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 1zc4_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 -0.011 0.000 0.593 12 L N 2.047 123.251 121.223 -0.033 0.000 2.399 12 L HA 0.813 5.119 4.340 -0.058 0.000 0.265 12 L C 1.038 177.857 176.870 -0.084 0.000 1.089 12 L CA -0.875 53.937 54.840 -0.047 0.000 0.802 12 L CB 0.740 42.772 42.059 -0.046 0.000 1.180 12 L HN 0.443 nan 8.230 nan 0.000 0.454 13 A N 1.640 124.390 122.820 -0.117 0.000 2.483 13 A HA 0.400 4.685 4.320 -0.058 0.000 0.238 13 A C -0.593 176.785 177.584 -0.343 0.000 1.070 13 A CA -0.034 51.876 52.037 -0.213 0.000 0.770 13 A CB 0.263 19.122 19.000 -0.234 0.000 1.008 13 A HN 0.532 nan 8.150 nan 0.000 0.497 14 L N 3.119 124.131 121.223 -0.351 0.000 2.372 14 L HA 0.428 4.733 4.340 -0.058 0.000 0.273 14 L C -1.110 175.596 176.870 -0.274 0.000 0.989 14 L CA -0.184 54.486 54.840 -0.283 0.000 0.841 14 L CB 1.113 43.098 42.059 -0.124 0.000 1.225 14 L HN 0.703 nan 8.230 nan 0.000 0.414 15 H N 4.533 123.580 119.070 -0.038 0.000 2.556 15 H HA 0.361 4.883 4.556 -0.057 0.000 0.310 15 H C -0.634 174.652 175.328 -0.070 0.000 1.057 15 H CA -0.484 55.532 56.048 -0.054 0.000 1.264 15 H CB 0.914 30.637 29.762 -0.064 0.000 1.404 15 H HN 0.476 nan 8.280 nan 0.000 0.462 16 K N 3.122 123.543 120.400 0.035 0.000 2.267 16 K HA 0.347 4.632 4.320 -0.058 0.000 0.282 16 K C -0.309 176.219 176.600 -0.121 0.000 1.078 16 K CA -0.448 55.816 56.287 -0.038 0.000 0.903 16 K CB 1.322 33.798 32.500 -0.041 0.000 1.111 16 K HN 0.189 nan 8.250 nan 0.000 0.475 17 V N 4.741 124.582 119.914 -0.121 0.000 2.532 17 V HA 0.379 4.464 4.120 -0.058 0.000 0.295 17 V C 0.027 175.988 176.094 -0.221 0.000 1.041 17 V CA -0.869 61.313 62.300 -0.197 0.000 0.926 17 V CB 1.424 33.185 31.823 -0.104 0.000 0.992 17 V HN 0.609 nan 8.190 nan 0.000 0.457 18 I N 4.939 125.286 120.570 -0.371 0.000 2.436 18 I HA 0.431 4.566 4.170 -0.058 0.000 0.289 18 I C -0.310 175.706 176.117 -0.169 0.000 1.010 18 I CA -0.694 60.452 61.300 -0.256 0.000 1.098 18 I CB 1.929 39.725 38.000 -0.339 0.000 1.266 18 I HN 0.432 nan 8.210 nan 0.000 0.434 19 M N 6.380 125.931 119.600 -0.083 0.000 2.146 19 M HA 0.427 4.872 4.480 -0.058 0.000 0.357 19 M C -0.289 175.957 176.300 -0.089 0.000 1.261 19 M CA -0.519 54.727 55.300 -0.091 0.000 1.106 19 M CB 1.205 33.783 32.600 -0.037 0.000 1.612 19 M HN 0.178 nan 8.290 nan 0.000 0.470 20 V N 1.909 121.716 119.914 -0.177 0.000 2.789 20 V HA 1.009 5.094 4.120 -0.058 0.000 0.311 20 V C 0.218 176.047 176.094 -0.442 0.000 1.073 20 V CA -0.503 61.613 62.300 -0.306 0.000 0.921 20 V CB 2.151 33.739 31.823 -0.392 0.000 1.009 20 V HN 1.061 nan 8.190 nan 0.000 0.426 21 G N 2.021 110.423 108.800 -0.663 0.000 2.347 21 G HA2 0.376 4.301 3.960 -0.058 0.000 0.303 21 G HA3 0.376 4.301 3.960 -0.058 0.000 0.303 21 G C -0.799 174.039 174.900 -0.104 0.000 1.481 21 G CA -0.483 44.358 45.100 -0.432 0.000 0.914 21 G HN 0.678 nan 8.290 nan 0.000 0.638 22 S N -0.793 115.049 115.700 0.238 0.000 2.587 22 S HA 0.523 4.958 4.470 -0.058 0.000 0.260 22 S C 1.293 176.008 174.600 0.193 0.000 1.353 22 S CA 0.312 58.701 58.200 0.316 0.000 0.995 22 S CB 0.856 64.243 63.200 0.312 0.000 0.912 22 S HN 1.568 nan 8.310 nan 0.000 0.568 23 G N -0.612 108.305 108.800 0.195 0.000 2.491 23 G HA2 0.405 4.330 3.960 -0.058 0.000 0.238 23 G HA3 0.405 4.330 3.960 -0.058 0.000 0.238 23 G C 1.145 176.105 174.900 0.100 0.000 1.277 23 G CA -0.114 45.097 45.100 0.184 0.000 0.851 23 G HN 1.550 nan 8.290 nan 0.000 0.573 24 G N 0.107 108.929 108.800 0.036 0.000 2.196 24 G HA2 -0.311 3.614 3.960 -0.058 0.000 0.268 24 G HA3 -0.311 3.614 3.960 -0.058 0.000 0.268 24 G C 1.272 176.125 174.900 -0.077 0.000 0.975 24 G CA 0.728 45.693 45.100 -0.225 0.000 0.648 24 G HN 1.168 nan 8.290 nan 0.000 0.538 25 V N 0.114 120.044 119.914 0.026 0.000 2.913 25 V HA 0.347 4.433 4.120 -0.058 0.000 0.260 25 V C 2.219 178.331 176.094 0.030 0.000 1.098 25 V CA 2.807 65.138 62.300 0.052 0.000 1.121 25 V CB -0.212 31.669 31.823 0.095 0.000 0.714 25 V HN 2.116 nan 8.190 nan 0.000 0.487 26 G N -0.618 108.205 108.800 0.038 0.000 2.141 26 G HA2 -0.207 3.718 3.960 -0.058 0.000 0.164 26 G HA3 -0.207 3.718 3.960 -0.058 0.000 0.164 26 G C 0.664 175.601 174.900 0.062 0.000 1.009 26 G CA 0.374 45.511 45.100 0.061 0.000 0.677 26 G HN 0.426 nan 8.290 nan 0.000 0.508 27 K N 0.449 120.880 120.400 0.052 0.000 2.026 27 K HA -0.034 4.252 4.320 -0.058 0.000 0.208 27 K C 2.624 179.266 176.600 0.070 0.000 1.048 27 K CA 1.710 58.021 56.287 0.040 0.000 0.929 27 K CB -0.231 32.283 32.500 0.023 0.000 0.713 27 K HN 0.311 nan 8.250 nan 0.000 0.439 28 S N 0.951 116.703 115.700 0.087 0.000 2.356 28 S HA -0.141 4.294 4.470 -0.058 0.000 0.223 28 S C 2.178 176.822 174.600 0.074 0.000 1.032 28 S CA 1.182 59.433 58.200 0.084 0.000 1.005 28 S CB -0.289 62.979 63.200 0.112 0.000 0.867 28 S HN 0.438 nan 8.310 nan 0.000 0.449 29 A N 1.629 124.514 122.820 0.108 0.000 1.892 29 A HA -0.107 4.179 4.320 -0.058 0.000 0.218 29 A C 2.145 179.834 177.584 0.174 0.000 1.188 29 A CA 1.422 53.557 52.037 0.164 0.000 0.631 29 A CB -0.884 18.267 19.000 0.251 0.000 0.822 29 A HN 0.450 nan 8.150 nan 0.000 0.447 30 L N -0.963 120.351 121.223 0.151 0.000 2.017 30 L HA -0.184 4.122 4.340 -0.058 0.000 0.208 30 L C 2.878 179.868 176.870 0.200 0.000 1.073 30 L CA 1.884 56.843 54.840 0.198 0.000 0.745 30 L CB -1.003 41.160 42.059 0.173 0.000 0.894 30 L HN 0.374 nan 8.230 nan 0.000 0.432 31 T N 0.344 114.956 114.554 0.097 0.000 2.652 31 T HA -0.191 4.124 4.350 -0.058 0.000 0.267 31 T C 1.928 176.468 174.700 -0.267 0.000 1.039 31 T CA 1.404 63.422 62.100 -0.137 0.000 1.153 31 T CB -0.323 68.400 68.868 -0.241 0.000 0.863 31 T HN 0.195 nan 8.240 nan 0.000 0.428 32 L N 0.766 121.890 121.223 -0.165 0.000 2.141 32 L HA -0.090 4.215 4.340 -0.058 0.000 0.209 32 L C 2.811 179.668 176.870 -0.022 0.000 1.094 32 L CA 1.002 55.782 54.840 -0.099 0.000 0.763 32 L CB -0.483 41.613 42.059 0.062 0.000 0.908 32 L HN 0.233 nan 8.230 nan 0.000 0.437 33 Q N 0.213 120.043 119.800 0.050 0.000 2.123 33 Q HA -0.206 4.099 4.340 -0.058 0.000 0.199 33 Q C 2.005 178.004 176.000 -0.001 0.000 0.966 33 Q CA 1.665 57.517 55.803 0.082 0.000 0.845 33 Q CB -0.312 28.512 28.738 0.144 0.000 0.907 33 Q HN 0.447 nan 8.270 nan 0.000 0.439 34 F N -0.583 119.245 119.950 -0.205 0.000 2.163 34 F HA -0.084 4.408 4.527 -0.058 0.000 0.297 34 F C 1.693 177.249 175.800 -0.407 0.000 1.094 34 F CA 1.161 58.962 58.000 -0.332 0.000 1.290 34 F CB -0.030 38.524 39.000 -0.742 0.000 1.017 34 F HN 0.067 nan 8.300 nan 0.000 0.483 35 M N -0.729 118.561 119.600 -0.517 0.000 2.123 35 M HA -0.137 4.309 4.480 -0.058 0.000 0.263 35 M C 1.298 177.123 176.300 -0.791 0.000 1.069 35 M CA 1.794 56.593 55.300 -0.837 0.000 1.133 35 M CB -1.217 30.607 32.600 -1.294 0.000 1.356 35 M HN 0.261 nan 8.290 nan 0.000 0.415 36 Y N -1.231 118.980 120.300 -0.148 0.000 2.527 36 Y HA 0.249 4.764 4.550 -0.058 0.000 0.247 36 Y C 0.265 176.122 175.900 -0.070 0.000 1.138 36 Y CA -1.171 56.872 58.100 -0.095 0.000 1.228 36 Y CB 0.062 38.490 38.460 -0.052 0.000 1.252 36 Y HN 0.254 nan 8.280 nan 0.000 0.531 37 D N 1.457 121.870 120.400 0.022 0.000 2.907 37 D HA -0.182 4.423 4.640 -0.058 0.000 0.226 37 D C -0.454 175.900 176.300 0.089 0.000 1.141 37 D CA 0.917 54.935 54.000 0.030 0.000 0.779 37 D CB -0.704 40.102 40.800 0.010 0.000 1.095 37 D HN 0.534 nan 8.370 nan 0.000 0.430 38 E N -0.635 119.647 120.200 0.136 0.000 2.263 38 E HA 0.714 5.029 4.350 -0.058 0.000 0.264 38 E C -0.531 176.208 176.600 0.233 0.000 0.923 38 E CA -0.818 55.677 56.400 0.158 0.000 0.802 38 E CB 2.200 31.984 29.700 0.140 0.000 1.228 38 E HN 0.098 nan 8.360 nan 0.000 0.417 39 F N 1.685 121.660 119.950 0.041 0.000 2.651 39 F HA 0.339 4.832 4.527 -0.057 0.000 0.329 39 F C -1.797 174.025 175.800 0.036 0.000 1.186 39 F CA -0.720 57.303 58.000 0.039 0.000 1.046 39 F CB 1.086 40.104 39.000 0.030 0.000 1.296 39 F HN 0.252 nan 8.300 nan 0.000 0.497 40 V N 2.558 122.044 119.914 -0.714 0.000 2.680 40 V HA 0.600 4.686 4.120 -0.058 0.000 0.309 40 V C 0.426 176.061 176.094 -0.766 0.000 1.052 40 V CA -0.576 61.418 62.300 -0.510 0.000 0.908 40 V CB 1.857 33.545 31.823 -0.224 0.000 1.001 40 V HN 0.857 nan 8.190 nan 0.000 0.431 41 E N 1.936 121.902 120.200 -0.390 0.000 2.208 41 E HA -0.059 4.257 4.350 -0.058 0.000 0.193 41 E C 0.662 177.196 176.600 -0.110 0.000 0.988 41 E CA 0.930 57.201 56.400 -0.214 0.000 0.828 41 E CB -0.002 29.692 29.700 -0.009 0.000 0.763 41 E HN 0.986 nan 8.360 nan 0.000 0.478 42 D N -0.236 120.115 120.400 -0.081 0.000 2.345 42 D HA -0.113 4.492 4.640 -0.058 0.000 0.247 42 D C -0.397 175.946 176.300 0.071 0.000 1.108 42 D CA -0.439 53.565 54.000 0.006 0.000 0.894 42 D CB 0.497 41.300 40.800 0.005 0.000 1.203 42 D HN -0.027 nan 8.370 nan 0.000 0.430 43 Y N 1.671 121.950 120.300 -0.034 0.000 2.359 43 Y HA 0.153 4.670 4.550 -0.055 0.000 0.334 43 Y C -0.157 175.739 175.900 -0.007 0.000 1.058 43 Y CA -1.010 57.080 58.100 -0.015 0.000 1.244 43 Y CB 0.629 39.093 38.460 0.007 0.000 1.187 43 Y HN 0.376 nan 8.280 nan 0.000 0.510 44 E N 7.865 128.028 120.200 -0.061 0.000 2.331 44 E HA 0.360 4.675 4.350 -0.058 0.000 0.243 44 E C -3.061 173.359 176.600 -0.300 0.000 0.925 44 E CA -2.216 54.069 56.400 -0.193 0.000 0.760 44 E CB 0.832 30.503 29.700 -0.048 0.000 1.254 44 E HN 0.419 nan 8.360 nan 0.000 0.419 45 P HA 0.049 nan 4.420 nan 0.000 0.264 45 P C -0.592 176.646 177.300 -0.104 0.000 1.183 45 P CA 0.320 63.208 63.100 -0.354 0.000 0.763 45 P CB 0.608 32.111 31.700 -0.329 0.000 0.807 46 T N 2.964 117.514 114.554 -0.006 0.000 2.907 46 T HA 0.209 4.525 4.350 -0.058 0.000 0.284 46 T C 0.747 175.466 174.700 0.032 0.000 1.004 46 T CA -0.529 61.589 62.100 0.028 0.000 1.063 46 T CB 1.999 70.905 68.868 0.064 0.000 0.992 46 T HN 0.304 nan 8.240 nan 0.000 0.483 47 K N 0.985 121.403 120.400 0.029 0.000 2.253 47 K HA 0.571 4.856 4.320 -0.058 0.000 0.225 47 K C -0.168 176.450 176.600 0.031 0.000 1.037 47 K CA 0.194 56.509 56.287 0.047 0.000 0.928 47 K CB 0.287 32.814 32.500 0.045 0.000 1.057 47 K HN 0.704 nan 8.250 nan 0.000 0.462 48 A N 2.143 124.968 122.820 0.010 0.000 2.511 48 A HA 0.430 4.715 4.320 -0.058 0.000 0.292 48 A C -1.907 175.652 177.584 -0.043 0.000 1.045 48 A CA -0.787 51.221 52.037 -0.048 0.000 0.870 48 A CB 0.758 19.763 19.000 0.009 0.000 1.361 48 A HN 0.301 nan 8.150 nan 0.000 0.396 49 D N 1.145 121.510 120.400 -0.059 0.000 2.619 49 D HA 0.578 5.183 4.640 -0.058 0.000 0.241 49 D C -0.715 175.470 176.300 -0.191 0.000 1.087 49 D CA -0.129 53.783 54.000 -0.147 0.000 0.851 49 D CB 2.263 42.972 40.800 -0.151 0.000 1.474 49 D HN 0.386 nan 8.370 nan 0.000 0.478 50 S N 1.464 116.972 115.700 -0.320 0.000 2.454 50 S HA 0.601 5.036 4.470 -0.058 0.000 0.306 50 S C -1.523 172.842 174.600 -0.391 0.000 1.100 50 S CA -0.526 57.546 58.200 -0.213 0.000 1.087 50 S CB 0.345 63.481 63.200 -0.106 0.000 1.019 50 S HN 0.282 nan 8.310 nan 0.000 0.480 51 Y N 2.283 122.578 120.300 -0.009 0.000 2.462 51 Y HA 0.628 5.144 4.550 -0.057 0.000 0.346 51 Y C 0.288 176.172 175.900 -0.028 0.000 0.976 51 Y CA -0.890 57.203 58.100 -0.012 0.000 1.044 51 Y CB 1.811 40.244 38.460 -0.044 0.000 1.230 51 Y HN 0.655 nan 8.280 nan 0.000 0.455 52 R N 2.632 123.208 120.500 0.127 0.000 2.686 52 R HA 0.660 4.965 4.340 -0.058 0.000 0.283 52 R C -1.753 174.575 176.300 0.046 0.000 0.978 52 R CA -0.892 55.244 56.100 0.059 0.000 0.897 52 R CB 1.789 32.105 30.300 0.028 0.000 1.192 52 R HN 0.787 nan 8.270 nan 0.000 0.457 53 K N 2.722 123.135 120.400 0.021 0.000 2.557 53 K HA 0.261 4.546 4.320 -0.058 0.000 0.261 53 K C -1.502 175.095 176.600 -0.005 0.000 0.932 53 K CA -0.748 55.540 56.287 0.001 0.000 0.829 53 K CB 1.888 34.369 32.500 -0.031 0.000 1.358 53 K HN 0.466 nan 8.250 nan 0.000 0.430 54 K N 2.673 123.067 120.400 -0.009 0.000 2.258 54 K HA 0.307 4.592 4.320 -0.058 0.000 0.284 54 K C -0.229 176.371 176.600 -0.001 0.000 1.051 54 K CA -0.538 55.746 56.287 -0.005 0.000 0.923 54 K CB 1.175 33.674 32.500 -0.002 0.000 1.046 54 K HN 0.431 nan 8.250 nan 0.000 0.474 55 V N -0.485 119.441 119.914 0.019 0.000 3.158 55 V HA 0.575 4.660 4.120 -0.058 0.000 0.311 55 V C -0.709 175.447 176.094 0.102 0.000 1.181 55 V CA -1.054 61.284 62.300 0.062 0.000 1.054 55 V CB 1.979 33.834 31.823 0.054 0.000 1.085 55 V HN 0.298 nan 8.190 nan 0.000 0.446 56 V N 2.276 122.300 119.914 0.183 0.000 2.357 56 V HA 0.523 4.609 4.120 -0.058 0.000 0.284 56 V C -0.544 175.728 176.094 0.296 0.000 1.018 56 V CA -0.215 62.191 62.300 0.176 0.000 0.841 56 V CB 1.053 32.951 31.823 0.125 0.000 0.991 56 V HN 0.779 nan 8.190 nan 0.000 0.437 57 L N 5.154 126.519 121.223 0.236 0.000 2.301 57 L HA 0.613 4.918 4.340 -0.058 0.000 0.278 57 L C -0.070 176.907 176.870 0.180 0.000 1.022 57 L CA 0.210 55.220 54.840 0.284 0.000 0.854 57 L CB 0.482 42.678 42.059 0.227 0.000 1.226 57 L HN 0.712 nan 8.230 nan 0.000 0.429 58 D N 4.821 125.313 120.400 0.153 0.000 2.803 58 D HA -0.195 4.410 4.640 -0.058 0.000 0.233 58 D C 1.148 177.491 176.300 0.072 0.000 1.182 58 D CA 1.407 55.462 54.000 0.090 0.000 0.726 58 D CB -0.937 39.913 40.800 0.082 0.000 0.987 58 D HN 1.170 nan 8.370 nan 0.000 0.412 59 G N 0.295 109.134 108.800 0.066 0.000 2.184 59 G HA2 -0.357 3.568 3.960 -0.058 0.000 0.264 59 G HA3 -0.357 3.568 3.960 -0.058 0.000 0.264 59 G C 0.152 175.084 174.900 0.054 0.000 0.975 59 G CA 0.781 45.911 45.100 0.051 0.000 0.642 59 G HN 0.676 nan 8.290 nan 0.000 0.536 60 E N 0.358 120.601 120.200 0.071 0.000 2.222 60 E HA 0.508 4.823 4.350 -0.058 0.000 0.267 60 E C -0.358 176.282 176.600 0.067 0.000 0.884 60 E CA -0.749 55.688 56.400 0.063 0.000 0.764 60 E CB 0.997 30.737 29.700 0.066 0.000 1.169 60 E HN 0.351 nan 8.360 nan 0.000 0.413 61 E N 2.628 122.854 120.200 0.044 0.000 2.257 61 E HA 0.239 4.554 4.350 -0.058 0.000 0.278 61 E C -0.376 176.234 176.600 0.017 0.000 1.049 61 E CA -0.301 56.120 56.400 0.034 0.000 0.876 61 E CB 1.272 30.985 29.700 0.020 0.000 1.035 61 E HN 0.370 nan 8.360 nan 0.000 0.419 62 V N 0.255 120.176 119.914 0.012 0.000 3.160 62 V HA 0.480 4.565 4.120 -0.058 0.000 0.310 62 V C -1.004 175.061 176.094 -0.048 0.000 1.181 62 V CA -1.070 61.206 62.300 -0.039 0.000 1.047 62 V CB 2.166 33.968 31.823 -0.033 0.000 1.068 62 V HN 0.553 nan 8.190 nan 0.000 0.441 63 Q N 1.104 120.843 119.800 -0.102 0.000 2.337 63 Q HA 0.648 4.954 4.340 -0.058 0.000 0.266 63 Q C -1.259 174.695 176.000 -0.077 0.000 1.023 63 Q CA -0.582 55.179 55.803 -0.070 0.000 0.829 63 Q CB 2.940 31.641 28.738 -0.062 0.000 1.306 63 Q HN 0.853 nan 8.270 nan 0.000 0.449 64 I N 1.961 122.514 120.570 -0.028 0.000 2.404 64 I HA 0.327 4.462 4.170 -0.058 0.000 0.293 64 I C -1.192 174.918 176.117 -0.012 0.000 0.992 64 I CA -0.382 60.909 61.300 -0.016 0.000 1.149 64 I CB 1.085 39.063 38.000 -0.037 0.000 1.315 64 I HN 0.592 nan 8.210 nan 0.000 0.446 65 D N 8.550 128.944 120.400 -0.011 0.000 2.278 65 D HA 0.420 5.025 4.640 -0.058 0.000 0.245 65 D C -1.055 175.246 176.300 0.002 0.000 1.052 65 D CA -0.358 53.644 54.000 0.003 0.000 0.834 65 D CB 1.740 42.538 40.800 -0.004 0.000 1.194 65 D HN 0.444 nan 8.370 nan 0.000 0.481 66 I N 4.215 124.811 120.570 0.043 0.000 2.389 66 I HA 0.250 4.385 4.170 -0.058 0.000 0.288 66 I C -0.179 176.002 176.117 0.107 0.000 0.999 66 I CA -0.806 60.528 61.300 0.056 0.000 1.129 66 I CB 2.431 40.453 38.000 0.036 0.000 1.288 66 I HN 0.238 nan 8.210 nan 0.000 0.444 67 L N 6.062 127.310 121.223 0.041 0.000 2.264 67 L HA 0.380 4.685 4.340 -0.058 0.000 0.287 67 L C -0.910 175.970 176.870 0.017 0.000 1.039 67 L CA -0.234 54.618 54.840 0.020 0.000 0.829 67 L CB 0.934 42.987 42.059 -0.011 0.000 1.211 67 L HN 0.590 nan 8.230 nan 0.000 0.427 68 D N 3.418 123.862 120.400 0.073 0.000 2.373 68 D HA 0.329 4.934 4.640 -0.058 0.000 0.227 68 D C -0.159 176.123 176.300 -0.030 0.000 1.091 68 D CA -0.073 53.969 54.000 0.069 0.000 0.840 68 D CB 1.246 42.175 40.800 0.214 0.000 1.060 68 D HN 0.543 nan 8.370 nan 0.000 0.502 69 T N 0.398 114.893 114.554 -0.099 0.000 2.949 69 T HA 0.778 5.093 4.350 -0.058 0.000 0.287 69 T C 0.300 174.972 174.700 -0.046 0.000 1.034 69 T CA -1.048 60.937 62.100 -0.191 0.000 1.018 69 T CB 1.347 69.934 68.868 -0.468 0.000 1.135 69 T HN 0.387 nan 8.240 nan 0.000 0.532 70 A N 0.324 123.139 122.820 -0.009 0.000 2.462 70 A HA 0.546 4.832 4.320 -0.058 0.000 0.243 70 A C 1.701 179.353 177.584 0.112 0.000 1.076 70 A CA -0.067 52.016 52.037 0.076 0.000 0.773 70 A CB -0.573 18.489 19.000 0.103 0.000 1.010 70 A HN 1.213 nan 8.150 nan 0.000 0.493 71 G N 0.682 109.566 108.800 0.140 0.000 2.462 71 G HA2 0.075 4.000 3.960 -0.058 0.000 0.220 71 G HA3 0.075 4.000 3.960 -0.058 0.000 0.220 71 G C 0.433 175.474 174.900 0.234 0.000 1.121 71 G CA 1.031 46.236 45.100 0.174 0.000 0.758 71 G HN 0.686 nan 8.290 nan 0.000 0.559 72 L N -0.330 121.011 121.223 0.197 0.000 2.464 72 L HA 0.569 4.874 4.340 -0.058 0.000 0.266 72 L C -1.687 175.281 176.870 0.163 0.000 0.965 72 L CA -0.998 53.958 54.840 0.192 0.000 0.833 72 L CB 2.585 44.736 42.059 0.154 0.000 1.296 72 L HN 0.004 nan 8.230 nan 0.000 0.405 73 E N 2.679 122.978 120.200 0.165 0.000 2.187 73 E HA 0.231 4.546 4.350 -0.058 0.000 0.268 73 E C -0.082 176.561 176.600 0.072 0.000 0.896 73 E CA -0.382 56.109 56.400 0.152 0.000 0.766 73 E CB 1.450 31.273 29.700 0.206 0.000 1.142 73 E HN 0.554 nan 8.360 nan 0.000 0.408 74 D N 2.927 123.349 120.400 0.036 0.000 2.149 74 D HA -0.162 4.443 4.640 -0.058 0.000 0.198 74 D C -0.120 175.981 176.300 -0.332 0.000 0.990 74 D CA 1.443 55.347 54.000 -0.160 0.000 0.839 74 D CB -0.015 40.640 40.800 -0.241 0.000 0.948 74 D HN 0.436 nan 8.370 nan 0.000 0.460 75 Y N -0.474 119.817 120.300 -0.016 0.000 2.331 75 Y HA 0.451 4.967 4.550 -0.058 0.000 0.338 75 Y C 1.081 176.941 175.900 -0.067 0.000 0.992 75 Y CA -0.805 57.270 58.100 -0.042 0.000 1.121 75 Y CB 1.827 40.254 38.460 -0.056 0.000 1.184 75 Y HN -0.210 nan 8.280 nan 0.000 0.469 76 A N 2.925 125.778 122.820 0.055 0.000 1.902 76 A HA -0.151 4.134 4.320 -0.058 0.000 0.217 76 A C 2.278 179.843 177.584 -0.033 0.000 1.181 76 A CA 2.015 54.050 52.037 -0.003 0.000 0.623 76 A CB -0.974 18.025 19.000 -0.002 0.000 0.818 76 A HN 0.915 nan 8.150 nan 0.000 0.443 77 A N -0.025 122.797 122.820 0.003 0.000 1.908 77 A HA -0.127 4.158 4.320 -0.058 0.000 0.218 77 A C 2.126 179.635 177.584 -0.126 0.000 1.181 77 A CA 1.631 53.641 52.037 -0.045 0.000 0.627 77 A CB -0.619 18.364 19.000 -0.028 0.000 0.818 77 A HN 0.523 nan 8.150 nan 0.000 0.445 78 I N -1.432 119.053 120.570 -0.142 0.000 2.252 78 I HA -0.220 3.915 4.170 -0.058 0.000 0.245 78 I C 2.678 178.469 176.117 -0.544 0.000 1.102 78 I CA 1.570 62.675 61.300 -0.325 0.000 1.385 78 I CB -0.283 37.561 38.000 -0.259 0.000 1.064 78 I HN 0.261 nan 8.210 nan 0.000 0.414 79 R N 1.528 121.820 120.500 -0.348 0.000 2.091 79 R HA -0.201 4.104 4.340 -0.058 0.000 0.238 79 R C 1.691 177.657 176.300 -0.557 0.000 1.136 79 R CA 1.888 57.758 56.100 -0.383 0.000 0.959 79 R CB -0.555 29.590 30.300 -0.259 0.000 0.856 79 R HN 0.262 nan 8.270 nan 0.000 0.437 80 D N -0.244 119.952 120.400 -0.340 0.000 2.178 80 D HA -0.108 4.497 4.640 -0.058 0.000 0.201 80 D C 1.293 177.545 176.300 -0.079 0.000 0.980 80 D CA 0.928 54.820 54.000 -0.180 0.000 0.842 80 D CB -0.289 40.470 40.800 -0.068 0.000 0.948 80 D HN 0.241 nan 8.370 nan 0.000 0.472 81 N N -0.384 118.220 118.700 -0.159 0.000 2.331 81 N HA -0.120 4.585 4.740 -0.058 0.000 0.180 81 N C 1.456 176.989 175.510 0.038 0.000 1.019 81 N CA 0.511 53.510 53.050 -0.086 0.000 0.881 81 N CB -0.064 38.324 38.487 -0.166 0.000 0.972 81 N HN 0.285 nan 8.380 nan 0.000 0.435 82 Y N 0.345 120.651 120.300 0.010 0.000 2.153 82 Y HA -0.042 4.473 4.550 -0.058 0.000 0.289 82 Y C 2.108 178.209 175.900 0.335 0.000 1.127 82 Y CA 0.551 58.720 58.100 0.116 0.000 1.131 82 Y CB -0.854 37.658 38.460 0.087 0.000 0.995 82 Y HN -0.045 nan 8.280 nan 0.000 0.505 83 F N -0.045 120.122 119.950 0.363 0.000 2.171 83 F HA -0.134 4.359 4.527 -0.057 0.000 0.300 83 F C 2.489 178.503 175.800 0.357 0.000 1.090 83 F CA 1.052 59.310 58.000 0.430 0.000 1.293 83 F CB -1.245 37.954 39.000 0.333 0.000 1.013 83 F HN 0.008 nan 8.300 nan 0.000 0.486 84 R N 0.496 121.242 120.500 0.410 0.000 2.115 84 R HA -0.126 4.179 4.340 -0.058 0.000 0.230 84 R C 2.288 178.709 176.300 0.202 0.000 1.111 84 R CA 1.418 57.676 56.100 0.262 0.000 0.976 84 R CB -0.187 30.209 30.300 0.159 0.000 0.870 84 R HN 0.328 nan 8.270 nan 0.000 0.445 85 S N -1.143 114.670 115.700 0.188 0.000 2.561 85 S HA 0.073 4.508 4.470 -0.058 0.000 0.225 85 S C 0.828 175.466 174.600 0.064 0.000 0.977 85 S CA 0.169 58.440 58.200 0.117 0.000 0.926 85 S CB 0.354 63.624 63.200 0.116 0.000 0.769 85 S HN 0.327 nan 8.310 nan 0.000 0.533 86 G N 0.032 108.856 108.800 0.041 0.000 2.488 86 G HA2 0.568 4.493 3.960 -0.058 0.000 0.318 86 G HA3 0.568 4.493 3.960 -0.058 0.000 0.318 86 G C -0.065 174.751 174.900 -0.141 0.000 1.188 86 G CA -0.661 44.341 45.100 -0.163 0.000 0.944 86 G HN 0.336 nan 8.290 nan 0.000 0.495 87 E N -0.963 119.117 120.200 -0.201 0.000 2.453 87 E HA 0.246 4.561 4.350 -0.058 0.000 0.211 87 E C 0.902 177.444 176.600 -0.096 0.000 0.897 87 E CA 0.148 56.507 56.400 -0.068 0.000 1.063 87 E CB 1.215 30.908 29.700 -0.011 0.000 1.080 87 E HN 0.545 nan 8.360 nan 0.000 0.512 88 G N 0.401 108.999 108.800 -0.338 0.000 2.696 88 G HA2 0.561 4.486 3.960 -0.058 0.000 0.295 88 G HA3 0.561 4.486 3.960 -0.058 0.000 0.295 88 G C -1.531 173.030 174.900 -0.564 0.000 1.398 88 G CA -0.618 44.344 45.100 -0.230 0.000 0.920 88 G HN -0.058 nan 8.290 nan 0.000 0.492 89 F N 0.043 119.890 119.950 -0.171 0.000 2.540 89 F HA 0.545 5.037 4.527 -0.059 0.000 0.317 89 F C 0.008 175.509 175.800 -0.498 0.000 1.104 89 F CA -0.916 56.887 58.000 -0.328 0.000 0.913 89 F CB 2.477 41.246 39.000 -0.386 0.000 1.170 89 F HN 0.116 nan 8.300 nan 0.000 0.450 90 L N 3.274 124.310 121.223 -0.311 0.000 2.277 90 L HA 0.339 4.644 4.340 -0.058 0.000 0.284 90 L C -0.642 176.000 176.870 -0.381 0.000 1.028 90 L CA -0.534 54.072 54.840 -0.390 0.000 0.835 90 L CB 1.199 43.005 42.059 -0.422 0.000 1.215 90 L HN 0.706 nan 8.230 nan 0.000 0.425 91 C N 5.762 124.769 119.300 -0.489 0.000 2.192 91 C HA 0.472 4.897 4.460 -0.058 0.000 0.337 91 C C 0.433 175.386 174.990 -0.061 0.000 1.103 91 C CA -0.465 58.366 59.018 -0.313 0.000 1.581 91 C CB -0.551 26.981 27.740 -0.346 0.000 2.070 91 C HN 0.523 nan 8.230 nan 0.000 0.485 92 V N 7.694 127.561 119.914 -0.077 0.000 2.481 92 V HA 0.658 4.744 4.120 -0.058 0.000 0.286 92 V C -0.033 176.147 176.094 0.143 0.000 1.042 92 V CA -0.265 62.015 62.300 -0.033 0.000 0.928 92 V CB 1.018 32.780 31.823 -0.102 0.000 0.986 92 V HN 0.773 nan 8.190 nan 0.000 0.462 93 F N 1.509 121.539 119.950 0.132 0.000 2.629 93 F HA 0.806 5.293 4.527 -0.066 0.000 0.316 93 F C -0.317 175.574 175.800 0.153 0.000 1.081 93 F CA -1.183 56.927 58.000 0.184 0.000 0.954 93 F CB 1.800 40.981 39.000 0.302 0.000 1.337 93 F HN 0.347 nan 8.300 nan 0.000 0.474 94 S N 1.913 117.835 115.700 0.369 0.000 2.480 94 S HA 0.396 4.832 4.470 -0.058 0.000 0.286 94 S C 1.065 175.884 174.600 0.364 0.000 1.180 94 S CA -0.665 57.653 58.200 0.196 0.000 1.075 94 S CB 0.388 63.675 63.200 0.145 0.000 0.996 94 S HN 0.848 nan 8.310 nan 0.000 0.487 95 I N 3.149 123.841 120.570 0.203 0.000 3.083 95 I HA 0.042 4.177 4.170 -0.058 0.000 0.273 95 I C 1.636 177.853 176.117 0.166 0.000 1.297 95 I CA 1.343 62.807 61.300 0.274 0.000 1.452 95 I CB -0.684 37.410 38.000 0.156 0.000 1.078 95 I HN 0.689 nan 8.210 nan 0.000 0.484 96 T N -2.676 111.957 114.554 0.131 0.000 3.060 96 T HA 0.150 4.466 4.350 -0.058 0.000 0.249 96 T C 0.720 175.476 174.700 0.095 0.000 1.079 96 T CA -0.102 62.050 62.100 0.087 0.000 1.013 96 T CB -0.077 68.826 68.868 0.059 0.000 0.975 96 T HN 0.509 nan 8.240 nan 0.000 0.518 97 E N 0.870 121.154 120.200 0.141 0.000 2.593 97 E HA 0.309 4.624 4.350 -0.058 0.000 0.232 97 E C 0.598 177.292 176.600 0.157 0.000 1.026 97 E CA -0.371 56.107 56.400 0.131 0.000 0.772 97 E CB 1.066 30.844 29.700 0.129 0.000 1.310 97 E HN 0.169 nan 8.360 nan 0.000 0.413 98 M N 3.091 122.755 119.600 0.108 0.000 2.192 98 M HA -0.240 4.205 4.480 -0.058 0.000 0.259 98 M C 1.619 177.999 176.300 0.134 0.000 1.071 98 M CA 1.980 57.340 55.300 0.100 0.000 1.082 98 M CB -0.190 32.441 32.600 0.052 0.000 1.373 98 M HN 0.556 nan 8.290 nan 0.000 0.408 99 E N -0.800 119.467 120.200 0.112 0.000 2.110 99 E HA -0.190 4.125 4.350 -0.058 0.000 0.193 99 E C 1.751 178.427 176.600 0.126 0.000 0.988 99 E CA 1.620 58.078 56.400 0.098 0.000 0.804 99 E CB -0.169 29.580 29.700 0.081 0.000 0.745 99 E HN 0.770 nan 8.360 nan 0.000 0.458 100 S N -0.221 115.590 115.700 0.186 0.000 2.423 100 S HA -0.143 4.293 4.470 -0.058 0.000 0.231 100 S C 1.808 176.565 174.600 0.262 0.000 1.014 100 S CA 0.613 58.968 58.200 0.258 0.000 0.965 100 S CB -0.472 62.915 63.200 0.311 0.000 0.785 100 S HN 0.421 nan 8.310 nan 0.000 0.495 101 F N 2.827 122.759 119.950 -0.030 0.000 2.163 101 F HA 0.315 4.831 4.527 -0.019 0.000 0.297 101 F C 2.423 178.120 175.800 -0.171 0.000 1.094 101 F CA 0.542 58.308 58.000 -0.389 0.000 1.290 101 F CB -0.833 37.750 39.000 -0.696 0.000 1.017 101 F HN 0.269 nan 8.300 nan 0.000 0.483 102 A N 0.530 123.258 122.820 -0.154 0.000 1.930 102 A HA 0.007 4.292 4.320 -0.058 0.000 0.217 102 A C 2.329 179.820 177.584 -0.155 0.000 1.175 102 A CA 1.431 53.349 52.037 -0.197 0.000 0.627 102 A CB -1.502 17.472 19.000 -0.043 0.000 0.815 102 A HN 0.462 nan 8.150 nan 0.000 0.443 103 A N -0.142 122.645 122.820 -0.055 0.000 2.172 103 A HA -0.012 4.273 4.320 -0.058 0.000 0.216 103 A C 2.208 179.768 177.584 -0.040 0.000 1.154 103 A CA 1.996 53.987 52.037 -0.078 0.000 0.701 103 A CB -1.196 17.820 19.000 0.027 0.000 0.789 103 A HN 0.767 nan 8.150 nan 0.000 0.465 104 T N -3.108 111.522 114.554 0.127 0.000 3.072 104 T HA 0.211 4.527 4.350 -0.058 0.000 0.266 104 T C 1.696 176.589 174.700 0.322 0.000 1.127 104 T CA 1.180 63.512 62.100 0.387 0.000 1.107 104 T CB -0.258 68.849 68.868 0.398 0.000 0.910 104 T HN 0.456 nan 8.240 nan 0.000 0.513 105 A N 2.187 125.094 122.820 0.144 0.000 1.929 105 A HA -0.035 4.250 4.320 -0.058 0.000 0.216 105 A C 2.214 179.787 177.584 -0.018 0.000 1.176 105 A CA 1.370 53.511 52.037 0.173 0.000 0.628 105 A CB -0.487 18.568 19.000 0.092 0.000 0.816 105 A HN 0.516 nan 8.150 nan 0.000 0.444 106 D N -0.636 119.696 120.400 -0.114 0.000 2.123 106 D HA -0.092 4.513 4.640 -0.058 0.000 0.200 106 D C 1.609 177.842 176.300 -0.112 0.000 0.976 106 D CA 1.028 54.923 54.000 -0.175 0.000 0.831 106 D CB -0.407 40.213 40.800 -0.300 0.000 0.974 106 D HN 0.411 nan 8.370 nan 0.000 0.469 107 F N 1.436 121.410 119.950 0.040 0.000 2.126 107 F HA -0.146 4.344 4.527 -0.061 0.000 0.299 107 F C 2.567 178.318 175.800 -0.083 0.000 1.096 107 F CA 0.808 58.837 58.000 0.048 0.000 1.255 107 F CB -0.672 38.371 39.000 0.072 0.000 0.997 107 F HN -0.118 nan 8.300 nan 0.000 0.479 108 R N 0.820 121.327 120.500 0.011 0.000 2.073 108 R HA -0.190 4.115 4.340 -0.058 0.000 0.234 108 R C 2.132 178.233 176.300 -0.332 0.000 1.134 108 R CA 1.995 57.886 56.100 -0.349 0.000 0.952 108 R CB -0.755 28.945 30.300 -0.999 0.000 0.850 108 R HN 0.415 nan 8.270 nan 0.000 0.433 109 E N -0.082 119.981 120.200 -0.227 0.000 2.058 109 E HA -0.273 4.043 4.350 -0.058 0.000 0.194 109 E C 2.045 178.594 176.600 -0.085 0.000 0.997 109 E CA 1.531 57.834 56.400 -0.160 0.000 0.801 109 E CB -0.064 29.573 29.700 -0.106 0.000 0.746 109 E HN 0.537 nan 8.360 nan 0.000 0.450 110 Q N 0.019 119.821 119.800 0.003 0.000 2.079 110 Q HA -0.141 4.164 4.340 -0.058 0.000 0.200 110 Q C 2.352 178.418 176.000 0.111 0.000 0.974 110 Q CA 1.350 57.222 55.803 0.116 0.000 0.840 110 Q CB -0.010 28.907 28.738 0.297 0.000 0.898 110 Q HN 0.416 nan 8.270 nan 0.000 0.430 111 I N 0.494 121.031 120.570 -0.054 0.000 2.179 111 I HA -0.319 3.816 4.170 -0.058 0.000 0.242 111 I C 2.127 178.100 176.117 -0.240 0.000 1.088 111 I CA 1.088 62.195 61.300 -0.321 0.000 1.357 111 I CB -0.235 37.319 38.000 -0.744 0.000 1.051 111 I HN 0.227 nan 8.210 nan 0.000 0.409 112 L N 0.105 121.187 121.223 -0.235 0.000 2.131 112 L HA -0.209 4.096 4.340 -0.058 0.000 0.210 112 L C 2.764 179.577 176.870 -0.095 0.000 1.092 112 L CA 1.167 55.895 54.840 -0.187 0.000 0.759 112 L CB -0.608 41.312 42.059 -0.232 0.000 0.903 112 L HN 0.256 nan 8.230 nan 0.000 0.435 113 R N 0.096 120.560 120.500 -0.061 0.000 2.062 113 R HA -0.131 4.174 4.340 -0.058 0.000 0.231 113 R C 2.242 178.549 176.300 0.013 0.000 1.136 113 R CA 1.513 57.601 56.100 -0.019 0.000 0.948 113 R CB -0.178 30.120 30.300 -0.002 0.000 0.845 113 R HN 0.135 nan 8.270 nan 0.000 0.430 114 V N 1.606 121.550 119.914 0.050 0.000 2.407 114 V HA -0.184 3.901 4.120 -0.058 0.000 0.248 114 V C 1.878 178.022 176.094 0.083 0.000 1.055 114 V CA 1.601 63.955 62.300 0.091 0.000 1.049 114 V CB -0.243 31.691 31.823 0.186 0.000 0.662 114 V HN 0.267 nan 8.190 nan 0.000 0.455 115 K N -0.374 120.059 120.400 0.055 0.000 2.444 115 K HA 0.107 4.392 4.320 -0.058 0.000 0.193 115 K C 0.527 177.148 176.600 0.035 0.000 1.024 115 K CA -0.031 56.296 56.287 0.067 0.000 1.077 115 K CB -0.146 32.398 32.500 0.074 0.000 0.833 115 K HN 0.589 nan 8.250 nan 0.000 0.517 116 E N 2.151 122.358 120.200 0.011 0.000 2.199 116 E HA -0.214 4.101 4.350 -0.058 0.000 0.208 116 E C -0.408 176.190 176.600 -0.003 0.000 1.310 116 E CA 0.578 56.979 56.400 0.001 0.000 0.709 116 E CB -1.075 28.632 29.700 0.013 0.000 1.127 116 E HN 0.247 nan 8.360 nan 0.000 0.354 117 D N -0.314 120.074 120.400 -0.020 0.000 2.931 117 D HA 0.082 4.687 4.640 -0.058 0.000 0.215 117 D C 0.472 176.738 176.300 -0.057 0.000 1.297 117 D CA -0.450 53.538 54.000 -0.021 0.000 0.892 117 D CB 1.335 42.140 40.800 0.009 0.000 1.642 117 D HN -0.118 nan 8.370 nan 0.000 0.560 118 E N 2.148 122.313 120.200 -0.058 0.000 2.112 118 E HA -0.025 4.291 4.350 -0.058 0.000 0.190 118 E C 0.257 176.805 176.600 -0.087 0.000 0.979 118 E CA 0.824 57.171 56.400 -0.089 0.000 0.814 118 E CB 0.060 29.720 29.700 -0.066 0.000 0.762 118 E HN 0.448 nan 8.360 nan 0.000 0.460 119 N N 0.547 119.223 118.700 -0.040 0.000 2.575 119 N HA 0.047 4.753 4.740 -0.058 0.000 0.275 119 N C -0.251 175.269 175.510 0.017 0.000 1.202 119 N CA -0.052 52.989 53.050 -0.015 0.000 0.945 119 N CB 0.900 39.389 38.487 0.004 0.000 1.247 119 N HN -0.136 nan 8.380 nan 0.000 0.510 120 V N 1.315 121.237 119.914 0.013 0.000 2.572 120 V HA 0.189 4.274 4.120 -0.058 0.000 0.291 120 V C -2.024 174.172 176.094 0.171 0.000 1.039 120 V CA -1.922 60.435 62.300 0.095 0.000 1.055 120 V CB 0.680 32.558 31.823 0.092 0.000 0.969 120 V HN 0.229 nan 8.190 nan 0.000 0.482 121 P HA 0.080 nan 4.420 nan 0.000 0.258 121 P C -1.216 176.266 177.300 0.303 0.000 1.172 121 P CA 0.769 63.971 63.100 0.171 0.000 0.762 121 P CB -0.113 31.641 31.700 0.089 0.000 0.764 122 F N 4.316 124.303 119.950 0.063 0.000 2.615 122 F HA 0.513 5.003 4.527 -0.062 0.000 0.312 122 F C -1.933 173.906 175.800 0.065 0.000 1.119 122 F CA -0.784 57.257 58.000 0.068 0.000 0.979 122 F CB 1.325 40.332 39.000 0.013 0.000 1.266 122 F HN 0.023 nan 8.300 nan 0.000 0.444 123 L N 6.265 127.474 121.223 -0.023 0.000 2.408 123 L HA 0.515 4.820 4.340 -0.058 0.000 0.268 123 L C -1.443 175.434 176.870 0.012 0.000 0.986 123 L CA -1.263 53.618 54.840 0.069 0.000 0.820 123 L CB 2.099 44.120 42.059 -0.064 0.000 1.303 123 L HN 0.580 nan 8.230 nan 0.000 0.411 124 L N 4.395 125.807 121.223 0.316 0.000 2.276 124 L HA 0.553 4.858 4.340 -0.058 0.000 0.286 124 L C -0.779 176.256 176.870 0.276 0.000 1.061 124 L CA -0.019 55.091 54.840 0.450 0.000 0.807 124 L CB 1.518 44.016 42.059 0.730 0.000 1.177 124 L HN 0.261 nan 8.230 nan 0.000 0.429 125 V N 4.625 124.599 119.914 0.100 0.000 2.483 125 V HA 0.625 4.711 4.120 -0.058 0.000 0.297 125 V C 0.468 176.278 176.094 -0.473 0.000 1.027 125 V CA -0.476 61.710 62.300 -0.190 0.000 0.855 125 V CB 1.479 33.154 31.823 -0.246 0.000 0.995 125 V HN 0.902 nan 8.190 nan 0.000 0.424 126 G N 3.419 111.850 108.800 -0.616 0.000 2.428 126 G HA2 0.315 4.240 3.960 -0.058 0.000 0.320 126 G HA3 0.315 4.240 3.960 -0.058 0.000 0.320 126 G C -0.352 174.255 174.900 -0.488 0.000 1.098 126 G CA -0.351 44.174 45.100 -0.957 0.000 0.984 126 G HN 0.655 nan 8.290 nan 0.000 0.444 127 N N 1.653 120.110 118.700 -0.405 0.000 2.458 127 N HA 0.239 4.944 4.740 -0.058 0.000 0.271 127 N C -0.028 175.417 175.510 -0.108 0.000 1.210 127 N CA -0.555 52.376 53.050 -0.198 0.000 0.978 127 N CB 0.522 38.930 38.487 -0.131 0.000 1.206 127 N HN 0.446 nan 8.380 nan 0.000 0.536 128 K N -0.249 120.110 120.400 -0.068 0.000 3.161 128 K HA -0.124 4.161 4.320 -0.058 0.000 0.270 128 K C 0.712 177.289 176.600 -0.039 0.000 1.115 128 K CA 0.592 56.857 56.287 -0.035 0.000 0.789 128 K CB -1.963 30.538 32.500 0.002 0.000 1.256 128 K HN 0.679 nan 8.250 nan 0.000 0.492 129 S N -0.267 115.396 115.700 -0.062 0.000 2.555 129 S HA -0.123 4.313 4.470 -0.058 0.000 0.230 129 S C 1.381 175.956 174.600 -0.042 0.000 0.978 129 S CA 1.011 59.181 58.200 -0.050 0.000 0.934 129 S CB -0.050 63.109 63.200 -0.068 0.000 0.766 129 S HN 0.503 nan 8.310 nan 0.000 0.533 130 D N 1.648 122.016 120.400 -0.053 0.000 2.277 130 D HA -0.065 4.541 4.640 -0.058 0.000 0.208 130 D C 1.008 177.291 176.300 -0.028 0.000 0.962 130 D CA 0.379 54.348 54.000 -0.051 0.000 0.865 130 D CB -0.273 40.479 40.800 -0.080 0.000 0.939 130 D HN 0.460 nan 8.370 nan 0.000 0.510 131 L N 1.469 122.682 121.223 -0.016 0.000 2.934 131 L HA 0.163 4.469 4.340 -0.058 0.000 0.233 131 L C 1.625 178.497 176.870 0.003 0.000 1.358 131 L CA -0.360 54.480 54.840 -0.001 0.000 1.233 131 L CB 0.321 42.387 42.059 0.011 0.000 1.594 131 L HN -0.151 nan 8.230 nan 0.000 0.439 132 E N 1.190 121.388 120.200 -0.002 0.000 2.070 132 E HA -0.255 4.060 4.350 -0.058 0.000 0.197 132 E C 1.313 177.916 176.600 0.005 0.000 1.004 132 E CA 1.683 58.083 56.400 0.001 0.000 0.805 132 E CB 0.148 29.846 29.700 -0.003 0.000 0.744 132 E HN 0.400 nan 8.360 nan 0.000 0.451 133 D N -0.383 120.019 120.400 0.004 0.000 2.392 133 D HA -0.069 4.536 4.640 -0.058 0.000 0.228 133 D C 0.828 177.133 176.300 0.009 0.000 1.003 133 D CA 0.586 54.589 54.000 0.005 0.000 0.917 133 D CB 0.140 40.942 40.800 0.005 0.000 0.890 133 D HN 0.236 nan 8.370 nan 0.000 0.532 134 K N 0.277 120.685 120.400 0.013 0.000 2.413 134 K HA 0.089 4.374 4.320 -0.058 0.000 0.204 134 K C 0.662 177.275 176.600 0.022 0.000 1.041 134 K CA -0.433 55.865 56.287 0.018 0.000 1.082 134 K CB 1.363 33.876 32.500 0.021 0.000 0.871 134 K HN -0.031 nan 8.250 nan 0.000 0.535 135 R N 1.570 122.082 120.500 0.020 0.000 2.583 135 R HA -0.091 4.214 4.340 -0.058 0.000 0.274 135 R C 0.511 176.821 176.300 0.016 0.000 0.998 135 R CA 1.004 57.119 56.100 0.024 0.000 1.081 135 R CB 0.430 30.740 30.300 0.017 0.000 0.940 135 R HN 0.178 nan 8.270 nan 0.000 0.413 136 Q N 2.040 121.853 119.800 0.021 0.000 2.179 136 Q HA 0.182 4.488 4.340 -0.058 0.000 0.244 136 Q C -0.786 175.190 176.000 -0.041 0.000 0.808 136 Q CA -0.044 55.761 55.803 0.003 0.000 0.955 136 Q CB 1.552 30.305 28.738 0.025 0.000 1.141 136 Q HN 0.390 nan 8.270 nan 0.000 0.485 137 V N 1.720 121.605 119.914 -0.049 0.000 2.495 137 V HA 0.344 4.430 4.120 -0.058 0.000 0.298 137 V C -0.099 175.913 176.094 -0.138 0.000 1.031 137 V CA -0.763 61.426 62.300 -0.185 0.000 0.871 137 V CB 1.737 33.405 31.823 -0.260 0.000 0.988 137 V HN 0.202 nan 8.190 nan 0.000 0.432 138 S N 3.347 118.927 115.700 -0.201 0.000 2.616 138 S HA 0.446 4.881 4.470 -0.058 0.000 0.277 138 S C 1.012 175.528 174.600 -0.139 0.000 1.234 138 S CA -0.593 57.531 58.200 -0.126 0.000 1.028 138 S CB 1.719 64.850 63.200 -0.115 0.000 0.988 138 S HN 0.358 nan 8.310 nan 0.000 0.522 139 V N 2.328 122.218 119.914 -0.040 0.000 2.252 139 V HA -0.231 3.855 4.120 -0.058 0.000 0.249 139 V C 2.648 178.680 176.094 -0.104 0.000 1.056 139 V CA 2.457 64.764 62.300 0.011 0.000 1.022 139 V CB -1.348 30.521 31.823 0.077 0.000 0.641 139 V HN 0.970 nan 8.190 nan 0.000 0.445 140 E N -0.106 120.040 120.200 -0.090 0.000 2.048 140 E HA -0.344 3.972 4.350 -0.058 0.000 0.202 140 E C 2.266 178.765 176.600 -0.168 0.000 1.021 140 E CA 1.911 58.250 56.400 -0.102 0.000 0.825 140 E CB -0.273 29.379 29.700 -0.081 0.000 0.756 140 E HN 0.728 nan 8.360 nan 0.000 0.454 141 E N 0.422 120.492 120.200 -0.218 0.000 2.049 141 E HA -0.263 4.052 4.350 -0.058 0.000 0.198 141 E C 2.090 178.476 176.600 -0.356 0.000 1.007 141 E CA 1.281 57.514 56.400 -0.278 0.000 0.809 141 E CB -0.127 29.354 29.700 -0.365 0.000 0.749 141 E HN 0.260 nan 8.360 nan 0.000 0.450 142 A N 1.170 123.650 122.820 -0.566 0.000 1.877 142 A HA -0.233 4.052 4.320 -0.058 0.000 0.216 142 A C 2.118 179.367 177.584 -0.558 0.000 1.186 142 A CA 1.863 53.522 52.037 -0.629 0.000 0.620 142 A CB -0.570 17.855 19.000 -0.957 0.000 0.822 142 A HN 0.229 nan 8.150 nan 0.000 0.443 143 K N -0.450 119.633 120.400 -0.529 0.000 2.113 143 K HA -0.240 4.046 4.320 -0.058 0.000 0.208 143 K C 1.756 178.265 176.600 -0.152 0.000 1.047 143 K CA 1.896 58.039 56.287 -0.240 0.000 0.928 143 K CB -0.234 32.219 32.500 -0.078 0.000 0.716 143 K HN 0.490 nan 8.250 nan 0.000 0.446 144 N N 0.236 118.836 118.700 -0.167 0.000 2.188 144 N HA -0.142 4.563 4.740 -0.058 0.000 0.184 144 N C 1.685 177.074 175.510 -0.201 0.000 1.018 144 N CA 1.113 54.079 53.050 -0.140 0.000 0.858 144 N CB -0.087 38.327 38.487 -0.122 0.000 0.989 144 N HN 0.191 nan 8.380 nan 0.000 0.426 145 R N 0.504 120.838 120.500 -0.278 0.000 2.081 145 R HA 0.007 4.312 4.340 -0.058 0.000 0.235 145 R C 1.912 177.840 176.300 -0.619 0.000 1.131 145 R CA 1.355 57.122 56.100 -0.556 0.000 0.960 145 R CB -0.234 29.680 30.300 -0.643 0.000 0.856 145 R HN 0.201 nan 8.270 nan 0.000 0.436 146 A N 1.000 123.649 122.820 -0.284 0.000 1.933 146 A HA -0.149 4.136 4.320 -0.058 0.000 0.218 146 A C 1.897 179.496 177.584 0.024 0.000 1.175 146 A CA 1.465 53.494 52.037 -0.013 0.000 0.628 146 A CB -0.383 18.704 19.000 0.144 0.000 0.814 146 A HN 0.356 nan 8.150 nan 0.000 0.444 147 E N 0.218 120.397 120.200 -0.035 0.000 2.051 147 E HA -0.242 4.073 4.350 -0.058 0.000 0.192 147 E C 2.329 178.931 176.600 0.004 0.000 0.991 147 E CA 1.688 58.087 56.400 -0.002 0.000 0.799 147 E CB -0.570 29.117 29.700 -0.021 0.000 0.748 147 E HN 0.984 nan 8.360 nan 0.000 0.449 148 Q N -0.690 119.076 119.800 -0.057 0.000 2.224 148 Q HA -0.129 4.176 4.340 -0.058 0.000 0.203 148 Q C 1.495 177.582 176.000 0.145 0.000 0.970 148 Q CA 0.959 56.760 55.803 -0.004 0.000 0.865 148 Q CB -0.310 28.390 28.738 -0.064 0.000 0.922 148 Q HN 0.224 nan 8.270 nan 0.000 0.445 149 W N 1.411 122.681 121.300 -0.051 0.000 3.139 149 W HA 0.184 4.821 4.660 -0.038 0.000 0.260 149 W C 0.299 176.767 176.519 -0.085 0.000 1.312 149 W CA -0.007 57.276 57.345 -0.104 0.000 1.606 149 W CB -0.587 28.783 29.460 -0.150 0.000 1.118 149 W HN 0.364 nan 8.180 nan 0.000 0.675 150 N N -0.020 118.786 118.700 0.176 0.000 2.756 150 N HA -0.185 4.521 4.740 -0.058 0.000 0.248 150 N C -0.872 174.715 175.510 0.129 0.000 1.062 150 N CA 1.109 54.226 53.050 0.112 0.000 0.696 150 N CB -1.237 37.291 38.487 0.067 0.000 0.946 150 N HN -0.018 nan 8.380 nan 0.000 0.548 151 V N -3.155 116.873 119.914 0.191 0.000 3.160 151 V HA 0.743 4.828 4.120 -0.058 0.000 0.310 151 V C 0.156 176.387 176.094 0.229 0.000 1.181 151 V CA -1.268 61.172 62.300 0.232 0.000 1.047 151 V CB 2.058 34.105 31.823 0.373 0.000 1.068 151 V HN 0.153 nan 8.190 nan 0.000 0.441 152 N N 0.539 119.372 118.700 0.220 0.000 2.508 152 N HA 0.453 5.158 4.740 -0.058 0.000 0.285 152 N C -1.468 174.204 175.510 0.269 0.000 1.144 152 N CA -0.117 53.050 53.050 0.195 0.000 0.978 152 N CB 1.772 40.331 38.487 0.120 0.000 1.180 152 N HN 0.969 nan 8.380 nan 0.000 0.484 153 Y N 0.282 120.644 120.300 0.103 0.000 2.393 153 Y HA 0.549 5.069 4.550 -0.050 0.000 0.341 153 Y C -0.826 175.103 175.900 0.050 0.000 0.988 153 Y CA -0.810 57.353 58.100 0.105 0.000 1.078 153 Y CB 1.251 39.782 38.460 0.119 0.000 1.203 153 Y HN 0.210 nan 8.280 nan 0.000 0.453 154 V N 6.049 125.559 119.914 -0.675 0.000 2.817 154 V HA 0.390 4.475 4.120 -0.058 0.000 0.303 154 V C -1.549 174.106 176.094 -0.732 0.000 1.151 154 V CA -0.493 61.456 62.300 -0.586 0.000 0.929 154 V CB 1.998 33.663 31.823 -0.263 0.000 1.030 154 V HN 0.911 nan 8.190 nan 0.000 0.427 155 E N 4.234 124.074 120.200 -0.600 0.000 2.227 155 E HA 0.555 4.870 4.350 -0.058 0.000 0.282 155 E C -0.223 176.224 176.600 -0.254 0.000 1.015 155 E CA -0.272 55.879 56.400 -0.415 0.000 0.823 155 E CB 1.819 31.370 29.700 -0.247 0.000 1.081 155 E HN 0.917 nan 8.360 nan 0.000 0.396 156 T N -0.978 113.442 114.554 -0.222 0.000 2.926 156 T HA 0.536 4.852 4.350 -0.058 0.000 0.289 156 T C -0.267 174.362 174.700 -0.118 0.000 1.054 156 T CA -0.976 61.034 62.100 -0.150 0.000 1.015 156 T CB 1.832 70.616 68.868 -0.140 0.000 1.167 156 T HN 0.231 nan 8.240 nan 0.000 0.526 157 S N -0.569 115.074 115.700 -0.095 0.000 2.775 157 S HA 0.567 5.002 4.470 -0.058 0.000 0.277 157 S C 1.006 175.537 174.600 -0.115 0.000 1.156 157 S CA -0.190 57.945 58.200 -0.109 0.000 1.081 157 S CB 0.455 63.581 63.200 -0.123 0.000 1.054 157 S HN 1.107 nan 8.310 nan 0.000 0.482 158 A N 4.741 127.511 122.820 -0.084 0.000 2.019 158 A HA -0.018 4.268 4.320 -0.058 0.000 0.219 158 A C 1.977 179.369 177.584 -0.319 0.000 1.164 158 A CA 1.556 53.575 52.037 -0.030 0.000 0.644 158 A CB -0.325 18.775 19.000 0.167 0.000 0.805 158 A HN 0.790 nan 8.150 nan 0.000 0.449 159 K N -0.374 119.607 120.400 -0.699 0.000 2.021 159 K HA -0.112 4.173 4.320 -0.058 0.000 0.205 159 K C 2.041 178.306 176.600 -0.559 0.000 1.047 159 K CA 1.819 57.342 56.287 -1.272 0.000 0.943 159 K CB -0.254 31.587 32.500 -1.098 0.000 0.725 159 K HN 0.546 nan 8.250 nan 0.000 0.439 160 T N -2.174 112.188 114.554 -0.321 0.000 3.088 160 T HA 0.075 4.390 4.350 -0.058 0.000 0.259 160 T C 0.977 175.605 174.700 -0.120 0.000 1.122 160 T CA 0.549 62.542 62.100 -0.179 0.000 1.095 160 T CB 0.020 68.810 68.868 -0.129 0.000 0.930 160 T HN 0.467 nan 8.240 nan 0.000 0.508 161 R N -0.204 120.226 120.500 -0.117 0.000 3.892 161 R HA -0.140 4.165 4.340 -0.058 0.000 0.441 161 R C 0.218 176.501 176.300 -0.027 0.000 1.052 161 R CA 0.364 56.436 56.100 -0.046 0.000 1.190 161 R CB -2.162 28.122 30.300 -0.028 0.000 1.808 161 R HN 0.662 nan 8.270 nan 0.000 0.538 162 A N 1.474 124.262 122.820 -0.053 0.000 2.548 162 A HA 0.222 4.507 4.320 -0.058 0.000 0.247 162 A C 0.840 178.400 177.584 -0.040 0.000 1.067 162 A CA 0.781 52.789 52.037 -0.047 0.000 0.757 162 A CB 0.052 19.014 19.000 -0.063 0.000 0.996 162 A HN 0.570 nan 8.150 nan 0.000 0.504 163 N N 0.841 119.526 118.700 -0.026 0.000 2.713 163 N HA -0.189 4.517 4.740 -0.058 0.000 0.251 163 N C 0.937 176.461 175.510 0.023 0.000 1.117 163 N CA 1.154 54.191 53.050 -0.021 0.000 0.770 163 N CB -1.629 36.815 38.487 -0.072 0.000 1.137 163 N HN 0.473 nan 8.380 nan 0.000 0.566 164 V N 0.409 120.370 119.914 0.079 0.000 2.270 164 V HA -0.203 3.883 4.120 -0.058 0.000 0.245 164 V C 1.946 178.265 176.094 0.375 0.000 1.043 164 V CA 2.120 64.538 62.300 0.198 0.000 1.014 164 V CB -0.225 31.729 31.823 0.219 0.000 0.645 164 V HN 0.232 nan 8.190 nan 0.000 0.447 165 D N -0.164 120.454 120.400 0.364 0.000 2.144 165 D HA -0.181 4.425 4.640 -0.058 0.000 0.199 165 D C 2.136 178.713 176.300 0.462 0.000 0.984 165 D CA 1.366 55.694 54.000 0.547 0.000 0.834 165 D CB -0.223 40.766 40.800 0.315 0.000 0.955 165 D HN 0.429 nan 8.370 nan 0.000 0.465 166 K N 0.904 121.427 120.400 0.206 0.000 2.044 166 K HA -0.176 4.109 4.320 -0.058 0.000 0.210 166 K C 2.129 178.784 176.600 0.090 0.000 1.049 166 K CA 1.869 58.228 56.287 0.119 0.000 0.927 166 K CB -0.028 32.486 32.500 0.025 0.000 0.713 166 K HN 0.134 nan 8.250 nan 0.000 0.443 167 V N -1.419 118.487 119.914 -0.012 0.000 2.358 167 V HA -0.180 3.905 4.120 -0.058 0.000 0.246 167 V C 2.065 177.994 176.094 -0.274 0.000 1.047 167 V CA 1.487 63.671 62.300 -0.193 0.000 1.035 167 V CB -1.035 30.570 31.823 -0.363 0.000 0.658 167 V HN 0.139 nan 8.190 nan 0.000 0.452 168 F N 0.165 120.032 119.950 -0.139 0.000 2.146 168 F HA 0.096 4.590 4.527 -0.055 0.000 0.298 168 F C 2.156 177.806 175.800 -0.249 0.000 1.096 168 F CA 1.872 59.660 58.000 -0.354 0.000 1.275 168 F CB -0.753 37.721 39.000 -0.876 0.000 1.008 168 F HN 0.080 nan 8.300 nan 0.000 0.480 169 F N 0.297 120.301 119.950 0.090 0.000 2.206 169 F HA -0.145 4.347 4.527 -0.059 0.000 0.298 169 F C 2.080 177.879 175.800 -0.001 0.000 1.090 169 F CA 1.216 59.258 58.000 0.069 0.000 1.323 169 F CB -0.532 38.528 39.000 0.099 0.000 1.028 169 F HN -0.123 nan 8.300 nan 0.000 0.492 170 D N -0.020 120.471 120.400 0.151 0.000 2.144 170 D HA -0.144 4.461 4.640 -0.058 0.000 0.200 170 D C 2.426 178.719 176.300 -0.011 0.000 0.978 170 D CA 0.727 54.761 54.000 0.056 0.000 0.833 170 D CB -0.313 40.500 40.800 0.022 0.000 0.961 170 D HN 0.156 nan 8.370 nan 0.000 0.470 171 L N -0.016 121.166 121.223 -0.069 0.000 2.056 171 L HA -0.137 4.169 4.340 -0.058 0.000 0.207 171 L C 2.163 178.958 176.870 -0.125 0.000 1.078 171 L CA 1.014 55.789 54.840 -0.108 0.000 0.749 171 L CB -0.196 41.752 42.059 -0.185 0.000 0.901 171 L HN 0.130 nan 8.230 nan 0.000 0.433 172 M N -0.915 118.596 119.600 -0.148 0.000 2.108 172 M HA -0.259 4.186 4.480 -0.058 0.000 0.261 172 M C 2.260 178.391 176.300 -0.282 0.000 1.066 172 M CA 1.791 56.934 55.300 -0.262 0.000 1.107 172 M CB -0.386 32.082 32.600 -0.219 0.000 1.356 172 M HN 0.184 nan 8.290 nan 0.000 0.406 173 R N -0.241 120.191 120.500 -0.114 0.000 2.152 173 R HA -0.111 4.194 4.340 -0.058 0.000 0.232 173 R C 2.024 178.280 176.300 -0.072 0.000 1.117 173 R CA 0.808 56.866 56.100 -0.070 0.000 0.981 173 R CB -0.251 30.055 30.300 0.010 0.000 0.870 173 R HN 0.390 nan 8.270 nan 0.000 0.451 174 E N 0.832 120.992 120.200 -0.066 0.000 2.072 174 E HA -0.098 4.217 4.350 -0.058 0.000 0.190 174 E C 2.052 178.619 176.600 -0.055 0.000 0.982 174 E CA 0.915 57.295 56.400 -0.034 0.000 0.803 174 E CB -0.050 29.647 29.700 -0.004 0.000 0.755 174 E HN 0.347 nan 8.360 nan 0.000 0.453 175 I N 0.954 121.453 120.570 -0.118 0.000 2.286 175 I HA -0.231 3.905 4.170 -0.058 0.000 0.248 175 I C 2.741 178.782 176.117 -0.126 0.000 1.115 175 I CA 0.894 62.120 61.300 -0.122 0.000 1.392 175 I CB -0.264 37.623 38.000 -0.187 0.000 1.065 175 I HN 0.010 nan 8.210 nan 0.000 0.418 176 R N 1.598 121.961 120.500 -0.228 0.000 2.148 176 R HA -0.110 4.195 4.340 -0.058 0.000 0.223 176 R C 2.171 178.460 176.300 -0.020 0.000 1.088 176 R CA 1.446 57.483 56.100 -0.105 0.000 0.985 176 R CB -0.105 30.119 30.300 -0.127 0.000 0.880 176 R HN 0.334 nan 8.270 nan 0.000 0.451 177 A N 1.283 124.087 122.820 -0.027 0.000 1.897 177 A HA -0.155 4.130 4.320 -0.058 0.000 0.215 177 A C 2.215 179.806 177.584 0.012 0.000 1.181 177 A CA 1.269 53.307 52.037 0.001 0.000 0.620 177 A CB -0.448 18.553 19.000 0.003 0.000 0.821 177 A HN 0.406 nan 8.150 nan 0.000 0.443 178 R N 0.181 120.688 120.500 0.010 0.000 2.075 178 R HA -0.082 4.223 4.340 -0.058 0.000 0.232 178 R C 1.899 178.217 176.300 0.029 0.000 1.126 178 R CA 1.913 58.027 56.100 0.023 0.000 0.963 178 R CB -0.303 30.014 30.300 0.029 0.000 0.858 178 R HN 0.442 nan 8.270 nan 0.000 0.435 179 K N -0.365 120.055 120.400 0.034 0.000 2.211 179 K HA -0.124 4.161 4.320 -0.058 0.000 0.203 179 K C 1.956 178.580 176.600 0.041 0.000 1.050 179 K CA 1.409 57.724 56.287 0.047 0.000 0.945 179 K CB -0.093 32.451 32.500 0.074 0.000 0.732 179 K HN 0.144 nan 8.250 nan 0.000 0.451 180 M N 1.324 120.945 119.600 0.035 0.000 2.175 180 M HA -0.160 4.285 4.480 -0.058 0.000 0.264 180 M C 1.557 177.872 176.300 0.026 0.000 1.063 180 M CA 1.749 57.068 55.300 0.032 0.000 1.119 180 M CB 0.083 32.699 32.600 0.028 0.000 1.377 180 M HN 0.132 nan 8.290 nan 0.000 0.415 181 E N -2.373 117.841 120.200 0.025 0.000 2.415 181 E HA 0.001 4.316 4.350 -0.058 0.000 0.197 181 E C 1.050 177.663 176.600 0.022 0.000 1.007 181 E CA 0.691 57.104 56.400 0.022 0.000 0.890 181 E CB -0.462 29.250 29.700 0.020 0.000 0.891 181 E HN 0.290 nan 8.360 nan 0.000 0.496 182 D N 0.264 120.680 120.400 0.025 0.000 2.363 182 D HA 0.126 4.731 4.640 -0.058 0.000 0.220 182 D C -0.074 176.240 176.300 0.024 0.000 0.994 182 D CA 0.376 54.391 54.000 0.025 0.000 0.890 182 D CB 0.322 41.140 40.800 0.030 0.000 0.906 182 D HN 0.063 nan 8.370 nan 0.000 0.530 183 S N 0.000 115.714 115.700 0.024 0.000 2.498 183 S HA 0.000 4.435 4.470 -0.058 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