 N HN 0.557 nan 8.380 nan 0.000 0.442 5 R N 0.427 121.040 120.500 0.188 0.000 2.637 5 R HA 0.535 4.875 4.340 0.000 0.000 0.291 5 R C -0.408 175.965 176.300 0.121 0.000 0.963 5 R CA -0.807 55.345 56.100 0.087 0.000 0.901 5 R CB 1.593 31.855 30.300 -0.064 0.000 1.160 5 R HN 0.578 nan 8.270 nan 0.000 0.457 6 A N 2.100 124.965 122.820 0.075 0.000 2.386 6 A HA 0.164 4.484 4.320 0.000 0.000 0.248 6 A C 0.637 178.249 177.584 0.047 0.000 1.082 6 A CA -0.240 51.818 52.037 0.035 0.000 0.789 6 A CB -0.068 18.905 19.000 -0.045 0.000 1.025 6 A HN 0.831 nan 8.150 nan 0.000 0.490 7 F N 0.140 120.122 119.950 0.053 0.000 2.710 7 F HA 0.392 4.920 4.527 0.000 0.000 0.298 7 F C 0.036 175.851 175.800 0.025 0.000 1.137 7 F CA -0.176 57.822 58.000 -0.005 0.000 1.444 7 F CB -0.509 38.422 39.000 -0.115 0.000 1.111 7 F HN 0.180 nan 8.300 nan 0.000 0.580 8 L N 1.825 122.890 121.223 -0.263 0.000 2.325 8 L HA 0.405 4.745 4.340 0.000 0.000 0.278 8 L C -0.132 176.796 176.870 0.097 0.000 1.023 8 L CA -0.887 53.929 54.840 -0.040 0.000 0.811 8 L CB 1.793 43.775 42.059 -0.128 0.000 1.249 8 L HN -0.099 nan 8.230 nan 0.000 0.431 9 K N 3.450 123.938 120.400 0.148 0.000 2.263 9 K HA 0.232 4.552 4.320 0.000 0.000 0.282 9 K C -1.181 175.557 176.600 0.230 0.000 1.089 9 K CA -0.222 56.147 56.287 0.136 0.000 0.907 9 K CB 1.007 33.530 32.500 0.037 0.000 1.148 9 K HN 0.458 nan 8.250 nan 0.000 0.470 10 W N 1.962 123.266 121.300 0.006 0.000 2.785 10 W HA 0.385 5.045 4.660 0.000 0.000 0.333 10 W C -0.867 175.680 176.519 0.046 0.000 1.062 10 W CA -0.970 56.394 57.345 0.031 0.000 1.233 10 W CB 1.657 31.143 29.460 0.043 0.000 1.413 10 W HN 0.523 nan 8.180 nan 0.000 0.489 11 A N 2.917 125.633 122.820 -0.172 0.000 2.473 11 A HA 0.475 4.795 4.320 0.000 0.000 0.282 11 A C 0.868 178.491 177.584 0.066 0.000 1.163 11 A CA 1.240 53.240 52.037 -0.061 0.000 0.827 11 A CB -0.615 18.288 19.000 -0.161 0.000 1.098 11 A HN 1.486 nan 8.150 nan 0.000 0.515 12 G N 1.913 110.818 108.800 0.175 0.000 2.234 12 G HA2 0.098 4.058 3.960 0.000 0.000 0.153 12 G HA3 0.098 4.058 3.960 0.000 0.000 0.153 12 G C 0.676 175.722 174.900 0.244 0.000 1.013 12 G CA 0.002 45.198 45.100 0.161 0.000 0.712 12 G HN 1.739 nan 8.290 nan 0.000 0.491 13 G N 0.553 109.515 108.800 0.269 0.000 2.138 13 G HA2 0.475 4.435 3.960 0.000 0.000 0.256 13 G HA3 0.475 4.435 3.960 0.000 0.000 0.256 13 G C 0.837 175.893 174.900 0.260 0.000 1.141 13 G CA 1.193 46.447 45.100 0.257 0.000 0.967 13 G HN 1.381 nan 8.290 nan 0.000 0.435 14 K N 2.659 123.209 120.400 0.250 0.000 2.476 14 K HA 0.092 4.412 4.320 0.000 0.000 0.196 14 K C 1.570 178.292 176.600 0.205 0.000 1.025 14 K CA 0.459 56.882 56.287 0.226 0.000 1.138 14 K CB -0.673 31.954 32.500 0.211 0.000 0.860 14 K HN 0.759 nan 8.250 nan 0.000 0.515 15 Y N 1.944 122.308 120.300 0.107 0.000 2.181 15 Y HA -0.202 4.348 4.550 0.000 0.000 0.284 15 Y C -0.780 175.164 175.900 0.074 0.000 1.179 15 Y CA 2.358 60.507 58.100 0.081 0.000 1.179 15 Y CB -0.673 37.834 38.460 0.079 0.000 0.973 15 Y HN 0.326 nan 8.280 nan 0.000 0.519 16 P HA -0.138 nan 4.420 nan 0.000 0.211 16 P C 1.890 179.198 177.300 0.013 0.000 1.191 16 P CA 1.635 64.765 63.100 0.050 0.000 0.909 16 P CB -0.152 31.621 31.700 0.121 0.000 0.770 17 L N -1.050 120.218 121.223 0.075 0.000 2.129 17 L HA -0.217 4.124 4.340 0.000 0.000 0.212 17 L C 2.406 179.294 176.870 0.030 0.000 1.087 17 L CA 1.010 55.895 54.840 0.075 0.000 0.757 17 L CB -1.026 41.115 42.059 0.135 0.000 0.896 17 L HN -0.000 nan 8.230 nan 0.000 0.434 18 L N -0.010 121.215 121.223 0.003 0.000 2.244 18 L HA -0.461 3.879 4.340 0.000 0.000 0.239 18 L C 2.170 179.011 176.870 -0.049 0.000 1.131 18 L CA 2.392 57.208 54.840 -0.040 0.000 0.854 18 L CB -0.866 41.135 42.059 -0.097 0.000 0.951 18 L HN 0.418 nan 8.230 nan 0.000 0.449 19 D N -0.555 119.808 120.400 -0.062 0.000 2.106 19 D HA -0.206 4.434 4.640 0.000 0.000 0.191 19 D C 1.612 177.886 176.300 -0.044 0.000 0.997 19 D CA 1.808 55.772 54.000 -0.059 0.000 0.834 19 D CB -0.335 40.427 40.800 -0.063 0.000 0.956 19 D HN 0.506 nan 8.370 nan 0.000 0.448 20 D N 0.065 120.462 120.400 -0.005 0.000 2.158 20 D HA -0.135 4.505 4.640 0.000 0.000 0.197 20 D C 1.983 178.332 176.300 0.081 0.000 0.995 20 D CA 0.726 54.752 54.000 0.043 0.000 0.846 20 D CB -0.130 40.736 40.800 0.110 0.000 0.941 20 D HN 0.283 nan 8.370 nan 0.000 0.456 21 I N 0.663 121.265 120.570 0.054 0.000 2.163 21 I HA -0.219 3.951 4.170 0.000 0.000 0.240 21 I C 2.174 178.283 176.117 -0.014 0.000 1.081 21 I CA 0.907 62.227 61.300 0.033 0.000 1.353 21 I CB -0.227 37.724 38.000 -0.081 0.000 1.054 21 I HN -0.040 nan 8.210 nan 0.000 0.407 22 K N 1.022 121.393 120.400 -0.048 0.000 2.113 22 K HA -0.231 4.089 4.320 0.000 0.000 0.208 22 K C 2.480 179.032 176.600 -0.080 0.000 1.047 22 K CA 1.913 58.171 56.287 -0.048 0.000 0.928 22 K CB -0.744 31.724 32.500 -0.053 0.000 0.716 22 K HN 0.405 nan 8.250 nan 0.000 0.446 23 R N 1.262 121.675 120.500 -0.144 0.000 2.073 23 R HA -0.147 4.193 4.340 0.000 0.000 0.234 23 R C 1.946 178.035 176.300 -0.352 0.000 1.134 23 R CA 2.130 58.057 56.100 -0.288 0.000 0.952 23 R CB -1.559 28.476 30.300 -0.440 0.000 0.850 23 R HN 0.556 nan 8.270 nan 0.000 0.433 24 H N -1.308 117.723 119.070 -0.066 0.000 2.539 24 H HA 0.293 4.849 4.556 0.000 0.000 0.269 24 H C -0.112 175.224 175.328 0.013 0.000 0.980 24 H CA -0.313 55.699 56.048 -0.061 0.000 1.152 24 H CB 0.361 30.058 29.762 -0.109 0.000 1.407 24 H HN 0.285 nan 8.280 nan 0.000 0.564 25 L N 3.275 124.557 121.223 0.098 0.000 2.385 25 L HA 0.245 4.585 4.340 0.000 0.000 0.281 25 L C -2.247 174.690 176.870 0.112 0.000 1.106 25 L CA -2.221 52.694 54.840 0.125 0.000 0.856 25 L CB 0.318 42.442 42.059 0.107 0.000 1.186 25 L HN -0.077 nan 8.230 nan 0.000 0.453 26 P HA 0.259 nan 4.420 nan 0.000 0.270 26 P C -0.894 176.462 177.300 0.092 0.000 1.223 26 P CA -0.097 63.064 63.100 0.102 0.000 0.785 26 P CB 0.318 32.090 31.700 0.121 0.000 0.923 27 K N 0.686 121.099 120.400 0.020 0.000 2.118 27 K HA 0.734 5.054 4.320 0.000 0.000 0.267 27 K C 0.316 176.923 176.600 0.012 0.000 0.991 27 K CA 0.062 56.314 56.287 -0.059 0.000 0.916 27 K CB 0.943 33.381 32.500 -0.103 0.000 1.041 27 K HN 0.863 nan 8.250 nan 0.000 0.455 28 G N -0.386 108.413 108.800 -0.001 0.000 2.430 28 G HA2 0.356 4.316 3.960 0.000 0.000 0.300 28 G HA3 0.356 4.316 3.960 0.000 0.000 0.300 28 G C 0.001 174.954 174.900 0.088 0.000 1.330 28 G CA -0.040 45.103 45.100 0.071 0.000 0.813 28 G HN 0.538 nan 8.290 nan 0.000 0.487 29 E N -1.289 118.962 120.200 0.084 0.000 2.005 29 E HA 0.037 4.387 4.350 0.000 0.000 0.191 29 E C 0.886 177.555 176.600 0.115 0.000 0.987 29 E CA 1.062 57.505 56.400 0.071 0.000 0.814 29 E CB 0.124 29.846 29.700 0.037 0.000 0.772 29 E HN 0.387 nan 8.360 nan 0.000 0.453 30 C N 1.572 120.905 119.300 0.055 0.000 2.365 30 C HA 0.468 4.928 4.460 0.000 0.000 0.351 30 C C -0.559 174.322 174.990 -0.183 0.000 1.240 30 C CA -0.855 58.124 59.018 -0.064 0.000 2.062 30 C CB 0.201 27.912 27.740 -0.047 0.000 2.387 30 C HN 0.327 nan 8.230 nan 0.000 0.537 31 L N 7.682 128.582 121.223 -0.538 0.000 2.318 31 L HA 0.553 4.893 4.340 0.000 0.000 0.277 31 L C -0.634 176.026 176.870 -0.350 0.000 1.008 31 L CA -0.018 54.381 54.840 -0.736 0.000 0.846 31 L CB 1.170 42.120 42.059 -1.848 0.000 1.220 31 L HN 0.597 nan 8.230 nan 0.000 0.423 32 V N 4.951 124.755 119.914 -0.184 0.000 2.546 32 V HA 0.350 4.470 4.120 0.000 0.000 0.284 32 V C 0.141 176.208 176.094 -0.044 0.000 1.050 32 V CA -0.494 61.746 62.300 -0.101 0.000 0.981 32 V CB 1.635 33.406 31.823 -0.088 0.000 0.990 32 V HN 0.762 nan 8.190 nan 0.000 0.474 33 E N 5.322 125.504 120.200 -0.030 0.000 2.402 33 E HA 0.363 4.713 4.350 0.000 0.000 0.244 33 E C -2.184 174.388 176.600 -0.046 0.000 0.945 33 E CA -1.640 54.774 56.400 0.025 0.000 0.774 33 E CB 2.106 31.861 29.700 0.093 0.000 1.296 33 E HN 0.396 nan 8.360 nan 0.000 0.414 34 P HA -0.073 nan 4.420 nan 0.000 0.218 34 P C -0.417 176.494 177.300 -0.648 0.000 1.149 34 P CA 1.008 63.858 63.100 -0.417 0.000 0.817 34 P CB 0.189 31.570 31.700 -0.531 0.000 0.785 35 F N -2.242 117.693 119.950 -0.026 0.000 2.531 35 F HA 0.244 4.771 4.527 0.000 0.000 0.333 35 F C 1.301 177.116 175.800 0.024 0.000 1.292 35 F CA -0.591 57.398 58.000 -0.018 0.000 1.184 35 F CB -0.193 38.746 39.000 -0.103 0.000 1.426 35 F HN -0.338 nan 8.300 nan 0.000 0.559 36 V N 1.964 121.972 119.914 0.157 0.000 2.392 36 V HA -0.053 4.067 4.120 0.000 0.000 0.249 36 V C 1.810 177.985 176.094 0.136 0.000 1.059 36 V CA 2.361 64.755 62.300 0.157 0.000 1.051 36 V CB -0.734 31.180 31.823 0.152 0.000 0.658 36 V HN 0.936 nan 8.190 nan 0.000 0.455 37 G N -0.239 108.607 108.800 0.077 0.000 2.611 37 G HA2 -0.372 3.588 3.960 0.000 0.000 0.301 37 G HA3 -0.372 3.588 3.960 0.000 0.000 0.301 37 G C 1.123 175.721 174.900 -0.503 0.000 1.233 37 G CA 0.776 45.766 45.100 -0.183 0.000 0.993 37 G HN 1.568 nan 8.290 nan 0.000 0.553 38 A N -0.018 122.484 122.820 -0.529 0.000 2.167 38 A HA 0.504 4.824 4.320 0.000 0.000 0.214 38 A C 2.706 180.259 177.584 -0.052 0.000 1.151 38 A CA 2.044 53.864 52.037 -0.362 0.000 0.735 38 A CB -0.719 18.196 19.000 -0.141 0.000 0.802 38 A HN 2.942 nan 8.150 nan 0.000 0.467 39 G N -1.260 107.585 108.800 0.075 0.000 2.141 39 G HA2 -0.291 3.669 3.960 0.000 0.000 0.231 39 G HA3 -0.291 3.669 3.960 0.000 0.000 0.231 39 G C 1.074 176.069 174.900 0.160 0.000 0.984 39 G CA 0.910 46.132 45.100 0.204 0.000 0.660 39 G HN 0.606 nan 8.290 nan 0.000 0.525 40 S N -0.225 115.557 115.700 0.138 0.000 2.404 40 S HA -0.269 4.201 4.470 0.000 0.000 0.230 40 S C 2.465 177.124 174.600 0.098 0.000 1.046 40 S CA 2.017 60.299 58.200 0.137 0.000 1.135 40 S CB -0.703 62.605 63.200 0.180 0.000 1.056 40 S HN 0.793 nan 8.310 nan 0.000 0.426 41 V N 2.151 122.130 119.914 0.109 0.000 2.231 41 V HA -0.218 3.902 4.120 0.000 0.000 0.248 41 V C 2.029 178.192 176.094 0.116 0.000 1.054 41 V CA 2.301 64.633 62.300 0.054 0.000 1.015 41 V CB -1.101 30.690 31.823 -0.053 0.000 0.638 41 V HN 0.508 nan 8.190 nan 0.000 0.444 42 F N 0.965 120.908 119.950 -0.012 0.000 2.087 42 F HA -0.231 4.297 4.527 0.000 0.000 0.299 42 F C 1.945 177.608 175.800 -0.229 0.000 1.100 42 F CA 1.799 59.708 58.000 -0.152 0.000 1.226 42 F CB -0.622 38.148 39.000 -0.384 0.000 0.983 42 F HN 0.074 nan 8.300 nan 0.000 0.479 43 L N 0.181 121.030 121.223 -0.624 0.000 2.549 43 L HA -0.102 4.238 4.340 0.000 0.000 0.229 43 L C 0.692 177.420 176.870 -0.236 0.000 1.158 43 L CA 0.701 55.134 54.840 -0.678 0.000 0.842 43 L CB -0.627 41.217 42.059 -0.358 0.000 0.952 43 L HN 0.256 nan 8.230 nan 0.000 0.452 44 N N -0.253 118.393 118.700 -0.090 0.000 2.433 44 N HA 0.130 4.870 4.740 0.000 0.000 0.270 44 N C -0.239 175.310 175.510 0.065 0.000 1.354 44 N CA 0.185 53.243 53.050 0.014 0.000 0.889 44 N CB 1.194 39.700 38.487 0.032 0.000 1.285 44 N HN 0.215 nan 8.380 nan 0.000 0.503 45 T N -4.228 110.407 114.554 0.135 0.000 2.841 45 T HA 0.591 4.941 4.350 0.000 0.000 0.296 45 T C -0.721 174.157 174.700 0.297 0.000 1.166 45 T CA -0.656 61.597 62.100 0.256 0.000 1.007 45 T CB 1.844 71.036 68.868 0.540 0.000 1.253 45 T HN -0.024 nan 8.240 nan 0.000 0.511 46 D N 0.832 121.334 120.400 0.171 0.000 2.412 46 D HA 0.586 5.226 4.640 0.000 0.000 0.276 46 D C -0.971 175.327 176.300 -0.004 0.000 1.196 46 D CA -0.666 53.413 54.000 0.132 0.000 0.905 46 D CB 0.006 40.819 40.800 0.021 0.000 1.081 46 D HN 0.440 nan 8.370 nan 0.000 0.502 47 F N 0.590 120.519 119.950 -0.035 0.000 2.440 47 F HA 0.397 4.924 4.527 0.000 0.000 0.328 47 F C 2.260 177.989 175.800 -0.119 0.000 1.070 47 F CA -0.631 57.245 58.000 -0.207 0.000 1.011 47 F CB 2.258 40.921 39.000 -0.562 0.000 1.226 47 F HN 0.275 nan 8.300 nan 0.000 0.491 48 S N 1.137 116.879 115.700 0.070 0.000 2.382 48 S HA -0.056 4.414 4.470 0.000 0.000 0.228 48 S C 0.424 175.069 174.600 0.074 0.000 1.027 48 S CA 0.663 58.899 58.200 0.060 0.000 0.991 48 S CB -0.379 62.840 63.200 0.032 0.000 0.823 48 S HN 0.721 nan 8.310 nan 0.000 0.469 49 R N -1.581 118.926 120.500 0.011 0.000 2.734 49 R HA 0.701 5.041 4.340 0.000 0.000 0.271 49 R C -2.020 174.192 176.300 -0.147 0.000 1.021 49 R CA -1.048 55.070 56.100 0.030 0.000 0.893 49 R CB 0.688 31.007 30.300 0.032 0.000 1.244 49 R HN 0.166 nan 8.270 nan 0.000 0.464 50 Y N 0.226 120.448 120.300 -0.129 0.000 2.605 50 Y HA 0.610 5.160 4.550 0.000 0.000 0.343 50 Y C -0.274 175.504 175.900 -0.203 0.000 1.036 50 Y CA -1.210 56.753 58.100 -0.228 0.000 1.065 50 Y CB 2.391 40.606 38.460 -0.409 0.000 1.288 50 Y HN 0.405 nan 8.280 nan 0.000 0.481 51 I N 3.664 124.219 120.570 -0.025 0.000 2.466 51 I HA 0.310 4.480 4.170 0.000 0.000 0.279 51 I C -1.397 174.673 176.117 -0.078 0.000 1.033 51 I CA -0.265 61.037 61.300 0.002 0.000 1.123 51 I CB 0.765 38.767 38.000 0.003 0.000 1.237 51 I HN 0.271 nan 8.210 nan 0.000 0.460 52 L N 5.983 127.091 121.223 -0.192 0.000 2.265 52 L HA 0.825 5.165 4.340 0.000 0.000 0.289 52 L C 0.232 177.133 176.870 0.051 0.000 1.033 52 L CA -0.359 54.379 54.840 -0.170 0.000 0.814 52 L CB 1.373 43.166 42.059 -0.443 0.000 1.203 52 L HN 0.589 nan 8.230 nan 0.000 0.423 53 A N 2.988 125.840 122.820 0.053 0.000 2.387 53 A HA 0.867 5.187 4.320 0.000 0.000 0.303 53 A C -1.203 176.406 177.584 0.042 0.000 1.145 53 A CA -0.418 51.666 52.037 0.079 0.000 0.801 53 A CB 2.082 21.079 19.000 -0.005 0.000 1.342 53 A HN 0.718 nan 8.150 nan 0.000 0.440 54 D N -0.457 119.966 120.400 0.037 0.000 2.751 54 D HA 0.085 4.725 4.640 0.000 0.000 0.236 54 D C -0.138 176.186 176.300 0.040 0.000 1.196 54 D CA -0.516 53.506 54.000 0.036 0.000 0.741 54 D CB 1.395 42.249 40.800 0.090 0.000 1.474 54 D HN 0.270 nan 8.370 nan 0.000 0.452 55 I N 2.216 122.822 120.570 0.060 0.000 2.394 55 I HA -0.027 4.143 4.170 0.000 0.000 0.251 55 I C 0.800 176.954 176.117 0.062 0.000 1.136 55 I CA 0.748 62.086 61.300 0.064 0.000 1.425 55 I CB -0.317 37.747 38.000 0.106 0.000 1.079 55 I HN 0.297 nan 8.210 nan 0.000 0.425 56 N N 0.191 118.950 118.700 0.099 0.000 2.416 56 N HA -0.049 4.691 4.740 0.000 0.000 0.265 56 N C 1.329 176.846 175.510 0.012 0.000 1.195 56 N CA 0.850 53.959 53.050 0.097 0.000 0.943 56 N CB 0.814 39.444 38.487 0.238 0.000 1.115 56 N HN 0.363 nan 8.380 nan 0.000 0.481 57 S N 2.654 118.342 115.700 -0.020 0.000 2.406 57 S HA -0.080 4.391 4.470 0.000 0.000 0.228 57 S C 1.010 175.543 174.600 -0.110 0.000 1.020 57 S CA 0.662 58.828 58.200 -0.057 0.000 0.965 57 S CB 0.083 63.253 63.200 -0.050 0.000 0.798 57 S HN 0.468 nan 8.310 nan 0.000 0.488 58 D N 1.625 121.980 120.400 -0.075 0.000 2.117 58 D HA -0.028 4.612 4.640 0.000 0.000 0.197 58 D C 1.849 177.831 176.300 -0.530 0.000 0.987 58 D CA 0.880 54.770 54.000 -0.183 0.000 0.829 58 D CB -0.539 40.318 40.800 0.095 0.000 0.961 58 D HN 0.359 nan 8.370 nan 0.000 0.460 59 L N 0.645 121.612 121.223 -0.426 0.000 1.994 59 L HA -0.141 4.199 4.340 0.000 0.000 0.208 59 L C 2.022 178.435 176.870 -0.762 0.000 1.071 59 L CA 1.372 55.816 54.840 -0.659 0.000 0.745 59 L CB -0.404 41.427 42.059 -0.380 0.000 0.892 59 L HN -0.038 nan 8.230 nan 0.000 0.431 60 I N -0.997 119.342 120.570 -0.385 0.000 2.202 60 I HA -0.247 3.923 4.170 0.000 0.000 0.242 60 I C 2.737 178.691 176.117 -0.272 0.000 1.091 60 I CA 1.663 62.826 61.300 -0.228 0.000 1.368 60 I CB -1.593 36.378 38.000 -0.048 0.000 1.058 60 I HN 0.404 nan 8.210 nan 0.000 0.410 61 S N 1.105 116.648 115.700 -0.262 0.000 2.359 61 S HA -0.229 4.241 4.470 0.000 0.000 0.223 61 S C 2.130 176.544 174.600 -0.309 0.000 1.039 61 S CA 1.697 59.759 58.200 -0.230 0.000 1.042 61 S CB -0.518 62.566 63.200 -0.194 0.000 0.915 61 S HN 0.336 nan 8.310 nan 0.000 0.439 62 L N 0.851 121.802 121.223 -0.453 0.000 1.990 62 L HA -0.117 4.223 4.340 0.000 0.000 0.213 62 L C 2.147 178.766 176.870 -0.417 0.000 1.072 62 L CA 2.134 56.673 54.840 -0.500 0.000 0.755 62 L CB -1.197 40.469 42.059 -0.655 0.000 0.889 62 L HN 0.399 nan 8.230 nan 0.000 0.432 63 Y N 0.227 120.213 120.300 -0.524 0.000 2.165 63 Y HA -0.214 4.336 4.550 0.000 0.000 0.286 63 Y C 2.698 178.189 175.900 -0.682 0.000 1.155 63 Y CA 1.220 58.892 58.100 -0.714 0.000 1.164 63 Y CB -1.288 36.526 38.460 -1.078 0.000 0.978 63 Y HN 0.375 nan 8.280 nan 0.000 0.513 64 N N 0.042 118.528 118.700 -0.357 0.000 2.149 64 N HA -0.161 4.579 4.740 0.000 0.000 0.188 64 N C 1.855 177.278 175.510 -0.145 0.000 1.019 64 N CA 1.209 54.145 53.050 -0.191 0.000 0.857 64 N CB -0.274 38.154 38.487 -0.099 0.000 0.997 64 N HN 0.229 nan 8.380 nan 0.000 0.426 65 I N 0.887 121.338 120.570 -0.198 0.000 2.142 65 I HA -0.178 3.993 4.170 0.000 0.000 0.240 65 I C 2.301 178.283 176.117 -0.225 0.000 1.078 65 I CA 0.814 62.007 61.300 -0.178 0.000 1.343 65 I CB -1.177 36.662 38.000 -0.268 0.000 1.046 65 I HN -0.105 nan 8.210 nan 0.000 0.405 66 V N 1.201 120.888 119.914 -0.378 0.000 2.392 66 V HA -0.300 3.820 4.120 0.000 0.000 0.249 66 V C 2.629 178.671 176.094 -0.087 0.000 1.059 66 V CA 1.912 64.015 62.300 -0.328 0.000 1.051 66 V CB -0.769 30.806 31.823 -0.414 0.000 0.658 66 V HN 0.441 nan 8.190 nan 0.000 0.455 67 K N -0.088 120.290 120.400 -0.036 0.000 1.984 67 K HA -0.140 4.180 4.320 0.000 0.000 0.209 67 K C 2.050 178.676 176.600 0.043 0.000 1.046 67 K CA 1.868 58.190 56.287 0.058 0.000 0.934 67 K CB -0.150 32.413 32.500 0.106 0.000 0.717 67 K HN 0.389 nan 8.250 nan 0.000 0.438 68 M N -0.191 119.422 119.600 0.021 0.000 2.541 68 M HA 0.042 4.522 4.480 0.000 0.000 0.252 68 M C 0.640 176.956 176.300 0.026 0.000 1.125 68 M CA 0.910 56.226 55.300 0.027 0.000 1.091 68 M CB 0.469 33.082 32.600 0.022 0.000 1.420 68 M HN -0.012 nan 8.290 nan 0.000 0.486 69 R N -0.538 119.980 120.500 0.031 0.000 2.698 69 R HA 0.237 4.577 4.340 0.000 0.000 0.422 69 R C 0.736 177.106 176.300 0.117 0.000 1.073 69 R CA -0.134 56.004 56.100 0.063 0.000 1.054 69 R CB 0.089 30.434 30.300 0.075 0.000 1.373 69 R HN 0.124 nan 8.270 nan 0.000 0.593 70 T N 0.931 115.534 114.554 0.082 0.000 2.493 70 T HA -0.255 4.095 4.350 0.000 0.000 0.256 70 T C 1.220 175.995 174.700 0.125 0.000 1.195 70 T CA 1.867 64.015 62.100 0.080 0.000 1.183 70 T CB -0.148 68.776 68.868 0.093 0.000 0.863 70 T HN 0.254 nan 8.240 nan 0.000 0.418 71 D N 0.562 121.055 120.400 0.155 0.000 2.106 71 D HA -0.112 4.528 4.640 0.000 0.000 0.191 71 D C 2.195 178.585 176.300 0.150 0.000 0.997 71 D CA 1.237 55.342 54.000 0.175 0.000 0.834 71 D CB -0.575 40.321 40.800 0.160 0.000 0.956 71 D HN 0.568 nan 8.370 nan 0.000 0.448 72 E N -0.684 119.599 120.200 0.137 0.000 2.086 72 E HA -0.271 4.079 4.350 0.000 0.000 0.200 72 E C 2.111 178.898 176.600 0.310 0.000 1.012 72 E CA 1.137 57.619 56.400 0.137 0.000 0.812 72 E CB -0.199 29.511 29.700 0.017 0.000 0.743 72 E HN 0.310 nan 8.360 nan 0.000 0.453 73 Y N 1.130 121.585 120.300 0.258 0.000 2.062 73 Y HA -0.277 4.273 4.550 0.000 0.000 0.272 73 Y C 2.333 178.260 175.900 0.044 0.000 1.117 73 Y CA 1.884 60.108 58.100 0.206 0.000 1.095 73 Y CB -0.840 37.649 38.460 0.048 0.000 0.985 73 Y HN -0.094 nan 8.280 nan 0.000 0.479 74 V N 0.453 120.305 119.914 -0.104 0.000 2.311 74 V HA -0.459 3.661 4.120 0.000 0.000 0.256 74 V C 2.659 178.708 176.094 -0.074 0.000 1.077 74 V CA 2.917 65.112 62.300 -0.174 0.000 1.067 74 V CB -2.210 29.496 31.823 -0.194 0.000 0.659 74 V HN 0.707 nan 8.190 nan 0.000 0.451 75 Q N -0.356 119.433 119.800 -0.019 0.000 1.993 75 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 75 Q C 2.367 178.313 176.000 -0.090 0.000 0.984 75 Q CA 2.793 58.583 55.803 -0.022 0.000 0.837 75 Q CB -1.259 27.498 28.738 0.032 0.000 0.902 75 Q HN 0.791 nan 8.270 nan 0.000 0.423 76 A N 0.791 123.575 122.820 -0.060 0.000 1.933 76 A HA 0.229 4.549 4.320 0.000 0.000 0.218 76 A C 2.726 180.176 177.584 -0.224 0.000 1.175 76 A CA 2.328 54.314 52.037 -0.084 0.000 0.628 76 A CB -0.864 18.175 19.000 0.065 0.000 0.814 76 A HN 1.181 nan 8.150 nan 0.000 0.444 77 A N -0.246 122.339 122.820 -0.392 0.000 1.902 77 A HA -0.164 4.156 4.320 0.000 0.000 0.217 77 A C 2.233 179.668 177.584 -0.249 0.000 1.181 77 A CA 1.698 53.519 52.037 -0.360 0.000 0.623 77 A CB -0.494 18.111 19.000 -0.658 0.000 0.818 77 A HN 0.555 nan 8.150 nan 0.000 0.443 78 R N 0.051 120.238 120.500 -0.522 0.000 2.152 78 R HA -0.130 4.210 4.340 0.000 0.000 0.232 78 R C 1.620 177.648 176.300 -0.454 0.000 1.117 78 R CA 1.488 56.939 56.100 -1.081 0.000 0.981 78 R CB -0.237 29.475 30.300 -0.981 0.000 0.870 78 R HN 0.634 nan 8.270 nan 0.000 0.451 79 E N 0.294 120.348 120.200 -0.242 0.000 2.338 79 E HA -0.154 4.196 4.350 0.000 0.000 0.197 79 E C 1.738 178.300 176.600 -0.064 0.000 1.007 79 E CA 0.736 57.060 56.400 -0.127 0.000 0.849 79 E CB 0.108 29.748 29.700 -0.100 0.000 0.774 79 E HN 0.471 nan 8.360 nan 0.000 0.506 80 L N -0.417 120.793 121.223 -0.022 0.000 2.249 80 L HA 0.038 4.378 4.340 0.000 0.000 0.207 80 L C 0.615 177.551 176.870 0.109 0.000 1.090 80 L CA 0.125 54.964 54.840 -0.002 0.000 0.802 80 L CB -0.013 41.990 42.059 -0.093 0.000 0.947 80 L HN 0.007 nan 8.230 nan 0.000 0.453 81 F N 2.164 122.084 119.950 -0.049 0.000 2.619 81 F HA 0.237 4.764 4.527 0.000 0.000 0.350 81 F C 0.364 176.219 175.800 0.091 0.000 1.259 81 F CA -0.563 57.513 58.000 0.127 0.000 1.204 81 F CB -0.385 38.660 39.000 0.074 0.000 1.556 81 F HN -0.218 nan 8.300 nan 0.000 0.650 82 V N 0.217 120.277 119.914 0.244 0.000 3.165 82 V HA 0.593 4.713 4.120 0.000 0.000 0.309 82 V C -2.588 173.631 176.094 0.208 0.000 1.267 82 V CA -1.855 60.550 62.300 0.174 0.000 1.067 82 V CB 1.809 33.685 31.823 0.090 0.000 1.082 82 V HN 0.019 nan 8.190 nan 0.000 0.451 83 P HA 0.099 nan 4.420 nan 0.000 0.219 83 P C 1.156 178.530 177.300 0.123 0.000 1.154 83 P CA 1.132 64.322 63.100 0.150 0.000 0.826 83 P CB 0.195 31.958 31.700 0.104 0.000 0.795 84 E N -0.660 119.584 120.200 0.074 0.000 2.233 84 E HA -0.168 4.182 4.350 0.000 0.000 0.199 84 E C 1.563 178.157 176.600 -0.009 0.000 1.004 84 E CA 1.888 58.304 56.400 0.027 0.000 0.819 84 E CB -1.281 28.424 29.700 0.009 0.000 0.738 84 E HN 0.370 nan 8.360 nan 0.000 0.478 85 T N -2.521 112.047 114.554 0.024 0.000 3.134 85 T HA 0.125 4.475 4.350 0.000 0.000 0.260 85 T C 0.445 175.231 174.700 0.143 0.000 1.027 85 T CA -0.471 61.589 62.100 -0.067 0.000 0.913 85 T CB -0.071 68.706 68.868 -0.152 0.000 1.046 85 T HN -0.144 nan 8.240 nan 0.000 0.553 86 N N 2.304 121.184 118.700 0.300 0.000 2.955 86 N HA 0.408 5.148 4.740 0.000 0.000 0.242 86 N C -0.876 174.787 175.510 0.254 0.000 1.123 86 N CA -0.442 52.913 53.050 0.509 0.000 0.949 86 N CB -0.020 38.765 38.487 0.497 0.000 1.214 86 N HN 0.681 nan 8.380 nan 0.000 0.504 87 C N -0.479 118.739 119.300 -0.138 0.000 3.249 87 C HA 0.633 5.093 4.460 0.000 0.000 0.358 87 C C 1.727 176.248 174.990 -0.782 0.000 1.187 87 C CA -0.542 58.267 59.018 -0.347 0.000 1.170 87 C CB 0.438 28.130 27.740 -0.081 0.000 1.478 87 C HN 0.408 nan 8.230 nan 0.000 0.508 88 A N 1.162 123.615 122.820 -0.612 0.000 1.869 88 A HA 0.045 4.366 4.320 0.000 0.000 0.218 88 A C 2.153 179.755 177.584 0.030 0.000 1.203 88 A CA 4.709 56.629 52.037 -0.195 0.000 0.638 88 A CB -1.651 17.445 19.000 0.161 0.000 0.831 88 A HN 2.179 nan 8.150 nan 0.000 0.450 89 E N -1.022 119.162 120.200 -0.026 0.000 2.082 89 E HA -0.253 4.097 4.350 0.000 0.000 0.215 89 E C 2.134 178.677 176.600 -0.095 0.000 1.048 89 E CA 2.485 58.867 56.400 -0.030 0.000 0.869 89 E CB -1.464 28.199 29.700 -0.062 0.000 0.773 89 E HN 0.565 nan 8.360 nan 0.000 0.466 90 V N -0.449 119.327 119.914 -0.229 0.000 2.295 90 V HA -0.198 3.922 4.120 0.000 0.000 0.246 90 V C 2.395 178.166 176.094 -0.540 0.000 1.049 90 V CA 2.018 64.034 62.300 -0.474 0.000 1.024 90 V CB -0.729 30.753 31.823 -0.569 0.000 0.648 90 V HN 0.704 nan 8.190 nan 0.000 0.447 91 Y N 0.300 120.340 120.300 -0.433 0.000 2.081 91 Y HA -0.343 4.207 4.550 0.000 0.000 0.280 91 Y C 2.339 178.130 175.900 -0.181 0.000 1.163 91 Y CA 2.071 60.026 58.100 -0.242 0.000 1.135 91 Y CB -0.557 37.630 38.460 -0.455 0.000 0.970 91 Y HN 0.323 nan 8.280 nan 0.000 0.498 92 Y N 0.088 120.387 120.300 -0.002 0.000 2.421 92 Y HA -0.193 4.357 4.550 0.000 0.000 0.292 92 Y C 2.751 178.620 175.900 -0.051 0.000 1.136 92 Y CA 1.521 59.619 58.100 -0.003 0.000 1.255 92 Y CB -0.396 38.113 38.460 0.081 0.000 0.991 92 Y HN 0.301 nan 8.280 nan 0.000 0.552 93 Q N -0.219 119.576 119.800 -0.007 0.000 2.049 93 Q HA -0.145 4.195 4.340 0.000 0.000 0.198 93 Q C 1.948 178.004 176.000 0.093 0.000 0.971 93 Q CA 1.384 57.184 55.803 -0.005 0.000 0.833 93 Q CB -0.304 28.359 28.738 -0.125 0.000 0.896 93 Q HN 0.530 nan 8.270 nan 0.000 0.434 94 F N 0.176 120.033 119.950 -0.155 0.000 2.134 94 F HA -0.188 4.339 4.527 0.000 0.000 0.299 94 F C 2.739 178.477 175.800 -0.103 0.000 1.097 94 F CA 0.715 58.602 58.000 -0.187 0.000 1.264 94 F CB -0.111 38.667 39.000 -0.369 0.000 1.001 94 F HN 0.140 nan 8.300 nan 0.000 0.479 95 R N 0.837 121.341 120.500 0.006 0.000 2.105 95 R HA -0.230 4.110 4.340 0.000 0.000 0.239 95 R C 2.013 178.438 176.300 0.208 0.000 1.135 95 R CA 1.905 58.023 56.100 0.031 0.000 0.967 95 R CB -0.262 29.976 30.300 -0.103 0.000 0.861 95 R HN 0.331 nan 8.270 nan 0.000 0.442 96 E N 0.244 120.544 120.200 0.166 0.000 2.028 96 E HA -0.224 4.126 4.350 0.000 0.000 0.190 96 E C 1.822 178.514 176.600 0.153 0.000 0.984 96 E CA 1.317 57.817 56.400 0.167 0.000 0.800 96 E CB -0.026 29.752 29.700 0.130 0.000 0.758 96 E HN 0.362 nan 8.360 nan 0.000 0.448 97 E N -0.401 119.884 120.200 0.141 0.000 2.130 97 E HA -0.255 4.095 4.350 0.000 0.000 0.196 97 E C 1.800 178.454 176.600 0.090 0.000 0.998 97 E CA 1.327 57.785 56.400 0.098 0.000 0.806 97 E CB -0.241 29.512 29.700 0.090 0.000 0.738 97 E HN 0.343 nan 8.360 nan 0.000 0.459 98 F N 1.807 121.763 119.950 0.011 0.000 2.031 98 F HA -0.204 4.323 4.527 0.000 0.000 0.295 98 F C 2.028 177.863 175.800 0.058 0.000 1.133 98 F CA 1.811 59.816 58.000 0.009 0.000 1.188 98 F CB -0.371 38.617 39.000 -0.019 0.000 0.974 98 F HN 0.001 nan 8.300 nan 0.000 0.473 99 N N 0.701 119.513 118.700 0.186 0.000 2.272 99 N HA -0.195 4.545 4.740 0.000 0.000 0.185 99 N C 1.834 177.334 175.510 -0.017 0.000 1.014 99 N CA 1.988 55.097 53.050 0.099 0.000 0.870 99 N CB -0.506 38.139 38.487 0.263 0.000 0.975 99 N HN 0.529 nan 8.380 nan 0.000 0.433 100 K N 0.699 121.096 120.400 -0.006 0.000 2.323 100 K HA 0.114 4.434 4.320 0.000 0.000 0.197 100 K C 1.234 177.799 176.600 -0.059 0.000 1.043 100 K CA 0.236 56.515 56.287 -0.015 0.000 0.997 100 K CB -0.315 32.196 32.500 0.019 0.000 0.807 100 K HN 0.176 nan 8.250 nan 0.000 0.497 101 S N 0.467 116.103 115.700 -0.108 0.000 2.576 101 S HA 0.101 4.571 4.470 0.000 0.000 0.272 101 S C 0.506 175.029 174.600 -0.129 0.000 1.352 101 S CA -0.150 57.981 58.200 -0.115 0.000 1.021 101 S CB 0.780 63.897 63.200 -0.138 0.000 0.887 101 S HN 0.464 nan 8.310 nan 0.000 0.542 102 Q N 0.953 120.702 119.800 -0.085 0.000 2.164 102 Q HA 0.188 4.528 4.340 0.000 0.000 0.226 102 Q C -0.847 175.120 176.000 -0.055 0.000 0.813 102 Q CA -0.106 55.654 55.803 -0.072 0.000 0.978 102 Q CB 0.381 29.092 28.738 -0.045 0.000 1.149 102 Q HN 0.743 nan 8.270 nan 0.000 0.489 103 D N 1.674 122.048 120.400 -0.043 0.000 2.365 103 D HA 0.140 4.780 4.640 0.000 0.000 0.237 103 D C -1.817 174.483 176.300 0.001 0.000 1.190 103 D CA -1.974 52.025 54.000 -0.001 0.000 0.867 103 D CB 1.739 42.560 40.800 0.034 0.000 1.050 103 D HN -0.147 nan 8.370 nan 0.000 0.491 104 P HA -0.177 nan 4.420 nan 0.000 0.216 104 P C 1.298 178.618 177.300 0.034 0.000 1.157 104 P CA 0.919 64.017 63.100 -0.004 0.000 0.880 104 P CB -0.033 31.668 31.700 0.002 0.000 0.791 105 F N 0.547 120.477 119.950 -0.033 0.000 2.075 105 F HA -0.198 4.329 4.527 0.000 0.000 0.297 105 F C 2.509 178.339 175.800 0.050 0.000 1.113 105 F CA 1.568 59.570 58.000 0.004 0.000 1.218 105 F CB -0.598 38.408 39.000 0.009 0.000 0.984 105 F HN -0.328 nan 8.300 nan 0.000 0.472 106 R N 0.749 121.266 120.500 0.028 0.000 2.083 106 R HA -0.136 4.204 4.340 0.000 0.000 0.237 106 R C 2.386 178.653 176.300 -0.055 0.000 1.137 106 R CA 1.882 57.943 56.100 -0.064 0.000 0.951 106 R CB -0.664 29.640 30.300 0.007 0.000 0.851 106 R HN 0.267 nan 8.270 nan 0.000 0.434 107 R N -0.372 120.121 120.500 -0.012 0.000 2.091 107 R HA -0.102 4.238 4.340 0.000 0.000 0.238 107 R C 2.263 178.715 176.300 0.253 0.000 1.136 107 R CA 1.601 57.764 56.100 0.106 0.000 0.959 107 R CB -0.551 29.683 30.300 -0.110 0.000 0.856 107 R HN 0.348 nan 8.270 nan 0.000 0.437 108 A N 0.502 123.346 122.820 0.040 0.000 1.933 108 A HA -0.123 4.197 4.320 0.000 0.000 0.218 108 A C 2.320 180.014 177.584 0.183 0.000 1.175 108 A CA 1.443 53.477 52.037 -0.004 0.000 0.628 108 A CB -0.424 18.435 19.000 -0.234 0.000 0.814 108 A HN 0.123 nan 8.150 nan 0.000 0.444 109 V N -0.027 119.933 119.914 0.075 0.000 2.229 109 V HA -0.232 3.888 4.120 0.000 0.000 0.243 109 V C 2.521 178.658 176.094 0.071 0.000 1.042 109 V CA 1.898 64.219 62.300 0.034 0.000 1.000 109 V CB -0.899 30.767 31.823 -0.261 0.000 0.637 109 V HN 0.572 nan 8.190 nan 0.000 0.446 110 L N -0.950 120.278 121.223 0.008 0.000 2.129 110 L HA -0.247 4.093 4.340 0.000 0.000 0.212 110 L C 2.359 179.230 176.870 0.001 0.000 1.087 110 L CA 1.836 56.660 54.840 -0.026 0.000 0.757 110 L CB -0.676 41.402 42.059 0.031 0.000 0.896 110 L HN 0.347 nan 8.230 nan 0.000 0.434 111 F N 0.432 120.323 119.950 -0.098 0.000 2.069 111 F HA -0.296 4.231 4.527 0.000 0.000 0.298 111 F C 2.266 178.009 175.800 -0.096 0.000 1.113 111 F CA 1.742 59.572 58.000 -0.283 0.000 1.214 111 F CB -0.195 38.750 39.000 -0.091 0.000 0.978 111 F HN -0.042 nan 8.300 nan 0.000 0.474 112 L N -0.253 121.147 121.223 0.296 0.000 2.083 112 L HA -0.221 4.119 4.340 0.000 0.000 0.209 112 L C 2.138 179.219 176.870 0.351 0.000 1.083 112 L CA 1.952 56.995 54.840 0.339 0.000 0.752 112 L CB -1.482 40.826 42.059 0.415 0.000 0.899 112 L HN 0.419 nan 8.230 nan 0.000 0.433 113 Y N -0.427 119.970 120.300 0.161 0.000 2.133 113 Y HA -0.213 4.337 4.550 0.000 0.000 0.287 113 Y C 2.213 178.093 175.900 -0.034 0.000 1.134 113 Y CA 2.014 60.099 58.100 -0.026 0.000 1.133 113 Y CB -0.401 37.942 38.460 -0.195 0.000 0.987 113 Y HN 0.173 nan 8.280 nan 0.000 0.502 114 L N 0.781 121.883 121.223 -0.202 0.000 2.042 114 L HA -0.286 4.054 4.340 0.000 0.000 0.210 114 L C 2.545 179.297 176.870 -0.197 0.000 1.076 114 L CA 1.823 56.505 54.840 -0.264 0.000 0.749 114 L CB -0.808 40.818 42.059 -0.722 0.000 0.893 114 L HN 0.423 nan 8.230 nan 0.000 0.432 115 N N 0.014 118.533 118.700 -0.302 0.000 2.364 115 N HA -0.165 4.575 4.740 0.000 0.000 0.183 115 N C 1.837 177.293 175.510 -0.089 0.000 1.022 115 N CA 0.879 53.816 53.050 -0.189 0.000 0.883 115 N CB 0.244 38.627 38.487 -0.173 0.000 0.965 115 N HN 0.304 nan 8.380 nan 0.000 0.438 116 R N -0.948 119.520 120.500 -0.053 0.000 2.225 116 R HA 0.050 4.390 4.340 0.000 0.000 0.194 116 R C 0.683 176.782 176.300 -0.335 0.000 0.957 116 R CA 0.310 56.349 56.100 -0.101 0.000 1.042 116 R CB -0.130 30.288 30.300 0.196 0.000 1.004 116 R HN 0.290 nan 8.270 nan 0.000 0.509 117 Y N 0.096 120.099 120.300 -0.494 0.000 2.458 117 Y HA 0.324 4.874 4.550 0.000 0.000 0.256 117 Y C 1.388 177.105 175.900 -0.306 0.000 1.159 117 Y CA -0.306 57.544 58.100 -0.416 0.000 1.261 117 Y CB 0.350 38.456 38.460 -0.588 0.000 1.119 117 Y HN -0.053 nan 8.280 nan 0.000 0.524 118 G N -1.451 107.309 108.800 -0.067 0.000 2.477 118 G HA2 0.147 4.107 3.960 0.000 0.000 0.304 118 G HA3 0.147 4.107 3.960 0.000 0.000 0.304 118 G C -1.312 173.572 174.900 -0.027 0.000 1.175 118 G CA -0.534 44.553 45.100 -0.022 0.000 0.907 118 G HN 0.146 nan 8.290 nan 0.000 0.509 119 Y N 0.484 120.720 120.300 -0.106 0.000 2.805 119 Y HA -0.086 4.464 4.550 0.000 0.000 0.331 119 Y C 1.253 177.158 175.900 0.008 0.000 1.241 119 Y CA 0.807 58.883 58.100 -0.041 0.000 1.546 119 Y CB -0.140 38.274 38.460 -0.077 0.000 1.248 119 Y HN 0.779 nan 8.280 nan 0.000 0.559 120 N N 3.548 122.035 118.700 -0.354 0.000 2.701 120 N HA -0.223 4.517 4.740 0.000 0.000 0.252 120 N C 0.656 176.095 175.510 -0.119 0.000 1.002 120 N CA 1.100 54.000 53.050 -0.251 0.000 0.758 120 N CB -1.003 37.228 38.487 -0.425 0.000 0.937 120 N HN 1.123 nan 8.380 nan 0.000 0.538 121 G N -0.808 107.921 108.800 -0.118 0.000 2.450 121 G HA2 -0.316 3.644 3.960 0.000 0.000 0.302 121 G HA3 -0.316 3.644 3.960 0.000 0.000 0.302 121 G C 0.226 175.073 174.900 -0.089 0.000 0.957 121 G CA 0.669 45.704 45.100 -0.108 0.000 1.005 121 G HN 0.504 nan 8.290 nan 0.000 0.514 122 L N -1.613 119.565 121.223 -0.076 0.000 2.439 122 L HA 0.576 4.916 4.340 0.000 0.000 0.259 122 L C 0.785 177.574 176.870 -0.135 0.000 1.129 122 L CA -0.846 53.917 54.840 -0.129 0.000 0.803 122 L CB 1.830 43.843 42.059 -0.077 0.000 1.161 122 L HN 0.259 nan 8.230 nan 0.000 0.462 123 C N 2.940 122.096 119.300 -0.240 0.000 2.814 123 C HA 0.508 4.968 4.460 0.000 0.000 0.269 123 C C -0.488 174.349 174.990 -0.255 0.000 1.090 123 C CA -0.599 58.318 59.018 -0.169 0.000 1.492 123 C CB -0.716 26.874 27.740 -0.250 0.000 1.825 123 C HN 0.665 nan 8.230 nan 0.000 0.442 124 R N 3.514 123.753 120.500 -0.435 0.000 2.750 124 R HA 0.573 4.913 4.340 0.000 0.000 0.281 124 R C -1.669 174.350 176.300 -0.468 0.000 0.972 124 R CA -0.447 55.472 56.100 -0.302 0.000 0.912 124 R CB 1.667 31.843 30.300 -0.207 0.000 1.187 124 R HN 0.650 nan 8.270 nan 0.000 0.464 125 Y N 0.498 120.808 120.300 0.017 0.000 2.485 125 Y HA 0.258 4.808 4.550 0.000 0.000 0.345 125 Y C 0.890 176.814 175.900 0.041 0.000 0.998 125 Y CA -1.103 57.036 58.100 0.066 0.000 1.059 125 Y CB 1.290 39.839 38.460 0.149 0.000 1.234 125 Y HN 0.635 nan 8.280 nan 0.000 0.461 126 N N 0.499 119.314 118.700 0.191 0.000 2.366 126 N HA 0.124 4.864 4.740 0.000 0.000 0.277 126 N C 0.385 175.975 175.510 0.132 0.000 1.275 126 N CA -0.364 52.758 53.050 0.122 0.000 0.964 126 N CB 0.318 38.859 38.487 0.090 0.000 1.167 126 N HN 0.725 nan 8.380 nan 0.000 0.568 127 L N -1.196 120.083 121.223 0.093 0.000 2.265 127 L HA 0.002 4.342 4.340 0.000 0.000 0.215 127 L C 2.104 179.022 176.870 0.079 0.000 1.117 127 L CA 1.027 55.914 54.840 0.080 0.000 0.782 127 L CB -0.299 41.795 42.059 0.059 0.000 0.914 127 L HN 0.472 nan 8.230 nan 0.000 0.441 128 R N -0.202 120.353 120.500 0.091 0.000 2.297 128 R HA 0.127 4.467 4.340 0.000 0.000 0.197 128 R C 1.256 177.618 176.300 0.104 0.000 0.943 128 R CA 0.613 56.764 56.100 0.085 0.000 1.038 128 R CB 0.219 30.569 30.300 0.084 0.000 0.957 128 R HN 0.400 nan 8.270 nan 0.000 0.484 129 G N 1.672 110.556 108.800 0.140 0.000 2.132 129 G HA2 -0.266 3.694 3.960 0.000 0.000 0.234 129 G HA3 -0.266 3.694 3.960 0.000 0.000 0.234 129 G C -0.361 174.718 174.900 0.298 0.000 0.989 129 G CA -0.221 44.977 45.100 0.162 0.000 0.676 129 G HN 0.369 nan 8.290 nan 0.000 0.522 130 E N -0.685 119.703 120.200 0.314 0.000 2.231 130 E HA 0.524 4.874 4.350 0.000 0.000 0.277 130 E C -0.187 176.672 176.600 0.432 0.000 0.999 130 E CA -1.112 55.511 56.400 0.372 0.000 0.827 130 E CB 1.152 30.998 29.700 0.244 0.000 1.101 130 E HN 0.203 nan 8.360 nan 0.000 0.393 131 F N 4.515 124.661 119.950 0.326 0.000 2.519 131 F HA -0.001 4.526 4.527 0.000 0.000 0.375 131 F C 1.025 176.843 175.800 0.030 0.000 1.084 131 F CA -0.011 58.003 58.000 0.024 0.000 1.147 131 F CB 0.294 39.282 39.000 -0.021 0.000 1.088 131 F HN 0.427 nan 8.300 nan 0.000 0.555 132 N N 4.113 122.535 118.700 -0.463 0.000 2.220 132 N HA -0.030 4.710 4.740 0.000 0.000 0.195 132 N C -0.372 174.906 175.510 -0.387 0.000 1.123 132 N CA 0.109 52.998 53.050 -0.269 0.000 0.874 132 N CB -0.473 37.955 38.487 -0.098 0.000 0.995 132 N HN 0.266 nan 8.380 nan 0.000 0.498 133 V N 3.987 123.404 119.914 -0.827 0.000 2.583 133 V HA 0.034 4.154 4.120 0.000 0.000 0.302 133 V C -1.549 174.526 176.094 -0.033 0.000 1.033 133 V CA -0.607 61.438 62.300 -0.426 0.000 1.194 133 V CB -0.264 31.259 31.823 -0.500 0.000 0.879 133 V HN 0.287 nan 8.190 nan 0.000 0.482 134 P HA 0.065 nan 4.420 nan 0.000 0.274 134 P C -0.364 176.910 177.300 -0.044 0.000 1.260 134 P CA -0.581 62.609 63.100 0.151 0.000 0.793 134 P CB 0.544 32.300 31.700 0.095 0.000 1.048 135 F N 0.721 120.393 119.950 -0.464 0.000 2.571 135 F HA 0.272 4.799 4.527 0.000 0.000 0.384 135 F C 1.524 177.156 175.800 -0.281 0.000 1.058 135 F CA 0.076 57.526 58.000 -0.916 0.000 1.200 135 F CB -0.130 38.524 39.000 -0.576 0.000 1.077 135 F HN 0.399 nan 8.300 nan 0.000 0.558 136 G N 4.901 113.335 108.800 -0.609 0.000 2.598 136 G HA2 -0.143 3.817 3.960 0.000 0.000 0.215 136 G HA3 -0.143 3.817 3.960 0.000 0.000 0.215 136 G C 0.696 175.245 174.900 -0.585 0.000 1.131 136 G CA -0.042 44.892 45.100 -0.275 0.000 0.785 136 G HN 0.815 nan 8.290 nan 0.000 0.539 137 R N -1.257 118.339 120.500 -1.507 0.000 3.251 137 R HA -0.186 4.154 4.340 0.000 0.000 0.249 137 R C -0.810 175.181 176.300 -0.515 0.000 0.949 137 R CA 0.165 55.643 56.100 -1.038 0.000 0.645 137 R CB -2.080 27.922 30.300 -0.497 0.000 1.065 137 R HN 0.464 nan 8.270 nan 0.000 0.452 138 Y N -0.370 119.608 120.300 -0.537 0.000 2.374 138 Y HA 0.271 4.821 4.550 0.000 0.000 0.322 138 Y C 1.846 177.617 175.900 -0.215 0.000 1.275 138 Y CA 0.409 58.312 58.100 -0.328 0.000 1.307 138 Y CB 0.505 38.760 38.460 -0.343 0.000 1.282 138 Y HN 0.210 nan 8.280 nan 0.000 0.509 139 K N 1.450 121.851 120.400 0.002 0.000 1.969 139 K HA 0.212 4.532 4.320 0.000 0.000 0.220 139 K C 0.750 177.358 176.600 0.012 0.000 1.040 139 K CA 1.910 58.197 56.287 0.001 0.000 0.981 139 K CB -1.161 31.340 32.500 0.002 0.000 0.746 139 K HN 0.630 nan 8.250 nan 0.000 0.444 140 K N 2.187 122.600 120.400 0.021 0.000 2.626 140 K HA 0.550 4.870 4.320 0.000 0.000 0.223 140 K C -2.821 173.784 176.600 0.008 0.000 0.992 140 K CA -1.552 54.748 56.287 0.023 0.000 1.024 140 K CB 0.422 32.966 32.500 0.074 0.000 1.225 140 K HN 0.408 nan 8.250 nan 0.000 0.498 141 P HA -0.024 nan 4.420 nan 0.000 0.261 141 P C -0.694 176.728 177.300 0.204 0.000 1.183 141 P CA 0.038 63.013 63.100 -0.208 0.000 0.761 141 P CB 0.016 31.152 31.700 -0.941 0.000 0.785 142 Y N 4.611 125.010 120.300 0.165 0.000 2.316 142 Y HA 0.372 4.922 4.550 0.000 0.000 0.331 142 Y C -0.747 175.393 175.900 0.400 0.000 1.083 142 Y CA -1.163 57.089 58.100 0.252 0.000 1.206 142 Y CB 0.243 38.777 38.460 0.123 0.000 1.195 142 Y HN 0.239 nan 8.280 nan 0.000 0.497 143 F N 10.149 129.769 119.950 -0.550 0.000 2.413 143 F HA 0.423 4.950 4.527 0.000 0.000 0.359 143 F C -1.930 173.146 175.800 -1.207 0.000 1.122 143 F CA -3.411 54.081 58.000 -0.848 0.000 1.160 143 F CB 0.905 39.531 39.000 -0.624 0.000 1.146 143 F HN 0.440 nan 8.300 nan 0.000 0.514 144 P HA -0.053 nan 4.420 nan 0.000 0.246 144 P C 0.462 177.335 177.300 -0.712 0.000 1.675 144 P CA 0.412 63.056 63.100 -0.760 0.000 0.908 144 P CB 0.056 31.605 31.700 -0.253 0.000 1.890 145 E N 2.204 121.979 120.200 -0.708 0.000 2.012 145 E HA -0.215 4.135 4.350 0.000 0.000 0.197 145 E C 2.095 178.692 176.600 -0.005 0.000 1.007 145 E CA 1.792 57.987 56.400 -0.342 0.000 0.816 145 E CB -0.682 29.070 29.700 0.087 0.000 0.762 145 E HN 0.238 nan 8.360 nan 0.000 0.451 146 A N 0.611 123.503 122.820 0.121 0.000 1.884 146 A HA -0.314 4.006 4.320 0.000 0.000 0.219 146 A C 2.065 179.768 177.584 0.198 0.000 1.197 146 A CA 2.274 54.428 52.037 0.196 0.000 0.637 146 A CB -0.973 18.130 19.000 0.173 0.000 0.827 146 A HN 0.372 nan 8.150 nan 0.000 0.450 147 E N -0.020 120.276 120.200 0.160 0.000 2.033 147 E HA -0.184 4.166 4.350 0.000 0.000 0.199 147 E C 1.950 178.664 176.600 0.189 0.000 1.011 147 E CA 1.286 57.819 56.400 0.222 0.000 0.815 147 E CB -0.537 29.312 29.700 0.249 0.000 0.755 147 E HN 0.609 nan 8.360 nan 0.000 0.451 148 L N -0.449 120.714 121.223 -0.100 0.000 1.978 148 L HA -0.292 4.048 4.340 0.000 0.000 0.218 148 L C 2.364 179.151 176.870 -0.139 0.000 1.075 148 L CA 1.767 56.374 54.840 -0.388 0.000 0.767 148 L CB -0.536 41.092 42.059 -0.718 0.000 0.890 148 L HN 0.271 nan 8.230 nan 0.000 0.434 149 Y N -1.249 119.057 120.300 0.010 0.000 2.114 149 Y HA -0.394 4.156 4.550 0.000 0.000 0.282 149 Y C 2.742 178.734 175.900 0.153 0.000 1.165 149 Y CA 1.981 60.123 58.100 0.071 0.000 1.148 149 Y CB -0.559 37.934 38.460 0.054 0.000 0.972 149 Y HN 0.300 nan 8.280 nan 0.000 0.504 150 H N -0.984 118.211 119.070 0.209 0.000 2.290 150 H HA -0.287 4.269 4.556 0.000 0.000 0.298 150 H C 2.277 177.669 175.328 0.107 0.000 1.087 150 H CA 1.671 57.793 56.048 0.124 0.000 1.291 150 H CB -0.521 29.296 29.762 0.091 0.000 1.369 150 H HN 0.389 nan 8.280 nan 0.000 0.492 151 F N 1.216 121.129 119.950 -0.061 0.000 2.087 151 F HA -0.306 4.221 4.527 0.000 0.000 0.299 151 F C 2.639 178.435 175.800 -0.006 0.000 1.100 151 F CA 1.809 59.752 58.000 -0.093 0.000 1.226 151 F CB -0.485 38.607 39.000 0.153 0.000 0.983 151 F HN 0.274 nan 8.300 nan 0.000 0.479 152 A N -0.013 122.996 122.820 0.315 0.000 1.930 152 A HA -0.123 4.197 4.320 0.000 0.000 0.217 152 A C 2.079 179.740 177.584 0.129 0.000 1.175 152 A CA 2.070 54.241 52.037 0.223 0.000 0.627 152 A CB -1.553 17.534 19.000 0.144 0.000 0.815 152 A HN 0.508 nan 8.150 nan 0.000 0.443 153 E N 0.232 120.508 120.200 0.128 0.000 2.047 153 E HA -0.216 4.134 4.350 0.000 0.000 0.191 153 E C 2.026 178.647 176.600 0.036 0.000 0.987 153 E CA 1.866 58.328 56.400 0.103 0.000 0.799 153 E CB -0.589 29.201 29.700 0.150 0.000 0.752 153 E HN 0.735 nan 8.360 nan 0.000 0.449 154 K N -0.506 119.858 120.400 -0.060 0.000 2.217 154 K HA 0.181 4.501 4.320 0.000 0.000 0.202 154 K C 2.350 178.931 176.600 -0.032 0.000 1.051 154 K CA 0.863 57.056 56.287 -0.157 0.000 0.952 154 K CB -0.190 31.970 32.500 -0.567 0.000 0.736 154 K HN 0.317 nan 8.250 nan 0.000 0.453 155 A N 0.766 123.577 122.820 -0.014 0.000 2.131 155 A HA -0.169 4.151 4.320 0.000 0.000 0.220 155 A C 1.786 179.368 177.584 -0.003 0.000 1.158 155 A CA 1.114 53.185 52.037 0.057 0.000 0.665 155 A CB -0.363 18.761 19.000 0.206 0.000 0.795 155 A HN 0.317 nan 8.150 nan 0.000 0.460 156 Q N 0.084 119.880 119.800 -0.005 0.000 2.226 156 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 156 Q C 0.397 176.319 176.000 -0.131 0.000 0.975 156 Q CA 1.468 57.243 55.803 -0.046 0.000 0.866 156 Q CB -0.497 28.238 28.738 -0.006 0.000 0.915 156 Q HN 0.881 nan 8.270 nan 0.000 0.440 157 N N -0.412 118.230 118.700 -0.097 0.000 2.321 157 N HA 0.337 5.077 4.740 0.000 0.000 0.242 157 N C -0.574 174.843 175.510 -0.154 0.000 1.141 157 N CA -0.068 52.927 53.050 -0.091 0.000 0.864 157 N CB 0.943 39.471 38.487 0.069 0.000 1.100 157 N HN 0.052 nan 8.380 nan 0.000 0.510 158 A N 0.203 122.783 122.820 -0.399 0.000 2.479 158 A HA 0.786 5.106 4.320 0.000 0.000 0.296 158 A C -1.540 175.560 177.584 -0.806 0.000 1.121 158 A CA -0.519 51.158 52.037 -0.601 0.000 0.743 158 A CB 1.294 19.679 19.000 -1.025 0.000 1.323 158 A HN 0.159 nan 8.150 nan 0.000 0.415 159 F N 0.081 119.727 119.950 -0.507 0.000 2.539 159 F HA 0.584 5.111 4.527 0.000 0.000 0.318 159 F C -1.122 174.363 175.800 -0.525 0.000 1.135 159 F CA -0.269 57.515 58.000 -0.360 0.000 0.915 159 F CB 2.114 41.081 39.000 -0.057 0.000 1.176 159 F HN 0.447 nan 8.300 nan 0.000 0.440 160 F N 3.309 123.218 119.950 -0.070 0.000 2.411 160 F HA 0.490 5.017 4.527 0.000 0.000 0.352 160 F C -0.788 174.864 175.800 -0.246 0.000 1.123 160 F CA -1.091 56.872 58.000 -0.062 0.000 1.044 160 F CB 0.710 39.723 39.000 0.021 0.000 1.135 160 F HN 0.251 nan 8.300 nan 0.000 0.461 161 Y N 1.170 121.561 120.300 0.152 0.000 2.468 161 Y HA 0.453 5.003 4.550 0.000 0.000 0.342 161 Y C -0.213 175.713 175.900 0.043 0.000 1.021 161 Y CA -1.258 56.881 58.100 0.065 0.000 1.079 161 Y CB 1.835 40.292 38.460 -0.005 0.000 1.226 161 Y HN 0.602 nan 8.280 nan 0.000 0.460 162 C N 4.922 124.315 119.300 0.155 0.000 2.184 162 C HA 0.629 5.089 4.460 0.000 0.000 0.328 162 C C -0.806 174.216 174.990 0.053 0.000 1.081 162 C CA -0.111 58.952 59.018 0.075 0.000 1.533 162 C CB -2.223 25.534 27.740 0.029 0.000 1.905 162 C HN 0.931 nan 8.230 nan 0.000 0.439 163 E N 2.758 122.972 120.200 0.024 0.000 2.423 163 E HA 0.404 4.754 4.350 0.000 0.000 0.280 163 E C -1.082 175.468 176.600 -0.083 0.000 1.030 163 E CA -0.666 55.715 56.400 -0.031 0.000 0.812 163 E CB 1.027 30.700 29.700 -0.045 0.000 1.313 163 E HN 0.371 nan 8.360 nan 0.000 0.456 164 S N -0.176 115.449 115.700 -0.126 0.000 2.584 164 S HA 0.006 4.476 4.470 0.000 0.000 0.270 164 S C 0.989 175.398 174.600 -0.319 0.000 1.346 164 S CA 0.104 58.187 58.200 -0.197 0.000 1.018 164 S CB 0.046 63.082 63.200 -0.273 0.000 0.899 164 S HN 0.667 nan 8.310 nan 0.000 0.542 165 Y N 2.210 122.358 120.300 -0.253 0.000 2.298 165 Y HA -0.034 4.516 4.550 0.000 0.000 0.287 165 Y C 2.162 177.921 175.900 -0.235 0.000 1.164 165 Y CA 1.193 59.052 58.100 -0.403 0.000 1.229 165 Y CB -1.338 36.868 38.460 -0.423 0.000 0.977 165 Y HN 0.632 nan 8.280 nan 0.000 0.538 166 A N 1.022 123.308 122.820 -0.889 0.000 1.902 166 A HA -0.179 4.141 4.320 0.000 0.000 0.217 166 A C 1.965 179.376 177.584 -0.289 0.000 1.181 166 A CA 1.893 53.596 52.037 -0.557 0.000 0.623 166 A CB -0.791 17.844 19.000 -0.609 0.000 0.818 166 A HN 0.580 nan 8.150 nan 0.000 0.443 167 D N 0.025 120.261 120.400 -0.273 0.000 2.123 167 D HA -0.102 4.538 4.640 0.000 0.000 0.200 167 D C 2.486 178.663 176.300 -0.205 0.000 0.976 167 D CA 1.666 55.545 54.000 -0.202 0.000 0.831 167 D CB -0.301 40.393 40.800 -0.177 0.000 0.974 167 D HN 0.586 nan 8.370 nan 0.000 0.469 168 S N 0.946 116.517 115.700 -0.214 0.000 2.368 168 S HA -0.132 4.338 4.470 0.000 0.000 0.224 168 S C 2.155 176.646 174.600 -0.182 0.000 1.029 168 S CA 0.714 58.782 58.200 -0.219 0.000 0.988 168 S CB -0.503 62.578 63.200 -0.197 0.000 0.838 168 S HN 0.167 nan 8.310 nan 0.000 0.462 169 M N 1.619 121.129 119.600 -0.150 0.000 2.358 169 M HA 0.056 4.536 4.480 0.000 0.000 0.264 169 M C 2.296 178.530 176.300 -0.111 0.000 1.064 169 M CA 1.229 56.462 55.300 -0.111 0.000 1.093 169 M CB -0.608 31.947 32.600 -0.076 0.000 1.401 169 M HN 0.536 nan 8.290 nan 0.000 0.440 170 A N 0.066 122.808 122.820 -0.130 0.000 2.235 170 A HA -0.000 4.320 4.320 0.000 0.000 0.208 170 A C 1.968 179.476 177.584 -0.126 0.000 1.172 170 A CA 0.654 52.622 52.037 -0.116 0.000 0.786 170 A CB -0.438 18.491 19.000 -0.119 0.000 0.804 170 A HN 0.455 nan 8.150 nan 0.000 0.479 171 R N -0.535 119.875 120.500 -0.150 0.000 2.237 171 R HA 0.291 4.631 4.340 0.000 0.000 0.195 171 R C 0.954 177.186 176.300 -0.114 0.000 0.956 171 R CA 0.449 56.452 56.100 -0.162 0.000 1.029 171 R CB -0.020 30.134 30.300 -0.243 0.000 0.972 171 R HN 0.401 nan 8.270 nan 0.000 0.493 172 A N 2.440 125.203 122.820 -0.095 0.000 2.531 172 A HA 0.091 4.411 4.320 0.000 0.000 0.236 172 A C -0.226 177.331 177.584 -0.045 0.000 1.062 172 A CA 0.146 52.144 52.037 -0.065 0.000 0.760 172 A CB 0.053 19.020 19.000 -0.056 0.000 0.995 172 A HN 0.356 nan 8.150 nan 0.000 0.501 173 D N -0.166 120.218 120.400 -0.026 0.000 2.846 173 D HA 0.386 5.026 4.640 0.000 0.000 0.273 173 D C -0.043 176.264 176.300 0.011 0.000 1.145 173 D CA -0.220 53.774 54.000 -0.010 0.000 1.091 173 D CB -0.158 40.635 40.800 -0.011 0.000 1.364 173 D HN 0.253 nan 8.370 nan 0.000 0.613 174 D N -0.658 119.755 120.400 0.022 0.000 2.182 174 D HA 0.002 4.642 4.640 0.000 0.000 0.201 174 D C 1.378 177.701 176.300 0.039 0.000 0.986 174 D CA 2.075 56.099 54.000 0.039 0.000 0.847 174 D CB -0.250 40.572 40.800 0.036 0.000 0.942 174 D HN 0.456 nan 8.370 nan 0.000 0.467 175 A N -0.307 122.530 122.820 0.029 0.000 2.423 175 A HA 0.307 4.627 4.320 0.000 0.000 0.246 175 A C 0.731 178.338 177.584 0.039 0.000 1.278 175 A CA -0.239 51.818 52.037 0.033 0.000 0.903 175 A CB 0.317 19.333 19.000 0.026 0.000 0.997 175 A HN 0.020 nan 8.150 nan 0.000 0.510 176 S N -0.544 115.173 115.700 0.028 0.000 2.646 176 S HA 0.562 5.032 4.470 0.000 0.000 0.276 176 S C -0.383 174.241 174.600 0.041 0.000 1.222 176 S CA -0.308 57.901 58.200 0.015 0.000 1.014 176 S CB 1.660 64.852 63.200 -0.014 0.000 0.991 176 S HN 0.188 nan 8.310 nan 0.000 0.533 177 V N 2.671 122.604 119.914 0.032 0.000 2.488 177 V HA 0.289 4.410 4.120 0.000 0.000 0.293 177 V C -0.601 175.505 176.094 0.020 0.000 1.027 177 V CA -0.751 61.590 62.300 0.069 0.000 0.862 177 V CB 1.580 33.507 31.823 0.174 0.000 1.008 177 V HN 0.669 nan 8.190 nan 0.000 0.428 178 V N 5.198 125.132 119.914 0.033 0.000 2.461 178 V HA 0.337 4.457 4.120 0.000 0.000 0.275 178 V C -0.606 175.549 176.094 0.102 0.000 1.047 178 V CA -0.461 61.855 62.300 0.026 0.000 0.955 178 V CB 1.097 32.912 31.823 -0.014 0.000 0.988 178 V HN 0.791 nan 8.190 nan 0.000 0.471 179 Y N 5.188 125.484 120.300 -0.006 0.000 2.328 179 Y HA 0.588 5.138 4.550 0.000 0.000 0.333 179 Y C -0.274 175.672 175.900 0.077 0.000 0.958 179 Y CA -1.051 57.069 58.100 0.034 0.000 1.167 179 Y CB 1.170 39.652 38.460 0.037 0.000 1.151 179 Y HN 0.641 nan 8.280 nan 0.000 0.470 180 C N 5.216 124.181 119.300 -0.558 0.000 2.329 180 C HA 0.395 4.855 4.460 0.000 0.000 0.329 180 C C -0.247 174.312 174.990 -0.717 0.000 1.275 180 C CA -0.603 58.178 59.018 -0.395 0.000 1.726 180 C CB 0.633 28.317 27.740 -0.094 0.000 2.291 180 C HN 0.835 nan 8.230 nan 0.000 0.514 181 D N 3.514 123.583 120.400 -0.552 0.000 2.613 181 D HA 0.282 4.922 4.640 0.000 0.000 0.312 181 D C -2.098 173.747 176.300 -0.757 0.000 1.202 181 D CA -1.335 52.366 54.000 -0.497 0.000 0.825 181 D CB 0.711 41.383 40.800 -0.214 0.000 1.113 181 D HN 0.332 nan 8.370 nan 0.000 0.502 182 P HA 0.276 nan 4.420 nan 0.000 0.273 182 P C -2.611 174.153 177.300 -0.893 0.000 1.250 182 P CA -1.319 60.787 63.100 -1.657 0.000 0.793 182 P CB -0.039 30.904 31.700 -1.261 0.000 1.011 183 P HA 0.065 nan 4.420 nan 0.000 0.268 183 P C -0.418 176.730 177.300 -0.253 0.000 1.204 183 P CA 0.329 63.127 63.100 -0.503 0.000 0.768 183 P CB -0.246 31.242 31.700 -0.354 0.000 0.842 184 Y N 1.013 121.212 120.300 -0.169 0.000 2.944 184 Y HA -0.020 4.530 4.550 0.000 0.000 0.340 184 Y C 1.477 177.383 175.900 0.011 0.000 1.275 184 Y CA -0.810 57.144 58.100 -0.243 0.000 1.590 184 Y CB -0.020 38.148 38.460 -0.485 0.000 1.218 184 Y HN 0.385 nan 8.280 nan 0.000 0.576 185 A N 6.501 129.502 122.820 0.301 0.000 2.407 185 A HA 0.323 4.643 4.320 0.000 0.000 0.248 185 A C -2.268 175.509 177.584 0.321 0.000 1.082 185 A CA -1.683 50.586 52.037 0.388 0.000 0.785 185 A CB -0.192 19.147 19.000 0.566 0.000 1.020 185 A HN 0.510 nan 8.150 nan 0.000 0.489 186 P HA 0.238 nan 4.420 nan 0.000 0.261 186 P C 0.010 177.404 177.300 0.158 0.000 1.165 186 P CA 0.901 64.114 63.100 0.189 0.000 0.759 186 P CB 0.078 31.859 31.700 0.136 0.000 0.772 201 F N 4.140 124.134 119.950 0.073 0.000 2.334 201 F HA 0.492 5.019 4.527 0.000 0.000 0.365 201 F C 1.258 177.088 175.800 0.050 0.000 1.124 201 F CA -0.199 57.841 58.000 0.067 0.000 1.166 201 F CB 0.390 39.413 39.000 0.038 0.000 1.355 201 F HN 0.665 nan 8.300 nan 0.000 0.532 202 T N 3.604 118.061 114.554 -0.162 0.000 2.937 202 T HA 0.064 4.414 4.350 0.000 0.000 0.316 202 T C 1.675 176.198 174.700 -0.296 0.000 1.079 202 T CA -0.560 61.443 62.100 -0.161 0.000 1.131 202 T CB 0.686 69.484 68.868 -0.117 0.000 1.000 202 T HN 0.627 nan 8.240 nan 0.000 0.549 203 L N 0.777 121.930 121.223 -0.116 0.000 2.191 203 L HA -0.075 4.265 4.340 0.000 0.000 0.212 203 L C 2.724 179.458 176.870 -0.228 0.000 1.103 203 L CA 1.329 56.120 54.840 -0.082 0.000 0.769 203 L CB -0.814 41.342 42.059 0.162 0.000 0.908 203 L HN 0.677 nan 8.230 nan 0.000 0.438 204 E N 0.375 120.470 120.200 -0.174 0.000 2.110 204 E HA -0.215 4.135 4.350 0.000 0.000 0.193 204 E C 2.245 178.701 176.600 -0.241 0.000 0.988 204 E CA 1.083 57.387 56.400 -0.160 0.000 0.804 204 E CB -0.171 29.470 29.700 -0.099 0.000 0.745 204 E HN 0.513 nan 8.360 nan 0.000 0.458 205 Q N -0.131 119.441 119.800 -0.380 0.000 2.123 205 Q HA -0.087 4.253 4.340 0.000 0.000 0.199 205 Q C 2.143 177.711 176.000 -0.719 0.000 0.966 205 Q CA 0.787 56.299 55.803 -0.486 0.000 0.845 205 Q CB 0.009 28.211 28.738 -0.892 0.000 0.907 205 Q HN 0.260 nan 8.270 nan 0.000 0.439 206 Q N 0.059 119.322 119.800 -0.896 0.000 2.135 206 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 206 Q C 1.955 177.259 176.000 -1.161 0.000 0.981 206 Q CA 1.621 56.846 55.803 -0.962 0.000 0.856 206 Q CB -0.145 27.821 28.738 -1.287 0.000 0.902 206 Q HN 0.375 nan 8.270 nan 0.000 0.425 207 A N -0.518 121.660 122.820 -1.070 0.000 1.975 207 A HA -0.137 4.183 4.320 0.000 0.000 0.215 207 A C 1.838 179.280 177.584 -0.236 0.000 1.170 207 A CA 1.040 52.609 52.037 -0.780 0.000 0.656 207 A CB -0.704 18.030 19.000 -0.444 0.000 0.821 207 A HN 0.488 nan 8.150 nan 0.000 0.449 208 H N -0.905 118.004 119.070 -0.268 0.000 2.387 208 H HA -0.126 4.430 4.556 0.000 0.000 0.299 208 H C 2.007 177.317 175.328 -0.029 0.000 1.090 208 H CA 1.365 57.368 56.048 -0.075 0.000 1.332 208 H CB 0.060 29.843 29.762 0.035 0.000 1.386 208 H HN 0.367 nan 8.280 nan 0.000 0.516 209 L N 1.094 122.223 121.223 -0.155 0.000 2.012 209 L HA -0.124 4.216 4.340 0.000 0.000 0.210 209 L C 2.610 179.452 176.870 -0.047 0.000 1.073 209 L CA 1.943 56.675 54.840 -0.180 0.000 0.748 209 L CB -0.971 40.954 42.059 -0.223 0.000 0.891 209 L HN 0.329 nan 8.230 nan 0.000 0.431 210 A N -0.864 121.979 122.820 0.039 0.000 1.902 210 A HA -0.276 4.044 4.320 0.000 0.000 0.217 210 A C 2.324 179.971 177.584 0.106 0.000 1.181 210 A CA 1.801 53.953 52.037 0.193 0.000 0.623 210 A CB -0.742 18.450 19.000 0.319 0.000 0.818 210 A HN 0.647 nan 8.150 nan 0.000 0.443 211 E N -0.123 120.135 120.200 0.096 0.000 2.077 211 E HA -0.163 4.187 4.350 0.000 0.000 0.193 211 E C 1.857 178.490 176.600 0.055 0.000 0.989 211 E CA 1.296 57.762 56.400 0.110 0.000 0.800 211 E CB -0.251 29.545 29.700 0.160 0.000 0.746 211 E HN 0.654 nan 8.360 nan 0.000 0.452 212 I N 1.104 121.683 120.570 0.015 0.000 2.179 212 I HA -0.274 3.896 4.170 0.000 0.000 0.242 212 I C 2.640 178.696 176.117 -0.101 0.000 1.088 212 I CA 0.992 62.268 61.300 -0.039 0.000 1.357 212 I CB -0.448 37.501 38.000 -0.085 0.000 1.051 212 I HN 0.220 nan 8.210 nan 0.000 0.409 213 A N 0.891 123.596 122.820 -0.192 0.000 1.873 213 A HA -0.281 4.039 4.320 0.000 0.000 0.218 213 A C 2.194 179.541 177.584 -0.395 0.000 1.193 213 A CA 2.154 53.936 52.037 -0.426 0.000 0.629 213 A CB -0.785 17.725 19.000 -0.818 0.000 0.826 213 A HN 0.504 nan 8.150 nan 0.000 0.447 214 E N -0.812 119.260 120.200 -0.213 0.000 2.085 214 E HA -0.143 4.207 4.350 0.000 0.000 0.194 214 E C 2.123 178.742 176.600 0.032 0.000 0.994 214 E CA 0.856 57.300 56.400 0.072 0.000 0.801 214 E CB -0.470 29.346 29.700 0.194 0.000 0.743 214 E HN 0.624 nan 8.360 nan 0.000 0.453 215 G N 1.289 110.087 108.800 -0.003 0.000 2.422 215 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 215 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 215 G C 1.585 176.465 174.900 -0.034 0.000 1.146 215 G CA 0.451 45.547 45.100 -0.008 0.000 0.769 215 G HN 0.079 nan 8.290 nan 0.000 0.547 216 L N -0.153 121.036 121.223 -0.056 0.000 2.056 216 L HA -0.016 4.324 4.340 0.000 0.000 0.207 216 L C 2.867 179.715 176.870 -0.037 0.000 1.078 216 L CA 0.523 55.330 54.840 -0.056 0.000 0.749 216 L CB -0.398 41.617 42.059 -0.074 0.000 0.901 216 L HN 0.166 nan 8.230 nan 0.000 0.433 217 V N 0.536 120.447 119.914 -0.006 0.000 2.490 217 V HA -0.289 3.831 4.120 0.000 0.000 0.250 217 V C 2.754 178.846 176.094 -0.003 0.000 1.061 217 V CA 2.345 64.679 62.300 0.057 0.000 1.064 217 V CB -0.244 31.689 31.823 0.184 0.000 0.670 217 V HN 0.616 nan 8.190 nan 0.000 0.461 218 E N -0.238 119.940 120.200 -0.037 0.000 2.153 218 E HA -0.240 4.110 4.350 0.000 0.000 0.194 218 E C 2.127 178.527 176.600 -0.334 0.000 0.988 218 E CA 1.437 57.769 56.400 -0.114 0.000 0.811 218 E CB -0.603 29.061 29.700 -0.060 0.000 0.746 218 E HN 0.726 nan 8.360 nan 0.000 0.466 219 R N -0.992 119.353 120.500 -0.257 0.000 2.313 219 R HA 0.037 4.377 4.340 0.000 0.000 0.199 219 R C -0.317 175.812 176.300 -0.285 0.000 0.958 219 R CA 0.509 56.429 56.100 -0.300 0.000 1.047 219 R CB 0.032 30.267 30.300 -0.109 0.000 0.955 219 R HN 0.585 nan 8.270 nan 0.000 0.481 220 H N -1.181 117.910 119.070 0.035 0.000 2.973 220 H HA -0.126 4.430 4.556 0.000 0.000 0.285 220 H C -0.546 174.804 175.328 0.037 0.000 1.277 220 H CA 0.732 56.803 56.048 0.038 0.000 1.137 220 H CB -2.220 27.560 29.762 0.030 0.000 1.326 220 H HN 0.216 nan 8.280 nan 0.000 0.398 221 I N 2.799 123.425 120.570 0.092 0.000 2.437 221 I HA 0.200 4.370 4.170 0.000 0.000 0.279 221 I C -1.978 174.183 176.117 0.074 0.000 1.028 221 I CA -1.590 59.751 61.300 0.068 0.000 1.142 221 I CB 2.218 40.232 38.000 0.023 0.000 1.266 221 I HN -0.187 nan 8.210 nan 0.000 0.461 222 P HA 0.092 nan 4.420 nan 0.000 0.268 222 P C -0.749 176.613 177.300 0.104 0.000 1.205 222 P CA 0.108 63.282 63.100 0.122 0.000 0.771 222 P CB 1.593 33.369 31.700 0.127 0.000 0.858 223 V N 3.803 123.793 119.914 0.127 0.000 2.841 223 V HA 0.450 4.570 4.120 0.000 0.000 0.310 223 V C -0.239 175.955 176.094 0.166 0.000 1.090 223 V CA -0.758 61.588 62.300 0.076 0.000 0.930 223 V CB 2.083 33.845 31.823 -0.102 0.000 1.014 223 V HN 0.431 nan 8.190 nan 0.000 0.425 224 L N 5.016 126.332 121.223 0.154 0.000 2.409 224 L HA 0.722 5.062 4.340 0.000 0.000 0.272 224 L C -1.040 175.889 176.870 0.097 0.000 0.980 224 L CA 0.112 55.072 54.840 0.201 0.000 0.826 224 L CB 1.454 43.692 42.059 0.299 0.000 1.268 224 L HN 0.585 nan 8.230 nan 0.000 0.407 225 I N 2.925 123.490 120.570 -0.008 0.000 2.530 225 I HA 0.512 4.682 4.170 0.000 0.000 0.297 225 I C -0.324 175.733 176.117 -0.100 0.000 1.011 225 I CA -0.660 60.525 61.300 -0.192 0.000 1.107 225 I CB 2.187 39.903 38.000 -0.475 0.000 1.285 225 I HN 0.611 nan 8.210 nan 0.000 0.436 226 S N 5.240 120.892 115.700 -0.080 0.000 2.473 226 S HA 0.624 5.094 4.470 0.000 0.000 0.307 226 S C -0.848 173.810 174.600 0.097 0.000 1.094 226 S CA -0.376 57.873 58.200 0.081 0.000 1.070 226 S CB 0.927 64.246 63.200 0.199 0.000 1.019 226 S HN 0.700 nan 8.310 nan 0.000 0.480 227 N N 1.147 119.977 118.700 0.217 0.000 3.185 227 N HA 0.255 4.995 4.740 0.000 0.000 0.238 227 N C -1.763 173.931 175.510 0.307 0.000 1.451 227 N CA -0.481 52.745 53.050 0.295 0.000 0.888 227 N CB 0.931 39.688 38.487 0.449 0.000 1.413 227 N HN 0.684 nan 8.380 nan 0.000 0.511 228 H N 0.394 119.607 119.070 0.239 0.000 2.836 228 H HA 0.031 4.587 4.556 0.000 0.000 0.368 228 H C -0.406 174.978 175.328 0.093 0.000 1.164 228 H CA 0.577 56.668 56.048 0.071 0.000 1.425 228 H CB 0.379 30.140 29.762 -0.001 0.000 1.414 228 H HN 0.440 nan 8.280 nan 0.000 0.614 229 D N 0.972 121.472 120.400 0.166 0.000 2.456 229 D HA 0.175 4.815 4.640 0.000 0.000 0.219 229 D C -0.397 175.922 176.300 0.031 0.000 1.126 229 D CA -0.396 53.660 54.000 0.092 0.000 0.890 229 D CB 0.056 40.891 40.800 0.057 0.000 1.025 229 D HN 0.613 nan 8.370 nan 0.000 0.511 230 T N -0.005 114.555 114.554 0.010 0.000 2.865 230 T HA 0.204 4.554 4.350 0.000 0.000 0.294 230 T C 1.287 175.909 174.700 -0.131 0.000 1.119 230 T CA -0.883 61.183 62.100 -0.056 0.000 1.007 230 T CB 1.146 69.984 68.868 -0.050 0.000 1.225 230 T HN 0.244 nan 8.240 nan 0.000 0.515 231 M N 0.354 119.864 119.600 -0.149 0.000 2.108 231 M HA -0.084 4.396 4.480 0.000 0.000 0.257 231 M C 1.720 177.820 176.300 -0.333 0.000 1.071 231 M CA 1.875 57.062 55.300 -0.188 0.000 1.093 231 M CB -0.709 31.798 32.600 -0.156 0.000 1.345 231 M HN 0.711 nan 8.290 nan 0.000 0.403 232 L N -0.796 120.137 121.223 -0.483 0.000 1.976 232 L HA -0.229 4.111 4.340 0.000 0.000 0.209 232 L C 2.639 178.743 176.870 -1.277 0.000 1.071 232 L CA 2.066 56.298 54.840 -1.013 0.000 0.746 232 L CB -1.567 39.797 42.059 -1.159 0.000 0.890 232 L HN 0.436 nan 8.230 nan 0.000 0.432 233 T N -2.087 112.005 114.554 -0.771 0.000 2.737 233 T HA -0.230 4.121 4.350 0.000 0.000 0.269 233 T C 1.955 176.487 174.700 -0.279 0.000 1.040 233 T CA 1.163 63.028 62.100 -0.391 0.000 1.142 233 T CB -0.434 68.474 68.868 0.067 0.000 0.861 233 T HN 0.279 nan 8.240 nan 0.000 0.456 234 R N 0.818 121.199 120.500 -0.198 0.000 2.092 234 R HA -0.002 4.338 4.340 0.000 0.000 0.231 234 R C 2.626 178.857 176.300 -0.114 0.000 1.119 234 R CA 1.474 57.523 56.100 -0.085 0.000 0.970 234 R CB -0.295 29.957 30.300 -0.080 0.000 0.864 234 R HN 0.479 nan 8.270 nan 0.000 0.440 235 E N 0.544 120.593 120.200 -0.251 0.000 2.015 235 E HA -0.175 4.175 4.350 0.000 0.000 0.191 235 E C 1.694 178.258 176.600 -0.061 0.000 0.991 235 E CA 1.324 57.608 56.400 -0.193 0.000 0.802 235 E CB -0.239 29.271 29.700 -0.316 0.000 0.759 235 E HN 0.218 nan 8.360 nan 0.000 0.447 236 W N 0.328 121.510 121.300 -0.196 0.000 2.315 236 W HA -0.205 4.455 4.660 0.000 0.000 0.323 236 W C 1.543 178.031 176.519 -0.052 0.000 1.233 236 W CA 1.138 58.342 57.345 -0.235 0.000 1.267 236 W CB -1.540 27.581 29.460 -0.566 0.000 1.160 236 W HN 0.213 nan 8.180 nan 0.000 0.474 237 Y N 1.987 122.492 120.300 0.342 0.000 2.873 237 Y HA 0.010 4.560 4.550 0.000 0.000 0.375 237 Y C 2.149 178.089 175.900 0.066 0.000 1.070 237 Y CA -0.166 58.078 58.100 0.240 0.000 1.644 237 Y CB -0.939 37.657 38.460 0.227 0.000 1.495 237 Y HN 0.219 nan 8.280 nan 0.000 0.494 238 Q N 0.129 120.030 119.800 0.169 0.000 2.311 238 Q HA -0.049 4.291 4.340 0.000 0.000 0.203 238 Q C 1.334 177.336 176.000 0.004 0.000 0.954 238 Q CA 0.799 56.638 55.803 0.061 0.000 0.885 238 Q CB -0.054 28.712 28.738 0.048 0.000 0.963 238 Q HN 0.427 nan 8.270 nan 0.000 0.471 239 R N 0.658 121.158 120.500 -0.000 0.000 2.391 239 R HA 0.376 4.716 4.340 0.000 0.000 0.249 239 R C -0.397 175.731 176.300 -0.288 0.000 0.957 239 R CA 0.253 56.314 56.100 -0.066 0.000 1.093 239 R CB 0.740 31.072 30.300 0.054 0.000 1.156 239 R HN 0.235 nan 8.270 nan 0.000 0.526 240 A N 0.405 122.979 122.820 -0.410 0.000 2.435 240 A HA 0.580 4.900 4.320 0.000 0.000 0.304 240 A C -0.473 176.955 177.584 -0.260 0.000 1.064 240 A CA -0.814 50.890 52.037 -0.555 0.000 0.727 240 A CB 0.916 19.189 19.000 -1.212 0.000 1.284 240 A HN 0.183 nan 8.150 nan 0.000 0.415 241 K N 1.761 122.053 120.400 -0.180 0.000 2.430 241 K HA 0.458 4.778 4.320 0.000 0.000 0.280 241 K C -0.395 176.071 176.600 -0.224 0.000 1.063 241 K CA 0.501 56.692 56.287 -0.159 0.000 1.071 241 K CB -0.880 31.599 32.500 -0.035 0.000 0.899 241 K HN 0.610 nan 8.250 nan 0.000 0.473 242 L N 2.794 123.838 121.223 -0.298 0.000 2.325 242 L HA 0.528 4.868 4.340 0.000 0.000 0.279 242 L C -0.339 176.240 176.870 -0.485 0.000 1.054 242 L CA -1.089 53.608 54.840 -0.238 0.000 0.804 242 L CB 1.337 43.337 42.059 -0.097 0.000 1.200 242 L HN 0.865 nan 8.230 nan 0.000 0.436 243 H N 0.800 119.819 119.070 -0.086 0.000 2.782 243 H HA 0.432 4.988 4.556 0.000 0.000 0.347 243 H C -0.964 174.345 175.328 -0.032 0.000 1.038 243 H CA -0.574 55.420 56.048 -0.091 0.000 1.255 243 H CB 2.049 31.654 29.762 -0.261 0.000 1.623 243 H HN 0.174 nan 8.280 nan 0.000 0.525 244 V N 3.381 123.353 119.914 0.098 0.000 2.394 244 V HA 0.569 4.689 4.120 0.000 0.000 0.282 244 V C 0.306 176.456 176.094 0.094 0.000 1.031 244 V CA -0.764 61.585 62.300 0.083 0.000 0.881 244 V CB 1.165 33.018 31.823 0.051 0.000 0.982 244 V HN 0.725 nan 8.190 nan 0.000 0.451 245 V N 3.608 123.579 119.914 0.095 0.000 2.435 245 V HA 0.857 4.977 4.120 0.000 0.000 0.290 245 V C 0.397 176.530 176.094 0.065 0.000 1.030 245 V CA -0.587 61.767 62.300 0.090 0.000 0.881 245 V CB 1.055 32.941 31.823 0.105 0.000 0.983 245 V HN 0.937 nan 8.190 nan 0.000 0.445 246 K N 2.768 123.198 120.400 0.051 0.000 2.230 246 K HA 0.949 5.269 4.320 0.000 0.000 0.253 246 K C -0.035 176.583 176.600 0.031 0.000 1.008 246 K CA 0.842 57.150 56.287 0.033 0.000 0.910 246 K CB 0.838 33.354 32.500 0.027 0.000 0.994 246 K HN 2.720 nan 8.250 nan 0.000 0.495 261 V N 1.052 120.866 119.914 -0.167 0.000 3.214 261 V HA 0.662 4.782 4.120 0.000 0.000 0.306 261 V C 0.143 176.160 176.094 -0.129 0.000 1.078 261 V CA -0.397 61.802 62.300 -0.168 0.000 1.077 261 V CB 0.551 32.216 31.823 -0.264 0.000 1.121 261 V HN 0.873 nan 8.190 nan 0.000 0.468 262 D N 1.618 121.974 120.400 -0.073 0.000 2.312 262 D HA 0.409 5.049 4.640 0.000 0.000 0.248 262 D C -0.541 175.777 176.300 0.030 0.000 1.086 262 D CA -0.112 53.881 54.000 -0.013 0.000 0.948 262 D CB 1.596 42.401 40.800 0.008 0.000 1.162 262 D HN 0.647 nan 8.370 nan 0.000 0.446 263 E N 0.286 120.534 120.200 0.079 0.000 2.242 263 E HA 0.387 4.737 4.350 0.000 0.000 0.275 263 E C -0.848 175.836 176.600 0.141 0.000 1.002 263 E CA -0.832 55.655 56.400 0.146 0.000 0.841 263 E CB 2.186 31.982 29.700 0.160 0.000 1.109 263 E HN 0.172 nan 8.360 nan 0.000 0.394 264 L N 3.391 124.719 121.223 0.175 0.000 2.346 264 L HA 0.456 4.796 4.340 0.000 0.000 0.274 264 L C -1.484 175.480 176.870 0.155 0.000 1.007 264 L CA -0.468 54.469 54.840 0.162 0.000 0.818 264 L CB 1.212 43.388 42.059 0.196 0.000 1.284 264 L HN 0.398 nan 8.230 nan 0.000 0.424 265 L N 5.074 126.367 121.223 0.116 0.000 2.349 265 L HA 0.771 5.111 4.340 0.000 0.000 0.278 265 L C -0.469 176.443 176.870 0.070 0.000 0.996 265 L CA -0.708 54.182 54.840 0.083 0.000 0.825 265 L CB 1.791 43.864 42.059 0.022 0.000 1.243 265 L HN 0.799 nan 8.230 nan 0.000 0.412 266 A N 4.314 127.152 122.820 0.030 0.000 2.273 266 A HA 0.657 4.977 4.320 0.000 0.000 0.315 266 A C -1.046 176.596 177.584 0.097 0.000 1.256 266 A CA -0.423 51.625 52.037 0.019 0.000 0.851 266 A CB 1.059 20.021 19.000 -0.064 0.000 1.172 266 A HN 0.544 nan 8.150 nan 0.000 0.508 267 L N 3.117 124.393 121.223 0.089 0.000 2.287 267 L HA 0.597 4.937 4.340 0.000 0.000 0.287 267 L C -1.564 175.370 176.870 0.106 0.000 1.022 267 L CA -0.319 54.619 54.840 0.163 0.000 0.814 267 L CB 0.585 42.751 42.059 0.179 0.000 1.217 267 L HN 0.567 nan 8.230 nan 0.000 0.420 268 Y N 5.132 125.473 120.300 0.068 0.000 2.700 268 Y HA 0.577 5.127 4.550 0.000 0.000 0.333 268 Y C 0.680 176.625 175.900 0.076 0.000 1.036 268 Y CA -0.337 57.803 58.100 0.067 0.000 1.287 268 Y CB 0.232 38.725 38.460 0.054 0.000 1.132 268 Y HN 0.623 nan 8.280 nan 0.000 0.510 269 K N 3.114 123.618 120.400 0.174 0.000 2.110 269 K HA 0.726 5.046 4.320 0.000 0.000 0.263 269 K C -2.484 174.200 176.600 0.139 0.000 0.975 269 K CA -1.796 54.580 56.287 0.148 0.000 0.895 269 K CB -0.040 32.532 32.500 0.119 0.000 1.060 269 K HN 0.342 nan 8.250 nan 0.000 0.448 270 P HA 0.000 nan 4.420 nan 0.000 0.216 270 P CA 0.000 63.202 63.100 0.171 0.000 0.800 270 P CB 0.000 31.825 31.700 0.208 0.000 0.726