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 1zc3_1_C DATA FIRST_RESID 11 DATA SEQUENCE SLALHKVIMV GSGGVGKSAL TLQFMYDEFV EDYEPTKADS YRKKVVLDGE DATA SEQUENCE EVQIDILDTA GLEDYAAIRD NYFRSGEGFL CVFSITEMES FAATADFREQ DATA SEQUENCE ILRVKEDENV PFLLVGNKSD LEDKRQVSVE EAKNRAEQWN VNYVETSAKT DATA SEQUENCE RANVDKVFFD LMREIRARKM EDS 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.586 174.600 -0.023 0.000 1.055 11 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 11 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 12 L N 2.088 123.292 121.223 -0.033 0.000 2.421 12 L HA 0.755 5.062 4.340 -0.054 0.000 0.263 12 L C 1.069 177.889 176.870 -0.083 0.000 1.122 12 L CA -0.749 54.064 54.840 -0.046 0.000 0.804 12 L CB 0.739 42.771 42.059 -0.044 0.000 1.150 12 L HN 0.435 nan 8.230 nan 0.000 0.457 13 A N 1.947 124.700 122.820 -0.112 0.000 2.466 13 A HA 0.369 4.657 4.320 -0.054 0.000 0.238 13 A C -0.586 176.802 177.584 -0.328 0.000 1.074 13 A CA 0.016 51.928 52.037 -0.209 0.000 0.774 13 A CB 0.255 19.117 19.000 -0.229 0.000 1.015 13 A HN 0.520 nan 8.150 nan 0.000 0.498 14 L N 2.786 123.788 121.223 -0.369 0.000 2.404 14 L HA 0.456 4.763 4.340 -0.054 0.000 0.272 14 L C -1.216 175.467 176.870 -0.312 0.000 0.980 14 L CA -0.182 54.480 54.840 -0.295 0.000 0.836 14 L CB 1.335 43.316 42.059 -0.130 0.000 1.238 14 L HN 0.713 nan 8.230 nan 0.000 0.408 15 H N 4.367 123.416 119.070 -0.036 0.000 2.504 15 H HA 0.407 4.931 4.556 -0.053 0.000 0.322 15 H C -0.707 174.582 175.328 -0.064 0.000 1.055 15 H CA -0.534 55.484 56.048 -0.050 0.000 1.231 15 H CB 1.226 30.951 29.762 -0.061 0.000 1.417 15 H HN 0.478 nan 8.280 nan 0.000 0.472 16 K N 2.985 123.408 120.400 0.039 0.000 2.264 16 K HA 0.372 4.660 4.320 -0.054 0.000 0.277 16 K C -0.417 176.113 176.600 -0.116 0.000 1.067 16 K CA -0.486 55.780 56.287 -0.035 0.000 0.900 16 K CB 1.464 33.940 32.500 -0.041 0.000 1.124 16 K HN 0.190 nan 8.250 nan 0.000 0.469 17 V N 4.844 124.690 119.914 -0.113 0.000 2.483 17 V HA 0.375 4.463 4.120 -0.054 0.000 0.295 17 V C -0.108 175.859 176.094 -0.211 0.000 1.035 17 V CA -0.896 61.293 62.300 -0.184 0.000 0.896 17 V CB 1.451 33.227 31.823 -0.077 0.000 0.986 17 V HN 0.603 nan 8.190 nan 0.000 0.447 18 I N 5.259 125.608 120.570 -0.367 0.000 2.406 18 I HA 0.442 4.580 4.170 -0.054 0.000 0.290 18 I C -0.205 175.810 176.117 -0.170 0.000 0.999 18 I CA -0.759 60.384 61.300 -0.261 0.000 1.124 18 I CB 1.855 39.637 38.000 -0.362 0.000 1.289 18 I HN 0.436 nan 8.210 nan 0.000 0.441 19 M N 6.473 126.022 119.600 -0.085 0.000 2.146 19 M HA 0.460 4.908 4.480 -0.054 0.000 0.357 19 M C -0.220 176.029 176.300 -0.086 0.000 1.261 19 M CA -0.514 54.730 55.300 -0.093 0.000 1.106 19 M CB 1.301 33.878 32.600 -0.039 0.000 1.612 19 M HN 0.177 nan 8.290 nan 0.000 0.470 20 V N 1.513 121.326 119.914 -0.168 0.000 2.914 20 V HA 1.021 5.108 4.120 -0.054 0.000 0.314 20 V C 0.245 176.077 176.094 -0.437 0.000 1.084 20 V CA -0.466 61.655 62.300 -0.298 0.000 0.963 20 V CB 2.212 33.814 31.823 -0.369 0.000 1.025 20 V HN 1.077 nan 8.190 nan 0.000 0.432 21 G N 1.504 109.838 108.800 -0.777 0.000 2.333 21 G HA2 0.268 4.195 3.960 -0.054 0.000 0.330 21 G HA3 0.268 4.195 3.960 -0.054 0.000 0.330 21 G C -0.728 174.129 174.900 -0.072 0.000 1.465 21 G CA -0.455 44.364 45.100 -0.469 0.000 0.996 21 G HN 0.729 nan 8.290 nan 0.000 0.655 22 S N -0.686 115.202 115.700 0.312 0.000 2.580 22 S HA 0.511 4.949 4.470 -0.054 0.000 0.266 22 S C 1.323 176.048 174.600 0.208 0.000 1.354 22 S CA 0.359 58.767 58.200 0.345 0.000 1.008 22 S CB 0.902 64.296 63.200 0.324 0.000 0.898 22 S HN 1.677 nan 8.310 nan 0.000 0.555 23 G N -0.509 108.412 108.800 0.201 0.000 2.491 23 G HA2 0.412 4.340 3.960 -0.054 0.000 0.238 23 G HA3 0.412 4.340 3.960 -0.054 0.000 0.238 23 G C 1.129 176.090 174.900 0.102 0.000 1.277 23 G CA -0.104 45.106 45.100 0.182 0.000 0.851 23 G HN 1.532 nan 8.290 nan 0.000 0.573 24 G N 0.205 109.033 108.800 0.047 0.000 2.189 24 G HA2 -0.309 3.619 3.960 -0.054 0.000 0.267 24 G HA3 -0.309 3.619 3.960 -0.054 0.000 0.267 24 G C 1.271 176.139 174.900 -0.052 0.000 0.975 24 G CA 0.700 45.690 45.100 -0.184 0.000 0.644 24 G HN 1.098 nan 8.290 nan 0.000 0.537 25 V N -0.006 119.933 119.914 0.041 0.000 2.626 25 V HA 0.357 4.445 4.120 -0.054 0.000 0.252 25 V C 2.244 178.362 176.094 0.040 0.000 1.067 25 V CA 2.947 65.285 62.300 0.062 0.000 1.081 25 V CB -0.098 31.789 31.823 0.107 0.000 0.686 25 V HN 2.083 nan 8.190 nan 0.000 0.468 26 G N -0.850 107.982 108.800 0.054 0.000 2.151 26 G HA2 -0.178 3.750 3.960 -0.054 0.000 0.140 26 G HA3 -0.178 3.750 3.960 -0.054 0.000 0.140 26 G C 0.652 175.593 174.900 0.069 0.000 1.020 26 G CA 0.324 45.468 45.100 0.073 0.000 0.688 26 G HN 0.399 nan 8.290 nan 0.000 0.500 27 K N 0.559 120.994 120.400 0.059 0.000 2.009 27 K HA -0.043 4.245 4.320 -0.054 0.000 0.210 27 K C 2.610 179.254 176.600 0.073 0.000 1.049 27 K CA 1.769 58.083 56.287 0.045 0.000 0.929 27 K CB -0.251 32.266 32.500 0.029 0.000 0.714 27 K HN 0.284 nan 8.250 nan 0.000 0.440 28 S N 0.878 116.631 115.700 0.089 0.000 2.368 28 S HA -0.142 4.295 4.470 -0.054 0.000 0.225 28 S C 2.164 176.805 174.600 0.068 0.000 1.030 28 S CA 1.189 59.436 58.200 0.080 0.000 0.999 28 S CB -0.288 62.974 63.200 0.104 0.000 0.844 28 S HN 0.442 nan 8.310 nan 0.000 0.459 29 A N 1.535 124.417 122.820 0.104 0.000 1.883 29 A HA -0.088 4.200 4.320 -0.054 0.000 0.217 29 A C 2.140 179.828 177.584 0.173 0.000 1.186 29 A CA 1.372 53.501 52.037 0.153 0.000 0.624 29 A CB -0.836 18.314 19.000 0.249 0.000 0.822 29 A HN 0.453 nan 8.150 nan 0.000 0.444 30 L N -0.893 120.425 121.223 0.157 0.000 2.046 30 L HA -0.167 4.141 4.340 -0.054 0.000 0.208 30 L C 2.845 179.848 176.870 0.221 0.000 1.077 30 L CA 1.788 56.751 54.840 0.206 0.000 0.747 30 L CB -0.875 41.291 42.059 0.178 0.000 0.896 30 L HN 0.370 nan 8.230 nan 0.000 0.432 31 T N 0.265 114.892 114.554 0.121 0.000 2.684 31 T HA -0.175 4.143 4.350 -0.054 0.000 0.267 31 T C 1.915 176.463 174.700 -0.254 0.000 1.036 31 T CA 1.338 63.383 62.100 -0.092 0.000 1.148 31 T CB -0.255 68.497 68.868 -0.194 0.000 0.863 31 T HN 0.201 nan 8.240 nan 0.000 0.436 32 L N 0.660 121.786 121.223 -0.162 0.000 2.156 32 L HA -0.047 4.260 4.340 -0.054 0.000 0.208 32 L C 2.818 179.676 176.870 -0.019 0.000 1.095 32 L CA 0.876 55.653 54.840 -0.105 0.000 0.770 32 L CB -0.472 41.613 42.059 0.043 0.000 0.914 32 L HN 0.207 nan 8.230 nan 0.000 0.439 33 Q N 0.462 120.296 119.800 0.056 0.000 2.046 33 Q HA -0.228 4.079 4.340 -0.054 0.000 0.200 33 Q C 2.065 178.072 176.000 0.012 0.000 0.975 33 Q CA 1.855 57.714 55.803 0.093 0.000 0.836 33 Q CB -0.453 28.380 28.738 0.159 0.000 0.896 33 Q HN 0.427 nan 8.270 nan 0.000 0.428 34 F N -0.431 119.415 119.950 -0.174 0.000 2.113 34 F HA -0.163 4.331 4.527 -0.054 0.000 0.297 34 F C 1.769 177.336 175.800 -0.388 0.000 1.103 34 F CA 1.394 59.213 58.000 -0.301 0.000 1.248 34 F CB -0.075 38.523 39.000 -0.671 0.000 0.999 34 F HN 0.092 nan 8.300 nan 0.000 0.475 35 M N -0.839 118.441 119.600 -0.533 0.000 2.123 35 M HA -0.154 4.294 4.480 -0.054 0.000 0.263 35 M C 1.338 177.146 176.300 -0.820 0.000 1.069 35 M CA 1.809 56.588 55.300 -0.869 0.000 1.133 35 M CB -1.194 30.629 32.600 -1.295 0.000 1.356 35 M HN 0.267 nan 8.290 nan 0.000 0.415 36 Y N -1.184 119.022 120.300 -0.156 0.000 2.527 36 Y HA 0.235 4.752 4.550 -0.054 0.000 0.247 36 Y C 0.180 176.038 175.900 -0.071 0.000 1.138 36 Y CA -1.204 56.836 58.100 -0.100 0.000 1.228 36 Y CB 0.085 38.509 38.460 -0.059 0.000 1.252 36 Y HN 0.243 nan 8.280 nan 0.000 0.531 37 D N 1.488 121.906 120.400 0.031 0.000 2.907 37 D HA -0.184 4.424 4.640 -0.054 0.000 0.226 37 D C -0.483 175.872 176.300 0.093 0.000 1.141 37 D CA 0.935 54.959 54.000 0.040 0.000 0.779 37 D CB -0.785 40.026 40.800 0.019 0.000 1.095 37 D HN 0.528 nan 8.370 nan 0.000 0.430 38 E N -0.535 119.744 120.200 0.132 0.000 2.256 38 E HA 0.679 4.997 4.350 -0.054 0.000 0.267 38 E C -0.576 176.146 176.600 0.203 0.000 0.892 38 E CA -0.806 55.679 56.400 0.143 0.000 0.775 38 E CB 2.219 31.989 29.700 0.117 0.000 1.207 38 E HN 0.089 nan 8.360 nan 0.000 0.420 39 F N 2.299 122.272 119.950 0.040 0.000 2.605 39 F HA 0.409 4.904 4.527 -0.053 0.000 0.320 39 F C -1.643 174.179 175.800 0.036 0.000 1.159 39 F CA -0.715 57.308 58.000 0.039 0.000 0.999 39 F CB 1.192 40.210 39.000 0.031 0.000 1.258 39 F HN 0.258 nan 8.300 nan 0.000 0.464 40 V N 2.472 121.894 119.914 -0.821 0.000 2.823 40 V HA 0.612 4.700 4.120 -0.054 0.000 0.312 40 V C 0.282 175.913 176.094 -0.773 0.000 1.072 40 V CA -0.603 61.374 62.300 -0.537 0.000 0.937 40 V CB 1.890 33.568 31.823 -0.242 0.000 1.013 40 V HN 0.826 nan 8.190 nan 0.000 0.430 41 E N 1.535 121.533 120.200 -0.336 0.000 2.285 41 E HA -0.021 4.297 4.350 -0.054 0.000 0.194 41 E C 0.531 177.085 176.600 -0.077 0.000 0.997 41 E CA 0.752 57.062 56.400 -0.150 0.000 0.845 41 E CB -0.053 29.665 29.700 0.030 0.000 0.782 41 E HN 0.970 nan 8.360 nan 0.000 0.491 42 D N 0.356 120.716 120.400 -0.068 0.000 2.390 42 D HA -0.145 4.462 4.640 -0.054 0.000 0.249 42 D C -0.282 176.060 176.300 0.069 0.000 1.144 42 D CA -0.278 53.727 54.000 0.009 0.000 0.880 42 D CB 0.382 41.179 40.800 -0.004 0.000 1.182 42 D HN 0.004 nan 8.370 nan 0.000 0.451 43 Y N 2.286 122.567 120.300 -0.032 0.000 2.393 43 Y HA 0.137 4.656 4.550 -0.051 0.000 0.338 43 Y C -0.088 175.809 175.900 -0.006 0.000 1.029 43 Y CA -1.017 57.075 58.100 -0.014 0.000 1.239 43 Y CB 0.653 39.119 38.460 0.010 0.000 1.170 43 Y HN 0.357 nan 8.280 nan 0.000 0.515 44 E N 7.905 128.019 120.200 -0.144 0.000 2.255 44 E HA 0.353 4.671 4.350 -0.054 0.000 0.245 44 E C -3.048 173.338 176.600 -0.358 0.000 0.909 44 E CA -2.263 53.987 56.400 -0.251 0.000 0.747 44 E CB 0.686 30.340 29.700 -0.077 0.000 1.215 44 E HN 0.428 nan 8.360 nan 0.000 0.424 45 P HA 0.041 nan 4.420 nan 0.000 0.264 45 P C -0.561 176.669 177.300 -0.117 0.000 1.183 45 P CA 0.357 63.239 63.100 -0.363 0.000 0.763 45 P CB 0.580 32.091 31.700 -0.315 0.000 0.807 46 T N 2.230 116.773 114.554 -0.017 0.000 2.928 46 T HA 0.245 4.563 4.350 -0.054 0.000 0.284 46 T C 0.833 175.550 174.700 0.029 0.000 1.008 46 T CA -0.600 61.512 62.100 0.021 0.000 1.057 46 T CB 2.343 71.245 68.868 0.056 0.000 1.018 46 T HN 0.369 nan 8.240 nan 0.000 0.493 47 K N 0.705 121.122 120.400 0.028 0.000 2.290 47 K HA 0.626 4.913 4.320 -0.054 0.000 0.225 47 K C -0.209 176.408 176.600 0.028 0.000 1.060 47 K CA 0.052 56.368 56.287 0.048 0.000 0.903 47 K CB 0.487 33.016 32.500 0.049 0.000 1.158 47 K HN 0.669 nan 8.250 nan 0.000 0.460 48 A N 1.993 124.816 122.820 0.005 0.000 2.512 48 A HA 0.370 4.658 4.320 -0.054 0.000 0.290 48 A C -2.126 175.430 177.584 -0.047 0.000 1.041 48 A CA -0.881 51.121 52.037 -0.057 0.000 0.911 48 A CB 0.958 19.947 19.000 -0.017 0.000 1.407 48 A HN 0.336 nan 8.150 nan 0.000 0.398 49 D N 1.567 121.932 120.400 -0.060 0.000 2.619 49 D HA 0.639 5.246 4.640 -0.054 0.000 0.241 49 D C -0.333 175.853 176.300 -0.190 0.000 1.087 49 D CA -0.031 53.878 54.000 -0.151 0.000 0.851 49 D CB 2.179 42.888 40.800 -0.152 0.000 1.474 49 D HN 0.624 nan 8.370 nan 0.000 0.478 50 S N 1.033 116.547 115.700 -0.310 0.000 2.500 50 S HA 0.701 5.138 4.470 -0.054 0.000 0.301 50 S C -1.297 173.085 174.600 -0.363 0.000 1.092 50 S CA -0.610 57.475 58.200 -0.191 0.000 1.030 50 S CB 0.981 64.130 63.200 -0.085 0.000 1.031 50 S HN 0.339 nan 8.310 nan 0.000 0.483 51 Y N 0.922 121.218 120.300 -0.006 0.000 2.485 51 Y HA 0.714 5.232 4.550 -0.053 0.000 0.345 51 Y C 0.381 176.266 175.900 -0.025 0.000 0.998 51 Y CA -0.959 57.135 58.100 -0.009 0.000 1.059 51 Y CB 2.104 40.541 38.460 -0.038 0.000 1.234 51 Y HN 0.818 nan 8.280 nan 0.000 0.461 52 R N 2.389 122.965 120.500 0.127 0.000 2.604 52 R HA 0.566 4.873 4.340 -0.054 0.000 0.281 52 R C -1.835 174.487 176.300 0.036 0.000 1.020 52 R CA -0.856 55.278 56.100 0.057 0.000 0.899 52 R CB 1.723 32.038 30.300 0.025 0.000 1.205 52 R HN 0.800 nan 8.270 nan 0.000 0.450 53 K N 2.904 123.310 120.400 0.010 0.000 2.523 53 K HA 0.337 4.625 4.320 -0.054 0.000 0.257 53 K C -1.304 175.285 176.600 -0.018 0.000 0.932 53 K CA -0.790 55.485 56.287 -0.020 0.000 0.812 53 K CB 1.837 34.289 32.500 -0.079 0.000 1.326 53 K HN 0.439 nan 8.250 nan 0.000 0.433 54 K N 2.448 122.836 120.400 -0.020 0.000 2.234 54 K HA 0.325 4.612 4.320 -0.054 0.000 0.282 54 K C -0.380 176.216 176.600 -0.007 0.000 1.039 54 K CA -0.608 55.672 56.287 -0.012 0.000 0.928 54 K CB 1.306 33.802 32.500 -0.006 0.000 1.039 54 K HN 0.438 nan 8.250 nan 0.000 0.470 55 V N -0.841 119.082 119.914 0.016 0.000 3.159 55 V HA 0.520 4.608 4.120 -0.054 0.000 0.308 55 V C -0.778 175.379 176.094 0.104 0.000 1.190 55 V CA -1.105 61.234 62.300 0.064 0.000 1.037 55 V CB 1.966 33.823 31.823 0.057 0.000 1.060 55 V HN 0.332 nan 8.190 nan 0.000 0.437 56 V N 2.880 122.902 119.914 0.179 0.000 2.350 56 V HA 0.522 4.609 4.120 -0.054 0.000 0.276 56 V C -0.408 175.861 176.094 0.291 0.000 1.028 56 V CA -0.233 62.169 62.300 0.171 0.000 0.860 56 V CB 1.076 32.970 31.823 0.119 0.000 0.990 56 V HN 0.799 nan 8.190 nan 0.000 0.453 57 L N 5.263 126.626 121.223 0.233 0.000 2.295 57 L HA 0.601 4.909 4.340 -0.054 0.000 0.281 57 L C -0.026 176.952 176.870 0.180 0.000 1.018 57 L CA 0.201 55.210 54.840 0.282 0.000 0.841 57 L CB 0.508 42.698 42.059 0.218 0.000 1.218 57 L HN 0.713 nan 8.230 nan 0.000 0.424 58 D N 4.731 125.225 120.400 0.157 0.000 2.737 58 D HA -0.197 4.411 4.640 -0.054 0.000 0.238 58 D C 1.145 177.489 176.300 0.074 0.000 1.157 58 D CA 1.424 55.480 54.000 0.094 0.000 0.694 58 D CB -1.029 39.823 40.800 0.086 0.000 1.021 58 D HN 1.170 nan 8.370 nan 0.000 0.420 59 G N 0.007 108.849 108.800 0.070 0.000 2.205 59 G HA2 -0.358 3.570 3.960 -0.054 0.000 0.261 59 G HA3 -0.358 3.570 3.960 -0.054 0.000 0.261 59 G C 0.153 175.086 174.900 0.055 0.000 0.980 59 G CA 0.671 45.803 45.100 0.053 0.000 0.632 59 G HN 0.644 nan 8.290 nan 0.000 0.533 60 E N 0.644 120.887 120.200 0.072 0.000 2.187 60 E HA 0.519 4.837 4.350 -0.054 0.000 0.268 60 E C -0.225 176.414 176.600 0.065 0.000 0.896 60 E CA -0.717 55.721 56.400 0.063 0.000 0.766 60 E CB 0.818 30.557 29.700 0.065 0.000 1.142 60 E HN 0.360 nan 8.360 nan 0.000 0.408 61 E N 2.914 123.140 120.200 0.043 0.000 2.217 61 E HA 0.205 4.522 4.350 -0.054 0.000 0.279 61 E C -0.299 176.311 176.600 0.016 0.000 1.068 61 E CA -0.271 56.149 56.400 0.033 0.000 0.882 61 E CB 1.079 30.791 29.700 0.020 0.000 1.039 61 E HN 0.369 nan 8.360 nan 0.000 0.418 62 V N 0.239 120.161 119.914 0.013 0.000 3.156 62 V HA 0.492 4.579 4.120 -0.054 0.000 0.310 62 V C -0.845 175.221 176.094 -0.046 0.000 1.234 62 V CA -1.112 61.166 62.300 -0.037 0.000 1.065 62 V CB 2.110 33.910 31.823 -0.038 0.000 1.088 62 V HN 0.530 nan 8.190 nan 0.000 0.451 63 Q N 0.752 120.494 119.800 -0.096 0.000 2.353 63 Q HA 0.657 4.964 4.340 -0.054 0.000 0.268 63 Q C -1.304 174.654 176.000 -0.069 0.000 1.045 63 Q CA -0.585 55.179 55.803 -0.066 0.000 0.811 63 Q CB 3.060 31.762 28.738 -0.060 0.000 1.305 63 Q HN 0.841 nan 8.270 nan 0.000 0.447 64 I N 1.632 122.188 120.570 -0.023 0.000 2.441 64 I HA 0.337 4.475 4.170 -0.054 0.000 0.295 64 I C -1.214 174.904 176.117 0.001 0.000 0.994 64 I CA -0.383 60.914 61.300 -0.004 0.000 1.144 64 I CB 1.166 39.159 38.000 -0.011 0.000 1.314 64 I HN 0.604 nan 8.210 nan 0.000 0.445 65 D N 8.509 128.909 120.400 0.001 0.000 2.391 65 D HA 0.413 5.021 4.640 -0.054 0.000 0.245 65 D C -1.120 175.190 176.300 0.017 0.000 1.069 65 D CA -0.356 53.651 54.000 0.012 0.000 0.831 65 D CB 1.685 42.484 40.800 -0.001 0.000 1.204 65 D HN 0.432 nan 8.370 nan 0.000 0.503 66 I N 4.207 124.813 120.570 0.059 0.000 2.389 66 I HA 0.262 4.400 4.170 -0.054 0.000 0.288 66 I C -0.217 175.969 176.117 0.116 0.000 0.999 66 I CA -0.783 60.562 61.300 0.076 0.000 1.129 66 I CB 2.410 40.454 38.000 0.073 0.000 1.288 66 I HN 0.241 nan 8.210 nan 0.000 0.444 67 L N 5.922 127.172 121.223 0.046 0.000 2.265 67 L HA 0.414 4.722 4.340 -0.054 0.000 0.289 67 L C -1.088 175.792 176.870 0.016 0.000 1.033 67 L CA -0.198 54.653 54.840 0.019 0.000 0.814 67 L CB 1.203 43.248 42.059 -0.023 0.000 1.203 67 L HN 0.595 nan 8.230 nan 0.000 0.423 68 D N 3.338 123.775 120.400 0.061 0.000 2.381 68 D HA 0.427 5.035 4.640 -0.054 0.000 0.235 68 D C -0.267 176.014 176.300 -0.031 0.000 1.068 68 D CA -0.076 53.961 54.000 0.061 0.000 0.832 68 D CB 1.457 42.377 40.800 0.200 0.000 1.101 68 D HN 0.566 nan 8.370 nan 0.000 0.515 69 T N 0.225 114.718 114.554 -0.102 0.000 2.858 69 T HA 0.796 5.113 4.350 -0.054 0.000 0.285 69 T C 0.140 174.819 174.700 -0.036 0.000 1.052 69 T CA -0.941 61.054 62.100 -0.174 0.000 1.009 69 T CB 1.024 69.573 68.868 -0.530 0.000 1.241 69 T HN 0.395 nan 8.240 nan 0.000 0.542 70 A N 0.158 122.984 122.820 0.010 0.000 2.498 70 A HA 0.531 4.819 4.320 -0.054 0.000 0.239 70 A C 1.715 179.372 177.584 0.121 0.000 1.068 70 A CA 0.051 52.140 52.037 0.087 0.000 0.766 70 A CB -0.652 18.416 19.000 0.113 0.000 1.003 70 A HN 1.298 nan 8.150 nan 0.000 0.497 71 G N 0.887 109.774 108.800 0.145 0.000 2.475 71 G HA2 0.006 3.933 3.960 -0.054 0.000 0.220 71 G HA3 0.006 3.933 3.960 -0.054 0.000 0.220 71 G C 0.524 175.573 174.900 0.249 0.000 1.125 71 G CA 1.009 46.217 45.100 0.180 0.000 0.755 71 G HN 0.706 nan 8.290 nan 0.000 0.565 72 L N 0.051 121.399 121.223 0.208 0.000 2.409 72 L HA 0.561 4.869 4.340 -0.054 0.000 0.272 72 L C -1.492 175.478 176.870 0.167 0.000 0.980 72 L CA -0.992 53.967 54.840 0.199 0.000 0.826 72 L CB 2.358 44.510 42.059 0.155 0.000 1.268 72 L HN 0.036 nan 8.230 nan 0.000 0.407 73 E N 2.955 123.255 120.200 0.167 0.000 2.166 73 E HA 0.208 4.525 4.350 -0.054 0.000 0.275 73 E C -0.034 176.609 176.600 0.072 0.000 0.941 73 E CA -0.341 56.150 56.400 0.151 0.000 0.784 73 E CB 1.425 31.239 29.700 0.189 0.000 1.115 73 E HN 0.561 nan 8.360 nan 0.000 0.399 74 D N 2.940 123.365 120.400 0.042 0.000 2.144 74 D HA -0.143 4.465 4.640 -0.054 0.000 0.199 74 D C -0.136 175.987 176.300 -0.294 0.000 0.984 74 D CA 1.325 55.241 54.000 -0.140 0.000 0.834 74 D CB 0.005 40.678 40.800 -0.212 0.000 0.955 74 D HN 0.444 nan 8.370 nan 0.000 0.465 75 Y N -0.164 120.122 120.300 -0.024 0.000 2.331 75 Y HA 0.431 4.949 4.550 -0.054 0.000 0.338 75 Y C 1.116 176.968 175.900 -0.079 0.000 0.976 75 Y CA -0.789 57.282 58.100 -0.049 0.000 1.137 75 Y CB 1.754 40.178 38.460 -0.061 0.000 1.172 75 Y HN -0.193 nan 8.280 nan 0.000 0.478 76 A N 3.047 125.892 122.820 0.042 0.000 1.908 76 A HA -0.192 4.096 4.320 -0.054 0.000 0.218 76 A C 2.283 179.840 177.584 -0.045 0.000 1.181 76 A CA 2.092 54.120 52.037 -0.016 0.000 0.627 76 A CB -0.917 18.076 19.000 -0.012 0.000 0.818 76 A HN 0.903 nan 8.150 nan 0.000 0.445 77 A N -0.264 122.553 122.820 -0.005 0.000 1.972 77 A HA -0.078 4.210 4.320 -0.054 0.000 0.219 77 A C 2.107 179.612 177.584 -0.131 0.000 1.169 77 A CA 1.531 53.538 52.037 -0.050 0.000 0.635 77 A CB -0.547 18.436 19.000 -0.027 0.000 0.810 77 A HN 0.527 nan 8.150 nan 0.000 0.446 78 I N -1.531 118.947 120.570 -0.154 0.000 2.286 78 I HA -0.184 3.953 4.170 -0.054 0.000 0.245 78 I C 2.655 178.420 176.117 -0.587 0.000 1.104 78 I CA 1.383 62.476 61.300 -0.345 0.000 1.397 78 I CB -0.236 37.597 38.000 -0.278 0.000 1.072 78 I HN 0.240 nan 8.210 nan 0.000 0.417 79 R N 1.502 121.766 120.500 -0.392 0.000 2.091 79 R HA -0.197 4.111 4.340 -0.054 0.000 0.238 79 R C 1.761 177.732 176.300 -0.548 0.000 1.136 79 R CA 1.831 57.679 56.100 -0.419 0.000 0.959 79 R CB -0.553 29.572 30.300 -0.291 0.000 0.856 79 R HN 0.290 nan 8.270 nan 0.000 0.437 80 D N -0.194 120.003 120.400 -0.340 0.000 2.144 80 D HA -0.124 4.484 4.640 -0.054 0.000 0.199 80 D C 1.323 177.587 176.300 -0.060 0.000 0.984 80 D CA 0.942 54.837 54.000 -0.174 0.000 0.834 80 D CB -0.331 40.429 40.800 -0.066 0.000 0.955 80 D HN 0.247 nan 8.370 nan 0.000 0.465 81 N N -0.029 118.590 118.700 -0.135 0.000 2.309 81 N HA -0.134 4.574 4.740 -0.054 0.000 0.182 81 N C 1.683 177.235 175.510 0.070 0.000 1.018 81 N CA 0.551 53.565 53.050 -0.059 0.000 0.876 81 N CB -0.197 38.210 38.487 -0.133 0.000 0.972 81 N HN 0.291 nan 8.380 nan 0.000 0.434 82 Y N 0.452 120.771 120.300 0.031 0.000 2.133 82 Y HA -0.062 4.456 4.550 -0.054 0.000 0.287 82 Y C 2.184 178.279 175.900 0.325 0.000 1.134 82 Y CA 0.487 58.663 58.100 0.125 0.000 1.133 82 Y CB -0.913 37.612 38.460 0.107 0.000 0.987 82 Y HN -0.049 nan 8.280 nan 0.000 0.502 83 F N 0.066 120.231 119.950 0.359 0.000 2.126 83 F HA -0.173 4.322 4.527 -0.053 0.000 0.299 83 F C 2.533 178.542 175.800 0.349 0.000 1.096 83 F CA 1.246 59.498 58.000 0.420 0.000 1.255 83 F CB -1.282 37.916 39.000 0.329 0.000 0.997 83 F HN 0.010 nan 8.300 nan 0.000 0.479 84 R N 0.504 121.255 120.500 0.419 0.000 2.152 84 R HA -0.145 4.163 4.340 -0.054 0.000 0.232 84 R C 2.313 178.732 176.300 0.198 0.000 1.117 84 R CA 1.462 57.721 56.100 0.264 0.000 0.981 84 R CB -0.193 30.206 30.300 0.165 0.000 0.870 84 R HN 0.360 nan 8.270 nan 0.000 0.451 85 S N -1.192 114.621 115.700 0.188 0.000 2.489 85 S HA 0.055 4.492 4.470 -0.054 0.000 0.228 85 S C 0.899 175.534 174.600 0.058 0.000 0.995 85 S CA 0.260 58.529 58.200 0.115 0.000 0.934 85 S CB 0.274 63.545 63.200 0.119 0.000 0.771 85 S HN 0.331 nan 8.310 nan 0.000 0.522 86 G N 0.035 108.852 108.800 0.029 0.000 2.488 86 G HA2 0.557 4.484 3.960 -0.054 0.000 0.318 86 G HA3 0.557 4.484 3.960 -0.054 0.000 0.318 86 G C -0.050 174.765 174.900 -0.142 0.000 1.188 86 G CA -0.635 44.364 45.100 -0.168 0.000 0.944 86 G HN 0.342 nan 8.290 nan 0.000 0.495 87 E N -0.793 119.292 120.200 -0.192 0.000 2.434 87 E HA 0.240 4.558 4.350 -0.054 0.000 0.207 87 E C 0.973 177.520 176.600 -0.088 0.000 0.929 87 E CA 0.209 56.571 56.400 -0.063 0.000 1.001 87 E CB 1.113 30.808 29.700 -0.008 0.000 1.016 87 E HN 0.539 nan 8.360 nan 0.000 0.502 88 G N 0.331 108.936 108.800 -0.325 0.000 2.696 88 G HA2 0.562 4.490 3.960 -0.054 0.000 0.295 88 G HA3 0.562 4.490 3.960 -0.054 0.000 0.295 88 G C -1.538 173.011 174.900 -0.585 0.000 1.398 88 G CA -0.635 44.333 45.100 -0.221 0.000 0.920 88 G HN -0.058 nan 8.290 nan 0.000 0.492 89 F N -0.155 119.694 119.950 -0.169 0.000 2.551 89 F HA 0.567 5.061 4.527 -0.055 0.000 0.316 89 F C -0.010 175.507 175.800 -0.472 0.000 1.089 89 F CA -0.922 56.888 58.000 -0.317 0.000 0.915 89 F CB 2.494 41.266 39.000 -0.381 0.000 1.186 89 F HN 0.109 nan 8.300 nan 0.000 0.456 90 L N 3.092 124.135 121.223 -0.300 0.000 2.277 90 L HA 0.354 4.661 4.340 -0.054 0.000 0.284 90 L C -0.791 175.860 176.870 -0.364 0.000 1.028 90 L CA -0.550 54.059 54.840 -0.384 0.000 0.835 90 L CB 1.323 43.120 42.059 -0.437 0.000 1.215 90 L HN 0.700 nan 8.230 nan 0.000 0.425 91 C N 5.799 124.824 119.300 -0.460 0.000 2.200 91 C HA 0.511 4.938 4.460 -0.054 0.000 0.328 91 C C 0.387 175.357 174.990 -0.034 0.000 1.148 91 C CA -0.450 58.393 59.018 -0.292 0.000 1.624 91 C CB -0.430 27.094 27.740 -0.360 0.000 2.167 91 C HN 0.525 nan 8.230 nan 0.000 0.484 92 V N 7.501 127.389 119.914 -0.043 0.000 2.532 92 V HA 0.689 4.776 4.120 -0.054 0.000 0.295 92 V C -0.058 176.154 176.094 0.196 0.000 1.041 92 V CA -0.325 61.982 62.300 0.011 0.000 0.926 92 V CB 1.114 32.892 31.823 -0.074 0.000 0.992 92 V HN 0.784 nan 8.190 nan 0.000 0.457 93 F N 1.118 121.157 119.950 0.149 0.000 2.664 93 F HA 0.831 5.320 4.527 -0.062 0.000 0.317 93 F C -0.330 175.564 175.800 0.157 0.000 1.108 93 F CA -1.115 57.004 58.000 0.198 0.000 0.957 93 F CB 1.832 41.020 39.000 0.314 0.000 1.365 93 F HN 0.371 nan 8.300 nan 0.000 0.475 94 S N 1.552 117.439 115.700 0.312 0.000 2.462 94 S HA 0.409 4.847 4.470 -0.054 0.000 0.294 94 S C 1.035 175.809 174.600 0.291 0.000 1.144 94 S CA -0.666 57.613 58.200 0.131 0.000 1.088 94 S CB 0.546 63.817 63.200 0.118 0.000 1.009 94 S HN 0.867 nan 8.310 nan 0.000 0.484 95 I N 3.099 123.746 120.570 0.128 0.000 2.700 95 I HA 0.004 4.141 4.170 -0.054 0.000 0.261 95 I C 1.728 177.934 176.117 0.148 0.000 1.219 95 I CA 1.568 63.002 61.300 0.224 0.000 1.463 95 I CB -0.804 37.262 38.000 0.109 0.000 1.092 95 I HN 0.695 nan 8.210 nan 0.000 0.452 96 T N -2.237 112.384 114.554 0.113 0.000 3.107 96 T HA 0.150 4.468 4.350 -0.054 0.000 0.249 96 T C 0.577 175.331 174.700 0.091 0.000 1.096 96 T CA -0.132 62.015 62.100 0.078 0.000 1.012 96 T CB -0.201 68.698 68.868 0.051 0.000 0.977 96 T HN 0.582 nan 8.240 nan 0.000 0.527 97 E N 0.545 120.830 120.200 0.142 0.000 2.460 97 E HA 0.334 4.652 4.350 -0.054 0.000 0.249 97 E C 0.555 177.255 176.600 0.168 0.000 0.962 97 E CA -0.426 56.055 56.400 0.135 0.000 0.787 97 E CB 1.199 30.979 29.700 0.132 0.000 1.341 97 E HN 0.100 nan 8.360 nan 0.000 0.407 98 M N 3.505 123.173 119.600 0.113 0.000 2.144 98 M HA -0.204 4.244 4.480 -0.054 0.000 0.260 98 M C 1.658 178.046 176.300 0.147 0.000 1.067 98 M CA 2.025 57.391 55.300 0.111 0.000 1.095 98 M CB -0.193 32.443 32.600 0.061 0.000 1.365 98 M HN 0.632 nan 8.290 nan 0.000 0.406 99 E N -0.797 119.474 120.200 0.117 0.000 2.110 99 E HA -0.210 4.108 4.350 -0.054 0.000 0.193 99 E C 1.792 178.472 176.600 0.134 0.000 0.988 99 E CA 1.738 58.199 56.400 0.101 0.000 0.804 99 E CB -0.193 29.556 29.700 0.082 0.000 0.745 99 E HN 0.750 nan 8.360 nan 0.000 0.458 100 S N -0.142 115.676 115.700 0.197 0.000 2.402 100 S HA -0.171 4.267 4.470 -0.054 0.000 0.229 100 S C 1.888 176.663 174.600 0.292 0.000 1.021 100 S CA 0.838 59.202 58.200 0.274 0.000 0.974 100 S CB -0.593 62.802 63.200 0.325 0.000 0.800 100 S HN 0.439 nan 8.310 nan 0.000 0.484 101 F N 2.932 122.891 119.950 0.015 0.000 2.163 101 F HA 0.253 4.770 4.527 -0.016 0.000 0.297 101 F C 2.465 178.170 175.800 -0.159 0.000 1.094 101 F CA 0.655 58.454 58.000 -0.336 0.000 1.290 101 F CB -0.875 37.746 39.000 -0.630 0.000 1.017 101 F HN 0.285 nan 8.300 nan 0.000 0.483 102 A N 0.392 123.157 122.820 -0.092 0.000 1.972 102 A HA 0.003 4.290 4.320 -0.054 0.000 0.219 102 A C 2.311 179.807 177.584 -0.146 0.000 1.169 102 A CA 1.447 53.387 52.037 -0.161 0.000 0.635 102 A CB -1.461 17.522 19.000 -0.028 0.000 0.810 102 A HN 0.465 nan 8.150 nan 0.000 0.446 103 A N -0.196 122.586 122.820 -0.062 0.000 2.168 103 A HA 0.029 4.317 4.320 -0.054 0.000 0.215 103 A C 2.237 179.752 177.584 -0.115 0.000 1.152 103 A CA 1.909 53.871 52.037 -0.125 0.000 0.716 103 A CB -1.167 17.797 19.000 -0.061 0.000 0.794 103 A HN 0.733 nan 8.150 nan 0.000 0.465 104 T N -2.311 112.301 114.554 0.097 0.000 2.881 104 T HA 0.023 4.340 4.350 -0.054 0.000 0.270 104 T C 1.872 176.732 174.700 0.267 0.000 1.068 104 T CA 1.413 63.721 62.100 0.348 0.000 1.131 104 T CB -0.486 68.580 68.868 0.329 0.000 0.871 104 T HN 0.505 nan 8.240 nan 0.000 0.479 105 A N 2.491 125.384 122.820 0.121 0.000 1.883 105 A HA -0.146 4.141 4.320 -0.054 0.000 0.217 105 A C 2.253 179.820 177.584 -0.028 0.000 1.186 105 A CA 1.798 53.916 52.037 0.135 0.000 0.624 105 A CB -0.806 18.229 19.000 0.059 0.000 0.822 105 A HN 0.538 nan 8.150 nan 0.000 0.444 106 D N -0.770 119.559 120.400 -0.120 0.000 2.097 106 D HA -0.121 4.487 4.640 -0.054 0.000 0.197 106 D C 1.702 177.949 176.300 -0.089 0.000 0.984 106 D CA 1.151 55.052 54.000 -0.165 0.000 0.826 106 D CB -0.460 40.167 40.800 -0.288 0.000 0.973 106 D HN 0.410 nan 8.370 nan 0.000 0.460 107 F N 1.336 121.315 119.950 0.049 0.000 2.091 107 F HA -0.171 4.321 4.527 -0.057 0.000 0.299 107 F C 2.595 178.356 175.800 -0.065 0.000 1.103 107 F CA 0.936 58.975 58.000 0.065 0.000 1.228 107 F CB -0.852 38.200 39.000 0.086 0.000 0.984 107 F HN -0.108 nan 8.300 nan 0.000 0.477 108 R N 0.720 121.246 120.500 0.043 0.000 2.083 108 R HA -0.208 4.100 4.340 -0.054 0.000 0.237 108 R C 2.164 178.280 176.300 -0.306 0.000 1.137 108 R CA 2.014 57.939 56.100 -0.293 0.000 0.951 108 R CB -0.713 29.052 30.300 -0.892 0.000 0.851 108 R HN 0.433 nan 8.270 nan 0.000 0.434 109 E N 0.020 120.094 120.200 -0.209 0.000 2.038 109 E HA -0.287 4.031 4.350 -0.054 0.000 0.195 109 E C 2.037 178.593 176.600 -0.073 0.000 1.000 109 E CA 1.743 58.053 56.400 -0.149 0.000 0.803 109 E CB -0.059 29.583 29.700 -0.096 0.000 0.750 109 E HN 0.568 nan 8.360 nan 0.000 0.448 110 Q N 0.100 119.915 119.800 0.025 0.000 2.084 110 Q HA -0.159 4.149 4.340 -0.054 0.000 0.202 110 Q C 2.383 178.462 176.000 0.131 0.000 0.978 110 Q CA 1.601 57.490 55.803 0.144 0.000 0.844 110 Q CB -0.095 28.856 28.738 0.354 0.000 0.898 110 Q HN 0.419 nan 8.270 nan 0.000 0.426 111 I N 0.551 121.087 120.570 -0.056 0.000 2.179 111 I HA -0.309 3.828 4.170 -0.054 0.000 0.242 111 I C 2.166 178.131 176.117 -0.253 0.000 1.088 111 I CA 1.101 62.184 61.300 -0.362 0.000 1.357 111 I CB -0.291 37.210 38.000 -0.831 0.000 1.051 111 I HN 0.233 nan 8.210 nan 0.000 0.409 112 L N 0.122 121.204 121.223 -0.235 0.000 2.046 112 L HA -0.225 4.082 4.340 -0.054 0.000 0.208 112 L C 2.801 179.616 176.870 -0.092 0.000 1.077 112 L CA 1.365 56.093 54.840 -0.186 0.000 0.747 112 L CB -0.704 41.221 42.059 -0.223 0.000 0.896 112 L HN 0.271 nan 8.230 nan 0.000 0.432 113 R N 0.238 120.703 120.500 -0.058 0.000 2.082 113 R HA -0.162 4.145 4.340 -0.054 0.000 0.234 113 R C 2.244 178.555 176.300 0.018 0.000 1.136 113 R CA 1.863 57.954 56.100 -0.015 0.000 0.935 113 R CB -0.293 30.009 30.300 0.003 0.000 0.842 113 R HN 0.132 nan 8.270 nan 0.000 0.430 114 V N 1.548 121.498 119.914 0.059 0.000 2.407 114 V HA -0.204 3.883 4.120 -0.054 0.000 0.248 114 V C 1.974 178.124 176.094 0.092 0.000 1.055 114 V CA 1.694 64.056 62.300 0.103 0.000 1.049 114 V CB -0.284 31.669 31.823 0.217 0.000 0.662 114 V HN 0.298 nan 8.190 nan 0.000 0.455 115 K N -0.442 119.994 120.400 0.059 0.000 2.393 115 K HA 0.109 4.396 4.320 -0.054 0.000 0.193 115 K C 0.506 177.126 176.600 0.035 0.000 1.026 115 K CA -0.009 56.319 56.287 0.069 0.000 1.064 115 K CB -0.084 32.459 32.500 0.071 0.000 0.833 115 K HN 0.622 nan 8.250 nan 0.000 0.521 116 E N 2.182 122.388 120.200 0.010 0.000 2.199 116 E HA -0.216 4.102 4.350 -0.054 0.000 0.208 116 E C -0.429 176.168 176.600 -0.006 0.000 1.310 116 E CA 0.554 56.953 56.400 -0.001 0.000 0.709 116 E CB -1.084 28.623 29.700 0.012 0.000 1.127 116 E HN 0.192 nan 8.360 nan 0.000 0.354 117 D N -0.368 120.017 120.400 -0.025 0.000 2.977 117 D HA 0.131 4.738 4.640 -0.054 0.000 0.220 117 D C 0.325 176.586 176.300 -0.064 0.000 1.267 117 D CA -0.526 53.459 54.000 -0.025 0.000 0.884 117 D CB 1.472 42.275 40.800 0.004 0.000 1.667 117 D HN -0.097 nan 8.370 nan 0.000 0.536 118 E N 1.971 122.134 120.200 -0.061 0.000 2.318 118 E HA 0.047 4.365 4.350 -0.054 0.000 0.193 118 E C 0.117 176.663 176.600 -0.091 0.000 0.998 118 E CA 0.574 56.919 56.400 -0.091 0.000 0.859 118 E CB 0.188 29.847 29.700 -0.067 0.000 0.812 118 E HN 0.426 nan 8.360 nan 0.000 0.492 119 N N -0.059 118.612 118.700 -0.047 0.000 2.328 119 N HA 0.040 4.748 4.740 -0.054 0.000 0.247 119 N C -0.151 175.365 175.510 0.010 0.000 1.165 119 N CA -0.086 52.950 53.050 -0.023 0.000 0.873 119 N CB 1.393 39.879 38.487 -0.002 0.000 1.125 119 N HN -0.143 nan 8.380 nan 0.000 0.513 120 V N 1.629 121.548 119.914 0.008 0.000 2.694 120 V HA 0.104 4.192 4.120 -0.054 0.000 0.306 120 V C -2.033 174.158 176.094 0.162 0.000 1.054 120 V CA -1.408 60.946 62.300 0.091 0.000 1.161 120 V CB 0.601 32.484 31.823 0.100 0.000 0.916 120 V HN 0.179 nan 8.190 nan 0.000 0.490 121 P HA 0.160 nan 4.420 nan 0.000 0.260 121 P C -1.193 176.290 177.300 0.305 0.000 1.185 121 P CA 0.673 63.874 63.100 0.169 0.000 0.763 121 P CB -0.040 31.712 31.700 0.087 0.000 0.776 122 F N 4.142 124.129 119.950 0.063 0.000 2.635 122 F HA 0.500 4.993 4.527 -0.058 0.000 0.314 122 F C -2.111 173.729 175.800 0.066 0.000 1.119 122 F CA -0.764 57.279 58.000 0.071 0.000 1.000 122 F CB 1.221 40.232 39.000 0.019 0.000 1.278 122 F HN 0.043 nan 8.300 nan 0.000 0.446 123 L N 5.993 127.207 121.223 -0.016 0.000 2.401 123 L HA 0.541 4.849 4.340 -0.054 0.000 0.266 123 L C -1.473 175.415 176.870 0.031 0.000 0.991 123 L CA -1.320 53.575 54.840 0.092 0.000 0.818 123 L CB 2.136 44.169 42.059 -0.044 0.000 1.321 123 L HN 0.627 nan 8.230 nan 0.000 0.413 124 L N 4.213 125.639 121.223 0.339 0.000 2.265 124 L HA 0.501 4.809 4.340 -0.054 0.000 0.288 124 L C -0.818 176.256 176.870 0.340 0.000 1.058 124 L CA -0.015 55.110 54.840 0.474 0.000 0.809 124 L CB 1.439 43.927 42.059 0.716 0.000 1.179 124 L HN 0.243 nan 8.230 nan 0.000 0.429 125 V N 4.842 124.863 119.914 0.178 0.000 2.409 125 V HA 0.590 4.677 4.120 -0.054 0.000 0.291 125 V C 0.582 176.482 176.094 -0.323 0.000 1.020 125 V CA -0.449 61.799 62.300 -0.086 0.000 0.848 125 V CB 1.381 33.090 31.823 -0.190 0.000 0.990 125 V HN 0.897 nan 8.190 nan 0.000 0.430 126 G N 3.773 112.297 108.800 -0.460 0.000 2.475 126 G HA2 0.259 4.187 3.960 -0.054 0.000 0.322 126 G HA3 0.259 4.187 3.960 -0.054 0.000 0.322 126 G C -0.212 174.389 174.900 -0.498 0.000 1.044 126 G CA -0.354 44.185 45.100 -0.935 0.000 1.047 126 G HN 0.664 nan 8.290 nan 0.000 0.436 127 N N 1.689 120.130 118.700 -0.432 0.000 2.434 127 N HA 0.198 4.905 4.740 -0.054 0.000 0.266 127 N C 0.130 175.559 175.510 -0.135 0.000 1.223 127 N CA -0.467 52.454 53.050 -0.214 0.000 0.972 127 N CB 0.390 38.794 38.487 -0.139 0.000 1.207 127 N HN 0.438 nan 8.380 nan 0.000 0.525 128 K N -0.442 119.907 120.400 -0.085 0.000 3.251 128 K HA -0.134 4.154 4.320 -0.054 0.000 0.282 128 K C 0.849 177.415 176.600 -0.057 0.000 1.201 128 K CA 0.638 56.892 56.287 -0.054 0.000 0.827 128 K CB -2.053 30.437 32.500 -0.017 0.000 1.286 128 K HN 0.703 nan 8.250 nan 0.000 0.503 129 S N 0.264 115.919 115.700 -0.076 0.000 2.500 129 S HA -0.157 4.281 4.470 -0.054 0.000 0.239 129 S C 1.407 175.975 174.600 -0.052 0.000 0.989 129 S CA 1.277 59.441 58.200 -0.060 0.000 0.951 129 S CB -0.137 63.018 63.200 -0.075 0.000 0.759 129 S HN 0.492 nan 8.310 nan 0.000 0.523 130 D N 1.489 121.850 120.400 -0.065 0.000 2.317 130 D HA -0.058 4.549 4.640 -0.054 0.000 0.211 130 D C 0.990 177.266 176.300 -0.041 0.000 0.966 130 D CA 0.346 54.309 54.000 -0.063 0.000 0.876 130 D CB -0.282 40.461 40.800 -0.095 0.000 0.927 130 D HN 0.467 nan 8.370 nan 0.000 0.519 131 L N 1.352 122.557 121.223 -0.030 0.000 2.990 131 L HA 0.166 4.474 4.340 -0.054 0.000 0.231 131 L C 1.631 178.498 176.870 -0.005 0.000 1.341 131 L CA -0.359 54.474 54.840 -0.012 0.000 1.208 131 L CB 0.342 42.400 42.059 -0.001 0.000 1.571 131 L HN -0.168 nan 8.230 nan 0.000 0.453 132 E N 1.076 121.270 120.200 -0.010 0.000 2.097 132 E HA -0.258 4.059 4.350 -0.054 0.000 0.196 132 E C 1.343 177.942 176.600 -0.001 0.000 1.000 132 E CA 1.690 58.087 56.400 -0.005 0.000 0.804 132 E CB 0.154 29.848 29.700 -0.009 0.000 0.740 132 E HN 0.407 nan 8.360 nan 0.000 0.454 133 D N -0.369 120.031 120.400 -0.001 0.000 2.378 133 D HA -0.076 4.532 4.640 -0.054 0.000 0.222 133 D C 0.764 177.067 176.300 0.005 0.000 0.980 133 D CA 0.680 54.681 54.000 0.001 0.000 0.907 133 D CB 0.119 40.920 40.800 0.001 0.000 0.899 133 D HN 0.243 nan 8.370 nan 0.000 0.527 134 K N 0.354 120.758 120.400 0.008 0.000 2.438 134 K HA 0.104 4.392 4.320 -0.054 0.000 0.205 134 K C 0.556 177.167 176.600 0.017 0.000 1.033 134 K CA -0.428 55.866 56.287 0.013 0.000 1.089 134 K CB 1.386 33.895 32.500 0.016 0.000 0.857 134 K HN -0.049 nan 8.250 nan 0.000 0.522 135 R N 1.599 122.107 120.500 0.014 0.000 2.538 135 R HA -0.052 4.256 4.340 -0.054 0.000 0.282 135 R C 0.538 176.845 176.300 0.012 0.000 1.009 135 R CA 0.854 56.965 56.100 0.018 0.000 1.063 135 R CB 0.470 30.777 30.300 0.011 0.000 0.945 135 R HN 0.195 nan 8.270 nan 0.000 0.414 136 Q N 2.211 122.022 119.800 0.018 0.000 2.322 136 Q HA 0.162 4.470 4.340 -0.054 0.000 0.250 136 Q C -0.570 175.405 176.000 -0.042 0.000 0.853 136 Q CA 0.076 55.880 55.803 0.002 0.000 0.951 136 Q CB 1.426 30.180 28.738 0.026 0.000 1.114 136 Q HN 0.399 nan 8.270 nan 0.000 0.523 137 V N 1.997 121.879 119.914 -0.053 0.000 2.417 137 V HA 0.271 4.359 4.120 -0.054 0.000 0.291 137 V C 0.060 176.062 176.094 -0.153 0.000 1.024 137 V CA -0.720 61.459 62.300 -0.201 0.000 0.861 137 V CB 1.571 33.209 31.823 -0.307 0.000 0.985 137 V HN 0.208 nan 8.190 nan 0.000 0.436 138 S N 3.800 119.375 115.700 -0.208 0.000 2.601 138 S HA 0.361 4.798 4.470 -0.054 0.000 0.271 138 S C 1.052 175.571 174.600 -0.135 0.000 1.305 138 S CA -0.525 57.598 58.200 -0.129 0.000 1.022 138 S CB 1.661 64.791 63.200 -0.115 0.000 0.940 138 S HN 0.361 nan 8.310 nan 0.000 0.525 139 V N 2.386 122.281 119.914 -0.033 0.000 2.287 139 V HA -0.188 3.900 4.120 -0.054 0.000 0.248 139 V C 2.636 178.689 176.094 -0.068 0.000 1.053 139 V CA 2.364 64.686 62.300 0.036 0.000 1.027 139 V CB -1.340 30.538 31.823 0.093 0.000 0.646 139 V HN 0.958 nan 8.190 nan 0.000 0.447 140 E N 0.097 120.255 120.200 -0.071 0.000 2.049 140 E HA -0.326 3.992 4.350 -0.054 0.000 0.198 140 E C 2.250 178.763 176.600 -0.146 0.000 1.007 140 E CA 1.739 58.089 56.400 -0.084 0.000 0.809 140 E CB -0.259 29.402 29.700 -0.066 0.000 0.749 140 E HN 0.728 nan 8.360 nan 0.000 0.450 141 E N 0.623 120.705 120.200 -0.197 0.000 2.058 141 E HA -0.242 4.075 4.350 -0.054 0.000 0.194 141 E C 2.070 178.494 176.600 -0.292 0.000 0.997 141 E CA 1.228 57.484 56.400 -0.241 0.000 0.801 141 E CB -0.097 29.406 29.700 -0.328 0.000 0.746 141 E HN 0.256 nan 8.360 nan 0.000 0.450 142 A N 1.028 123.549 122.820 -0.497 0.000 1.898 142 A HA -0.172 4.116 4.320 -0.054 0.000 0.216 142 A C 2.095 179.337 177.584 -0.570 0.000 1.181 142 A CA 1.588 53.279 52.037 -0.576 0.000 0.620 142 A CB -0.432 17.988 19.000 -0.967 0.000 0.819 142 A HN 0.192 nan 8.150 nan 0.000 0.442 143 K N 0.034 120.147 120.400 -0.478 0.000 2.057 143 K HA -0.157 4.131 4.320 -0.054 0.000 0.207 143 K C 1.867 178.386 176.600 -0.136 0.000 1.049 143 K CA 1.609 57.784 56.287 -0.187 0.000 0.931 143 K CB -0.275 32.211 32.500 -0.023 0.000 0.714 143 K HN 0.595 nan 8.250 nan 0.000 0.440 144 N N 0.286 118.895 118.700 -0.153 0.000 2.120 144 N HA -0.197 4.510 4.740 -0.054 0.000 0.188 144 N C 2.005 177.391 175.510 -0.206 0.000 1.024 144 N CA 0.960 53.929 53.050 -0.136 0.000 0.852 144 N CB -0.081 38.336 38.487 -0.116 0.000 1.003 144 N HN 0.232 nan 8.380 nan 0.000 0.424 145 R N 1.169 121.496 120.500 -0.288 0.000 2.092 145 R HA -0.048 4.260 4.340 -0.054 0.000 0.231 145 R C 2.158 178.046 176.300 -0.685 0.000 1.119 145 R CA 1.278 57.038 56.100 -0.567 0.000 0.970 145 R CB -0.113 29.791 30.300 -0.659 0.000 0.864 145 R HN 0.118 nan 8.270 nan 0.000 0.440 146 A N 1.026 123.642 122.820 -0.340 0.000 1.930 146 A HA -0.127 4.160 4.320 -0.054 0.000 0.217 146 A C 1.866 179.447 177.584 -0.004 0.000 1.175 146 A CA 1.317 53.315 52.037 -0.065 0.000 0.627 146 A CB -0.324 18.753 19.000 0.128 0.000 0.815 146 A HN 0.333 nan 8.150 nan 0.000 0.443 147 E N 0.368 120.539 120.200 -0.050 0.000 2.077 147 E HA -0.242 4.076 4.350 -0.054 0.000 0.193 147 E C 2.248 178.842 176.600 -0.010 0.000 0.989 147 E CA 1.676 58.069 56.400 -0.010 0.000 0.800 147 E CB -0.558 29.127 29.700 -0.025 0.000 0.746 147 E HN 0.985 nan 8.360 nan 0.000 0.452 148 Q N -0.927 118.825 119.800 -0.081 0.000 2.369 148 Q HA -0.105 4.202 4.340 -0.054 0.000 0.206 148 Q C 1.207 177.287 176.000 0.134 0.000 0.963 148 Q CA 0.741 56.528 55.803 -0.028 0.000 0.894 148 Q CB -0.183 28.498 28.738 -0.096 0.000 0.965 148 Q HN 0.219 nan 8.270 nan 0.000 0.475 149 W N 1.269 122.534 121.300 -0.059 0.000 3.211 149 W HA 0.252 4.891 4.660 -0.034 0.000 0.292 149 W C 0.201 176.664 176.519 -0.094 0.000 1.268 149 W CA -0.496 56.782 57.345 -0.113 0.000 1.702 149 W CB -0.332 29.028 29.460 -0.167 0.000 1.092 149 W HN 0.311 nan 8.180 nan 0.000 0.643 150 N N 0.445 119.243 118.700 0.165 0.000 2.738 150 N HA -0.186 4.521 4.740 -0.054 0.000 0.249 150 N C -0.910 174.672 175.510 0.120 0.000 1.047 150 N CA 1.172 54.284 53.050 0.103 0.000 0.707 150 N CB -1.232 37.292 38.487 0.062 0.000 0.937 150 N HN -0.009 nan 8.380 nan 0.000 0.545 151 V N -3.029 116.992 119.914 0.178 0.000 3.160 151 V HA 0.719 4.807 4.120 -0.054 0.000 0.310 151 V C 0.168 176.397 176.094 0.225 0.000 1.181 151 V CA -1.330 61.102 62.300 0.219 0.000 1.047 151 V CB 2.036 34.065 31.823 0.343 0.000 1.068 151 V HN 0.149 nan 8.190 nan 0.000 0.441 152 N N 0.785 119.614 118.700 0.215 0.000 2.515 152 N HA 0.393 5.100 4.740 -0.054 0.000 0.279 152 N C -1.396 174.278 175.510 0.273 0.000 1.164 152 N CA -0.061 53.105 53.050 0.194 0.000 0.982 152 N CB 1.591 40.150 38.487 0.120 0.000 1.170 152 N HN 0.979 nan 8.380 nan 0.000 0.474 153 Y N 0.414 120.780 120.300 0.109 0.000 2.364 153 Y HA 0.509 5.030 4.550 -0.048 0.000 0.340 153 Y C -0.873 175.066 175.900 0.065 0.000 0.975 153 Y CA -0.789 57.382 58.100 0.118 0.000 1.089 153 Y CB 1.164 39.699 38.460 0.124 0.000 1.192 153 Y HN 0.206 nan 8.280 nan 0.000 0.454 154 V N 6.603 126.160 119.914 -0.594 0.000 2.686 154 V HA 0.429 4.516 4.120 -0.054 0.000 0.306 154 V C -1.348 174.329 176.094 -0.694 0.000 1.065 154 V CA -0.457 61.513 62.300 -0.549 0.000 0.894 154 V CB 2.024 33.699 31.823 -0.247 0.000 1.004 154 V HN 0.898 nan 8.190 nan 0.000 0.424 155 E N 4.037 123.897 120.200 -0.567 0.000 2.197 155 E HA 0.587 4.904 4.350 -0.054 0.000 0.281 155 E C -0.477 175.980 176.600 -0.238 0.000 0.995 155 E CA -0.372 55.793 56.400 -0.391 0.000 0.808 155 E CB 1.986 31.536 29.700 -0.249 0.000 1.093 155 E HN 0.899 nan 8.360 nan 0.000 0.394 156 T N -1.079 113.353 114.554 -0.204 0.000 2.907 156 T HA 0.537 4.854 4.350 -0.054 0.000 0.290 156 T C -0.392 174.240 174.700 -0.114 0.000 1.066 156 T CA -0.957 61.060 62.100 -0.138 0.000 1.012 156 T CB 1.844 70.636 68.868 -0.127 0.000 1.184 156 T HN 0.223 nan 8.240 nan 0.000 0.522 157 S N -0.469 115.177 115.700 -0.090 0.000 2.779 157 S HA 0.582 5.020 4.470 -0.054 0.000 0.293 157 S C 1.021 175.561 174.600 -0.100 0.000 1.150 157 S CA -0.197 57.939 58.200 -0.106 0.000 1.057 157 S CB 0.604 63.728 63.200 -0.126 0.000 1.021 157 S HN 1.123 nan 8.310 nan 0.000 0.485 158 A N 4.795 127.573 122.820 -0.070 0.000 2.067 158 A HA 0.009 4.296 4.320 -0.054 0.000 0.219 158 A C 1.966 179.418 177.584 -0.221 0.000 1.158 158 A CA 1.432 53.471 52.037 0.004 0.000 0.661 158 A CB -0.319 18.793 19.000 0.188 0.000 0.801 158 A HN 0.806 nan 8.150 nan 0.000 0.452 159 K N -0.290 119.749 120.400 -0.603 0.000 2.007 159 K HA -0.113 4.174 4.320 -0.054 0.000 0.206 159 K C 1.945 178.252 176.600 -0.490 0.000 1.047 159 K CA 1.831 57.441 56.287 -1.128 0.000 0.937 159 K CB -0.207 31.651 32.500 -1.069 0.000 0.718 159 K HN 0.538 nan 8.250 nan 0.000 0.438 160 T N -2.506 111.877 114.554 -0.285 0.000 3.081 160 T HA 0.160 4.477 4.350 -0.054 0.000 0.250 160 T C 0.868 175.512 174.700 -0.093 0.000 1.100 160 T CA 0.076 62.084 62.100 -0.155 0.000 1.038 160 T CB 0.158 68.954 68.868 -0.119 0.000 0.962 160 T HN 0.404 nan 8.240 nan 0.000 0.516 161 R N -0.200 120.250 120.500 -0.083 0.000 3.892 161 R HA -0.136 4.171 4.340 -0.054 0.000 0.441 161 R C 0.239 176.532 176.300 -0.013 0.000 1.052 161 R CA 0.401 56.489 56.100 -0.020 0.000 1.190 161 R CB -2.137 28.162 30.300 -0.002 0.000 1.808 161 R HN 0.674 nan 8.270 nan 0.000 0.538 162 A N 1.609 124.404 122.820 -0.042 0.000 2.548 162 A HA 0.175 4.463 4.320 -0.054 0.000 0.247 162 A C 0.956 178.520 177.584 -0.032 0.000 1.067 162 A CA 0.872 52.884 52.037 -0.041 0.000 0.757 162 A CB 0.033 18.997 19.000 -0.060 0.000 0.996 162 A HN 0.564 nan 8.150 nan 0.000 0.504 163 N N 0.785 119.474 118.700 -0.019 0.000 2.732 163 N HA -0.198 4.509 4.740 -0.054 0.000 0.250 163 N C 0.981 176.510 175.510 0.031 0.000 1.097 163 N CA 1.184 54.226 53.050 -0.013 0.000 0.812 163 N CB -1.639 36.809 38.487 -0.064 0.000 1.148 163 N HN 0.480 nan 8.380 nan 0.000 0.572 164 V N 0.605 120.570 119.914 0.084 0.000 2.261 164 V HA -0.227 3.861 4.120 -0.054 0.000 0.246 164 V C 1.977 178.291 176.094 0.366 0.000 1.047 164 V CA 2.237 64.656 62.300 0.200 0.000 1.015 164 V CB -0.249 31.710 31.823 0.226 0.000 0.642 164 V HN 0.246 nan 8.190 nan 0.000 0.446 165 D N -0.292 120.326 120.400 0.363 0.000 2.117 165 D HA -0.178 4.429 4.640 -0.054 0.000 0.197 165 D C 2.156 178.722 176.300 0.444 0.000 0.987 165 D CA 1.411 55.735 54.000 0.539 0.000 0.829 165 D CB -0.232 40.757 40.800 0.315 0.000 0.961 165 D HN 0.442 nan 8.370 nan 0.000 0.460 166 K N 0.918 121.441 120.400 0.205 0.000 2.044 166 K HA -0.171 4.117 4.320 -0.054 0.000 0.210 166 K C 2.105 178.760 176.600 0.093 0.000 1.049 166 K CA 1.825 58.186 56.287 0.123 0.000 0.927 166 K CB -0.029 32.490 32.500 0.031 0.000 0.713 166 K HN 0.137 nan 8.250 nan 0.000 0.443 167 V N -1.452 118.464 119.914 0.002 0.000 2.358 167 V HA -0.166 3.922 4.120 -0.054 0.000 0.246 167 V C 2.028 177.969 176.094 -0.255 0.000 1.047 167 V CA 1.441 63.638 62.300 -0.172 0.000 1.035 167 V CB -0.974 30.650 31.823 -0.332 0.000 0.658 167 V HN 0.151 nan 8.190 nan 0.000 0.452 168 F N 0.018 119.864 119.950 -0.173 0.000 2.163 168 F HA 0.143 4.639 4.527 -0.052 0.000 0.297 168 F C 2.139 177.781 175.800 -0.264 0.000 1.094 168 F CA 1.793 59.559 58.000 -0.390 0.000 1.290 168 F CB -0.680 37.725 39.000 -0.992 0.000 1.017 168 F HN 0.074 nan 8.300 nan 0.000 0.483 169 F N 0.507 120.504 119.950 0.078 0.000 2.146 169 F HA -0.171 4.323 4.527 -0.055 0.000 0.298 169 F C 2.140 177.940 175.800 0.000 0.000 1.096 169 F CA 1.289 59.329 58.000 0.065 0.000 1.275 169 F CB -0.554 38.504 39.000 0.097 0.000 1.008 169 F HN -0.122 nan 8.300 nan 0.000 0.480 170 D N 0.109 120.597 120.400 0.148 0.000 2.144 170 D HA -0.166 4.441 4.640 -0.054 0.000 0.199 170 D C 2.415 178.709 176.300 -0.010 0.000 0.984 170 D CA 0.830 54.864 54.000 0.057 0.000 0.834 170 D CB -0.429 40.387 40.800 0.027 0.000 0.955 170 D HN 0.200 nan 8.370 nan 0.000 0.465 171 L N -0.044 121.139 121.223 -0.066 0.000 2.056 171 L HA -0.114 4.194 4.340 -0.054 0.000 0.207 171 L C 2.246 179.041 176.870 -0.125 0.000 1.078 171 L CA 0.861 55.639 54.840 -0.104 0.000 0.749 171 L CB -0.137 41.815 42.059 -0.179 0.000 0.901 171 L HN 0.091 nan 8.230 nan 0.000 0.433 172 M N -0.990 118.520 119.600 -0.151 0.000 2.108 172 M HA -0.253 4.194 4.480 -0.054 0.000 0.261 172 M C 2.298 178.422 176.300 -0.293 0.000 1.066 172 M CA 1.715 56.856 55.300 -0.265 0.000 1.107 172 M CB -0.387 32.077 32.600 -0.227 0.000 1.356 172 M HN 0.207 nan 8.290 nan 0.000 0.406 173 R N -0.171 120.256 120.500 -0.123 0.000 2.096 173 R HA -0.112 4.195 4.340 -0.054 0.000 0.235 173 R C 2.045 178.299 176.300 -0.077 0.000 1.127 173 R CA 0.920 56.975 56.100 -0.075 0.000 0.968 173 R CB -0.265 30.040 30.300 0.008 0.000 0.861 173 R HN 0.374 nan 8.270 nan 0.000 0.440 174 E N 0.791 120.954 120.200 -0.062 0.000 2.106 174 E HA -0.124 4.194 4.350 -0.054 0.000 0.192 174 E C 2.061 178.629 176.600 -0.054 0.000 0.984 174 E CA 0.940 57.322 56.400 -0.031 0.000 0.806 174 E CB -0.082 29.618 29.700 0.001 0.000 0.750 174 E HN 0.373 nan 8.360 nan 0.000 0.458 175 I N 0.956 121.455 120.570 -0.118 0.000 2.202 175 I HA -0.233 3.905 4.170 -0.054 0.000 0.242 175 I C 2.792 178.831 176.117 -0.130 0.000 1.091 175 I CA 0.919 62.146 61.300 -0.122 0.000 1.368 175 I CB -0.285 37.602 38.000 -0.187 0.000 1.058 175 I HN 0.023 nan 8.210 nan 0.000 0.410 176 R N 1.740 122.089 120.500 -0.253 0.000 2.096 176 R HA -0.163 4.144 4.340 -0.054 0.000 0.235 176 R C 2.192 178.479 176.300 -0.022 0.000 1.127 176 R CA 1.689 57.716 56.100 -0.121 0.000 0.968 176 R CB -0.243 29.968 30.300 -0.150 0.000 0.861 176 R HN 0.345 nan 8.270 nan 0.000 0.440 177 A N 1.361 124.164 122.820 -0.029 0.000 1.898 177 A HA -0.179 4.108 4.320 -0.054 0.000 0.216 177 A C 2.254 179.845 177.584 0.011 0.000 1.181 177 A CA 1.436 53.473 52.037 0.000 0.000 0.620 177 A CB -0.509 18.492 19.000 0.002 0.000 0.819 177 A HN 0.438 nan 8.150 nan 0.000 0.442 178 R N 0.122 120.628 120.500 0.009 0.000 2.081 178 R HA -0.113 4.195 4.340 -0.054 0.000 0.235 178 R C 2.007 178.324 176.300 0.029 0.000 1.131 178 R CA 1.993 58.106 56.100 0.022 0.000 0.960 178 R CB -0.298 30.018 30.300 0.027 0.000 0.856 178 R HN 0.486 nan 8.270 nan 0.000 0.436 179 K N -0.317 120.105 120.400 0.035 0.000 2.097 179 K HA -0.156 4.131 4.320 -0.054 0.000 0.206 179 K C 2.086 178.711 176.600 0.041 0.000 1.049 179 K CA 1.741 58.057 56.287 0.048 0.000 0.933 179 K CB -0.177 32.369 32.500 0.076 0.000 0.717 179 K HN 0.122 nan 8.250 nan 0.000 0.442 180 M N 1.487 121.109 119.600 0.037 0.000 2.108 180 M HA -0.218 4.230 4.480 -0.054 0.000 0.261 180 M C 1.764 178.080 176.300 0.027 0.000 1.066 180 M CA 1.889 57.208 55.300 0.033 0.000 1.107 180 M CB -0.030 32.588 32.600 0.029 0.000 1.356 180 M HN 0.160 nan 8.290 nan 0.000 0.406 181 E N -1.940 118.275 120.200 0.025 0.000 2.190 181 E HA -0.065 4.253 4.350 -0.054 0.000 0.191 181 E C 1.258 177.871 176.600 0.022 0.000 0.978 181 E CA 1.122 57.535 56.400 0.022 0.000 0.839 181 E CB -0.764 28.948 29.700 0.020 0.000 0.787 181 E HN 0.347 nan 8.360 nan 0.000 0.473 182 D N 0.296 120.711 120.400 0.025 0.000 2.378 182 D HA 0.066 4.673 4.640 -0.054 0.000 0.222 182 D C -0.095 176.219 176.300 0.024 0.000 0.980 182 D CA 0.505 54.520 54.000 0.025 0.000 0.907 182 D CB 0.166 40.983 40.800 0.030 0.000 0.899 182 D HN 0.085 nan 8.370 nan 0.000 0.527 183 S N 0.000 115.714 115.700 0.024 0.000 2.498 183 S HA 0.000 4.438 4.470 -0.054 0.000 0.327 183 S CA 0.000 58.213 58.200 0.022 0.000 1.107 183 S CB 0.000 63.214 63.200 0.024 0.000 0.593 183 S HN 0.000 nan 8.310 nan 0.000 0.517