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 2zfa_1_A DATA FIRST_RESID 8 DATA SEQUENCE YNAPSEIKYI DVVNTYDLEE EASKVVPHGG FNYIAGASGD EWTKRANDRA DATA SEQUENCE WKHKLLYPRL AQDVEAPDTS TEILGHKIKA PFIMAPIAAH GLAHTTKEAG DATA SEQUENCE TARAVSEFGT IMSISAYSGA TFEEISEGLN GGPRWFQIYM AKDDQQNRDI DATA SEQUENCE LDEAKSDGAT AIILTADSTV SGNRDRDXXX XXXXXFGMPI VQRYLRGTAE DATA SEQUENCE XXXXXXXYGA SKQKISPRDI EEIAGHSGLP VFVKGIQHPE DADMAIKRGA DATA SEQUENCE SGIWVSNHGA RQLYEAPGSF DTLPAIAERV NKRVPIVFDS GVRRGEHVAK DATA SEQUENCE ALASGADVVA LGRPVLFGLA LGGWQGAYSV LDYFQKDLTR VMQLTGSQNV DATA SEQUENCE EDLKGLDLFD NPYGYEY 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 8 Y HA 0.000 nan 4.550 nan 0.000 0.201 8 Y C 0.000 175.933 175.900 0.055 0.000 1.272 8 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 8 Y CB 0.000 38.412 38.460 -0.080 0.000 1.050 9 N N 4.664 123.145 118.700 -0.365 0.000 2.955 9 N HA 0.529 5.269 4.740 0.001 0.000 0.242 9 N C -0.441 174.915 175.510 -0.258 0.000 1.123 9 N CA -0.058 52.871 53.050 -0.201 0.000 0.949 9 N CB 1.135 39.545 38.487 -0.129 0.000 1.214 9 N HN 0.692 nan 8.380 nan 0.000 0.504 10 A N 2.644 125.414 122.820 -0.083 0.000 2.445 10 A HA 0.428 4.749 4.320 0.001 0.000 0.242 10 A C -2.044 175.522 177.584 -0.030 0.000 1.075 10 A CA -0.874 51.195 52.037 0.053 0.000 0.777 10 A CB -0.336 18.859 19.000 0.325 0.000 1.013 10 A HN 0.480 nan 8.150 nan 0.000 0.493 11 P HA 0.099 nan 4.420 nan 0.000 0.268 11 P C 0.520 177.594 177.300 -0.376 0.000 1.208 11 P CA 0.508 63.559 63.100 -0.081 0.000 0.777 11 P CB 0.728 32.465 31.700 0.062 0.000 0.875 12 S N -1.615 113.894 115.700 -0.317 0.000 2.744 12 S HA 0.094 4.564 4.470 0.001 0.000 0.265 12 S C 0.385 174.957 174.600 -0.046 0.000 1.065 12 S CA -0.356 57.589 58.200 -0.426 0.000 1.191 12 S CB -0.309 62.784 63.200 -0.178 0.000 1.150 12 S HN 0.444 nan 8.310 nan 0.000 0.646 13 E N 1.547 121.793 120.200 0.076 0.000 2.384 13 E HA 0.299 4.650 4.350 0.001 0.000 0.266 13 E C -0.996 175.728 176.600 0.207 0.000 1.012 13 E CA -0.095 56.378 56.400 0.120 0.000 0.901 13 E CB 0.494 30.232 29.700 0.063 0.000 0.967 13 E HN 0.465 nan 8.360 nan 0.000 0.435 14 I N 5.381 125.996 120.570 0.074 0.000 2.362 14 I HA 0.326 4.496 4.170 0.001 0.000 0.289 14 I C -0.421 175.583 176.117 -0.189 0.000 0.994 14 I CA -0.458 60.796 61.300 -0.076 0.000 1.158 14 I CB 1.070 39.033 38.000 -0.063 0.000 1.315 14 I HN 0.442 nan 8.210 nan 0.000 0.451 15 K N 4.520 124.740 120.400 -0.299 0.000 2.598 15 K HA 0.415 4.735 4.320 0.001 0.000 0.271 15 K C -1.730 174.655 176.600 -0.358 0.000 0.947 15 K CA -1.007 55.111 56.287 -0.282 0.000 0.854 15 K CB 1.070 33.509 32.500 -0.101 0.000 1.401 15 K HN 0.163 nan 8.250 nan 0.000 0.415 16 Y N 1.964 122.166 120.300 -0.162 0.000 2.480 16 Y HA 0.272 4.822 4.550 0.001 0.000 0.338 16 Y C 0.801 176.666 175.900 -0.058 0.000 1.220 16 Y CA -0.164 57.871 58.100 -0.110 0.000 1.430 16 Y CB 0.595 39.004 38.460 -0.086 0.000 1.311 16 Y HN 0.514 nan 8.280 nan 0.000 0.575 17 I N -0.980 119.672 120.570 0.136 0.000 2.689 17 I HA 0.478 4.648 4.170 0.001 0.000 0.299 17 I C -1.051 175.102 176.117 0.060 0.000 1.059 17 I CA -1.258 60.079 61.300 0.062 0.000 1.055 17 I CB 2.152 40.162 38.000 0.017 0.000 1.243 17 I HN 0.346 nan 8.210 nan 0.000 0.425 18 D N 4.994 125.409 120.400 0.025 0.000 2.402 18 D HA 0.256 4.896 4.640 0.001 0.000 0.235 18 D C -0.572 175.710 176.300 -0.031 0.000 1.226 18 D CA -0.093 53.913 54.000 0.010 0.000 0.918 18 D CB 0.835 41.636 40.800 0.003 0.000 1.043 18 D HN 0.382 nan 8.370 nan 0.000 0.506 19 V N 5.445 125.333 119.914 -0.044 0.000 2.372 19 V HA 0.058 4.178 4.120 0.001 0.000 0.261 19 V C 1.632 177.595 176.094 -0.219 0.000 1.055 19 V CA -0.292 61.898 62.300 -0.182 0.000 0.930 19 V CB 0.838 32.506 31.823 -0.258 0.000 1.031 19 V HN 0.555 nan 8.190 nan 0.000 0.479 20 V N 2.350 122.128 119.914 -0.227 0.000 2.685 20 V HA 0.281 4.402 4.120 0.001 0.000 0.244 20 V C 0.552 176.490 176.094 -0.261 0.000 1.054 20 V CA 1.116 63.329 62.300 -0.146 0.000 1.076 20 V CB -0.543 31.234 31.823 -0.076 0.000 0.725 20 V HN 0.944 nan 8.190 nan 0.000 0.467 21 N N -1.162 117.284 118.700 -0.423 0.000 2.710 21 N HA 0.316 5.057 4.740 0.001 0.000 0.257 21 N C 0.248 175.460 175.510 -0.496 0.000 1.327 21 N CA 0.077 52.840 53.050 -0.479 0.000 0.861 21 N CB 1.223 39.657 38.487 -0.089 0.000 1.532 21 N HN 0.052 nan 8.380 nan 0.000 0.499 22 T N -3.416 110.838 114.554 -0.501 0.000 3.067 22 T HA 0.009 4.359 4.350 0.001 0.000 0.261 22 T C 0.879 175.443 174.700 -0.226 0.000 1.110 22 T CA 0.697 62.567 62.100 -0.383 0.000 1.113 22 T CB -0.654 67.991 68.868 -0.371 0.000 0.917 22 T HN 0.512 nan 8.240 nan 0.000 0.499 23 Y N 2.250 122.504 120.300 -0.077 0.000 2.200 23 Y HA -0.010 4.540 4.550 0.001 0.000 0.290 23 Y C 2.315 178.179 175.900 -0.061 0.000 1.137 23 Y CA 1.154 59.239 58.100 -0.024 0.000 1.163 23 Y CB -0.342 38.109 38.460 -0.015 0.000 0.988 23 Y HN 0.201 nan 8.280 nan 0.000 0.518 24 D N -0.019 120.418 120.400 0.061 0.000 2.309 24 D HA -0.117 4.523 4.640 0.001 0.000 0.212 24 D C 2.014 178.269 176.300 -0.075 0.000 0.968 24 D CA 0.868 54.858 54.000 -0.017 0.000 0.882 24 D CB -0.254 40.524 40.800 -0.037 0.000 0.918 24 D HN 0.353 nan 8.370 nan 0.000 0.503 25 L N 0.495 121.667 121.223 -0.086 0.000 2.141 25 L HA -0.119 4.222 4.340 0.001 0.000 0.209 25 L C 2.415 179.108 176.870 -0.294 0.000 1.094 25 L CA 0.893 55.681 54.840 -0.088 0.000 0.763 25 L CB -0.289 41.789 42.059 0.032 0.000 0.908 25 L HN 0.014 nan 8.230 nan 0.000 0.437 26 E N 0.635 120.557 120.200 -0.463 0.000 2.023 26 E HA -0.310 4.041 4.350 0.001 0.000 0.196 26 E C 2.110 178.494 176.600 -0.361 0.000 1.003 26 E CA 1.759 57.636 56.400 -0.872 0.000 0.809 26 E CB 0.002 29.444 29.700 -0.429 0.000 0.755 26 E HN 0.443 nan 8.360 nan 0.000 0.449 27 E N 0.082 120.170 120.200 -0.187 0.000 2.077 27 E HA -0.235 4.116 4.350 0.001 0.000 0.193 27 E C 1.962 178.445 176.600 -0.195 0.000 0.989 27 E CA 1.364 57.669 56.400 -0.159 0.000 0.800 27 E CB 0.059 29.706 29.700 -0.087 0.000 0.746 27 E HN 0.314 nan 8.360 nan 0.000 0.452 28 E N 0.182 120.291 120.200 -0.152 0.000 2.058 28 E HA -0.230 4.120 4.350 0.001 0.000 0.194 28 E C 2.073 178.599 176.600 -0.123 0.000 0.997 28 E CA 1.088 57.417 56.400 -0.117 0.000 0.801 28 E CB -0.211 29.443 29.700 -0.077 0.000 0.746 28 E HN 0.350 nan 8.360 nan 0.000 0.450 29 A N 1.425 124.172 122.820 -0.122 0.000 1.940 29 A HA -0.239 4.082 4.320 0.001 0.000 0.219 29 A C 2.293 179.777 177.584 -0.167 0.000 1.176 29 A CA 1.979 54.004 52.037 -0.019 0.000 0.631 29 A CB -0.779 18.308 19.000 0.144 0.000 0.814 29 A HN 0.349 nan 8.150 nan 0.000 0.446 30 S N -0.793 114.572 115.700 -0.559 0.000 2.469 30 S HA -0.113 4.358 4.470 0.001 0.000 0.238 30 S C 1.569 175.880 174.600 -0.481 0.000 0.998 30 S CA 1.331 58.862 58.200 -1.115 0.000 0.957 30 S CB -0.151 62.266 63.200 -1.305 0.000 0.764 30 S HN 0.426 nan 8.310 nan 0.000 0.514 31 K N 1.220 121.458 120.400 -0.270 0.000 2.305 31 K HA 0.212 4.532 4.320 0.001 0.000 0.199 31 K C 1.965 178.509 176.600 -0.094 0.000 1.047 31 K CA 1.076 57.271 56.287 -0.153 0.000 0.976 31 K CB -0.202 32.230 32.500 -0.113 0.000 0.765 31 K HN 0.620 nan 8.250 nan 0.000 0.474 32 V N -3.190 116.685 119.914 -0.066 0.000 3.572 32 V HA 0.241 4.361 4.120 0.001 0.000 0.260 32 V C 0.712 176.816 176.094 0.017 0.000 1.324 32 V CA -0.408 61.883 62.300 -0.015 0.000 1.068 32 V CB 0.398 32.231 31.823 0.016 0.000 0.837 32 V HN -0.228 nan 8.190 nan 0.000 0.450 33 V N 3.071 123.019 119.914 0.056 0.000 2.498 33 V HA 0.413 4.534 4.120 0.001 0.000 0.279 33 V C -2.138 174.016 176.094 0.099 0.000 1.048 33 V CA -1.623 60.765 62.300 0.146 0.000 0.967 33 V CB 0.661 32.697 31.823 0.355 0.000 0.988 33 V HN 0.321 nan 8.190 nan 0.000 0.473 34 P HA -0.064 nan 4.420 nan 0.000 0.263 34 P C 1.015 178.439 177.300 0.208 0.000 1.175 34 P CA 0.354 63.463 63.100 0.016 0.000 0.761 34 P CB 0.266 31.815 31.700 -0.251 0.000 0.794 35 H N 3.061 122.196 119.070 0.108 0.000 2.353 35 H HA -0.181 4.376 4.556 0.001 0.000 0.298 35 H C 1.871 177.349 175.328 0.249 0.000 1.103 35 H CA 2.454 58.603 56.048 0.168 0.000 1.293 35 H CB -0.456 29.362 29.762 0.093 0.000 1.372 35 H HN 0.557 nan 8.280 nan 0.000 0.501 36 G N -0.427 108.460 108.800 0.144 0.000 2.404 36 G HA2 -0.220 3.740 3.960 0.001 0.000 0.215 36 G HA3 -0.220 3.740 3.960 0.001 0.000 0.215 36 G C 1.980 176.968 174.900 0.147 0.000 1.174 36 G CA 0.733 45.887 45.100 0.090 0.000 0.780 36 G HN 0.543 nan 8.290 nan 0.000 0.537 37 G N 0.313 109.289 108.800 0.293 0.000 2.418 37 G HA2 -0.177 3.783 3.960 0.001 0.000 0.217 37 G HA3 -0.177 3.783 3.960 0.001 0.000 0.217 37 G C 1.628 176.729 174.900 0.335 0.000 1.158 37 G CA 0.921 46.214 45.100 0.323 0.000 0.771 37 G HN 0.357 nan 8.290 nan 0.000 0.545 38 F N 1.815 121.882 119.950 0.196 0.000 2.102 38 F HA -0.078 4.449 4.527 0.001 0.000 0.298 38 F C 2.414 178.288 175.800 0.123 0.000 1.105 38 F CA 1.990 60.095 58.000 0.175 0.000 1.239 38 F CB -0.506 38.566 39.000 0.121 0.000 0.991 38 F HN 0.168 nan 8.300 nan 0.000 0.474 39 N N -1.266 117.459 118.700 0.042 0.000 2.137 39 N HA -0.306 4.435 4.740 0.001 0.000 0.190 39 N C 1.851 177.324 175.510 -0.061 0.000 1.017 39 N CA 1.366 54.366 53.050 -0.082 0.000 0.859 39 N CB -0.496 37.910 38.487 -0.134 0.000 1.002 39 N HN 0.425 nan 8.380 nan 0.000 0.428 40 Y N 1.710 121.960 120.300 -0.084 0.000 2.181 40 Y HA -0.133 4.418 4.550 0.001 0.000 0.288 40 Y C 1.967 177.820 175.900 -0.078 0.000 1.146 40 Y CA 1.374 59.439 58.100 -0.059 0.000 1.164 40 Y CB -0.186 38.260 38.460 -0.023 0.000 0.982 40 Y HN 0.016 nan 8.280 nan 0.000 0.515 41 I N -0.278 120.244 120.570 -0.080 0.000 2.233 41 I HA -0.215 3.956 4.170 0.001 0.000 0.243 41 I C 2.527 178.496 176.117 -0.247 0.000 1.093 41 I CA 1.215 62.409 61.300 -0.177 0.000 1.380 41 I CB -0.576 37.389 38.000 -0.058 0.000 1.067 41 I HN 0.293 nan 8.210 nan 0.000 0.413 42 A N 0.558 123.194 122.820 -0.305 0.000 2.072 42 A HA 0.221 4.542 4.320 0.001 0.000 0.216 42 A C 1.520 179.020 177.584 -0.139 0.000 1.156 42 A CA 0.798 52.699 52.037 -0.225 0.000 0.701 42 A CB -0.905 17.761 19.000 -0.556 0.000 0.816 42 A HN 0.381 nan 8.150 nan 0.000 0.458 43 G N -1.649 107.057 108.800 -0.157 0.000 2.580 43 G HA2 0.581 4.541 3.960 0.001 0.000 0.278 43 G HA3 0.581 4.541 3.960 0.001 0.000 0.278 43 G C -0.207 174.649 174.900 -0.074 0.000 1.212 43 G CA 0.279 45.327 45.100 -0.086 0.000 0.939 43 G HN 1.056 nan 8.290 nan 0.000 0.513 44 A N -0.819 121.985 122.820 -0.027 0.000 0.000 44 A HA 0.781 5.101 4.320 0.001 0.000 0.000 44 A C 0.081 177.681 177.584 0.027 0.000 0.000 44 A CA -0.455 51.583 52.037 0.001 0.000 0.000 44 A CB 0.547 19.570 19.000 0.039 0.000 0.000 44 A HN 0.958 nan 8.150 nan 0.000 0.000 45 S N -0.193 115.551 115.700 0.074 0.000 2.584 45 S HA 0.491 4.961 4.470 0.001 0.000 0.270 45 S C 1.199 175.802 174.600 0.005 0.000 1.346 45 S CA 0.769 59.010 58.200 0.069 0.000 1.018 45 S CB 0.509 63.805 63.200 0.159 0.000 0.899 45 S HN 2.445 nan 8.310 nan 0.000 0.542 46 G N 2.504 111.152 108.800 -0.254 0.000 2.611 46 G HA2 -0.321 3.639 3.960 0.001 0.000 0.301 46 G HA3 -0.321 3.639 3.960 0.001 0.000 0.301 46 G C 0.056 174.777 174.900 -0.298 0.000 1.233 46 G CA 0.581 45.274 45.100 -0.679 0.000 0.993 46 G HN 0.890 nan 8.290 nan 0.000 0.553 47 D N 1.030 121.296 120.400 -0.223 0.000 2.358 47 D HA 0.259 4.899 4.640 0.001 0.000 0.224 47 D C 0.891 177.292 176.300 0.167 0.000 1.123 47 D CA 0.816 54.833 54.000 0.029 0.000 0.833 47 D CB -0.251 40.595 40.800 0.077 0.000 0.946 47 D HN 0.941 nan 8.370 nan 0.000 0.505 48 E N -2.153 118.177 120.200 0.217 0.000 3.628 48 E HA -0.268 4.083 4.350 0.001 0.000 0.309 48 E C 0.273 177.035 176.600 0.270 0.000 0.839 48 E CA 0.634 57.165 56.400 0.218 0.000 1.123 48 E CB -2.181 27.587 29.700 0.114 0.000 1.568 48 E HN 0.562 nan 8.360 nan 0.000 0.440 49 W N 1.271 122.730 121.300 0.264 0.000 2.342 49 W HA -0.177 4.483 4.660 0.001 0.000 0.297 49 W C 2.261 178.816 176.519 0.059 0.000 1.213 49 W CA 2.215 59.652 57.345 0.152 0.000 1.251 49 W CB -0.106 29.453 29.460 0.165 0.000 1.136 49 W HN 0.028 nan 8.180 nan 0.000 0.526 50 T N 0.167 114.902 114.554 0.302 0.000 2.951 50 T HA -0.166 4.184 4.350 0.001 0.000 0.268 50 T C 1.700 176.371 174.700 -0.049 0.000 1.073 50 T CA 1.498 63.641 62.100 0.072 0.000 1.134 50 T CB -0.229 68.727 68.868 0.148 0.000 0.884 50 T HN 0.152 nan 8.240 nan 0.000 0.479 51 K N 0.919 121.330 120.400 0.018 0.000 2.057 51 K HA -0.039 4.281 4.320 0.001 0.000 0.206 51 K C 2.477 179.027 176.600 -0.083 0.000 1.050 51 K CA 1.071 57.352 56.287 -0.010 0.000 0.935 51 K CB -0.007 32.514 32.500 0.035 0.000 0.715 51 K HN 0.041 nan 8.250 nan 0.000 0.439 52 R N 0.042 120.449 120.500 -0.155 0.000 2.091 52 R HA -0.110 4.230 4.340 0.001 0.000 0.238 52 R C 2.122 178.192 176.300 -0.383 0.000 1.136 52 R CA 1.562 57.508 56.100 -0.256 0.000 0.959 52 R CB -0.319 29.780 30.300 -0.336 0.000 0.856 52 R HN 0.318 nan 8.270 nan 0.000 0.437 53 A N 0.801 123.288 122.820 -0.555 0.000 1.902 53 A HA -0.199 4.121 4.320 0.001 0.000 0.217 53 A C 1.747 179.145 177.584 -0.311 0.000 1.181 53 A CA 1.730 53.439 52.037 -0.547 0.000 0.623 53 A CB -0.625 17.959 19.000 -0.694 0.000 0.818 53 A HN 0.347 nan 8.150 nan 0.000 0.443 54 N N 0.225 118.801 118.700 -0.208 0.000 2.061 54 N HA -0.196 4.544 4.740 0.001 0.000 0.193 54 N C 1.459 176.871 175.510 -0.163 0.000 1.030 54 N CA 1.911 54.873 53.050 -0.145 0.000 0.856 54 N CB -0.524 37.940 38.487 -0.037 0.000 1.023 54 N HN 0.654 nan 8.380 nan 0.000 0.424 55 D N 0.102 120.471 120.400 -0.053 0.000 2.123 55 D HA 0.033 4.674 4.640 0.001 0.000 0.200 55 D C 1.812 178.131 176.300 0.032 0.000 0.976 55 D CA 0.813 54.881 54.000 0.114 0.000 0.831 55 D CB 0.171 41.058 40.800 0.144 0.000 0.974 55 D HN 0.141 nan 8.370 nan 0.000 0.469 56 R N -0.161 120.241 120.500 -0.163 0.000 2.193 56 R HA 0.140 4.481 4.340 0.001 0.000 0.213 56 R C 2.163 178.293 176.300 -0.284 0.000 1.055 56 R CA 0.707 56.721 56.100 -0.143 0.000 0.995 56 R CB -0.068 30.090 30.300 -0.237 0.000 0.893 56 R HN 0.116 nan 8.270 nan 0.000 0.459 57 A N 0.465 122.985 122.820 -0.501 0.000 2.024 57 A HA -0.168 4.152 4.320 0.001 0.000 0.220 57 A C 1.452 178.757 177.584 -0.465 0.000 1.164 57 A CA 0.910 52.452 52.037 -0.825 0.000 0.643 57 A CB -0.778 17.928 19.000 -0.490 0.000 0.806 57 A HN 0.471 nan 8.150 nan 0.000 0.451 58 W N -0.383 120.802 121.300 -0.192 0.000 2.421 58 W HA -0.059 4.601 4.660 0.000 0.000 0.270 58 W C 1.673 178.194 176.519 0.003 0.000 1.233 58 W CA 0.934 58.146 57.345 -0.221 0.000 1.226 58 W CB 0.112 29.324 29.460 -0.414 0.000 1.121 58 W HN 0.067 nan 8.180 nan 0.000 0.579 59 K N -0.664 119.879 120.400 0.238 0.000 2.444 59 K HA 0.026 4.346 4.320 0.001 0.000 0.193 59 K C 1.041 177.888 176.600 0.412 0.000 1.024 59 K CA 0.734 57.201 56.287 0.299 0.000 1.077 59 K CB -0.581 32.108 32.500 0.315 0.000 0.833 59 K HN 0.399 nan 8.250 nan 0.000 0.517 60 H N -0.465 118.781 119.070 0.294 0.000 2.512 60 H HA 0.129 4.685 4.556 0.001 0.000 0.279 60 H C -0.145 175.336 175.328 0.254 0.000 0.999 60 H CA 0.369 56.560 56.048 0.237 0.000 1.283 60 H CB 0.584 30.437 29.762 0.151 0.000 1.421 60 H HN -0.215 nan 8.280 nan 0.000 0.554 61 K N 1.537 122.211 120.400 0.457 0.000 2.507 61 K HA 0.370 4.691 4.320 0.001 0.000 0.252 61 K C -1.136 175.669 176.600 0.342 0.000 0.943 61 K CA -0.234 56.287 56.287 0.389 0.000 0.808 61 K CB 2.754 35.524 32.500 0.449 0.000 1.142 61 K HN 0.062 nan 8.250 nan 0.000 0.426 62 L N 3.165 124.558 121.223 0.284 0.000 2.334 62 L HA 0.530 4.871 4.340 0.001 0.000 0.273 62 L C 0.115 177.000 176.870 0.025 0.000 1.013 62 L CA -1.229 53.691 54.840 0.133 0.000 0.816 62 L CB 1.294 43.380 42.059 0.045 0.000 1.278 62 L HN 0.320 nan 8.230 nan 0.000 0.431 63 L N 2.158 123.379 121.223 -0.004 0.000 2.380 63 L HA 0.235 4.575 4.340 0.001 0.000 0.273 63 L C -0.809 176.027 176.870 -0.058 0.000 1.138 63 L CA -0.040 54.810 54.840 0.016 0.000 0.832 63 L CB 0.233 42.310 42.059 0.030 0.000 1.124 63 L HN 0.388 nan 8.230 nan 0.000 0.454 64 Y N 3.667 124.014 120.300 0.078 0.000 2.308 64 Y HA 0.297 4.847 4.550 0.001 0.000 0.329 64 Y C -1.676 174.242 175.900 0.030 0.000 1.111 64 Y CA -2.187 55.944 58.100 0.052 0.000 1.179 64 Y CB 0.625 39.133 38.460 0.080 0.000 1.201 64 Y HN 0.419 nan 8.280 nan 0.000 0.483 65 P HA 0.268 nan 4.420 nan 0.000 0.275 65 P C -0.778 176.587 177.300 0.110 0.000 1.227 65 P CA -0.312 62.852 63.100 0.107 0.000 0.781 65 P CB 1.106 32.844 31.700 0.064 0.000 0.906 66 R N 1.598 122.140 120.500 0.069 0.000 2.698 66 R HA 0.462 4.802 4.340 0.001 0.000 0.275 66 R C -0.058 176.257 176.300 0.025 0.000 1.001 66 R CA -1.221 54.904 56.100 0.041 0.000 0.896 66 R CB 1.231 31.553 30.300 0.037 0.000 1.218 66 R HN 0.475 nan 8.270 nan 0.000 0.462 67 L N 1.638 122.870 121.223 0.014 0.000 2.506 67 L HA 0.128 4.469 4.340 0.001 0.000 0.281 67 L C 1.048 177.924 176.870 0.009 0.000 1.228 67 L CA 0.027 54.872 54.840 0.009 0.000 0.850 67 L CB 0.204 42.266 42.059 0.004 0.000 1.110 67 L HN 0.640 nan 8.230 nan 0.000 0.496 68 A N 2.783 125.608 122.820 0.007 0.000 2.332 68 A HA 0.296 4.616 4.320 0.001 0.000 0.258 68 A C 0.416 178.002 177.584 0.005 0.000 1.087 68 A CA -0.169 51.872 52.037 0.007 0.000 0.802 68 A CB 0.585 19.587 19.000 0.005 0.000 1.042 68 A HN 0.886 nan 8.150 nan 0.000 0.489 69 Q N -0.557 119.246 119.800 0.004 0.000 2.140 69 Q HA 0.166 4.507 4.340 0.001 0.000 0.227 69 Q C -0.873 175.128 176.000 0.002 0.000 0.798 69 Q CA -0.066 55.739 55.803 0.003 0.000 0.987 69 Q CB 0.971 29.711 28.738 0.003 0.000 1.161 69 Q HN 0.827 nan 8.270 nan 0.000 0.480 70 D N -0.211 120.191 120.400 0.002 0.000 2.661 70 D HA 0.140 4.780 4.640 0.001 0.000 0.228 70 D C 0.653 176.954 176.300 0.000 0.000 1.183 70 D CA -0.297 53.704 54.000 0.001 0.000 0.844 70 D CB 2.850 43.651 40.800 0.002 0.000 1.555 70 D HN -0.048 nan 8.370 nan 0.000 0.453 71 V N -0.318 119.595 119.914 -0.001 0.000 2.878 71 V HA 0.208 4.329 4.120 0.001 0.000 0.250 71 V C 0.752 176.845 176.094 -0.002 0.000 1.075 71 V CA 0.422 62.721 62.300 -0.001 0.000 1.096 71 V CB -0.233 31.588 31.823 -0.002 0.000 0.724 71 V HN 0.370 nan 8.190 nan 0.000 0.467 72 E N 1.867 122.065 120.200 -0.003 0.000 2.408 72 E HA 0.469 4.819 4.350 0.001 0.000 0.259 72 E C 0.414 177.012 176.600 -0.004 0.000 1.110 72 E CA 0.505 56.902 56.400 -0.004 0.000 0.929 72 E CB 0.811 30.508 29.700 -0.005 0.000 0.971 72 E HN 0.574 nan 8.360 nan 0.000 0.438 73 A N 3.206 126.022 122.820 -0.006 0.000 2.425 73 A HA 0.263 4.583 4.320 0.001 0.000 0.242 73 A C -1.930 175.650 177.584 -0.007 0.000 1.077 73 A CA -1.000 51.033 52.037 -0.006 0.000 0.781 73 A CB -0.551 18.444 19.000 -0.007 0.000 1.020 73 A HN 0.344 nan 8.150 nan 0.000 0.494 74 P HA 0.168 nan 4.420 nan 0.000 0.269 74 P C -1.070 176.224 177.300 -0.010 0.000 1.209 74 P CA 0.129 63.225 63.100 -0.006 0.000 0.776 74 P CB 0.696 32.394 31.700 -0.004 0.000 0.876 75 D N 1.224 121.617 120.400 -0.012 0.000 2.549 75 D HA 0.156 4.796 4.640 0.001 0.000 0.251 75 D C 0.802 177.088 176.300 -0.023 0.000 1.153 75 D CA -0.532 53.456 54.000 -0.021 0.000 0.861 75 D CB 0.911 41.698 40.800 -0.022 0.000 1.207 75 D HN 0.236 nan 8.370 nan 0.000 0.543 76 T N 0.054 114.590 114.554 -0.030 0.000 3.129 76 T HA 0.098 4.449 4.350 0.001 0.000 0.251 76 T C 0.960 175.620 174.700 -0.067 0.000 1.117 76 T CA -0.048 62.031 62.100 -0.035 0.000 1.034 76 T CB -0.360 68.498 68.868 -0.017 0.000 0.968 76 T HN 0.310 nan 8.240 nan 0.000 0.526 77 S N 0.629 116.286 115.700 -0.070 0.000 2.585 77 S HA 0.515 4.986 4.470 0.001 0.000 0.273 77 S C 0.005 174.568 174.600 -0.062 0.000 1.339 77 S CA -0.437 57.712 58.200 -0.085 0.000 1.028 77 S CB 1.225 64.376 63.200 -0.082 0.000 0.906 77 S HN 0.418 nan 8.310 nan 0.000 0.528 78 T N 0.038 114.554 114.554 -0.063 0.000 2.731 78 T HA 0.496 4.846 4.350 0.001 0.000 0.300 78 T C -2.050 172.640 174.700 -0.017 0.000 1.283 78 T CA -0.705 61.377 62.100 -0.031 0.000 1.005 78 T CB 1.719 70.573 68.868 -0.022 0.000 1.420 78 T HN 0.870 nan 8.240 nan 0.000 0.503 79 E N 0.843 121.051 120.200 0.015 0.000 2.293 79 E HA 0.701 5.051 4.350 0.001 0.000 0.270 79 E C -1.618 175.038 176.600 0.093 0.000 0.879 79 E CA -0.769 55.658 56.400 0.044 0.000 0.756 79 E CB 1.854 31.572 29.700 0.030 0.000 1.208 79 E HN 0.566 nan 8.360 nan 0.000 0.428 80 I N 5.215 125.878 120.570 0.156 0.000 2.607 80 I HA 0.251 4.421 4.170 0.001 0.000 0.290 80 I C -0.433 175.868 176.117 0.306 0.000 1.129 80 I CA -0.560 60.878 61.300 0.231 0.000 1.042 80 I CB 1.026 39.189 38.000 0.271 0.000 1.242 80 I HN 0.860 nan 8.210 nan 0.000 0.421 81 L N 7.671 129.054 121.223 0.266 0.000 3.737 81 L HA -0.276 4.064 4.340 0.001 0.000 0.418 81 L C 1.108 178.104 176.870 0.209 0.000 1.216 81 L CA 0.832 55.813 54.840 0.234 0.000 0.915 81 L CB -2.146 40.102 42.059 0.315 0.000 1.834 81 L HN 1.175 nan 8.230 nan 0.000 0.943 82 G N -1.212 107.687 108.800 0.164 0.000 2.179 82 G HA2 -0.352 3.608 3.960 0.001 0.000 0.260 82 G HA3 -0.352 3.608 3.960 0.001 0.000 0.260 82 G C 0.073 175.061 174.900 0.147 0.000 0.977 82 G CA 0.687 45.863 45.100 0.126 0.000 0.641 82 G HN 0.737 nan 8.290 nan 0.000 0.533 83 H N 0.591 119.725 119.070 0.106 0.000 2.488 83 H HA 0.602 5.158 4.556 0.001 0.000 0.322 83 H C 0.395 175.748 175.328 0.042 0.000 1.078 83 H CA -0.522 55.573 56.048 0.078 0.000 1.260 83 H CB 0.789 30.611 29.762 0.101 0.000 1.425 83 H HN 0.197 nan 8.280 nan 0.000 0.471 84 K N 6.176 126.366 120.400 -0.350 0.000 2.322 84 K HA 0.247 4.567 4.320 0.001 0.000 0.283 84 K C -0.591 175.929 176.600 -0.133 0.000 1.042 84 K CA -0.361 55.806 56.287 -0.201 0.000 0.958 84 K CB 0.287 32.667 32.500 -0.199 0.000 0.984 84 K HN 0.684 nan 8.250 nan 0.000 0.473 85 I N 0.288 120.838 120.570 -0.033 0.000 2.892 85 I HA 0.329 4.500 4.170 0.001 0.000 0.306 85 I C 0.643 176.692 176.117 -0.112 0.000 1.078 85 I CA -1.062 60.226 61.300 -0.021 0.000 1.032 85 I CB 2.031 40.032 38.000 0.002 0.000 1.229 85 I HN 0.586 nan 8.210 nan 0.000 0.435 86 K N 2.345 122.641 120.400 -0.173 0.000 2.217 86 K HA 0.297 4.618 4.320 0.001 0.000 0.202 86 K C 0.383 176.837 176.600 -0.245 0.000 1.051 86 K CA 1.204 57.326 56.287 -0.275 0.000 0.952 86 K CB 0.166 32.313 32.500 -0.589 0.000 0.736 86 K HN 0.867 nan 8.250 nan 0.000 0.453 87 A N 0.605 123.251 122.820 -0.290 0.000 2.609 87 A HA 0.416 4.736 4.320 0.001 0.000 0.291 87 A C -2.729 174.547 177.584 -0.514 0.000 1.096 87 A CA -1.203 50.587 52.037 -0.412 0.000 0.684 87 A CB 1.446 20.082 19.000 -0.606 0.000 1.282 87 A HN 0.041 nan 8.150 nan 0.000 0.412 88 P HA 0.346 nan 4.420 nan 0.000 0.220 88 P C -1.133 176.122 177.300 -0.076 0.000 1.778 88 P CA 0.328 63.334 63.100 -0.156 0.000 0.912 88 P CB -1.235 30.445 31.700 -0.032 0.000 1.861 89 F N 0.075 119.981 119.950 -0.073 0.000 2.591 89 F HA 0.706 5.233 4.527 0.001 0.000 0.309 89 F C -0.567 175.126 175.800 -0.179 0.000 1.098 89 F CA -2.234 55.665 58.000 -0.168 0.000 0.937 89 F CB 0.946 39.784 39.000 -0.270 0.000 1.250 89 F HN -0.125 nan 8.300 nan 0.000 0.447 90 I N 0.349 120.918 120.570 -0.001 0.000 3.067 90 I HA 0.753 4.923 4.170 0.001 0.000 0.312 90 I C -0.951 175.129 176.117 -0.062 0.000 1.073 90 I CA -1.455 59.779 61.300 -0.110 0.000 1.016 90 I CB 2.129 39.933 38.000 -0.328 0.000 1.227 90 I HN 0.761 nan 8.210 nan 0.000 0.456 91 M N 3.468 123.034 119.600 -0.057 0.000 2.146 91 M HA 0.587 5.067 4.480 0.001 0.000 0.357 91 M C -0.118 176.230 176.300 0.079 0.000 1.261 91 M CA -0.017 55.277 55.300 -0.010 0.000 1.106 91 M CB 0.820 33.425 32.600 0.009 0.000 1.612 91 M HN 0.785 nan 8.290 nan 0.000 0.470 92 A N 7.462 130.349 122.820 0.112 0.000 2.407 92 A HA 0.584 4.904 4.320 0.001 0.000 0.248 92 A C -2.375 175.272 177.584 0.104 0.000 1.082 92 A CA -1.184 50.988 52.037 0.225 0.000 0.785 92 A CB -0.752 18.358 19.000 0.183 0.000 1.020 92 A HN 0.695 nan 8.150 nan 0.000 0.489 93 P HA 0.333 nan 4.420 nan 0.000 0.276 93 P C -0.958 176.338 177.300 -0.007 0.000 1.264 93 P CA 0.637 63.707 63.100 -0.049 0.000 0.769 93 P CB 0.375 31.946 31.700 -0.216 0.000 0.840 94 I N 2.401 123.043 120.570 0.120 0.000 2.533 94 I HA 0.416 4.587 4.170 0.001 0.000 0.290 94 I C 0.367 176.656 176.117 0.286 0.000 1.056 94 I CA -1.165 60.228 61.300 0.156 0.000 1.057 94 I CB 2.349 40.381 38.000 0.054 0.000 1.240 94 I HN 0.291 nan 8.210 nan 0.000 0.423 95 A N 4.719 127.699 122.820 0.267 0.000 2.386 95 A HA 0.632 4.953 4.320 0.001 0.000 0.248 95 A C 0.898 178.704 177.584 0.370 0.000 1.082 95 A CA 0.415 52.647 52.037 0.325 0.000 0.789 95 A CB 0.285 19.548 19.000 0.438 0.000 1.025 95 A HN 1.689 nan 8.150 nan 0.000 0.490 96 A N 0.745 123.727 122.820 0.269 0.000 2.519 96 A HA -0.183 4.137 4.320 0.001 0.000 0.297 96 A C 0.665 178.421 177.584 0.287 0.000 1.472 96 A CA 1.286 53.462 52.037 0.231 0.000 0.739 96 A CB -2.737 16.413 19.000 0.249 0.000 1.096 96 A HN 1.085 nan 8.150 nan 0.000 0.414 97 H N -0.403 118.692 119.070 0.042 0.000 2.521 97 H HA -0.014 4.542 4.556 0.001 0.000 0.286 97 H C 2.292 177.655 175.328 0.059 0.000 1.034 97 H CA 0.565 56.648 56.048 0.058 0.000 1.278 97 H CB 0.209 29.993 29.762 0.036 0.000 1.386 97 H HN 0.765 nan 8.280 nan 0.000 0.567 98 G N 0.995 109.804 108.800 0.014 0.000 2.501 98 G HA2 -0.200 3.760 3.960 0.001 0.000 0.220 98 G HA3 -0.200 3.760 3.960 0.001 0.000 0.220 98 G C 1.586 176.671 174.900 0.307 0.000 1.114 98 G CA 0.257 45.269 45.100 -0.147 0.000 0.757 98 G HN 0.294 nan 8.290 nan 0.000 0.559 99 L N -0.001 121.477 121.223 0.426 0.000 2.275 99 L HA 0.045 4.385 4.340 0.001 0.000 0.215 99 L C 3.065 180.240 176.870 0.508 0.000 1.119 99 L CA 0.874 55.961 54.840 0.411 0.000 0.790 99 L CB -0.092 42.102 42.059 0.225 0.000 0.919 99 L HN 0.323 nan 8.230 nan 0.000 0.443 100 A N -2.578 120.470 122.820 0.380 0.000 2.014 100 A HA 0.075 4.395 4.320 0.001 0.000 0.210 100 A C 0.723 178.530 177.584 0.371 0.000 1.188 100 A CA 0.372 52.618 52.037 0.348 0.000 0.731 100 A CB 0.209 19.353 19.000 0.241 0.000 0.858 100 A HN 0.361 nan 8.150 nan 0.000 0.464 101 H N -1.149 118.051 119.070 0.216 0.000 3.112 101 H HA 0.148 4.704 4.556 0.001 0.000 0.347 101 H C 0.841 176.248 175.328 0.131 0.000 1.188 101 H CA 0.516 56.660 56.048 0.160 0.000 1.240 101 H CB 1.534 31.373 29.762 0.128 0.000 1.920 101 H HN 0.192 nan 8.280 nan 0.000 0.535 102 T N -0.320 114.159 114.554 -0.126 0.000 2.849 102 T HA -0.182 4.169 4.350 0.001 0.000 0.270 102 T C 1.650 176.405 174.700 0.092 0.000 1.066 102 T CA 1.835 63.927 62.100 -0.014 0.000 1.130 102 T CB -0.489 68.330 68.868 -0.082 0.000 0.864 102 T HN 0.605 nan 8.240 nan 0.000 0.481 103 T N -0.126 114.613 114.554 0.310 0.000 3.113 103 T HA 0.162 4.512 4.350 0.001 0.000 0.256 103 T C 1.067 175.864 174.700 0.161 0.000 1.131 103 T CA 0.311 62.560 62.100 0.247 0.000 1.074 103 T CB -0.560 68.494 68.868 0.311 0.000 0.944 103 T HN 0.867 nan 8.240 nan 0.000 0.516 104 K N 0.804 121.311 120.400 0.179 0.000 2.102 104 K HA -0.387 3.934 4.320 0.001 0.000 0.126 104 K C 0.713 177.379 176.600 0.110 0.000 1.412 104 K CA 1.897 58.251 56.287 0.112 0.000 0.569 104 K CB -1.375 31.090 32.500 -0.058 0.000 0.531 104 K HN 0.233 nan 8.250 nan 0.000 0.961 105 E N 0.591 120.762 120.200 -0.048 0.000 2.265 105 E HA -0.071 4.279 4.350 0.001 0.000 0.196 105 E C 2.034 178.609 176.600 -0.041 0.000 0.996 105 E CA 1.595 57.897 56.400 -0.164 0.000 0.832 105 E CB -0.209 29.277 29.700 -0.357 0.000 0.756 105 E HN 0.523 nan 8.360 nan 0.000 0.491 106 A N 0.559 123.363 122.820 -0.028 0.000 1.898 106 A HA -0.055 4.265 4.320 0.001 0.000 0.216 106 A C 2.407 179.997 177.584 0.010 0.000 1.181 106 A CA 1.630 53.648 52.037 -0.032 0.000 0.620 106 A CB -1.108 17.867 19.000 -0.042 0.000 0.819 106 A HN 0.367 nan 8.150 nan 0.000 0.442 107 G N -0.961 107.884 108.800 0.074 0.000 2.421 107 G HA2 -0.152 3.809 3.960 0.001 0.000 0.216 107 G HA3 -0.152 3.809 3.960 0.001 0.000 0.216 107 G C 1.588 176.583 174.900 0.159 0.000 1.171 107 G CA 1.652 46.831 45.100 0.131 0.000 0.775 107 G HN 0.415 nan 8.290 nan 0.000 0.543 108 T N 1.831 116.482 114.554 0.162 0.000 2.684 108 T HA -0.084 4.266 4.350 0.001 0.000 0.267 108 T C 2.805 177.587 174.700 0.136 0.000 1.036 108 T CA 1.781 63.988 62.100 0.178 0.000 1.148 108 T CB -0.468 68.586 68.868 0.311 0.000 0.863 108 T HN 0.382 nan 8.240 nan 0.000 0.436 109 A N 1.393 124.263 122.820 0.082 0.000 1.902 109 A HA -0.123 4.198 4.320 0.001 0.000 0.217 109 A C 2.302 179.902 177.584 0.026 0.000 1.181 109 A CA 1.889 53.949 52.037 0.038 0.000 0.623 109 A CB -0.614 18.378 19.000 -0.014 0.000 0.818 109 A HN 0.427 nan 8.150 nan 0.000 0.443 110 R N -0.492 120.001 120.500 -0.012 0.000 2.073 110 R HA -0.118 4.222 4.340 0.001 0.000 0.234 110 R C 2.357 178.691 176.300 0.056 0.000 1.134 110 R CA 1.482 57.509 56.100 -0.122 0.000 0.952 110 R CB -0.413 29.655 30.300 -0.386 0.000 0.850 110 R HN 0.460 nan 8.270 nan 0.000 0.433 111 A N 0.071 123.068 122.820 0.295 0.000 1.877 111 A HA -0.127 4.193 4.320 0.001 0.000 0.216 111 A C 2.265 180.100 177.584 0.419 0.000 1.186 111 A CA 1.737 54.091 52.037 0.528 0.000 0.620 111 A CB -0.655 18.602 19.000 0.430 0.000 0.822 111 A HN 0.231 nan 8.150 nan 0.000 0.443 112 V N -0.507 119.556 119.914 0.248 0.000 2.343 112 V HA -0.202 3.919 4.120 0.001 0.000 0.247 112 V C 2.817 179.047 176.094 0.225 0.000 1.051 112 V CA 2.322 64.748 62.300 0.210 0.000 1.036 112 V CB -0.748 31.140 31.823 0.107 0.000 0.654 112 V HN 0.662 nan 8.190 nan 0.000 0.451 113 S N -0.671 115.117 115.700 0.147 0.000 2.355 113 S HA -0.199 4.271 4.470 0.001 0.000 0.222 113 S C 2.006 176.692 174.600 0.142 0.000 1.031 113 S CA 1.524 59.784 58.200 0.099 0.000 0.993 113 S CB -0.254 62.960 63.200 0.023 0.000 0.859 113 S HN 0.657 nan 8.310 nan 0.000 0.453 114 E N -0.049 120.262 120.200 0.186 0.000 2.110 114 E HA -0.137 4.214 4.350 0.001 0.000 0.193 114 E C 1.788 178.629 176.600 0.402 0.000 0.988 114 E CA 1.016 57.560 56.400 0.239 0.000 0.804 114 E CB -0.389 29.467 29.700 0.260 0.000 0.745 114 E HN 0.701 nan 8.360 nan 0.000 0.458 115 F N 0.889 121.069 119.950 0.384 0.000 2.186 115 F HA -0.014 4.514 4.527 0.000 0.000 0.299 115 F C 1.281 177.160 175.800 0.132 0.000 1.090 115 F CA 1.824 59.989 58.000 0.274 0.000 1.307 115 F CB 0.222 39.278 39.000 0.094 0.000 1.019 115 F HN 0.114 nan 8.300 nan 0.000 0.489 116 G N 0.863 109.745 108.800 0.138 0.000 2.327 116 G HA2 -0.080 3.880 3.960 0.001 0.000 0.159 116 G HA3 -0.080 3.880 3.960 0.001 0.000 0.159 116 G C 0.064 175.011 174.900 0.078 0.000 1.056 116 G CA 0.170 45.278 45.100 0.014 0.000 0.751 116 G HN 0.664 nan 8.290 nan 0.000 0.488 117 T N -1.059 113.604 114.554 0.182 0.000 2.604 117 T HA 0.770 5.121 4.350 0.001 0.000 0.267 117 T C -0.173 174.502 174.700 -0.042 0.000 0.923 117 T CA -0.567 61.580 62.100 0.078 0.000 1.077 117 T CB 1.121 70.049 68.868 0.100 0.000 1.392 117 T HN 0.477 nan 8.240 nan 0.000 0.531 118 I N 2.217 122.679 120.570 -0.180 0.000 2.359 118 I HA 0.447 4.617 4.170 0.001 0.000 0.294 118 I C -0.283 175.674 176.117 -0.267 0.000 0.987 118 I CA -0.710 60.372 61.300 -0.362 0.000 1.225 118 I CB 1.665 39.198 38.000 -0.779 0.000 1.366 118 I HN 0.526 nan 8.210 nan 0.000 0.466 119 M N 5.757 125.243 119.600 -0.191 0.000 2.209 119 M HA 0.341 4.821 4.480 0.001 0.000 0.355 119 M C -0.719 175.549 176.300 -0.053 0.000 1.171 119 M CA 0.343 55.599 55.300 -0.073 0.000 1.069 119 M CB 1.182 33.779 32.600 -0.005 0.000 1.622 119 M HN 0.405 nan 8.290 nan 0.000 0.459 120 S N 5.913 121.616 115.700 0.005 0.000 2.442 120 S HA 0.625 5.096 4.470 0.001 0.000 0.297 120 S C -0.454 174.136 174.600 -0.017 0.000 1.131 120 S CA -0.600 57.637 58.200 0.061 0.000 1.092 120 S CB 0.312 63.591 63.200 0.132 0.000 0.998 120 S HN 0.686 nan 8.310 nan 0.000 0.478 121 I N 2.618 123.123 120.570 -0.107 0.000 2.312 121 I HA 0.229 4.399 4.170 0.001 0.000 0.290 121 I C 0.582 176.406 176.117 -0.487 0.000 1.008 121 I CA -0.353 60.791 61.300 -0.261 0.000 1.226 121 I CB 1.519 39.383 38.000 -0.226 0.000 1.371 121 I HN 0.492 nan 8.210 nan 0.000 0.468 122 S N 4.614 120.124 115.700 -0.316 0.000 2.533 122 S HA 0.195 4.665 4.470 0.001 0.000 0.282 122 S C 1.438 175.831 174.600 -0.345 0.000 1.304 122 S CA 0.013 58.035 58.200 -0.296 0.000 1.063 122 S CB 1.102 64.251 63.200 -0.085 0.000 0.881 122 S HN 0.746 nan 8.310 nan 0.000 0.493 123 A N 5.002 127.604 122.820 -0.364 0.000 2.032 123 A HA -0.087 4.233 4.320 0.001 0.000 0.221 123 A C 1.269 178.961 177.584 0.180 0.000 1.165 123 A CA 1.299 53.284 52.037 -0.087 0.000 0.645 123 A CB -0.723 18.270 19.000 -0.012 0.000 0.807 123 A HN 0.973 nan 8.150 nan 0.000 0.453 124 Y N 0.402 120.758 120.300 0.094 0.000 2.645 124 Y HA 0.167 4.718 4.550 0.000 0.000 0.307 124 Y C 0.710 176.648 175.900 0.062 0.000 1.151 124 Y CA -0.898 57.272 58.100 0.117 0.000 1.291 124 Y CB 0.019 38.599 38.460 0.200 0.000 1.135 124 Y HN 0.124 nan 8.280 nan 0.000 0.523 125 S N 0.408 116.190 115.700 0.137 0.000 2.558 125 S HA -0.045 4.425 4.470 0.001 0.000 0.291 125 S C 1.453 176.072 174.600 0.033 0.000 1.306 125 S CA 0.370 58.583 58.200 0.022 0.000 1.056 125 S CB 1.091 64.270 63.200 -0.035 0.000 0.836 125 S HN 0.716 nan 8.310 nan 0.000 0.504 126 G N 1.212 109.988 108.800 -0.041 0.000 2.712 126 G HA2 0.367 4.327 3.960 0.001 0.000 0.212 126 G HA3 0.367 4.327 3.960 0.001 0.000 0.212 126 G C 0.334 175.168 174.900 -0.109 0.000 1.142 126 G CA 0.375 45.417 45.100 -0.097 0.000 0.789 126 G HN 0.864 nan 8.290 nan 0.000 0.535 127 A N 0.140 122.907 122.820 -0.088 0.000 2.295 127 A HA 0.584 4.905 4.320 0.001 0.000 0.318 127 A C 0.955 178.546 177.584 0.012 0.000 1.134 127 A CA 0.173 52.174 52.037 -0.060 0.000 0.827 127 A CB 0.684 19.634 19.000 -0.083 0.000 1.136 127 A HN 0.349 nan 8.150 nan 0.000 0.493 128 T N -0.880 113.686 114.554 0.020 0.000 3.341 128 T HA 0.245 4.596 4.350 0.001 0.000 0.234 128 T C 0.697 175.486 174.700 0.148 0.000 0.890 128 T CA 0.402 62.545 62.100 0.071 0.000 0.952 128 T CB -1.193 67.695 68.868 0.034 0.000 1.146 128 T HN 1.136 nan 8.240 nan 0.000 0.591 129 F N 1.201 121.176 119.950 0.042 0.000 2.588 129 F HA -0.480 4.047 4.527 0.000 0.000 0.572 129 F C 1.637 177.457 175.800 0.034 0.000 0.519 129 F CA 2.557 60.593 58.000 0.060 0.000 0.783 129 F CB -0.932 38.134 39.000 0.111 0.000 1.532 129 F HN 0.480 nan 8.300 nan 0.000 0.247 130 E N 0.730 120.886 120.200 -0.072 0.000 2.097 130 E HA -0.226 4.124 4.350 0.001 0.000 0.196 130 E C 1.849 178.320 176.600 -0.216 0.000 1.000 130 E CA 2.243 58.542 56.400 -0.168 0.000 0.804 130 E CB -0.410 29.276 29.700 -0.024 0.000 0.740 130 E HN 0.749 nan 8.360 nan 0.000 0.454 131 E N -0.235 119.881 120.200 -0.140 0.000 2.051 131 E HA -0.158 4.193 4.350 0.001 0.000 0.192 131 E C 2.305 178.798 176.600 -0.178 0.000 0.991 131 E CA 1.437 57.762 56.400 -0.126 0.000 0.799 131 E CB -0.234 29.421 29.700 -0.076 0.000 0.748 131 E HN 0.370 nan 8.360 nan 0.000 0.449 132 I N 0.632 121.067 120.570 -0.224 0.000 2.226 132 I HA -0.267 3.904 4.170 0.001 0.000 0.245 132 I C 2.637 178.552 176.117 -0.336 0.000 1.100 132 I CA 0.768 61.930 61.300 -0.231 0.000 1.374 132 I CB -0.348 37.571 38.000 -0.135 0.000 1.057 132 I HN 0.065 nan 8.210 nan 0.000 0.413 133 S N 0.590 115.915 115.700 -0.625 0.000 2.400 133 S HA -0.255 4.215 4.470 0.001 0.000 0.232 133 S C 2.024 176.463 174.600 -0.269 0.000 1.025 133 S CA 1.962 59.826 58.200 -0.560 0.000 0.993 133 S CB -0.347 62.419 63.200 -0.723 0.000 0.808 133 S HN 0.624 nan 8.310 nan 0.000 0.478 134 E N 0.088 120.152 120.200 -0.225 0.000 2.107 134 E HA -0.027 4.324 4.350 0.001 0.000 0.191 134 E C 2.161 178.671 176.600 -0.150 0.000 0.982 134 E CA 1.158 57.465 56.400 -0.154 0.000 0.809 134 E CB -0.873 28.751 29.700 -0.127 0.000 0.756 134 E HN 0.529 nan 8.360 nan 0.000 0.459 135 G N 1.909 110.618 108.800 -0.153 0.000 2.402 135 G HA2 -0.193 3.767 3.960 0.001 0.000 0.216 135 G HA3 -0.193 3.767 3.960 0.001 0.000 0.216 135 G C 1.697 176.518 174.900 -0.131 0.000 1.162 135 G CA 0.688 45.698 45.100 -0.151 0.000 0.777 135 G HN 0.204 nan 8.290 nan 0.000 0.539 136 L N -0.209 120.948 121.223 -0.110 0.000 2.093 136 L HA -0.024 4.317 4.340 0.001 0.000 0.208 136 L C 1.382 178.217 176.870 -0.058 0.000 1.085 136 L CA 0.539 55.341 54.840 -0.065 0.000 0.755 136 L CB -0.369 41.664 42.059 -0.042 0.000 0.904 136 L HN 0.251 nan 8.230 nan 0.000 0.435 137 N N 0.528 119.181 118.700 -0.078 0.000 2.707 137 N HA -0.232 4.508 4.740 0.001 0.000 0.253 137 N C 0.802 176.298 175.510 -0.023 0.000 0.998 137 N CA 1.023 54.037 53.050 -0.060 0.000 0.751 137 N CB -0.963 37.475 38.487 -0.080 0.000 0.920 137 N HN 0.650 nan 8.380 nan 0.000 0.539 138 G N -2.624 106.175 108.800 -0.003 0.000 2.213 138 G HA2 -0.167 3.793 3.960 0.001 0.000 0.236 138 G HA3 -0.167 3.793 3.960 0.001 0.000 0.236 138 G C 0.591 175.511 174.900 0.034 0.000 0.991 138 G CA 0.561 45.677 45.100 0.026 0.000 0.629 138 G HN 1.030 nan 8.290 nan 0.000 0.517 139 G N 1.159 109.970 108.800 0.019 0.000 2.544 139 G HA2 0.522 4.483 3.960 0.001 0.000 0.242 139 G HA3 0.522 4.483 3.960 0.001 0.000 0.242 139 G C -1.427 173.463 174.900 -0.017 0.000 1.247 139 G CA -0.046 45.059 45.100 0.008 0.000 0.840 139 G HN 0.325 nan 8.290 nan 0.000 0.578 140 P HA 0.197 nan 4.420 nan 0.000 0.271 140 P C -0.569 176.675 177.300 -0.093 0.000 1.218 140 P CA -0.042 62.959 63.100 -0.165 0.000 0.780 140 P CB 0.977 32.373 31.700 -0.508 0.000 0.901 141 R N 2.206 122.729 120.500 0.039 0.000 2.651 141 R HA 0.472 4.812 4.340 0.001 0.000 0.278 141 R C -1.808 174.707 176.300 0.358 0.000 1.010 141 R CA -0.529 55.640 56.100 0.115 0.000 0.896 141 R CB 0.515 30.936 30.300 0.201 0.000 1.211 141 R HN 0.319 nan 8.270 nan 0.000 0.456 142 W N 2.287 123.647 121.300 0.101 0.000 2.627 142 W HA 0.537 5.198 4.660 0.000 0.000 0.339 142 W C -0.778 175.811 176.519 0.117 0.000 1.058 142 W CA -1.575 55.845 57.345 0.125 0.000 1.223 142 W CB 0.992 30.520 29.460 0.112 0.000 1.389 142 W HN 0.488 nan 8.180 nan 0.000 0.541 143 F N 3.147 123.219 119.950 0.204 0.000 2.426 143 F HA 0.246 4.774 4.527 0.001 0.000 0.348 143 F C 0.426 176.222 175.800 -0.007 0.000 1.124 143 F CA -0.618 57.422 58.000 0.066 0.000 1.008 143 F CB 1.086 40.088 39.000 0.004 0.000 1.139 143 F HN 0.085 nan 8.300 nan 0.000 0.452 144 Q N 7.789 127.400 119.800 -0.315 0.000 2.274 144 Q HA 0.426 4.766 4.340 0.001 0.000 0.256 144 Q C -0.999 174.818 176.000 -0.306 0.000 0.927 144 Q CA -0.441 55.176 55.803 -0.310 0.000 0.939 144 Q CB 1.304 29.789 28.738 -0.422 0.000 1.201 144 Q HN 0.850 nan 8.270 nan 0.000 0.426 145 I N 0.619 121.046 120.570 -0.239 0.000 2.892 145 I HA 0.542 4.712 4.170 0.001 0.000 0.306 145 I C -1.369 174.505 176.117 -0.405 0.000 1.078 145 I CA -1.164 60.022 61.300 -0.190 0.000 1.032 145 I CB 1.746 39.760 38.000 0.022 0.000 1.229 145 I HN 0.372 nan 8.210 nan 0.000 0.435 146 Y N 2.703 122.940 120.300 -0.105 0.000 2.453 146 Y HA 0.554 5.104 4.550 0.000 0.000 0.326 146 Y C 0.200 176.078 175.900 -0.035 0.000 1.186 146 Y CA -0.906 57.139 58.100 -0.091 0.000 1.200 146 Y CB 1.606 40.001 38.460 -0.109 0.000 1.247 146 Y HN 0.555 nan 8.280 nan 0.000 0.482 147 M N 2.736 122.424 119.600 0.146 0.000 2.156 147 M HA 0.468 4.949 4.480 0.001 0.000 0.345 147 M C -0.318 176.031 176.300 0.082 0.000 1.398 147 M CA -0.285 55.063 55.300 0.081 0.000 1.148 147 M CB -0.324 32.311 32.600 0.058 0.000 1.663 147 M HN 0.664 nan 8.290 nan 0.000 0.464 148 A N 5.295 128.152 122.820 0.061 0.000 2.407 148 A HA 0.269 4.589 4.320 0.001 0.000 0.248 148 A C 0.841 178.444 177.584 0.031 0.000 1.082 148 A CA -0.317 51.751 52.037 0.051 0.000 0.785 148 A CB 0.347 19.370 19.000 0.038 0.000 1.020 148 A HN 0.989 nan 8.150 nan 0.000 0.489 149 K N 0.249 120.667 120.400 0.029 0.000 2.148 149 K HA -0.095 4.225 4.320 0.001 0.000 0.204 149 K C 0.060 176.665 176.600 0.008 0.000 1.050 149 K CA 1.243 57.541 56.287 0.019 0.000 0.942 149 K CB 0.071 32.582 32.500 0.019 0.000 0.724 149 K HN 0.771 nan 8.250 nan 0.000 0.446 150 D N 0.797 121.201 120.400 0.008 0.000 2.347 150 D HA -0.023 4.618 4.640 0.001 0.000 0.235 150 D C 0.125 176.415 176.300 -0.016 0.000 1.149 150 D CA -0.143 53.855 54.000 -0.002 0.000 0.850 150 D CB 1.381 42.184 40.800 0.004 0.000 1.061 150 D HN 0.018 nan 8.370 nan 0.000 0.487 151 D N 2.640 123.022 120.400 -0.030 0.000 2.182 151 D HA -0.251 4.389 4.640 0.001 0.000 0.201 151 D C 1.557 177.814 176.300 -0.072 0.000 0.986 151 D CA 1.273 55.240 54.000 -0.056 0.000 0.847 151 D CB 0.349 41.108 40.800 -0.067 0.000 0.942 151 D HN 0.326 nan 8.370 nan 0.000 0.467 152 Q N -0.050 119.717 119.800 -0.055 0.000 2.135 152 Q HA -0.206 4.134 4.340 0.001 0.000 0.204 152 Q C 1.976 177.934 176.000 -0.070 0.000 0.981 152 Q CA 1.574 57.342 55.803 -0.059 0.000 0.856 152 Q CB -0.223 28.496 28.738 -0.030 0.000 0.902 152 Q HN 0.337 nan 8.270 nan 0.000 0.425 153 Q N -0.240 119.532 119.800 -0.046 0.000 2.167 153 Q HA -0.067 4.274 4.340 0.001 0.000 0.202 153 Q C 1.627 177.572 176.000 -0.093 0.000 0.970 153 Q CA 1.092 56.865 55.803 -0.049 0.000 0.855 153 Q CB -0.212 28.529 28.738 0.005 0.000 0.911 153 Q HN 0.511 nan 8.270 nan 0.000 0.438 154 N N 0.750 119.402 118.700 -0.079 0.000 2.142 154 N HA -0.123 4.617 4.740 0.001 0.000 0.186 154 N C 1.762 177.187 175.510 -0.141 0.000 1.023 154 N CA 0.755 53.750 53.050 -0.091 0.000 0.852 154 N CB -0.285 38.162 38.487 -0.065 0.000 0.998 154 N HN 0.219 nan 8.380 nan 0.000 0.424 155 R N 1.012 121.421 120.500 -0.152 0.000 2.083 155 R HA -0.131 4.209 4.340 0.001 0.000 0.237 155 R C 1.142 177.305 176.300 -0.228 0.000 1.137 155 R CA 1.642 57.641 56.100 -0.168 0.000 0.951 155 R CB -0.017 30.194 30.300 -0.147 0.000 0.851 155 R HN 0.128 nan 8.270 nan 0.000 0.434 156 D N 0.304 120.531 120.400 -0.289 0.000 2.106 156 D HA -0.201 4.439 4.640 0.001 0.000 0.191 156 D C 1.752 177.584 176.300 -0.781 0.000 0.997 156 D CA 1.196 54.856 54.000 -0.568 0.000 0.834 156 D CB -0.230 40.187 40.800 -0.639 0.000 0.956 156 D HN 0.215 nan 8.370 nan 0.000 0.448 157 I N 0.416 120.662 120.570 -0.541 0.000 2.439 157 I HA -0.124 4.046 4.170 0.001 0.000 0.251 157 I C 2.153 178.024 176.117 -0.411 0.000 1.139 157 I CA 0.723 61.753 61.300 -0.451 0.000 1.438 157 I CB -0.060 37.837 38.000 -0.172 0.000 1.085 157 I HN -0.039 nan 8.210 nan 0.000 0.427 158 L N -0.192 120.859 121.223 -0.288 0.000 2.046 158 L HA -0.210 4.131 4.340 0.001 0.000 0.208 158 L C 2.108 178.829 176.870 -0.248 0.000 1.077 158 L CA 1.259 55.962 54.840 -0.227 0.000 0.747 158 L CB -0.881 41.100 42.059 -0.130 0.000 0.896 158 L HN 0.214 nan 8.230 nan 0.000 0.432 159 D N -0.066 120.183 120.400 -0.252 0.000 2.104 159 D HA -0.236 4.404 4.640 0.001 0.000 0.194 159 D C 1.988 178.144 176.300 -0.240 0.000 0.994 159 D CA 1.368 55.244 54.000 -0.207 0.000 0.830 159 D CB -0.068 40.631 40.800 -0.169 0.000 0.959 159 D HN 0.261 nan 8.370 nan 0.000 0.452 160 E N 0.997 120.997 120.200 -0.332 0.000 2.070 160 E HA -0.185 4.165 4.350 0.001 0.000 0.197 160 E C 1.867 178.147 176.600 -0.533 0.000 1.004 160 E CA 1.806 58.011 56.400 -0.325 0.000 0.805 160 E CB -0.377 29.140 29.700 -0.305 0.000 0.744 160 E HN 0.174 nan 8.360 nan 0.000 0.451 161 A N 0.475 122.867 122.820 -0.714 0.000 1.877 161 A HA -0.218 4.102 4.320 0.001 0.000 0.216 161 A C 2.145 179.527 177.584 -0.336 0.000 1.186 161 A CA 2.049 53.657 52.037 -0.715 0.000 0.620 161 A CB -0.549 18.097 19.000 -0.590 0.000 0.822 161 A HN 0.249 nan 8.150 nan 0.000 0.443 162 K N -0.078 120.180 120.400 -0.237 0.000 2.057 162 K HA -0.072 4.248 4.320 0.001 0.000 0.207 162 K C 2.347 178.875 176.600 -0.121 0.000 1.049 162 K CA 1.531 57.739 56.287 -0.132 0.000 0.931 162 K CB -0.207 32.233 32.500 -0.100 0.000 0.714 162 K HN 0.400 nan 8.250 nan 0.000 0.440 163 S N 1.195 116.802 115.700 -0.155 0.000 2.382 163 S HA -0.114 4.357 4.470 0.001 0.000 0.228 163 S C 0.907 175.418 174.600 -0.148 0.000 1.027 163 S CA 1.357 59.486 58.200 -0.118 0.000 0.991 163 S CB -0.193 62.945 63.200 -0.102 0.000 0.823 163 S HN 0.281 nan 8.310 nan 0.000 0.469 164 D N 0.519 120.726 120.400 -0.322 0.000 2.352 164 D HA 0.206 4.846 4.640 0.001 0.000 0.232 164 D C 1.321 177.561 176.300 -0.101 0.000 1.055 164 D CA 0.579 54.268 54.000 -0.517 0.000 0.891 164 D CB -0.416 39.653 40.800 -1.220 0.000 0.897 164 D HN 0.445 nan 8.370 nan 0.000 0.529 165 G N 0.491 109.273 108.800 -0.029 0.000 2.176 165 G HA2 -0.237 3.723 3.960 0.001 0.000 0.252 165 G HA3 -0.237 3.723 3.960 0.001 0.000 0.252 165 G C 0.548 175.506 174.900 0.098 0.000 1.024 165 G CA 0.180 45.316 45.100 0.060 0.000 0.755 165 G HN 0.609 nan 8.290 nan 0.000 0.507 166 A N -0.229 122.636 122.820 0.076 0.000 2.462 166 A HA 0.649 4.970 4.320 0.001 0.000 0.243 166 A C 1.499 179.176 177.584 0.155 0.000 1.076 166 A CA 1.358 53.498 52.037 0.171 0.000 0.773 166 A CB 0.321 19.419 19.000 0.163 0.000 1.010 166 A HN 1.481 nan 8.150 nan 0.000 0.493 167 T N -1.418 113.288 114.554 0.254 0.000 3.054 167 T HA 0.586 4.936 4.350 0.001 0.000 0.255 167 T C 0.232 174.950 174.700 0.029 0.000 1.035 167 T CA 0.509 62.721 62.100 0.188 0.000 0.941 167 T CB -0.142 68.889 68.868 0.271 0.000 1.026 167 T HN 1.807 nan 8.240 nan 0.000 0.533 168 A N 0.941 123.705 122.820 -0.094 0.000 2.608 168 A HA 0.666 4.986 4.320 0.001 0.000 0.292 168 A C -1.744 175.778 177.584 -0.103 0.000 1.066 168 A CA -0.902 50.948 52.037 -0.311 0.000 0.676 168 A CB 0.984 19.406 19.000 -0.964 0.000 1.277 168 A HN 0.194 nan 8.150 nan 0.000 0.413 169 I N 1.310 121.852 120.570 -0.046 0.000 2.412 169 I HA 0.411 4.582 4.170 0.001 0.000 0.296 169 I C -0.473 175.686 176.117 0.071 0.000 0.987 169 I CA -0.554 60.774 61.300 0.046 0.000 1.180 169 I CB 1.283 39.294 38.000 0.019 0.000 1.340 169 I HN 0.515 nan 8.210 nan 0.000 0.455 170 I N 6.531 127.130 120.570 0.049 0.000 2.337 170 I HA 0.172 4.342 4.170 0.001 0.000 0.285 170 I C -0.237 175.808 176.117 -0.118 0.000 1.041 170 I CA -0.667 60.614 61.300 -0.032 0.000 1.199 170 I CB 1.178 39.046 38.000 -0.221 0.000 1.370 170 I HN 0.271 nan 8.210 nan 0.000 0.470 171 L N 7.266 128.452 121.223 -0.062 0.000 2.312 171 L HA 0.325 4.666 4.340 0.001 0.000 0.287 171 L C 0.243 177.037 176.870 -0.127 0.000 1.091 171 L CA 0.520 55.306 54.840 -0.089 0.000 0.846 171 L CB 0.503 42.547 42.059 -0.026 0.000 1.219 171 L HN 0.464 nan 8.230 nan 0.000 0.439 172 T N 4.974 119.379 114.554 -0.249 0.000 2.814 172 T HA 0.305 4.656 4.350 0.001 0.000 0.297 172 T C 1.257 175.926 174.700 -0.052 0.000 0.956 172 T CA 0.289 62.255 62.100 -0.225 0.000 1.123 172 T CB 1.388 69.957 68.868 -0.499 0.000 0.902 172 T HN 0.752 nan 8.240 nan 0.000 0.528 173 A N 3.301 126.147 122.820 0.042 0.000 2.169 173 A HA 0.118 4.438 4.320 0.001 0.000 0.212 173 A C 0.687 178.328 177.584 0.095 0.000 1.153 173 A CA 0.511 52.595 52.037 0.079 0.000 0.756 173 A CB 0.176 19.235 19.000 0.098 0.000 0.813 173 A HN 0.743 nan 8.150 nan 0.000 0.471 174 D N -0.493 119.963 120.400 0.092 0.000 2.498 174 D HA 0.311 4.951 4.640 0.001 0.000 0.247 174 D C -1.031 175.299 176.300 0.050 0.000 1.070 174 D CA -0.077 53.964 54.000 0.069 0.000 0.842 174 D CB 1.777 42.631 40.800 0.091 0.000 1.361 174 D HN 0.010 nan 8.370 nan 0.000 0.484 175 S N 0.324 116.032 115.700 0.014 0.000 2.523 175 S HA 0.163 4.634 4.470 0.001 0.000 0.275 175 S C 0.140 174.662 174.600 -0.130 0.000 1.281 175 S CA -0.241 57.913 58.200 -0.076 0.000 1.050 175 S CB 0.331 63.498 63.200 -0.055 0.000 0.937 175 S HN 0.276 nan 8.310 nan 0.000 0.492 176 T N 5.632 120.030 114.554 -0.261 0.000 3.766 176 T HA 0.151 4.502 4.350 0.001 0.000 0.327 176 T C 1.339 175.870 174.700 -0.282 0.000 1.595 176 T CA -0.413 61.582 62.100 -0.176 0.000 1.204 176 T CB -0.244 68.606 68.868 -0.030 0.000 1.245 176 T HN 0.542 nan 8.240 nan 0.000 0.875 177 V N 0.371 120.139 119.914 -0.243 0.000 3.141 177 V HA -0.024 4.097 4.120 0.001 0.000 0.265 177 V C 1.616 177.528 176.094 -0.304 0.000 1.126 177 V CA 0.543 62.660 62.300 -0.305 0.000 1.141 177 V CB -0.899 30.838 31.823 -0.144 0.000 0.743 177 V HN 0.879 nan 8.190 nan 0.000 0.492 178 S N -2.041 113.535 115.700 -0.206 0.000 1.291 178 S HA 0.001 4.472 4.470 0.001 0.000 0.252 178 S C 0.864 175.418 174.600 -0.078 0.000 0.669 178 S CA 0.771 58.894 58.200 -0.127 0.000 1.038 178 S CB -1.508 61.632 63.200 -0.100 0.000 1.076 178 S HN 2.004 nan 8.310 nan 0.000 0.489 179 G N 2.216 110.980 108.800 -0.060 0.000 2.719 179 G HA2 -0.049 3.912 3.960 0.001 0.000 0.686 179 G HA3 -0.049 3.912 3.960 0.001 0.000 0.686 179 G C -1.103 173.783 174.900 -0.023 0.000 1.201 179 G CA -0.268 44.820 45.100 -0.021 0.000 0.768 179 G HN 0.401 nan 8.290 nan 0.000 0.629 180 N N 1.233 119.927 118.700 -0.011 0.000 2.422 180 N HA 0.366 5.106 4.740 0.001 0.000 0.264 180 N C 0.599 176.081 175.510 -0.047 0.000 1.063 180 N CA -0.000 53.033 53.050 -0.027 0.000 0.959 180 N CB 0.967 39.439 38.487 -0.024 0.000 1.087 180 N HN 0.544 nan 8.380 nan 0.000 0.483 181 R N 1.026 121.498 120.500 -0.047 0.000 2.668 181 R HA 0.261 4.601 4.340 0.001 0.000 0.279 181 R C 0.119 176.380 176.300 -0.064 0.000 0.976 181 R CA -0.793 55.272 56.100 -0.059 0.000 0.978 181 R CB 1.131 31.412 30.300 -0.033 0.000 1.133 181 R HN 0.359 nan 8.270 nan 0.000 0.484 182 D N 1.414 121.765 120.400 -0.083 0.000 2.183 182 D HA -0.068 4.572 4.640 0.001 0.000 0.203 182 D C 1.606 177.891 176.300 -0.025 0.000 0.969 182 D CA 1.266 55.226 54.000 -0.066 0.000 0.842 182 D CB 0.168 40.922 40.800 -0.077 0.000 0.957 182 D HN 0.392 nan 8.370 nan 0.000 0.484 183 R N -0.171 120.324 120.500 -0.008 0.000 2.073 183 R HA -0.006 4.335 4.340 0.001 0.000 0.234 183 R C 0.369 176.681 176.300 0.020 0.000 1.134 183 R CA 1.163 57.274 56.100 0.018 0.000 0.952 183 R CB 0.072 30.391 30.300 0.032 0.000 0.850 183 R HN 0.166 nan 8.270 nan 0.000 0.433 194 G N 0.161 109.050 108.800 0.148 0.000 2.531 194 G HA2 0.678 4.639 3.960 0.001 0.000 0.281 194 G HA3 0.678 4.639 3.960 0.001 0.000 0.281 194 G C -0.973 173.946 174.900 0.032 0.000 1.382 194 G CA -0.810 44.314 45.100 0.039 0.000 1.045 194 G HN 0.514 nan 8.290 nan 0.000 0.533 195 M N 0.854 120.455 119.600 0.002 0.000 2.067 195 M HA 0.225 4.705 4.480 0.001 0.000 0.214 195 M C -2.102 174.231 176.300 0.056 0.000 0.891 195 M CA -1.261 54.059 55.300 0.033 0.000 0.697 195 M CB 3.006 35.606 32.600 0.000 0.000 1.616 195 M HN 0.223 nan 8.290 nan 0.000 0.354 196 P HA -0.138 nan 4.420 nan 0.000 0.216 196 P C 1.248 178.593 177.300 0.075 0.000 1.150 196 P CA 1.574 64.701 63.100 0.046 0.000 0.843 196 P CB 0.227 31.952 31.700 0.041 0.000 0.787 197 I N -1.438 119.217 120.570 0.142 0.000 2.252 197 I HA -0.173 3.998 4.170 0.001 0.000 0.245 197 I C 2.373 178.650 176.117 0.267 0.000 1.102 197 I CA 1.283 62.718 61.300 0.226 0.000 1.385 197 I CB -0.628 37.567 38.000 0.324 0.000 1.064 197 I HN -0.133 nan 8.210 nan 0.000 0.414 198 V N 0.267 120.331 119.914 0.250 0.000 2.535 198 V HA -0.212 3.909 4.120 0.001 0.000 0.246 198 V C 2.272 178.464 176.094 0.163 0.000 1.045 198 V CA 1.570 64.029 62.300 0.265 0.000 1.058 198 V CB -0.141 31.842 31.823 0.267 0.000 0.689 198 V HN 0.431 nan 8.190 nan 0.000 0.461 199 Q N -0.334 119.511 119.800 0.076 0.000 2.170 199 Q HA -0.252 4.088 4.340 0.001 0.000 0.203 199 Q C 2.303 178.277 176.000 -0.042 0.000 0.976 199 Q CA 1.883 57.694 55.803 0.013 0.000 0.858 199 Q CB -0.290 28.444 28.738 -0.007 0.000 0.907 199 Q HN 0.560 nan 8.270 nan 0.000 0.433 200 R N -0.421 120.012 120.500 -0.112 0.000 2.139 200 R HA -0.206 4.135 4.340 0.001 0.000 0.243 200 R C 0.960 176.958 176.300 -0.504 0.000 1.145 200 R CA 1.620 57.515 56.100 -0.342 0.000 0.976 200 R CB 0.049 30.048 30.300 -0.500 0.000 0.866 200 R HN 0.364 nan 8.270 nan 0.000 0.449 201 Y N -1.839 118.472 120.300 0.018 0.000 2.535 201 Y HA 0.171 4.722 4.550 0.000 0.000 0.266 201 Y C 1.596 177.501 175.900 0.008 0.000 1.088 201 Y CA -0.122 57.983 58.100 0.009 0.000 1.285 201 Y CB 0.414 38.879 38.460 0.009 0.000 1.166 201 Y HN -0.069 nan 8.280 nan 0.000 0.525 202 L N 0.084 121.387 121.223 0.133 0.000 2.418 202 L HA 0.039 4.379 4.340 0.001 0.000 0.218 202 L C 0.965 177.854 176.870 0.031 0.000 1.125 202 L CA 0.039 54.925 54.840 0.077 0.000 0.835 202 L CB -0.072 42.023 42.059 0.061 0.000 0.953 202 L HN -0.003 nan 8.230 nan 0.000 0.454 203 R N 0.795 121.300 120.500 0.009 0.000 2.537 203 R HA 0.091 4.431 4.340 0.001 0.000 0.281 203 R C 1.153 177.452 176.300 -0.002 0.000 0.988 203 R CA 1.141 57.235 56.100 -0.009 0.000 1.077 203 R CB 0.005 30.286 30.300 -0.030 0.000 0.932 203 R HN 0.298 nan 8.270 nan 0.000 0.409 204 G N 2.340 111.138 108.800 -0.004 0.000 2.212 204 G HA2 -0.330 3.631 3.960 0.001 0.000 0.266 204 G HA3 -0.330 3.631 3.960 0.001 0.000 0.266 204 G C 0.848 175.750 174.900 0.003 0.000 0.978 204 G CA 0.752 45.851 45.100 -0.002 0.000 0.632 204 G HN 0.640 nan 8.290 nan 0.000 0.537 205 T N -0.015 114.544 114.554 0.008 0.000 3.044 205 T HA 0.435 4.785 4.350 0.001 0.000 0.255 205 T C 2.128 176.830 174.700 0.004 0.000 1.073 205 T CA 2.143 64.250 62.100 0.011 0.000 1.125 205 T CB -0.191 68.690 68.868 0.022 0.000 0.908 205 T HN 1.985 nan 8.240 nan 0.000 0.480 206 A N 0.783 123.603 122.820 -0.001 0.000 3.396 206 A HA -0.216 4.105 4.320 0.001 0.000 0.267 206 A C 0.493 178.071 177.584 -0.010 0.000 1.139 206 A CA 1.436 53.468 52.037 -0.008 0.000 1.115 206 A CB -1.957 17.039 19.000 -0.007 0.000 1.133 206 A HN 0.592 nan 8.150 nan 0.000 0.920 216 G N 0.440 109.321 108.800 0.135 0.000 2.625 216 G HA2 0.096 4.056 3.960 0.001 0.000 0.214 216 G HA3 0.096 4.056 3.960 0.001 0.000 0.214 216 G C 1.559 176.489 174.900 0.049 0.000 1.132 216 G CA 0.978 46.121 45.100 0.071 0.000 0.782 216 G HN 0.454 nan 8.290 nan 0.000 0.538 217 A N 0.374 123.225 122.820 0.052 0.000 2.119 217 A HA 0.313 4.634 4.320 0.001 0.000 0.217 217 A C 1.772 179.388 177.584 0.054 0.000 1.153 217 A CA 1.096 53.162 52.037 0.047 0.000 0.692 217 A CB -0.187 18.844 19.000 0.051 0.000 0.799 217 A HN 0.559 nan 8.150 nan 0.000 0.458 218 S N -0.437 115.298 115.700 0.059 0.000 2.608 218 S HA 0.552 5.022 4.470 0.001 0.000 0.291 218 S C -0.399 174.225 174.600 0.040 0.000 1.146 218 S CA -0.915 57.319 58.200 0.056 0.000 1.043 218 S CB 1.144 64.382 63.200 0.063 0.000 1.037 218 S HN 0.300 nan 8.310 nan 0.000 0.520 219 K N 1.446 121.873 120.400 0.045 0.000 2.436 219 K HA 0.072 4.393 4.320 0.001 0.000 0.275 219 K C 1.135 177.755 176.600 0.032 0.000 0.999 219 K CA -0.310 55.998 56.287 0.036 0.000 0.980 219 K CB 0.310 32.833 32.500 0.037 0.000 0.919 219 K HN 0.592 nan 8.250 nan 0.000 0.484 220 Q N 1.383 121.197 119.800 0.023 0.000 2.297 220 Q HA -0.099 4.242 4.340 0.001 0.000 0.204 220 Q C 0.112 176.129 176.000 0.029 0.000 0.962 220 Q CA 1.202 57.016 55.803 0.017 0.000 0.879 220 Q CB 0.052 28.797 28.738 0.013 0.000 0.947 220 Q HN 0.305 nan 8.270 nan 0.000 0.462 221 K N 0.394 120.815 120.400 0.035 0.000 2.557 221 K HA 0.316 4.636 4.320 0.001 0.000 0.261 221 K C -1.122 175.501 176.600 0.040 0.000 0.932 221 K CA -0.503 55.809 56.287 0.042 0.000 0.829 221 K CB 1.265 33.786 32.500 0.035 0.000 1.358 221 K HN 0.061 nan 8.250 nan 0.000 0.430 222 I N 0.283 120.880 120.570 0.044 0.000 2.797 222 I HA 0.683 4.854 4.170 0.001 0.000 0.310 222 I C -0.105 176.029 176.117 0.030 0.000 0.990 222 I CA -0.493 60.830 61.300 0.037 0.000 1.228 222 I CB 1.800 39.824 38.000 0.039 0.000 1.406 222 I HN 0.682 nan 8.210 nan 0.000 0.534 223 S N 1.814 117.528 115.700 0.024 0.000 2.677 223 S HA 0.603 5.073 4.470 0.001 0.000 0.304 223 S C -2.168 172.442 174.600 0.018 0.000 1.108 223 S CA -1.376 56.835 58.200 0.018 0.000 0.944 223 S CB 1.665 64.874 63.200 0.015 0.000 1.127 223 S HN 0.532 nan 8.310 nan 0.000 0.511 224 P HA -0.103 nan 4.420 nan 0.000 0.216 224 P C 1.585 178.892 177.300 0.011 0.000 1.150 224 P CA 1.081 64.189 63.100 0.012 0.000 0.843 224 P CB 0.023 31.729 31.700 0.009 0.000 0.787 225 R N -0.045 120.462 120.500 0.012 0.000 2.091 225 R HA -0.166 4.174 4.340 0.001 0.000 0.238 225 R C 1.610 177.922 176.300 0.019 0.000 1.136 225 R CA 1.893 58.001 56.100 0.014 0.000 0.959 225 R CB -0.652 29.656 30.300 0.013 0.000 0.856 225 R HN 0.122 nan 8.270 nan 0.000 0.437 226 D N 0.490 120.901 120.400 0.019 0.000 2.097 226 D HA -0.171 4.470 4.640 0.001 0.000 0.195 226 D C 1.965 178.278 176.300 0.022 0.000 0.989 226 D CA 1.401 55.414 54.000 0.022 0.000 0.827 226 D CB -0.216 40.597 40.800 0.023 0.000 0.966 226 D HN 0.346 nan 8.370 nan 0.000 0.456 227 I N 1.056 121.636 120.570 0.017 0.000 2.208 227 I HA -0.238 3.932 4.170 0.001 0.000 0.245 227 I C 2.523 178.644 176.117 0.006 0.000 1.097 227 I CA 1.105 62.411 61.300 0.010 0.000 1.363 227 I CB -0.252 37.753 38.000 0.009 0.000 1.051 227 I HN 0.014 nan 8.210 nan 0.000 0.413 228 E N 1.179 121.383 120.200 0.007 0.000 2.110 228 E HA -0.248 4.102 4.350 0.001 0.000 0.193 228 E C 1.998 178.609 176.600 0.019 0.000 0.988 228 E CA 1.333 57.733 56.400 0.001 0.000 0.804 228 E CB 0.079 29.779 29.700 0.000 0.000 0.745 228 E HN 0.523 nan 8.360 nan 0.000 0.458 229 E N 0.295 120.527 120.200 0.053 0.000 2.031 229 E HA -0.194 4.157 4.350 0.001 0.000 0.193 229 E C 2.194 178.897 176.600 0.172 0.000 0.994 229 E CA 1.106 57.586 56.400 0.133 0.000 0.800 229 E CB -0.043 29.712 29.700 0.092 0.000 0.752 229 E HN 0.322 nan 8.360 nan 0.000 0.447 230 I N 1.207 121.823 120.570 0.078 0.000 2.226 230 I HA -0.221 3.949 4.170 0.001 0.000 0.245 230 I C 2.495 178.627 176.117 0.026 0.000 1.100 230 I CA 1.178 62.509 61.300 0.052 0.000 1.374 230 I CB -1.437 36.573 38.000 0.017 0.000 1.057 230 I HN 0.034 nan 8.210 nan 0.000 0.413 231 A N 0.853 123.669 122.820 -0.006 0.000 1.969 231 A HA -0.046 4.275 4.320 0.001 0.000 0.218 231 A C 2.469 180.008 177.584 -0.075 0.000 1.169 231 A CA 1.663 53.673 52.037 -0.044 0.000 0.635 231 A CB -1.196 17.772 19.000 -0.053 0.000 0.810 231 A HN 0.440 nan 8.150 nan 0.000 0.445 232 G N -1.904 106.832 108.800 -0.105 0.000 2.448 232 G HA2 -0.062 3.898 3.960 0.001 0.000 0.218 232 G HA3 -0.062 3.898 3.960 0.001 0.000 0.218 232 G C 1.194 175.852 174.900 -0.402 0.000 1.135 232 G CA 1.144 46.083 45.100 -0.268 0.000 0.784 232 G HN 0.734 nan 8.290 nan 0.000 0.543 233 H N -0.827 118.218 119.070 -0.042 0.000 2.827 233 H HA 0.147 4.703 4.556 0.000 0.000 0.269 233 H C 2.519 177.813 175.328 -0.056 0.000 1.031 233 H CA 0.536 56.556 56.048 -0.046 0.000 1.202 233 H CB 0.830 30.564 29.762 -0.046 0.000 1.511 233 H HN 0.410 nan 8.280 nan 0.000 0.517 234 S N -0.389 115.327 115.700 0.027 0.000 2.436 234 S HA 0.020 4.490 4.470 0.001 0.000 0.228 234 S C 2.067 176.649 174.600 -0.031 0.000 1.014 234 S CA 0.555 58.748 58.200 -0.012 0.000 0.950 234 S CB -0.306 62.878 63.200 -0.027 0.000 0.784 234 S HN 0.551 nan 8.310 nan 0.000 0.504 235 G N 0.974 109.752 108.800 -0.037 0.000 2.203 235 G HA2 -0.228 3.732 3.960 0.001 0.000 0.263 235 G HA3 -0.228 3.732 3.960 0.001 0.000 0.263 235 G C -0.183 174.693 174.900 -0.041 0.000 1.012 235 G CA 0.804 45.881 45.100 -0.039 0.000 0.749 235 G HN 0.599 nan 8.290 nan 0.000 0.512 236 L N -0.649 120.544 121.223 -0.051 0.000 2.465 236 L HA 0.470 4.810 4.340 0.001 0.000 0.257 236 L C -2.296 174.521 176.870 -0.088 0.000 0.988 236 L CA -2.501 52.305 54.840 -0.057 0.000 0.827 236 L CB 2.617 44.647 42.059 -0.049 0.000 1.397 236 L HN -0.172 nan 8.230 nan 0.000 0.410 237 P HA 0.098 nan 4.420 nan 0.000 0.268 237 P C -0.934 176.242 177.300 -0.206 0.000 1.204 237 P CA -0.085 62.899 63.100 -0.193 0.000 0.768 237 P CB 0.768 32.317 31.700 -0.251 0.000 0.842 238 V N 4.818 124.606 119.914 -0.210 0.000 2.384 238 V HA 0.320 4.441 4.120 0.001 0.000 0.287 238 V C 0.037 176.015 176.094 -0.193 0.000 1.020 238 V CA -0.414 61.810 62.300 -0.127 0.000 0.850 238 V CB 0.472 32.252 31.823 -0.071 0.000 0.987 238 V HN 0.340 nan 8.190 nan 0.000 0.436 239 F N 3.405 123.312 119.950 -0.071 0.000 2.394 239 F HA 0.480 5.008 4.527 0.000 0.000 0.340 239 F C 0.344 176.163 175.800 0.032 0.000 1.105 239 F CA -0.449 57.569 58.000 0.030 0.000 1.124 239 F CB 1.630 40.731 39.000 0.169 0.000 1.145 239 F HN 0.173 nan 8.300 nan 0.000 0.505 240 V N 4.265 124.312 119.914 0.220 0.000 2.350 240 V HA 0.257 4.377 4.120 0.001 0.000 0.276 240 V C -0.118 176.086 176.094 0.182 0.000 1.028 240 V CA -0.948 61.436 62.300 0.139 0.000 0.860 240 V CB 1.192 33.069 31.823 0.090 0.000 0.990 240 V HN 0.612 nan 8.190 nan 0.000 0.453 241 K N 3.360 123.802 120.400 0.069 0.000 2.206 241 K HA 0.645 4.966 4.320 0.001 0.000 0.264 241 K C 0.738 177.376 176.600 0.064 0.000 0.967 241 K CA 0.375 56.655 56.287 -0.012 0.000 0.844 241 K CB 1.299 33.529 32.500 -0.450 0.000 1.099 241 K HN 0.900 nan 8.250 nan 0.000 0.441 242 G N 3.918 112.722 108.800 0.008 0.000 2.175 242 G HA2 -0.123 3.837 3.960 0.001 0.000 0.182 242 G HA3 -0.123 3.837 3.960 0.001 0.000 0.182 242 G C -0.093 174.803 174.900 -0.008 0.000 1.003 242 G CA -0.503 44.532 45.100 -0.109 0.000 0.666 242 G HN 0.489 nan 8.290 nan 0.000 0.506 243 I N 1.191 121.799 120.570 0.063 0.000 2.556 243 I HA 0.227 4.397 4.170 0.001 0.000 0.284 243 I C 0.945 177.109 176.117 0.078 0.000 1.114 243 I CA 0.656 62.010 61.300 0.090 0.000 1.418 243 I CB 1.241 39.316 38.000 0.124 0.000 1.394 243 I HN 0.172 nan 8.210 nan 0.000 0.552 244 Q N 4.265 124.118 119.800 0.087 0.000 2.113 244 Q HA 0.147 4.488 4.340 0.001 0.000 0.225 244 Q C -0.050 176.015 176.000 0.108 0.000 0.786 244 Q CA 0.076 55.929 55.803 0.083 0.000 0.989 244 Q CB 1.297 30.072 28.738 0.062 0.000 1.174 244 Q HN 0.594 nan 8.270 nan 0.000 0.470 245 H N 1.599 120.687 119.070 0.030 0.000 2.589 245 H HA 0.218 4.775 4.556 0.001 0.000 0.351 245 H C -1.989 173.354 175.328 0.026 0.000 1.074 245 H CA -1.730 54.331 56.048 0.022 0.000 1.203 245 H CB 2.569 32.342 29.762 0.019 0.000 1.558 245 H HN -0.231 nan 8.280 nan 0.000 0.522 246 P HA -0.140 nan 4.420 nan 0.000 0.218 246 P C 1.106 178.474 177.300 0.113 0.000 1.149 246 P CA 0.982 64.064 63.100 -0.030 0.000 0.817 246 P CB 0.628 32.255 31.700 -0.122 0.000 0.785 247 E N 0.188 120.584 120.200 0.327 0.000 2.150 247 E HA -0.150 4.200 4.350 0.001 0.000 0.193 247 E C 1.611 178.304 176.600 0.155 0.000 0.985 247 E CA 1.111 57.654 56.400 0.239 0.000 0.814 247 E CB -0.693 29.162 29.700 0.257 0.000 0.752 247 E HN 0.048 nan 8.360 nan 0.000 0.466 248 D N -0.182 120.327 120.400 0.183 0.000 2.144 248 D HA -0.133 4.508 4.640 0.001 0.000 0.199 248 D C 1.726 178.079 176.300 0.088 0.000 0.984 248 D CA 1.419 55.479 54.000 0.101 0.000 0.834 248 D CB -0.404 40.456 40.800 0.100 0.000 0.955 248 D HN 0.303 nan 8.370 nan 0.000 0.465 249 A N 0.679 123.557 122.820 0.097 0.000 1.877 249 A HA -0.228 4.092 4.320 0.001 0.000 0.216 249 A C 2.003 179.619 177.584 0.054 0.000 1.186 249 A CA 2.113 54.196 52.037 0.075 0.000 0.620 249 A CB -0.737 18.307 19.000 0.073 0.000 0.822 249 A HN 0.203 nan 8.150 nan 0.000 0.443 250 D N -0.833 119.599 120.400 0.054 0.000 2.097 250 D HA -0.159 4.482 4.640 0.001 0.000 0.195 250 D C 2.037 178.355 176.300 0.029 0.000 0.989 250 D CA 1.753 55.774 54.000 0.036 0.000 0.827 250 D CB -0.208 40.614 40.800 0.038 0.000 0.966 250 D HN 0.435 nan 8.370 nan 0.000 0.456 251 M N 0.023 119.644 119.600 0.035 0.000 2.106 251 M HA -0.192 4.289 4.480 0.001 0.000 0.259 251 M C 2.334 178.645 176.300 0.019 0.000 1.068 251 M CA 1.698 57.013 55.300 0.024 0.000 1.100 251 M CB -0.310 32.305 32.600 0.025 0.000 1.351 251 M HN 0.151 nan 8.290 nan 0.000 0.404 252 A N 0.434 123.270 122.820 0.027 0.000 1.902 252 A HA -0.142 4.179 4.320 0.001 0.000 0.217 252 A C 2.032 179.618 177.584 0.004 0.000 1.181 252 A CA 1.491 53.540 52.037 0.020 0.000 0.623 252 A CB -0.874 18.148 19.000 0.036 0.000 0.818 252 A HN 0.464 nan 8.150 nan 0.000 0.443 253 I N -0.591 119.981 120.570 0.004 0.000 2.226 253 I HA -0.264 3.907 4.170 0.001 0.000 0.245 253 I C 2.367 178.475 176.117 -0.015 0.000 1.100 253 I CA 1.565 62.858 61.300 -0.012 0.000 1.374 253 I CB -0.208 37.788 38.000 -0.006 0.000 1.057 253 I HN 0.268 nan 8.210 nan 0.000 0.413 254 K N 0.507 120.904 120.400 -0.005 0.000 2.283 254 K HA -0.117 4.204 4.320 0.001 0.000 0.202 254 K C 2.362 178.955 176.600 -0.011 0.000 1.048 254 K CA 1.217 57.500 56.287 -0.007 0.000 0.948 254 K CB -0.203 32.297 32.500 -0.001 0.000 0.742 254 K HN 0.327 nan 8.250 nan 0.000 0.458 255 R N 0.642 121.136 120.500 -0.010 0.000 2.297 255 R HA 0.096 4.437 4.340 0.001 0.000 0.197 255 R C 1.366 177.653 176.300 -0.022 0.000 0.943 255 R CA 1.026 57.120 56.100 -0.011 0.000 1.038 255 R CB -0.465 29.833 30.300 -0.003 0.000 0.957 255 R HN 0.402 nan 8.270 nan 0.000 0.484 256 G N -2.438 106.344 108.800 -0.031 0.000 2.175 256 G HA2 0.231 4.191 3.960 0.001 0.000 0.182 256 G HA3 0.231 4.191 3.960 0.001 0.000 0.182 256 G C 0.481 175.343 174.900 -0.064 0.000 1.003 256 G CA 0.156 45.227 45.100 -0.047 0.000 0.666 256 G HN 1.427 nan 8.290 nan 0.000 0.506 257 A N 0.273 123.057 122.820 -0.059 0.000 2.531 257 A HA 0.628 4.949 4.320 0.001 0.000 0.236 257 A C 1.349 178.847 177.584 -0.143 0.000 1.062 257 A CA 1.317 53.300 52.037 -0.089 0.000 0.760 257 A CB 0.438 19.406 19.000 -0.054 0.000 0.995 257 A HN 0.937 nan 8.150 nan 0.000 0.501 258 S N 0.530 116.085 115.700 -0.242 0.000 2.540 258 S HA 0.443 4.914 4.470 0.001 0.000 0.218 258 S C 0.608 174.904 174.600 -0.507 0.000 0.977 258 S CA 0.475 58.485 58.200 -0.316 0.000 0.918 258 S CB 0.100 63.106 63.200 -0.323 0.000 0.806 258 S HN 1.420 nan 8.310 nan 0.000 0.496 259 G N 0.876 109.355 108.800 -0.535 0.000 2.632 259 G HA2 0.529 4.490 3.960 0.001 0.000 0.292 259 G HA3 0.529 4.490 3.960 0.001 0.000 0.292 259 G C -1.864 173.004 174.900 -0.053 0.000 1.465 259 G CA -0.554 44.210 45.100 -0.560 0.000 0.824 259 G HN 0.061 nan 8.290 nan 0.000 0.509 260 I N 0.989 121.678 120.570 0.198 0.000 2.436 260 I HA 0.410 4.581 4.170 0.001 0.000 0.289 260 I C -1.129 175.254 176.117 0.443 0.000 1.010 260 I CA -1.014 60.452 61.300 0.276 0.000 1.098 260 I CB 1.844 39.948 38.000 0.173 0.000 1.266 260 I HN 0.607 nan 8.210 nan 0.000 0.434 261 W N 8.212 129.651 121.300 0.233 0.000 2.299 261 W HA 0.443 5.104 4.660 0.001 0.000 0.319 261 W C -1.225 175.332 176.519 0.063 0.000 1.008 261 W CA -0.848 56.595 57.345 0.163 0.000 1.384 261 W CB 1.302 30.841 29.460 0.133 0.000 1.220 261 W HN 0.090 nan 8.180 nan 0.000 0.402 262 V N 5.998 126.101 119.914 0.315 0.000 2.470 262 V HA 0.338 4.458 4.120 0.001 0.000 0.276 262 V C 0.341 176.465 176.094 0.050 0.000 1.040 262 V CA 0.496 62.914 62.300 0.197 0.000 1.008 262 V CB 0.663 32.651 31.823 0.275 0.000 0.990 262 V HN 0.504 nan 8.190 nan 0.000 0.477 263 S N 3.440 119.122 115.700 -0.029 0.000 2.558 263 S HA 0.424 4.894 4.470 0.001 0.000 0.277 263 S C -0.326 174.081 174.600 -0.321 0.000 1.143 263 S CA -0.585 57.499 58.200 -0.194 0.000 0.865 263 S CB 1.452 64.570 63.200 -0.137 0.000 1.102 263 S HN 0.910 nan 8.310 nan 0.000 0.454 264 N N 1.636 120.152 118.700 -0.307 0.000 2.282 264 N HA 0.228 4.968 4.740 0.001 0.000 0.240 264 N C -0.337 175.033 175.510 -0.233 0.000 1.182 264 N CA -0.294 52.575 53.050 -0.302 0.000 0.874 264 N CB -0.401 38.030 38.487 -0.093 0.000 1.126 264 N HN 0.691 nan 8.380 nan 0.000 0.516 265 H N -0.084 118.968 119.070 -0.030 0.000 2.826 265 H HA -0.100 4.456 4.556 0.001 0.000 0.306 265 H C 1.142 176.445 175.328 -0.042 0.000 1.235 265 H CA 0.728 56.750 56.048 -0.044 0.000 1.150 265 H CB -1.860 27.879 29.762 -0.039 0.000 1.409 265 H HN 0.702 nan 8.280 nan 0.000 0.420 266 G N -0.712 108.094 108.800 0.011 0.000 2.273 266 G HA2 -0.005 3.955 3.960 0.001 0.000 0.280 266 G HA3 -0.005 3.955 3.960 0.001 0.000 0.280 266 G C 0.971 175.879 174.900 0.014 0.000 1.047 266 G CA 1.390 46.490 45.100 0.001 0.000 0.869 266 G HN 1.954 nan 8.290 nan 0.000 0.502 267 A N -2.125 120.711 122.820 0.027 0.000 2.860 267 A HA -0.266 4.054 4.320 0.001 0.000 0.267 267 A C 1.671 179.298 177.584 0.073 0.000 1.421 267 A CA 2.285 54.356 52.037 0.056 0.000 0.831 267 A CB -1.679 17.356 19.000 0.058 0.000 1.041 267 A HN 1.116 nan 8.150 nan 0.000 0.623 268 R N -1.230 119.310 120.500 0.066 0.000 2.297 268 R HA 0.080 4.421 4.340 0.001 0.000 0.197 268 R C 1.795 178.128 176.300 0.056 0.000 0.943 268 R CA 0.951 57.070 56.100 0.032 0.000 1.038 268 R CB 0.041 30.332 30.300 -0.015 0.000 0.957 268 R HN 0.723 nan 8.270 nan 0.000 0.484 269 Q N 0.125 119.992 119.800 0.111 0.000 2.729 269 Q HA 0.159 4.499 4.340 0.001 0.000 0.228 269 Q C 0.107 176.179 176.000 0.120 0.000 1.021 269 Q CA -0.375 55.496 55.803 0.112 0.000 0.561 269 Q CB -0.597 28.247 28.738 0.177 0.000 3.921 269 Q HN 0.046 nan 8.270 nan 0.000 0.430 270 L N 2.057 123.355 121.223 0.124 0.000 2.462 270 L HA 0.091 4.432 4.340 0.001 0.000 0.272 270 L C -0.646 176.321 176.870 0.161 0.000 1.166 270 L CA 0.178 55.091 54.840 0.123 0.000 0.880 270 L CB -0.132 41.980 42.059 0.089 0.000 1.142 270 L HN 0.211 nan 8.230 nan 0.000 0.473 271 Y N 4.501 124.839 120.300 0.063 0.000 2.307 271 Y HA 0.251 4.801 4.550 0.001 0.000 0.324 271 Y C 0.827 176.777 175.900 0.082 0.000 1.238 271 Y CA -0.249 57.901 58.100 0.083 0.000 1.280 271 Y CB 0.612 39.110 38.460 0.063 0.000 1.248 271 Y HN 0.866 nan 8.280 nan 0.000 0.508 272 E N 1.195 120.848 120.200 -0.911 0.000 2.416 272 E HA -0.216 4.134 4.350 0.001 0.000 0.249 272 E C -1.292 175.196 176.600 -0.188 0.000 1.124 272 E CA 0.406 56.425 56.400 -0.635 0.000 0.732 272 E CB -1.168 28.173 29.700 -0.598 0.000 1.286 272 E HN 0.691 nan 8.360 nan 0.000 0.394 273 A N 0.800 123.597 122.820 -0.039 0.000 2.322 273 A HA 0.789 5.110 4.320 0.001 0.000 0.327 273 A C -2.343 175.322 177.584 0.135 0.000 1.134 273 A CA -1.240 50.824 52.037 0.046 0.000 0.831 273 A CB 0.896 19.921 19.000 0.042 0.000 1.288 273 A HN 0.041 nan 8.150 nan 0.000 0.472 274 P HA 0.214 nan 4.420 nan 0.000 0.272 274 P C 0.411 177.736 177.300 0.042 0.000 1.230 274 P CA 0.195 63.358 63.100 0.105 0.000 0.788 274 P CB 0.291 32.027 31.700 0.061 0.000 0.949 275 G N 0.631 109.424 108.800 -0.010 0.000 2.353 275 G HA2 -0.001 3.959 3.960 0.001 0.000 0.239 275 G HA3 -0.001 3.959 3.960 0.001 0.000 0.239 275 G C 1.288 176.168 174.900 -0.034 0.000 1.295 275 G CA -0.026 45.027 45.100 -0.079 0.000 0.884 275 G HN 0.509 nan 8.290 nan 0.000 0.537 276 S N 2.047 117.746 115.700 -0.002 0.000 2.365 276 S HA -0.231 4.239 4.470 0.001 0.000 0.225 276 S C 1.993 176.754 174.600 0.268 0.000 1.039 276 S CA 1.738 60.001 58.200 0.104 0.000 1.033 276 S CB -0.388 62.829 63.200 0.028 0.000 0.887 276 S HN 0.647 nan 8.310 nan 0.000 0.447 277 F N 2.616 122.537 119.950 -0.049 0.000 2.202 277 F HA -0.090 4.437 4.527 0.001 0.000 0.301 277 F C 1.807 177.450 175.800 -0.262 0.000 1.082 277 F CA 1.727 59.482 58.000 -0.408 0.000 1.313 277 F CB -0.648 37.651 39.000 -1.168 0.000 1.024 277 F HN 0.213 nan 8.300 nan 0.000 0.495 278 D N -0.428 119.793 120.400 -0.298 0.000 2.218 278 D HA -0.154 4.487 4.640 0.001 0.000 0.204 278 D C 2.380 178.548 176.300 -0.219 0.000 0.976 278 D CA 1.860 55.696 54.000 -0.273 0.000 0.853 278 D CB -0.517 40.248 40.800 -0.058 0.000 0.939 278 D HN 0.474 nan 8.370 nan 0.000 0.481 279 T N -1.572 112.910 114.554 -0.121 0.000 3.081 279 T HA -0.018 4.332 4.350 0.001 0.000 0.255 279 T C 1.875 176.536 174.700 -0.064 0.000 1.113 279 T CA 0.003 62.066 62.100 -0.062 0.000 1.082 279 T CB -0.083 68.794 68.868 0.015 0.000 0.939 279 T HN -0.004 nan 8.240 nan 0.000 0.506 280 L N 2.555 123.711 121.223 -0.112 0.000 2.005 280 L HA 0.223 4.564 4.340 0.001 0.000 0.207 280 L C -0.904 175.909 176.870 -0.095 0.000 1.072 280 L CA 1.640 56.445 54.840 -0.059 0.000 0.744 280 L CB -1.287 40.685 42.059 -0.145 0.000 0.895 280 L HN 0.085 nan 8.230 nan 0.000 0.433 281 P HA -0.156 nan 4.420 nan 0.000 0.215 281 P C 1.583 178.835 177.300 -0.080 0.000 1.153 281 P CA 2.183 65.211 63.100 -0.120 0.000 0.853 281 P CB -0.280 31.328 31.700 -0.154 0.000 0.788 282 A N -0.756 122.007 122.820 -0.095 0.000 1.933 282 A HA -0.174 4.147 4.320 0.001 0.000 0.218 282 A C 2.249 179.797 177.584 -0.061 0.000 1.175 282 A CA 1.458 53.444 52.037 -0.085 0.000 0.628 282 A CB -1.628 17.301 19.000 -0.119 0.000 0.814 282 A HN 0.125 nan 8.150 nan 0.000 0.444 283 I N -0.307 120.239 120.570 -0.041 0.000 2.179 283 I HA -0.264 3.906 4.170 0.001 0.000 0.242 283 I C 2.975 179.103 176.117 0.017 0.000 1.088 283 I CA 1.057 62.357 61.300 0.001 0.000 1.357 283 I CB -0.343 37.683 38.000 0.043 0.000 1.051 283 I HN 0.343 nan 8.210 nan 0.000 0.409 284 A N 0.418 123.248 122.820 0.017 0.000 1.908 284 A HA -0.241 4.080 4.320 0.001 0.000 0.218 284 A C 2.201 179.793 177.584 0.013 0.000 1.181 284 A CA 1.823 53.875 52.037 0.026 0.000 0.627 284 A CB -0.608 18.406 19.000 0.022 0.000 0.818 284 A HN 0.460 nan 8.150 nan 0.000 0.445 285 E N -1.211 118.986 120.200 -0.005 0.000 2.106 285 E HA -0.182 4.168 4.350 0.001 0.000 0.192 285 E C 2.272 178.870 176.600 -0.004 0.000 0.984 285 E CA 1.183 57.578 56.400 -0.008 0.000 0.806 285 E CB -0.068 29.620 29.700 -0.021 0.000 0.750 285 E HN 0.494 nan 8.360 nan 0.000 0.458 286 R N 0.542 121.040 120.500 -0.004 0.000 2.093 286 R HA -0.051 4.290 4.340 0.001 0.000 0.224 286 R C 2.044 178.351 176.300 0.012 0.000 1.101 286 R CA 0.753 56.854 56.100 0.002 0.000 0.979 286 R CB -0.406 29.893 30.300 -0.001 0.000 0.877 286 R HN -0.016 nan 8.270 nan 0.000 0.441 287 V N 1.451 121.377 119.914 0.020 0.000 2.343 287 V HA -0.201 3.919 4.120 0.001 0.000 0.247 287 V C 0.715 176.820 176.094 0.019 0.000 1.051 287 V CA 1.597 63.912 62.300 0.025 0.000 1.036 287 V CB -0.934 30.913 31.823 0.039 0.000 0.654 287 V HN 0.699 nan 8.190 nan 0.000 0.451 288 N N 0.236 118.946 118.700 0.018 0.000 2.705 288 N HA -0.283 4.457 4.740 0.001 0.000 0.255 288 N C 0.560 176.079 175.510 0.015 0.000 1.008 288 N CA 1.243 54.301 53.050 0.014 0.000 0.742 288 N CB -1.116 37.376 38.487 0.009 0.000 0.906 288 N HN 0.786 nan 8.380 nan 0.000 0.541 289 K N -2.931 117.482 120.400 0.021 0.000 3.553 289 K HA -0.302 4.018 4.320 0.001 0.000 0.303 289 K C 1.202 177.810 176.600 0.015 0.000 1.327 289 K CA 1.453 57.753 56.287 0.022 0.000 0.983 289 K CB -1.094 31.416 32.500 0.018 0.000 1.275 289 K HN 0.452 nan 8.250 nan 0.000 0.453 290 R N 1.062 121.567 120.500 0.010 0.000 2.096 290 R HA -0.070 4.271 4.340 0.001 0.000 0.235 290 R C 1.179 177.472 176.300 -0.012 0.000 1.127 290 R CA 1.830 57.929 56.100 -0.002 0.000 0.968 290 R CB -0.046 30.252 30.300 -0.004 0.000 0.861 290 R HN 0.315 nan 8.270 nan 0.000 0.440 291 V N -3.263 116.647 119.914 -0.007 0.000 3.147 291 V HA 0.459 4.580 4.120 0.001 0.000 0.306 291 V C -2.785 173.317 176.094 0.013 0.000 1.209 291 V CA -2.856 59.426 62.300 -0.030 0.000 1.023 291 V CB 2.251 34.027 31.823 -0.078 0.000 1.059 291 V HN -0.121 nan 8.190 nan 0.000 0.435 292 P HA 0.379 nan 4.420 nan 0.000 0.267 292 P C -0.733 176.682 177.300 0.192 0.000 1.200 292 P CA 0.233 63.408 63.100 0.125 0.000 0.772 292 P CB 0.690 32.510 31.700 0.199 0.000 0.855 293 I N 1.733 122.419 120.570 0.193 0.000 2.406 293 I HA 0.246 4.416 4.170 0.001 0.000 0.290 293 I C -0.034 176.174 176.117 0.151 0.000 0.999 293 I CA -1.122 60.298 61.300 0.200 0.000 1.124 293 I CB 2.060 40.154 38.000 0.157 0.000 1.289 293 I HN -0.015 nan 8.210 nan 0.000 0.441 294 V N 6.619 126.572 119.914 0.065 0.000 2.472 294 V HA 0.345 4.465 4.120 0.001 0.000 0.290 294 V C -0.571 175.381 176.094 -0.235 0.000 1.037 294 V CA -0.552 61.566 62.300 -0.305 0.000 0.908 294 V CB 1.668 32.860 31.823 -1.052 0.000 0.985 294 V HN 0.448 nan 8.190 nan 0.000 0.454 295 F N 5.418 125.221 119.950 -0.244 0.000 2.495 295 F HA 0.757 5.285 4.527 0.001 0.000 0.327 295 F C -0.361 175.410 175.800 -0.048 0.000 1.103 295 F CA -0.507 57.455 58.000 -0.063 0.000 0.949 295 F CB 1.562 40.612 39.000 0.084 0.000 1.142 295 F HN 0.712 nan 8.300 nan 0.000 0.457 296 D N 1.259 121.050 120.400 -1.016 0.000 2.664 296 D HA 0.633 5.273 4.640 0.001 0.000 0.292 296 D C -1.520 174.291 176.300 -0.815 0.000 1.214 296 D CA -0.944 52.653 54.000 -0.671 0.000 0.932 296 D CB 1.642 42.395 40.800 -0.079 0.000 1.420 296 D HN 0.523 nan 8.370 nan 0.000 0.471 297 S N -1.272 114.277 115.700 -0.252 0.000 3.740 297 S HA 0.447 4.917 4.470 0.001 0.000 0.803 297 S C 0.496 175.150 174.600 0.090 0.000 0.431 297 S CA 0.337 58.481 58.200 -0.093 0.000 1.396 297 S CB -1.465 61.651 63.200 -0.141 0.000 0.780 297 S HN 1.921 nan 8.310 nan 0.000 1.076 298 G N -0.095 108.811 108.800 0.176 0.000 2.168 298 G HA2 -0.159 3.801 3.960 0.001 0.000 0.197 298 G HA3 -0.159 3.801 3.960 0.001 0.000 0.197 298 G C 0.007 175.207 174.900 0.500 0.000 0.997 298 G CA -0.270 45.027 45.100 0.329 0.000 0.658 298 G HN 1.472 nan 8.290 nan 0.000 0.513 299 V N 1.843 121.984 119.914 0.379 0.000 2.446 299 V HA 0.386 4.507 4.120 0.001 0.000 0.276 299 V C 1.368 177.611 176.094 0.248 0.000 1.030 299 V CA 0.307 62.757 62.300 0.250 0.000 1.033 299 V CB 1.117 32.997 31.823 0.095 0.000 0.993 299 V HN 0.368 nan 8.190 nan 0.000 0.477 300 R N 3.779 124.507 120.500 0.380 0.000 2.513 300 R HA 0.354 4.694 4.340 0.001 0.000 0.245 300 R C 0.445 176.691 176.300 -0.090 0.000 0.908 300 R CA 0.010 56.183 56.100 0.122 0.000 1.023 300 R CB 0.910 31.056 30.300 -0.257 0.000 1.338 300 R HN 0.558 nan 8.270 nan 0.000 0.575 301 R N -1.392 118.920 120.500 -0.313 0.000 2.808 301 R HA 0.390 4.730 4.340 0.001 0.000 0.272 301 R C 0.897 176.968 176.300 -0.382 0.000 0.995 301 R CA -0.251 55.526 56.100 -0.537 0.000 0.917 301 R CB 1.236 31.044 30.300 -0.819 0.000 1.217 301 R HN -0.009 nan 8.270 nan 0.000 0.471 302 G N 0.787 109.363 108.800 -0.372 0.000 2.469 302 G HA2 -0.301 3.659 3.960 0.001 0.000 0.220 302 G HA3 -0.301 3.659 3.960 0.001 0.000 0.220 302 G C 0.780 175.553 174.900 -0.211 0.000 1.136 302 G CA 0.999 45.975 45.100 -0.206 0.000 0.759 302 G HN 0.590 nan 8.290 nan 0.000 0.562 303 E N -0.098 119.914 120.200 -0.314 0.000 2.160 303 E HA -0.078 4.273 4.350 0.001 0.000 0.195 303 E C 2.078 178.518 176.600 -0.268 0.000 0.991 303 E CA 1.075 57.330 56.400 -0.242 0.000 0.810 303 E CB -0.301 29.265 29.700 -0.223 0.000 0.742 303 E HN 0.768 nan 8.360 nan 0.000 0.466 304 H N -0.944 117.795 119.070 -0.553 0.000 2.363 304 H HA -0.040 4.517 4.556 0.001 0.000 0.301 304 H C 2.044 176.997 175.328 -0.625 0.000 1.074 304 H CA 0.880 56.235 56.048 -1.154 0.000 1.354 304 H CB 0.173 28.887 29.762 -1.748 0.000 1.397 304 H HN -0.013 nan 8.280 nan 0.000 0.516 305 V N 1.329 121.136 119.914 -0.178 0.000 2.255 305 V HA -0.315 3.806 4.120 0.001 0.000 0.247 305 V C 2.740 178.836 176.094 0.003 0.000 1.051 305 V CA 1.763 64.051 62.300 -0.020 0.000 1.018 305 V CB -0.966 30.898 31.823 0.069 0.000 0.641 305 V HN 0.546 nan 8.190 nan 0.000 0.445 306 A N -0.123 122.686 122.820 -0.019 0.000 1.883 306 A HA -0.274 4.047 4.320 0.001 0.000 0.217 306 A C 2.296 179.910 177.584 0.050 0.000 1.186 306 A CA 2.243 54.290 52.037 0.018 0.000 0.624 306 A CB -0.508 18.495 19.000 0.005 0.000 0.822 306 A HN 0.571 nan 8.150 nan 0.000 0.444 307 K N -0.355 120.061 120.400 0.027 0.000 2.097 307 K HA -0.054 4.266 4.320 0.001 0.000 0.206 307 K C 2.306 179.036 176.600 0.217 0.000 1.049 307 K CA 1.101 57.460 56.287 0.119 0.000 0.933 307 K CB -0.338 32.188 32.500 0.043 0.000 0.717 307 K HN 0.455 nan 8.250 nan 0.000 0.442 308 A N 1.149 124.053 122.820 0.141 0.000 1.877 308 A HA -0.157 4.163 4.320 0.001 0.000 0.216 308 A C 2.034 179.689 177.584 0.119 0.000 1.186 308 A CA 1.313 53.422 52.037 0.119 0.000 0.620 308 A CB -0.472 18.571 19.000 0.071 0.000 0.822 308 A HN 0.084 nan 8.150 nan 0.000 0.443 309 L N -0.332 120.953 121.223 0.104 0.000 2.017 309 L HA -0.092 4.248 4.340 0.001 0.000 0.208 309 L C 2.976 179.902 176.870 0.094 0.000 1.073 309 L CA 1.891 56.785 54.840 0.091 0.000 0.745 309 L CB -1.110 40.993 42.059 0.074 0.000 0.894 309 L HN 0.395 nan 8.230 nan 0.000 0.432 310 A N -1.828 121.059 122.820 0.111 0.000 2.076 310 A HA -0.154 4.166 4.320 0.001 0.000 0.220 310 A C 2.293 179.946 177.584 0.115 0.000 1.160 310 A CA 1.916 54.023 52.037 0.116 0.000 0.653 310 A CB -0.496 18.589 19.000 0.141 0.000 0.801 310 A HN 0.432 nan 8.150 nan 0.000 0.455 311 S N -2.279 113.501 115.700 0.133 0.000 2.556 311 S HA 0.414 4.884 4.470 0.001 0.000 0.216 311 S C 1.221 175.849 174.600 0.047 0.000 0.970 311 S CA 0.666 58.919 58.200 0.088 0.000 0.912 311 S CB 0.512 63.783 63.200 0.117 0.000 0.790 311 S HN 1.470 nan 8.310 nan 0.000 0.504 312 G N 1.007 109.846 108.800 0.065 0.000 2.229 312 G HA2 -0.064 3.897 3.960 0.001 0.000 0.189 312 G HA3 -0.064 3.897 3.960 0.001 0.000 0.189 312 G C 0.132 175.081 174.900 0.081 0.000 1.000 312 G CA -0.313 44.823 45.100 0.061 0.000 0.663 312 G HN 0.720 nan 8.290 nan 0.000 0.493 313 A N 0.412 123.290 122.820 0.097 0.000 2.371 313 A HA 0.604 4.924 4.320 0.001 0.000 0.257 313 A C 1.047 178.691 177.584 0.099 0.000 1.089 313 A CA 0.645 52.756 52.037 0.123 0.000 0.794 313 A CB 0.415 19.518 19.000 0.172 0.000 1.029 313 A HN 0.146 nan 8.150 nan 0.000 0.488 314 D N -0.255 120.204 120.400 0.098 0.000 2.183 314 D HA 0.085 4.725 4.640 0.001 0.000 0.205 314 D C 0.792 177.130 176.300 0.062 0.000 0.962 314 D CA 2.039 56.089 54.000 0.084 0.000 0.849 314 D CB 0.219 41.083 40.800 0.106 0.000 0.978 314 D HN 0.536 nan 8.370 nan 0.000 0.488 315 V N -1.823 118.118 119.914 0.045 0.000 3.206 315 V HA 0.647 4.767 4.120 0.001 0.000 0.305 315 V C -0.422 175.674 176.094 0.003 0.000 1.257 315 V CA -1.112 61.193 62.300 0.007 0.000 1.057 315 V CB 2.097 33.888 31.823 -0.054 0.000 1.075 315 V HN -0.101 nan 8.190 nan 0.000 0.443 316 V N -1.187 118.739 119.914 0.020 0.000 2.919 316 V HA 1.060 5.180 4.120 0.001 0.000 0.316 316 V C 0.222 176.249 176.094 -0.110 0.000 1.077 316 V CA -0.235 62.080 62.300 0.025 0.000 0.977 316 V CB 1.351 33.270 31.823 0.161 0.000 1.039 316 V HN 2.143 nan 8.190 nan 0.000 0.441 317 A N 3.343 126.061 122.820 -0.169 0.000 2.324 317 A HA 0.886 5.207 4.320 0.001 0.000 0.330 317 A C -0.625 176.889 177.584 -0.116 0.000 1.165 317 A CA -0.809 51.148 52.037 -0.133 0.000 0.813 317 A CB 0.918 19.905 19.000 -0.021 0.000 1.197 317 A HN 0.975 nan 8.150 nan 0.000 0.484 318 L N 1.864 122.986 121.223 -0.169 0.000 2.334 318 L HA 0.732 5.072 4.340 0.001 0.000 0.273 318 L C 0.985 177.762 176.870 -0.154 0.000 1.013 318 L CA -0.294 54.388 54.840 -0.264 0.000 0.816 318 L CB 2.079 43.834 42.059 -0.508 0.000 1.278 318 L HN 0.913 nan 8.230 nan 0.000 0.431 319 G N 0.515 109.222 108.800 -0.154 0.000 2.825 319 G HA2 0.173 4.133 3.960 0.001 0.000 0.191 319 G HA3 0.173 4.133 3.960 0.001 0.000 0.191 319 G C 0.924 175.682 174.900 -0.236 0.000 1.708 319 G CA -0.275 44.737 45.100 -0.146 0.000 0.813 319 G HN 0.506 nan 8.290 nan 0.000 0.799 320 R N 1.255 121.588 120.500 -0.278 0.000 2.096 320 R HA -0.095 4.246 4.340 0.001 0.000 0.240 320 R C -0.272 175.667 176.300 -0.602 0.000 1.139 320 R CA 2.248 58.018 56.100 -0.550 0.000 0.952 320 R CB -1.033 28.994 30.300 -0.456 0.000 0.854 320 R HN 0.292 nan 8.270 nan 0.000 0.436 321 P HA -0.120 nan 4.420 nan 0.000 0.216 321 P C 1.466 178.744 177.300 -0.036 0.000 1.150 321 P CA 1.190 64.292 63.100 0.003 0.000 0.837 321 P CB -0.075 31.691 31.700 0.111 0.000 0.786 322 V N 0.058 119.906 119.914 -0.111 0.000 2.358 322 V HA -0.190 3.930 4.120 0.001 0.000 0.246 322 V C 2.626 178.646 176.094 -0.124 0.000 1.047 322 V CA 1.396 63.636 62.300 -0.100 0.000 1.035 322 V CB -1.223 30.525 31.823 -0.126 0.000 0.658 322 V HN 0.048 nan 8.190 nan 0.000 0.452 323 L N -0.945 120.126 121.223 -0.254 0.000 2.083 323 L HA -0.119 4.221 4.340 0.001 0.000 0.209 323 L C 2.464 179.282 176.870 -0.088 0.000 1.083 323 L CA 2.142 56.826 54.840 -0.260 0.000 0.752 323 L CB -1.160 40.655 42.059 -0.407 0.000 0.899 323 L HN 0.290 nan 8.230 nan 0.000 0.433 324 F N 0.149 120.101 119.950 0.004 0.000 2.134 324 F HA -0.067 4.460 4.527 0.001 0.000 0.299 324 F C 2.588 178.402 175.800 0.024 0.000 1.097 324 F CA 0.873 58.900 58.000 0.045 0.000 1.264 324 F CB -1.650 37.377 39.000 0.045 0.000 1.001 324 F HN 0.081 nan 8.300 nan 0.000 0.479 325 G N 0.154 109.050 108.800 0.161 0.000 2.446 325 G HA2 -0.263 3.698 3.960 0.001 0.000 0.217 325 G HA3 -0.263 3.698 3.960 0.001 0.000 0.217 325 G C 1.772 176.692 174.900 0.034 0.000 1.168 325 G CA 0.971 46.113 45.100 0.070 0.000 0.771 325 G HN 0.325 nan 8.290 nan 0.000 0.551 326 L N 1.341 122.574 121.223 0.017 0.000 2.012 326 L HA 0.018 4.359 4.340 0.001 0.000 0.210 326 L C 3.169 180.053 176.870 0.022 0.000 1.073 326 L CA 2.305 57.124 54.840 -0.036 0.000 0.748 326 L CB -0.655 41.396 42.059 -0.013 0.000 0.891 326 L HN 0.257 nan 8.230 nan 0.000 0.431 327 A N -0.740 122.178 122.820 0.164 0.000 1.908 327 A HA -0.203 4.117 4.320 0.001 0.000 0.218 327 A C 2.223 179.944 177.584 0.228 0.000 1.181 327 A CA 2.204 54.400 52.037 0.265 0.000 0.627 327 A CB -0.928 18.253 19.000 0.301 0.000 0.818 327 A HN 0.512 nan 8.150 nan 0.000 0.445 328 L N -2.004 119.304 121.223 0.141 0.000 2.313 328 L HA 0.117 4.458 4.340 0.001 0.000 0.214 328 L C 1.793 178.690 176.870 0.046 0.000 1.119 328 L CA 0.841 55.733 54.840 0.086 0.000 0.809 328 L CB -0.003 42.090 42.059 0.056 0.000 0.933 328 L HN 0.520 nan 8.230 nan 0.000 0.449 329 G N -1.461 107.334 108.800 -0.008 0.000 5.070 329 G HA2 0.410 4.371 3.960 0.001 0.000 0.249 329 G HA3 0.410 4.371 3.960 0.001 0.000 0.249 329 G C 0.614 175.361 174.900 -0.254 0.000 0.931 329 G CA 0.148 45.187 45.100 -0.102 0.000 0.753 329 G HN 0.358 nan 8.290 nan 0.000 0.320 330 G N 0.915 109.431 108.800 -0.474 0.000 2.581 330 G HA2 -0.363 3.597 3.960 0.001 0.000 0.291 330 G HA3 -0.363 3.597 3.960 0.001 0.000 0.291 330 G C 1.382 176.096 174.900 -0.309 0.000 1.277 330 G CA 0.875 45.472 45.100 -0.837 0.000 0.959 330 G HN 1.061 nan 8.290 nan 0.000 0.554 331 W N 0.511 121.669 121.300 -0.237 0.000 2.350 331 W HA -0.089 4.572 4.660 0.001 0.000 0.289 331 W C 2.052 178.523 176.519 -0.080 0.000 1.215 331 W CA 1.707 58.988 57.345 -0.106 0.000 1.236 331 W CB -0.764 28.660 29.460 -0.059 0.000 1.130 331 W HN 0.683 nan 8.180 nan 0.000 0.541 332 Q N 0.698 119.866 119.800 -1.053 0.000 2.123 332 Q HA -0.030 4.311 4.340 0.001 0.000 0.199 332 Q C 2.782 178.511 176.000 -0.453 0.000 0.966 332 Q CA 1.718 56.767 55.803 -1.256 0.000 0.845 332 Q CB -0.621 26.930 28.738 -1.978 0.000 0.907 332 Q HN 0.449 nan 8.270 nan 0.000 0.439 333 G N 0.830 109.443 108.800 -0.310 0.000 2.404 333 G HA2 -0.218 3.742 3.960 0.001 0.000 0.215 333 G HA3 -0.218 3.742 3.960 0.001 0.000 0.215 333 G C 1.505 176.400 174.900 -0.008 0.000 1.174 333 G CA 0.805 45.841 45.100 -0.106 0.000 0.780 333 G HN 0.405 nan 8.290 nan 0.000 0.537 334 A N 0.015 122.835 122.820 0.000 0.000 1.902 334 A HA -0.067 4.253 4.320 0.001 0.000 0.217 334 A C 2.205 179.856 177.584 0.112 0.000 1.181 334 A CA 1.735 53.806 52.037 0.055 0.000 0.623 334 A CB -0.759 18.286 19.000 0.075 0.000 0.818 334 A HN 0.493 nan 8.150 nan 0.000 0.443 335 Y N 1.381 121.738 120.300 0.096 0.000 2.165 335 Y HA -0.235 4.315 4.550 0.001 0.000 0.286 335 Y C 2.712 178.723 175.900 0.185 0.000 1.155 335 Y CA 1.964 60.185 58.100 0.202 0.000 1.164 335 Y CB -0.280 38.369 38.460 0.315 0.000 0.978 335 Y HN 0.319 nan 8.280 nan 0.000 0.513 336 S N -0.610 115.276 115.700 0.311 0.000 2.383 336 S HA -0.209 4.261 4.470 0.001 0.000 0.229 336 S C 2.049 176.700 174.600 0.086 0.000 1.030 336 S CA 1.411 59.748 58.200 0.229 0.000 1.002 336 S CB -0.689 62.631 63.200 0.199 0.000 0.829 336 S HN 0.349 nan 8.310 nan 0.000 0.467 337 V N 2.080 122.019 119.914 0.042 0.000 2.358 337 V HA -0.129 3.992 4.120 0.001 0.000 0.246 337 V C 2.146 178.270 176.094 0.051 0.000 1.047 337 V CA 1.458 63.783 62.300 0.042 0.000 1.035 337 V CB -0.730 31.117 31.823 0.039 0.000 0.658 337 V HN 0.431 nan 8.190 nan 0.000 0.452 338 L N -0.034 121.097 121.223 -0.153 0.000 2.046 338 L HA -0.189 4.151 4.340 0.001 0.000 0.208 338 L C 2.378 179.069 176.870 -0.299 0.000 1.077 338 L CA 1.923 56.485 54.840 -0.463 0.000 0.747 338 L CB -0.739 40.755 42.059 -0.942 0.000 0.896 338 L HN 0.371 nan 8.230 nan 0.000 0.432 339 D N -0.501 119.798 120.400 -0.168 0.000 2.123 339 D HA -0.277 4.363 4.640 0.001 0.000 0.196 339 D C 2.055 178.419 176.300 0.107 0.000 0.992 339 D CA 1.222 55.267 54.000 0.075 0.000 0.833 339 D CB -0.090 40.751 40.800 0.069 0.000 0.954 339 D HN 0.327 nan 8.370 nan 0.000 0.455 340 Y N -0.085 120.180 120.300 -0.059 0.000 2.097 340 Y HA -0.227 4.323 4.550 0.001 0.000 0.282 340 Y C 1.932 177.724 175.900 -0.180 0.000 1.152 340 Y CA 1.760 59.772 58.100 -0.147 0.000 1.136 340 Y CB -0.804 37.497 38.460 -0.265 0.000 0.975 340 Y HN -0.005 nan 8.280 nan 0.000 0.498 341 F N 0.501 120.250 119.950 -0.335 0.000 2.134 341 F HA -0.258 4.270 4.527 0.001 0.000 0.299 341 F C 2.839 178.556 175.800 -0.139 0.000 1.097 341 F CA 1.978 59.695 58.000 -0.471 0.000 1.264 341 F CB -0.603 37.898 39.000 -0.831 0.000 1.001 341 F HN 0.146 nan 8.300 nan 0.000 0.479 342 Q N 1.087 121.090 119.800 0.339 0.000 2.084 342 Q HA -0.210 4.130 4.340 0.001 0.000 0.202 342 Q C 2.042 178.120 176.000 0.129 0.000 0.978 342 Q CA 1.687 57.724 55.803 0.390 0.000 0.844 342 Q CB -0.149 28.915 28.738 0.543 0.000 0.898 342 Q HN 0.395 nan 8.270 nan 0.000 0.426 343 K N 0.166 120.581 120.400 0.025 0.000 2.057 343 K HA -0.138 4.182 4.320 0.001 0.000 0.206 343 K C 1.831 178.352 176.600 -0.132 0.000 1.050 343 K CA 1.333 57.594 56.287 -0.042 0.000 0.935 343 K CB -0.088 32.392 32.500 -0.034 0.000 0.715 343 K HN 0.134 nan 8.250 nan 0.000 0.439 344 D N 0.755 120.972 120.400 -0.306 0.000 2.144 344 D HA -0.140 4.500 4.640 0.001 0.000 0.200 344 D C 1.719 177.899 176.300 -0.199 0.000 0.978 344 D CA 0.547 54.328 54.000 -0.365 0.000 0.833 344 D CB 0.075 40.422 40.800 -0.756 0.000 0.961 344 D HN -0.031 nan 8.370 nan 0.000 0.470 345 L N 0.196 121.349 121.223 -0.116 0.000 2.046 345 L HA -0.098 4.243 4.340 0.001 0.000 0.208 345 L C 2.175 179.033 176.870 -0.020 0.000 1.077 345 L CA 1.771 56.596 54.840 -0.025 0.000 0.747 345 L CB -1.025 41.086 42.059 0.086 0.000 0.896 345 L HN -0.005 nan 8.230 nan 0.000 0.432 346 T N -0.706 113.839 114.554 -0.015 0.000 2.720 346 T HA -0.252 4.098 4.350 0.001 0.000 0.268 346 T C 2.008 176.693 174.700 -0.025 0.000 1.037 346 T CA 1.755 63.848 62.100 -0.012 0.000 1.144 346 T CB -0.251 68.614 68.868 -0.006 0.000 0.864 346 T HN 0.268 nan 8.240 nan 0.000 0.444 347 R N 0.746 121.219 120.500 -0.046 0.000 2.075 347 R HA -0.022 4.318 4.340 0.001 0.000 0.232 347 R C 2.216 178.491 176.300 -0.041 0.000 1.126 347 R CA 1.083 57.155 56.100 -0.046 0.000 0.963 347 R CB -0.825 29.436 30.300 -0.065 0.000 0.858 347 R HN 0.235 nan 8.270 nan 0.000 0.435 348 V N 0.780 120.663 119.914 -0.052 0.000 2.407 348 V HA -0.273 3.848 4.120 0.001 0.000 0.248 348 V C 2.272 178.358 176.094 -0.014 0.000 1.055 348 V CA 2.116 64.392 62.300 -0.040 0.000 1.049 348 V CB -0.426 31.364 31.823 -0.055 0.000 0.662 348 V HN 0.381 nan 8.190 nan 0.000 0.455 349 M N -0.787 118.808 119.600 -0.010 0.000 2.117 349 M HA -0.264 4.216 4.480 0.001 0.000 0.262 349 M C 2.359 178.661 176.300 0.003 0.000 1.065 349 M CA 1.955 57.257 55.300 0.003 0.000 1.114 349 M CB -0.558 32.045 32.600 0.004 0.000 1.361 349 M HN 0.336 nan 8.290 nan 0.000 0.408 350 Q N 0.381 120.178 119.800 -0.004 0.000 2.061 350 Q HA -0.151 4.189 4.340 0.001 0.000 0.204 350 Q C 2.059 178.060 176.000 0.001 0.000 0.984 350 Q CA 1.351 57.152 55.803 -0.003 0.000 0.846 350 Q CB -0.274 28.459 28.738 -0.008 0.000 0.902 350 Q HN 0.522 nan 8.270 nan 0.000 0.421 351 L N 0.154 121.377 121.223 -0.001 0.000 2.217 351 L HA -0.088 4.253 4.340 0.001 0.000 0.211 351 L C 2.245 179.128 176.870 0.022 0.000 1.107 351 L CA 1.263 56.106 54.840 0.005 0.000 0.783 351 L CB -0.256 41.801 42.059 -0.004 0.000 0.919 351 L HN 0.364 nan 8.230 nan 0.000 0.442 352 T N -3.986 110.583 114.554 0.025 0.000 3.107 352 T HA 0.213 4.563 4.350 0.001 0.000 0.249 352 T C 1.360 176.083 174.700 0.038 0.000 1.096 352 T CA 0.312 62.439 62.100 0.045 0.000 1.012 352 T CB 0.310 69.209 68.868 0.052 0.000 0.977 352 T HN 0.385 nan 8.240 nan 0.000 0.527 353 G N 1.090 109.905 108.800 0.025 0.000 2.221 353 G HA2 -0.232 3.729 3.960 0.001 0.000 0.265 353 G HA3 -0.232 3.729 3.960 0.001 0.000 0.265 353 G C -0.021 174.890 174.900 0.017 0.000 1.041 353 G CA 0.117 45.228 45.100 0.018 0.000 0.807 353 G HN 0.679 nan 8.290 nan 0.000 0.502 354 S N -0.233 115.477 115.700 0.018 0.000 2.442 354 S HA 0.474 4.944 4.470 0.001 0.000 0.297 354 S C 0.916 175.522 174.600 0.010 0.000 1.131 354 S CA -0.452 57.758 58.200 0.017 0.000 1.092 354 S CB 1.849 65.062 63.200 0.022 0.000 0.998 354 S HN 0.376 nan 8.310 nan 0.000 0.478 355 Q N 2.420 122.224 119.800 0.008 0.000 2.376 355 Q HA 0.049 4.389 4.340 0.001 0.000 0.206 355 Q C -0.118 175.883 176.000 0.001 0.000 0.921 355 Q CA 0.936 56.741 55.803 0.003 0.000 0.911 355 Q CB 0.187 28.926 28.738 0.002 0.000 1.032 355 Q HN 0.882 nan 8.270 nan 0.000 0.510 356 N N -3.707 114.996 118.700 0.004 0.000 3.243 356 N HA 0.140 4.880 4.740 0.001 0.000 0.280 356 N C 0.168 175.683 175.510 0.007 0.000 1.545 356 N CA -0.412 52.639 53.050 0.001 0.000 0.854 356 N CB 0.555 39.041 38.487 -0.001 0.000 1.612 356 N HN -0.279 nan 8.380 nan 0.000 0.577 357 V N 0.076 119.993 119.914 0.004 0.000 2.548 357 V HA -0.095 4.026 4.120 0.001 0.000 0.249 357 V C 1.775 177.881 176.094 0.020 0.000 1.055 357 V CA 1.515 63.821 62.300 0.011 0.000 1.065 357 V CB -0.776 31.049 31.823 0.002 0.000 0.681 357 V HN 0.618 nan 8.190 nan 0.000 0.462 358 E N 0.143 120.353 120.200 0.017 0.000 2.051 358 E HA -0.215 4.135 4.350 0.001 0.000 0.192 358 E C 1.952 178.567 176.600 0.025 0.000 0.991 358 E CA 1.384 57.797 56.400 0.022 0.000 0.799 358 E CB -0.496 29.215 29.700 0.017 0.000 0.748 358 E HN 0.578 nan 8.360 nan 0.000 0.449 359 D N 0.988 121.401 120.400 0.022 0.000 2.149 359 D HA -0.170 4.470 4.640 0.001 0.000 0.194 359 D C 2.185 178.506 176.300 0.035 0.000 1.001 359 D CA 0.752 54.768 54.000 0.026 0.000 0.849 359 D CB -0.420 40.393 40.800 0.021 0.000 0.939 359 D HN 0.174 nan 8.370 nan 0.000 0.449 360 L N 0.310 121.555 121.223 0.036 0.000 2.127 360 L HA -0.165 4.175 4.340 0.001 0.000 0.211 360 L C 2.236 179.140 176.870 0.057 0.000 1.089 360 L CA 1.146 56.014 54.840 0.047 0.000 0.757 360 L CB -0.291 41.794 42.059 0.044 0.000 0.899 360 L HN 0.006 nan 8.230 nan 0.000 0.434 361 K N -0.166 120.265 120.400 0.050 0.000 2.283 361 K HA -0.051 4.269 4.320 0.001 0.000 0.202 361 K C 1.819 178.452 176.600 0.055 0.000 1.048 361 K CA 0.971 57.291 56.287 0.055 0.000 0.948 361 K CB -0.198 32.331 32.500 0.047 0.000 0.742 361 K HN 0.363 nan 8.250 nan 0.000 0.458 362 G N 0.760 109.590 108.800 0.050 0.000 3.042 362 G HA2 0.091 4.051 3.960 0.001 0.000 0.212 362 G HA3 0.091 4.051 3.960 0.001 0.000 0.212 362 G C 0.340 175.276 174.900 0.059 0.000 1.166 362 G CA -0.326 44.803 45.100 0.047 0.000 0.767 362 G HN 0.016 nan 8.290 nan 0.000 0.546 363 L N 1.004 122.273 121.223 0.076 0.000 2.456 363 L HA 0.181 4.522 4.340 0.001 0.000 0.272 363 L C -0.047 176.898 176.870 0.125 0.000 1.189 363 L CA -0.524 54.376 54.840 0.101 0.000 0.846 363 L CB 0.728 42.858 42.059 0.118 0.000 1.111 363 L HN -0.017 nan 8.230 nan 0.000 0.475 364 D N 3.158 123.647 120.400 0.147 0.000 2.264 364 D HA 0.424 5.065 4.640 0.001 0.000 0.250 364 D C -0.629 175.878 176.300 0.346 0.000 1.113 364 D CA -0.101 54.012 54.000 0.189 0.000 0.871 364 D CB 0.911 41.777 40.800 0.111 0.000 1.167 364 D HN 0.219 nan 8.370 nan 0.000 0.447 365 L N 3.115 124.528 121.223 0.315 0.000 2.334 365 L HA 0.432 4.773 4.340 0.001 0.000 0.272 365 L C 0.006 177.088 176.870 0.353 0.000 1.020 365 L CA -1.329 53.702 54.840 0.319 0.000 0.812 365 L CB 1.506 43.715 42.059 0.250 0.000 1.264 365 L HN 0.353 nan 8.230 nan 0.000 0.439 366 F N 1.430 121.373 119.950 -0.012 0.000 2.420 366 F HA 0.185 4.713 4.527 0.001 0.000 0.352 366 F C 0.303 176.131 175.800 0.047 0.000 1.108 366 F CA -0.471 57.490 58.000 -0.064 0.000 1.162 366 F CB 0.830 39.540 39.000 -0.483 0.000 1.118 366 F HN 0.443 nan 8.300 nan 0.000 0.510 367 D N 4.824 125.034 120.400 -0.317 0.000 2.325 367 D HA 0.060 4.700 4.640 0.001 0.000 0.251 367 D C -0.801 175.335 176.300 -0.274 0.000 1.196 367 D CA -0.106 53.773 54.000 -0.202 0.000 0.866 367 D CB 0.358 41.041 40.800 -0.195 0.000 1.101 367 D HN 0.498 nan 8.370 nan 0.000 0.476 368 N N 4.918 123.690 118.700 0.120 0.000 2.589 368 N HA 0.235 4.976 4.740 0.001 0.000 0.232 368 N C -1.955 173.576 175.510 0.035 0.000 1.015 368 N CA -2.067 51.145 53.050 0.271 0.000 0.931 368 N CB 1.423 40.235 38.487 0.542 0.000 1.150 368 N HN 0.239 nan 8.380 nan 0.000 0.512 369 P HA -0.038 nan 4.420 nan 0.000 0.236 369 P C 0.390 177.481 177.300 -0.348 0.000 1.177 369 P CA 0.783 63.679 63.100 -0.340 0.000 0.773 369 P CB 0.077 31.480 31.700 -0.496 0.000 0.878 370 Y N 0.386 120.667 120.300 -0.031 0.000 2.475 370 Y HA 0.195 4.745 4.550 0.001 0.000 0.289 370 Y C 1.978 177.915 175.900 0.060 0.000 1.121 370 Y CA 0.770 58.852 58.100 -0.030 0.000 1.257 370 Y CB -0.602 37.766 38.460 -0.154 0.000 1.026 370 Y HN 0.080 nan 8.280 nan 0.000 0.555 371 G N 0.079 109.030 108.800 0.251 0.000 2.593 371 G HA2 -0.410 3.551 3.960 0.001 0.000 0.237 371 G HA3 -0.410 3.551 3.960 0.001 0.000 0.237 371 G C 0.333 175.485 174.900 0.420 0.000 1.312 371 G CA 0.290 45.578 45.100 0.313 0.000 0.896 371 G HN 0.253 nan 8.290 nan 0.000 0.574 372 Y N 1.291 121.765 120.300 0.289 0.000 2.181 372 Y HA -0.007 4.543 4.550 0.001 0.000 0.288 372 Y C 2.964 178.988 175.900 0.205 0.000 1.146 372 Y CA 2.709 60.943 58.100 0.224 0.000 1.164 372 Y CB 0.084 38.633 38.460 0.149 0.000 0.982 372 Y HN 0.481 nan 8.280 nan 0.000 0.515 373 E N -0.959 119.377 120.200 0.226 0.000 2.427 373 E HA -0.109 4.241 4.350 0.001 0.000 0.196 373 E C -0.227 176.466 176.600 0.155 0.000 1.028 373 E CA 0.559 57.039 56.400 0.134 0.000 0.864 373 E CB -0.428 29.371 29.700 0.165 0.000 0.813 373 E HN 0.448 nan 8.360 nan 0.000 0.514 374 Y N 0.000 120.316 120.300 0.027 0.000 2.660 374 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 374 Y CA 0.000 58.086 58.100 -0.023 0.000 1.940 374 Y CB 0.000 38.411 38.460 -0.082 0.000 1.050 374 Y HN 0.000 nan 8.280 nan 0.000 0.758