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 1tei_1_E DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 D N 1.437 121.829 120.400 -0.012 0.000 2.362 2 D HA 0.443 5.083 4.640 -0.000 0.000 0.242 2 D C 0.043 176.346 176.300 0.005 0.000 1.132 2 D CA 0.821 54.809 54.000 -0.020 0.000 0.907 2 D CB 0.868 41.625 40.800 -0.072 0.000 1.195 2 D HN 0.382 nan 8.370 nan 0.000 0.429 3 T N 2.519 117.086 114.554 0.022 0.000 2.743 3 T HA 0.407 4.757 4.350 -0.000 0.000 0.292 3 T C 0.117 174.841 174.700 0.041 0.000 0.972 3 T CA -0.575 61.557 62.100 0.053 0.000 0.967 3 T CB 0.458 69.371 68.868 0.075 0.000 0.926 3 T HN 0.111 nan 8.240 nan 0.000 0.459 4 I N 3.596 124.197 120.570 0.052 0.000 2.509 4 I HA 0.517 4.686 4.170 -0.000 0.000 0.293 4 I C -0.447 175.743 176.117 0.122 0.000 1.020 4 I CA -0.988 60.329 61.300 0.028 0.000 1.088 4 I CB 1.998 39.889 38.000 -0.182 0.000 1.267 4 I HN 0.289 nan 8.210 nan 0.000 0.430 5 V N 4.862 124.843 119.914 0.112 0.000 2.482 5 V HA 0.839 4.959 4.120 -0.000 0.000 0.295 5 V C -0.093 176.087 176.094 0.144 0.000 1.026 5 V CA -0.342 62.043 62.300 0.142 0.000 0.856 5 V CB 1.729 33.626 31.823 0.123 0.000 1.001 5 V HN 0.953 nan 8.190 nan 0.000 0.424 6 A N 4.380 127.313 122.820 0.189 0.000 2.566 6 A HA 0.944 5.264 4.320 -0.000 0.000 0.292 6 A C -1.541 176.179 177.584 0.226 0.000 1.112 6 A CA -0.623 51.533 52.037 0.197 0.000 0.707 6 A CB 2.336 21.438 19.000 0.170 0.000 1.302 6 A HN 0.610 nan 8.150 nan 0.000 0.409 7 V N 2.121 122.193 119.914 0.263 0.000 2.376 7 V HA 0.382 4.502 4.120 -0.000 0.000 0.287 7 V C -0.303 175.889 176.094 0.164 0.000 1.015 7 V CA -0.360 62.076 62.300 0.227 0.000 0.834 7 V CB 1.138 33.137 31.823 0.294 0.000 1.001 7 V HN 0.988 nan 8.190 nan 0.000 0.428 8 E N 5.259 125.514 120.200 0.092 0.000 2.204 8 E HA 0.658 5.008 4.350 -0.000 0.000 0.276 8 E C -1.290 175.257 176.600 -0.089 0.000 0.974 8 E CA -0.956 55.463 56.400 0.031 0.000 0.815 8 E CB 1.970 31.703 29.700 0.056 0.000 1.119 8 E HN 0.353 nan 8.360 nan 0.000 0.393 9 L N 3.074 124.202 121.223 -0.157 0.000 2.426 9 L HA 0.218 4.557 4.340 -0.000 0.000 0.255 9 L C -0.664 176.173 176.870 -0.054 0.000 1.080 9 L CA -0.329 54.284 54.840 -0.378 0.000 0.960 9 L CB 0.665 42.355 42.059 -0.615 0.000 1.326 9 L HN 0.613 nan 8.230 nan 0.000 0.441 10 D N 0.590 120.938 120.400 -0.087 0.000 2.336 10 D HA 0.083 4.723 4.640 -0.000 0.000 0.249 10 D C 1.299 177.656 176.300 0.096 0.000 1.213 10 D CA 0.179 54.124 54.000 -0.091 0.000 0.870 10 D CB 1.260 41.758 40.800 -0.504 0.000 1.076 10 D HN 0.574 nan 8.370 nan 0.000 0.483 11 T N 1.186 115.871 114.554 0.219 0.000 3.054 11 T HA -0.009 4.341 4.350 -0.000 0.000 0.259 11 T C 0.680 175.502 174.700 0.202 0.000 1.092 11 T CA 0.183 62.410 62.100 0.212 0.000 1.121 11 T CB -0.085 68.905 68.868 0.203 0.000 0.912 11 T HN 0.346 nan 8.240 nan 0.000 0.489 12 Y N 3.768 124.134 120.300 0.109 0.000 2.328 12 Y HA 0.489 5.038 4.550 -0.000 0.000 0.336 12 Y C -2.842 173.135 175.900 0.128 0.000 0.960 12 Y CA -3.055 55.111 58.100 0.110 0.000 1.134 12 Y CB 2.009 40.539 38.460 0.115 0.000 1.166 12 Y HN -0.053 nan 8.280 nan 0.000 0.464 13 P HA 0.190 nan 4.420 nan 0.000 0.281 13 P C -1.500 175.642 177.300 -0.264 0.000 1.286 13 P CA -0.186 62.761 63.100 -0.254 0.000 0.772 13 P CB 0.629 32.172 31.700 -0.262 0.000 0.862 14 N N 1.564 120.267 118.700 0.005 0.000 2.936 14 N HA 0.095 4.835 4.740 -0.000 0.000 0.243 14 N C 1.446 176.951 175.510 -0.008 0.000 1.149 14 N CA -0.313 52.786 53.050 0.081 0.000 0.914 14 N CB 0.501 39.087 38.487 0.164 0.000 1.179 14 N HN 0.343 nan 8.380 nan 0.000 0.502 15 T N -2.061 112.458 114.554 -0.059 0.000 2.803 15 T HA -0.246 4.103 4.350 -0.000 0.000 0.269 15 T C 1.467 176.137 174.700 -0.051 0.000 1.052 15 T CA 1.443 63.494 62.100 -0.082 0.000 1.136 15 T CB -0.216 68.595 68.868 -0.095 0.000 0.864 15 T HN 0.418 nan 8.240 nan 0.000 0.467 16 D N 3.079 123.466 120.400 -0.021 0.000 2.182 16 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 16 D C 1.791 178.079 176.300 -0.021 0.000 0.986 16 D CA 1.200 55.191 54.000 -0.015 0.000 0.847 16 D CB -0.812 39.990 40.800 0.002 0.000 0.942 16 D HN 0.771 nan 8.370 nan 0.000 0.467 17 I N -4.791 115.768 120.570 -0.018 0.000 3.858 17 I HA 0.583 4.753 4.170 -0.000 0.000 0.325 17 I C 1.242 177.328 176.117 -0.051 0.000 1.403 17 I CA 0.041 61.323 61.300 -0.030 0.000 1.169 17 I CB 0.241 38.230 38.000 -0.019 0.000 1.077 17 I HN 0.107 nan 8.210 nan 0.000 0.403 18 G N 0.494 109.257 108.800 -0.062 0.000 2.176 18 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.232 18 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.232 18 G C -0.166 174.656 174.900 -0.131 0.000 0.986 18 G CA 0.016 45.064 45.100 -0.088 0.000 0.643 18 G HN 0.475 nan 8.290 nan 0.000 0.522 19 D N 1.768 122.090 120.400 -0.131 0.000 2.382 19 D HA 0.465 5.105 4.640 -0.000 0.000 0.240 19 D C -1.781 174.300 176.300 -0.366 0.000 1.146 19 D CA -0.798 53.058 54.000 -0.240 0.000 0.897 19 D CB 0.900 41.637 40.800 -0.106 0.000 1.197 19 D HN 0.143 nan 8.370 nan 0.000 0.432 20 P HA 0.091 nan 4.420 nan 0.000 0.274 20 P C -0.006 176.878 177.300 -0.694 0.000 1.246 20 P CA -0.281 62.383 63.100 -0.726 0.000 0.795 20 P CB 0.508 31.549 31.700 -1.099 0.000 1.006 21 S N -0.058 115.282 115.700 -0.600 0.000 2.942 21 S HA 0.147 4.617 4.470 -0.000 0.000 0.244 21 S C -0.225 174.255 174.600 -0.201 0.000 1.011 21 S CA -0.051 57.953 58.200 -0.326 0.000 1.102 21 S CB -1.470 61.642 63.200 -0.145 0.000 0.812 21 S HN 0.447 nan 8.310 nan 0.000 0.486 22 Y N -4.328 115.968 120.300 -0.008 0.000 2.656 22 Y HA 0.728 5.278 4.550 -0.000 0.000 0.334 22 Y C -3.590 172.438 175.900 0.214 0.000 1.179 22 Y CA -3.612 54.519 58.100 0.053 0.000 1.050 22 Y CB -0.240 38.249 38.460 0.047 0.000 1.308 22 Y HN -0.194 nan 8.280 nan 0.000 0.456 23 P HA 0.131 nan 4.420 nan 0.000 0.265 23 P C -0.755 176.922 177.300 0.629 0.000 1.187 23 P CA 1.006 64.321 63.100 0.358 0.000 0.766 23 P CB 0.183 31.929 31.700 0.077 0.000 0.820 24 H N 1.376 120.750 119.070 0.507 0.000 2.948 24 H HA 0.573 5.129 4.556 -0.000 0.000 0.315 24 H C -0.874 174.651 175.328 0.329 0.000 1.360 24 H CA -1.104 55.231 56.048 0.477 0.000 1.125 24 H CB 0.626 30.578 29.762 0.317 0.000 1.844 24 H HN 0.294 nan 8.280 nan 0.000 0.529 25 I N -0.961 119.725 120.570 0.194 0.000 2.603 25 I HA 0.909 5.079 4.170 -0.000 0.000 0.300 25 I C -0.272 175.910 176.117 0.108 0.000 1.017 25 I CA -0.855 60.422 61.300 -0.039 0.000 1.098 25 I CB 2.275 40.156 38.000 -0.198 0.000 1.279 25 I HN 0.833 nan 8.210 nan 0.000 0.437 26 G N 4.651 113.495 108.800 0.074 0.000 2.660 26 G HA2 0.634 4.593 3.960 -0.000 0.000 0.290 26 G HA3 0.634 4.593 3.960 -0.000 0.000 0.290 26 G C -1.595 173.349 174.900 0.075 0.000 1.432 26 G CA -0.841 44.321 45.100 0.104 0.000 0.807 26 G HN 0.643 nan 8.290 nan 0.000 0.485 27 I N 1.576 122.170 120.570 0.039 0.000 2.328 27 I HA 0.262 4.431 4.170 -0.000 0.000 0.287 27 I C -1.075 175.025 176.117 -0.028 0.000 1.012 27 I CA -0.729 60.593 61.300 0.037 0.000 1.195 27 I CB 1.690 39.713 38.000 0.039 0.000 1.350 27 I HN 0.194 nan 8.210 nan 0.000 0.464 28 D N 7.932 128.364 120.400 0.054 0.000 2.280 28 D HA 0.393 5.033 4.640 -0.000 0.000 0.236 28 D C -0.250 176.110 176.300 0.101 0.000 1.082 28 D CA -0.202 53.827 54.000 0.047 0.000 0.834 28 D CB 2.173 43.059 40.800 0.143 0.000 1.100 28 D HN 0.169 nan 8.370 nan 0.000 0.486 29 I N 2.464 123.057 120.570 0.038 0.000 2.371 29 I HA 0.127 4.297 4.170 -0.000 0.000 0.282 29 I C 0.871 177.047 176.117 0.098 0.000 1.031 29 I CA -0.490 60.866 61.300 0.095 0.000 1.180 29 I CB 0.560 38.616 38.000 0.094 0.000 1.336 29 I HN 0.431 nan 8.210 nan 0.000 0.467 30 K N 1.766 122.281 120.400 0.191 0.000 3.193 30 K HA -0.202 4.118 4.320 -0.000 0.000 0.294 30 K C 0.245 176.934 176.600 0.149 0.000 1.185 30 K CA 0.998 57.420 56.287 0.225 0.000 0.866 30 K CB -0.870 31.708 32.500 0.130 0.000 1.227 30 K HN 0.649 nan 8.250 nan 0.000 0.467 31 S N -0.808 114.834 115.700 -0.095 0.000 2.537 31 S HA 0.306 4.776 4.470 -0.000 0.000 0.271 31 S C 0.203 174.156 174.600 -1.078 0.000 1.148 31 S CA -0.332 57.529 58.200 -0.564 0.000 0.868 31 S CB 2.306 65.347 63.200 -0.265 0.000 1.115 31 S HN 0.076 nan 8.310 nan 0.000 0.461 32 V N 3.932 123.007 119.914 -1.398 0.000 2.970 32 V HA 0.202 4.322 4.120 -0.000 0.000 0.260 32 V C 0.927 176.796 176.094 -0.375 0.000 1.100 32 V CA 1.241 62.979 62.300 -0.937 0.000 1.122 32 V CB -0.572 30.920 31.823 -0.552 0.000 0.721 32 V HN 0.718 nan 8.190 nan 0.000 0.483 33 R N 1.648 121.958 120.500 -0.317 0.000 2.419 33 R HA 0.258 4.598 4.340 -0.000 0.000 0.305 33 R C 0.461 176.665 176.300 -0.159 0.000 1.242 33 R CA -0.064 55.930 56.100 -0.178 0.000 1.105 33 R CB 0.285 30.497 30.300 -0.147 0.000 1.116 33 R HN 0.374 nan 8.270 nan 0.000 0.523 34 S N 2.708 118.340 115.700 -0.114 0.000 2.599 34 S HA -0.058 4.412 4.470 -0.000 0.000 0.303 34 S C 1.212 175.721 174.600 -0.153 0.000 1.267 34 S CA -0.011 58.128 58.200 -0.101 0.000 1.055 34 S CB 0.612 63.798 63.200 -0.022 0.000 0.790 34 S HN 0.453 nan 8.310 nan 0.000 0.500 35 K N 1.185 121.428 120.400 -0.262 0.000 2.366 35 K HA 0.133 4.453 4.320 -0.000 0.000 0.198 35 K C 0.432 176.836 176.600 -0.328 0.000 1.044 35 K CA 0.765 56.817 56.287 -0.392 0.000 0.973 35 K CB -0.049 31.933 32.500 -0.865 0.000 0.767 35 K HN 0.523 nan 8.250 nan 0.000 0.475 36 K N 0.069 120.330 120.400 -0.231 0.000 2.572 36 K HA 0.166 4.485 4.320 -0.000 0.000 0.263 36 K C -1.314 175.291 176.600 0.008 0.000 0.932 36 K CA -0.305 55.943 56.287 -0.064 0.000 0.838 36 K CB 1.569 34.073 32.500 0.007 0.000 1.366 36 K HN 0.030 nan 8.250 nan 0.000 0.425 37 T N -0.409 114.179 114.554 0.058 0.000 2.812 37 T HA 0.942 5.291 4.350 -0.000 0.000 0.294 37 T C -1.237 173.558 174.700 0.157 0.000 1.159 37 T CA -0.669 61.505 62.100 0.123 0.000 1.008 37 T CB 1.736 70.670 68.868 0.110 0.000 1.289 37 T HN 0.759 nan 8.240 nan 0.000 0.514 38 A N 0.827 123.785 122.820 0.229 0.000 2.547 38 A HA 0.716 5.036 4.320 -0.000 0.000 0.297 38 A C -0.586 177.207 177.584 0.348 0.000 1.056 38 A CA -0.987 51.189 52.037 0.233 0.000 0.688 38 A CB 1.493 20.589 19.000 0.161 0.000 1.282 38 A HN 1.077 nan 8.150 nan 0.000 0.400 39 K N 0.850 121.426 120.400 0.292 0.000 2.448 39 K HA 0.181 4.501 4.320 -0.000 0.000 0.278 39 K C -1.084 175.710 176.600 0.324 0.000 1.009 39 K CA 0.282 56.703 56.287 0.223 0.000 0.995 39 K CB 0.394 32.727 32.500 -0.279 0.000 0.917 39 K HN 0.651 nan 8.250 nan 0.000 0.481 40 W N 5.686 127.084 121.300 0.164 0.000 2.554 40 W HA 0.292 4.952 4.660 -0.001 0.000 0.324 40 W C -1.131 175.473 176.519 0.143 0.000 1.018 40 W CA -1.097 56.338 57.345 0.149 0.000 1.243 40 W CB 0.754 30.310 29.460 0.161 0.000 1.345 40 W HN 0.504 nan 8.180 nan 0.000 0.441 41 N N 7.207 125.927 118.700 0.033 0.000 2.895 41 N HA 0.014 4.754 4.740 -0.000 0.000 0.277 41 N C 0.290 175.568 175.510 -0.386 0.000 1.185 41 N CA -0.024 52.937 53.050 -0.148 0.000 1.106 41 N CB 0.407 38.880 38.487 -0.024 0.000 1.422 41 N HN 0.396 nan 8.380 nan 0.000 0.521 42 M N 1.607 120.710 119.600 -0.828 0.000 2.252 42 M HA -0.025 4.455 4.480 -0.000 0.000 0.348 42 M C -0.322 175.704 176.300 -0.457 0.000 1.334 42 M CA 0.683 55.422 55.300 -0.934 0.000 1.071 42 M CB 0.207 32.084 32.600 -1.206 0.000 1.763 42 M HN 0.296 nan 8.290 nan 0.000 0.452 43 Q N 3.876 123.385 119.800 -0.486 0.000 2.425 43 Q HA 0.230 4.570 4.340 -0.000 0.000 0.254 43 Q C -0.542 175.290 176.000 -0.281 0.000 1.032 43 Q CA -0.519 54.966 55.803 -0.530 0.000 0.798 43 Q CB 0.783 28.949 28.738 -0.952 0.000 1.210 43 Q HN 0.578 nan 8.270 nan 0.000 0.491 44 N N 1.414 120.018 118.700 -0.160 0.000 2.411 44 N HA -0.035 4.705 4.740 -0.000 0.000 0.265 44 N C 0.813 176.299 175.510 -0.039 0.000 1.266 44 N CA 1.898 54.913 53.050 -0.057 0.000 0.889 44 N CB 0.560 39.013 38.487 -0.057 0.000 1.069 44 N HN 0.888 nan 8.380 nan 0.000 0.476 45 G N 2.468 111.284 108.800 0.026 0.000 2.175 45 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 45 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 45 G C -0.120 174.802 174.900 0.037 0.000 0.982 45 G CA 0.225 45.343 45.100 0.031 0.000 0.641 45 G HN 0.624 nan 8.290 nan 0.000 0.527 46 K N 0.005 120.428 120.400 0.038 0.000 2.208 46 K HA 0.652 4.972 4.320 -0.000 0.000 0.247 46 K C 0.029 176.749 176.600 0.201 0.000 0.953 46 K CA -0.945 55.384 56.287 0.070 0.000 0.837 46 K CB 2.811 35.284 32.500 -0.046 0.000 1.131 46 K HN -0.000 nan 8.250 nan 0.000 0.431 47 V N 2.147 122.135 119.914 0.122 0.000 2.470 47 V HA 0.244 4.364 4.120 -0.000 0.000 0.276 47 V C 0.650 176.677 176.094 -0.111 0.000 1.040 47 V CA -0.041 62.252 62.300 -0.011 0.000 1.008 47 V CB 0.784 32.602 31.823 -0.008 0.000 0.990 47 V HN 0.940 nan 8.190 nan 0.000 0.477 48 G N 3.477 111.859 108.800 -0.697 0.000 2.735 48 G HA2 0.724 4.684 3.960 -0.000 0.000 0.301 48 G HA3 0.724 4.684 3.960 -0.000 0.000 0.301 48 G C -0.783 173.556 174.900 -0.934 0.000 1.279 48 G CA -0.506 43.956 45.100 -1.063 0.000 1.019 48 G HN 0.568 nan 8.290 nan 0.000 0.497 49 T N -0.260 113.984 114.554 -0.516 0.000 2.886 49 T HA 0.681 5.031 4.350 -0.000 0.000 0.292 49 T C -0.404 174.204 174.700 -0.155 0.000 1.012 49 T CA -0.129 61.819 62.100 -0.252 0.000 0.982 49 T CB 1.709 70.486 68.868 -0.153 0.000 1.018 49 T HN 0.978 nan 8.240 nan 0.000 0.451 50 A N 2.315 124.948 122.820 -0.311 0.000 2.355 50 A HA 0.767 5.087 4.320 -0.000 0.000 0.317 50 A C -1.234 176.186 177.584 -0.273 0.000 1.094 50 A CA -0.587 51.191 52.037 -0.431 0.000 0.764 50 A CB 0.866 19.258 19.000 -1.014 0.000 1.230 50 A HN 0.948 nan 8.150 nan 0.000 0.448 51 H N 1.226 120.170 119.070 -0.210 0.000 2.924 51 H HA 0.644 5.200 4.556 -0.000 0.000 0.333 51 H C -1.608 173.679 175.328 -0.069 0.000 0.979 51 H CA -0.322 55.658 56.048 -0.113 0.000 1.326 51 H CB 0.758 30.470 29.762 -0.083 0.000 1.600 51 H HN 0.495 nan 8.280 nan 0.000 0.520 52 I N 6.632 126.972 120.570 -0.383 0.000 2.441 52 I HA 0.382 4.551 4.170 -0.000 0.000 0.295 52 I C -0.375 175.582 176.117 -0.267 0.000 0.994 52 I CA -0.583 60.603 61.300 -0.190 0.000 1.144 52 I CB 1.492 39.454 38.000 -0.063 0.000 1.314 52 I HN 0.564 nan 8.210 nan 0.000 0.445 53 I N 2.834 123.311 120.570 -0.154 0.000 2.865 53 I HA 0.700 4.870 4.170 -0.000 0.000 0.302 53 I C -1.745 174.228 176.117 -0.240 0.000 1.140 53 I CA -1.026 60.138 61.300 -0.225 0.000 1.021 53 I CB 2.529 40.451 38.000 -0.129 0.000 1.233 53 I HN 0.623 nan 8.210 nan 0.000 0.427 54 Y N 3.575 123.518 120.300 -0.595 0.000 2.565 54 Y HA 0.544 5.094 4.550 -0.000 0.000 0.330 54 Y C -2.047 173.597 175.900 -0.428 0.000 1.150 54 Y CA -0.653 57.115 58.100 -0.554 0.000 1.055 54 Y CB 1.954 39.872 38.460 -0.904 0.000 1.337 54 Y HN 0.958 nan 8.280 nan 0.000 0.457 55 N N 0.327 118.378 118.700 -1.082 0.000 2.367 55 N HA 0.304 5.043 4.740 -0.000 0.000 0.278 55 N C -0.552 174.504 175.510 -0.756 0.000 1.117 55 N CA -0.236 52.426 53.050 -0.647 0.000 0.867 55 N CB 1.824 40.098 38.487 -0.355 0.000 1.649 55 N HN 0.488 nan 8.380 nan 0.000 0.479 56 S N 0.176 115.684 115.700 -0.320 0.000 2.474 56 S HA -0.099 4.371 4.470 -0.000 0.000 0.235 56 S C 1.311 175.822 174.600 -0.148 0.000 0.997 56 S CA 0.837 58.947 58.200 -0.150 0.000 0.949 56 S CB -0.479 62.730 63.200 0.015 0.000 0.766 56 S HN 0.382 nan 8.310 nan 0.000 0.517 57 V N 2.582 122.394 119.914 -0.171 0.000 2.255 57 V HA -0.115 4.005 4.120 -0.000 0.000 0.243 57 V C 2.336 178.347 176.094 -0.138 0.000 1.038 57 V CA 2.089 64.313 62.300 -0.127 0.000 1.008 57 V CB -0.675 31.078 31.823 -0.116 0.000 0.645 57 V HN 0.429 nan 8.190 nan 0.000 0.449 58 D N -0.606 119.682 120.400 -0.186 0.000 2.249 58 D HA -0.003 4.637 4.640 -0.000 0.000 0.205 58 D C 0.954 177.147 176.300 -0.177 0.000 0.962 58 D CA 0.299 54.199 54.000 -0.167 0.000 0.860 58 D CB -0.154 40.541 40.800 -0.176 0.000 0.955 58 D HN 0.415 nan 8.370 nan 0.000 0.505 59 K N 0.044 120.282 120.400 -0.270 0.000 3.244 59 K HA -0.231 4.088 4.320 -0.000 0.000 0.270 59 K C -0.006 176.547 176.600 -0.079 0.000 1.016 59 K CA 0.272 56.460 56.287 -0.165 0.000 0.754 59 K CB -1.057 31.424 32.500 -0.032 0.000 1.326 59 K HN 0.083 nan 8.250 nan 0.000 0.465 60 R N 1.214 121.592 120.500 -0.203 0.000 2.502 60 R HA 0.390 4.729 4.340 -0.000 0.000 0.300 60 R C -1.437 174.907 176.300 0.074 0.000 0.984 60 R CA -0.898 55.179 56.100 -0.038 0.000 0.882 60 R CB 0.962 31.212 30.300 -0.083 0.000 1.180 60 R HN 0.144 nan 8.270 nan 0.000 0.444 61 L N 3.113 124.497 121.223 0.269 0.000 2.264 61 L HA 0.548 4.888 4.340 -0.000 0.000 0.289 61 L C -1.194 175.787 176.870 0.186 0.000 1.044 61 L CA 0.420 55.447 54.840 0.312 0.000 0.807 61 L CB 1.662 43.939 42.059 0.363 0.000 1.192 61 L HN 0.594 nan 8.230 nan 0.000 0.425 62 S N 3.418 119.187 115.700 0.116 0.000 2.599 62 S HA 0.987 5.457 4.470 -0.000 0.000 0.294 62 S C -0.906 173.739 174.600 0.075 0.000 1.094 62 S CA -0.404 57.849 58.200 0.088 0.000 0.931 62 S CB 1.874 65.103 63.200 0.049 0.000 1.093 62 S HN 0.948 nan 8.310 nan 0.000 0.488 63 A N 1.254 124.114 122.820 0.067 0.000 2.549 63 A HA 0.821 5.141 4.320 -0.000 0.000 0.297 63 A C -1.545 176.052 177.584 0.022 0.000 1.061 63 A CA -0.643 51.418 52.037 0.039 0.000 0.690 63 A CB 1.310 20.334 19.000 0.040 0.000 1.287 63 A HN 0.629 nan 8.150 nan 0.000 0.402 64 V N 1.411 121.331 119.914 0.011 0.000 2.638 64 V HA 0.662 4.782 4.120 -0.000 0.000 0.306 64 V C -0.700 175.360 176.094 -0.057 0.000 1.052 64 V CA -0.572 61.727 62.300 -0.001 0.000 0.885 64 V CB 1.748 33.588 31.823 0.029 0.000 0.999 64 V HN 0.788 nan 8.190 nan 0.000 0.424 65 V N 3.421 123.283 119.914 -0.087 0.000 2.656 65 V HA 0.914 5.034 4.120 -0.000 0.000 0.307 65 V C -0.259 175.817 176.094 -0.030 0.000 1.051 65 V CA -0.263 61.954 62.300 -0.138 0.000 0.893 65 V CB 2.165 33.759 31.823 -0.381 0.000 0.999 65 V HN 1.113 nan 8.190 nan 0.000 0.426 66 S N 3.222 118.880 115.700 -0.070 0.000 2.587 66 S HA 0.805 5.274 4.470 -0.000 0.000 0.269 66 S C -1.756 172.735 174.600 -0.182 0.000 1.154 66 S CA -0.871 57.320 58.200 -0.015 0.000 0.824 66 S CB 1.545 64.759 63.200 0.024 0.000 1.118 66 S HN 0.411 nan 8.310 nan 0.000 0.462 67 Y N 0.156 120.515 120.300 0.099 0.000 2.524 67 Y HA 0.643 5.193 4.550 -0.000 0.000 0.344 67 Y C -2.561 173.353 175.900 0.023 0.000 1.012 67 Y CA -2.160 55.967 58.100 0.046 0.000 1.068 67 Y CB 1.227 39.725 38.460 0.063 0.000 1.249 67 Y HN 0.465 nan 8.280 nan 0.000 0.468 68 P HA 0.031 nan 4.420 nan 0.000 0.265 68 P C -0.593 176.759 177.300 0.086 0.000 1.187 68 P CA 0.611 63.764 63.100 0.088 0.000 0.766 68 P CB 0.221 31.959 31.700 0.062 0.000 0.820 69 N N -1.154 117.581 118.700 0.058 0.000 2.708 69 N HA -0.187 4.553 4.740 -0.000 0.000 0.251 69 N C -0.272 175.272 175.510 0.057 0.000 1.123 69 N CA 0.717 53.794 53.050 0.046 0.000 0.739 69 N CB -1.213 37.293 38.487 0.032 0.000 1.113 69 N HN 0.546 nan 8.380 nan 0.000 0.561 70 A N -0.590 122.282 122.820 0.087 0.000 2.430 70 A HA 0.587 4.907 4.320 -0.000 0.000 0.300 70 A C -0.659 176.988 177.584 0.105 0.000 1.124 70 A CA -0.675 51.422 52.037 0.101 0.000 0.766 70 A CB 1.303 20.395 19.000 0.155 0.000 1.328 70 A HN 0.074 nan 8.150 nan 0.000 0.424 71 D N 1.259 121.719 120.400 0.099 0.000 2.362 71 D HA 0.383 5.022 4.640 -0.000 0.000 0.242 71 D C 0.373 176.753 176.300 0.132 0.000 1.132 71 D CA 0.716 54.772 54.000 0.092 0.000 0.907 71 D CB 1.155 42.000 40.800 0.075 0.000 1.195 71 D HN 0.574 nan 8.370 nan 0.000 0.429 72 S N -0.214 115.549 115.700 0.104 0.000 2.565 72 S HA 0.703 5.173 4.470 -0.000 0.000 0.290 72 S C -0.301 174.370 174.600 0.118 0.000 1.150 72 S CA -1.035 57.233 58.200 0.112 0.000 1.058 72 S CB 1.924 65.160 63.200 0.060 0.000 1.032 72 S HN 0.472 nan 8.310 nan 0.000 0.510 73 A N 2.032 124.935 122.820 0.139 0.000 2.301 73 A HA 0.714 5.034 4.320 -0.000 0.000 0.312 73 A C 0.105 177.726 177.584 0.062 0.000 1.182 73 A CA -0.570 51.546 52.037 0.131 0.000 0.826 73 A CB 0.461 19.578 19.000 0.195 0.000 1.134 73 A HN 0.801 nan 8.150 nan 0.000 0.501 74 T N 1.042 115.636 114.554 0.066 0.000 2.876 74 T HA 0.606 4.956 4.350 -0.000 0.000 0.289 74 T C -1.257 173.483 174.700 0.066 0.000 1.014 74 T CA -0.395 61.736 62.100 0.052 0.000 0.986 74 T CB 1.567 70.465 68.868 0.049 0.000 1.021 74 T HN 0.978 nan 8.240 nan 0.000 0.458 75 V N 1.860 121.814 119.914 0.066 0.000 2.851 75 V HA 0.828 4.948 4.120 -0.000 0.000 0.307 75 V C -1.153 175.002 176.094 0.101 0.000 1.129 75 V CA -0.261 62.092 62.300 0.088 0.000 0.932 75 V CB 2.351 34.228 31.823 0.090 0.000 1.024 75 V HN 0.894 nan 8.190 nan 0.000 0.426 76 S N 4.729 120.504 115.700 0.125 0.000 2.569 76 S HA 0.882 5.352 4.470 -0.000 0.000 0.280 76 S C -2.029 172.713 174.600 0.237 0.000 1.111 76 S CA -0.398 57.888 58.200 0.144 0.000 0.887 76 S CB 1.817 65.071 63.200 0.091 0.000 1.095 76 S HN 1.034 nan 8.310 nan 0.000 0.476 77 Y N 1.632 121.975 120.300 0.071 0.000 2.480 77 Y HA 0.330 4.880 4.550 -0.000 0.000 0.329 77 Y C -1.540 174.409 175.900 0.082 0.000 1.127 77 Y CA -0.840 57.303 58.100 0.072 0.000 1.037 77 Y CB 1.365 39.874 38.460 0.082 0.000 1.320 77 Y HN 0.622 nan 8.280 nan 0.000 0.446 78 D N 5.108 125.191 120.400 -0.529 0.000 2.317 78 D HA 0.374 5.014 4.640 -0.000 0.000 0.252 78 D C -1.073 174.976 176.300 -0.418 0.000 1.174 78 D CA 0.413 54.193 54.000 -0.366 0.000 0.866 78 D CB 1.990 42.605 40.800 -0.309 0.000 1.127 78 D HN 0.330 nan 8.370 nan 0.000 0.467 79 V N 2.705 122.589 119.914 -0.049 0.000 2.752 79 V HA 0.087 4.206 4.120 -0.000 0.000 0.302 79 V C -1.549 174.632 176.094 0.144 0.000 1.133 79 V CA -0.840 61.502 62.300 0.070 0.000 0.919 79 V CB 2.381 34.346 31.823 0.237 0.000 1.026 79 V HN 0.332 nan 8.190 nan 0.000 0.429 80 D N 5.593 126.035 120.400 0.070 0.000 2.441 80 D HA 0.296 4.936 4.640 -0.000 0.000 0.221 80 D C 1.264 177.564 176.300 0.002 0.000 1.156 80 D CA -0.093 53.938 54.000 0.052 0.000 0.896 80 D CB 1.155 41.942 40.800 -0.021 0.000 1.028 80 D HN 0.607 nan 8.370 nan 0.000 0.509 81 L N 2.333 123.566 121.223 0.017 0.000 2.349 81 L HA -0.156 4.184 4.340 -0.000 0.000 0.220 81 L C 1.251 177.982 176.870 -0.231 0.000 1.130 81 L CA 0.711 55.515 54.840 -0.061 0.000 0.791 81 L CB -0.126 41.882 42.059 -0.085 0.000 0.918 81 L HN 0.307 nan 8.230 nan 0.000 0.444 82 D N -0.047 120.071 120.400 -0.471 0.000 2.218 82 D HA -0.134 4.506 4.640 -0.000 0.000 0.204 82 D C 1.496 177.411 176.300 -0.642 0.000 0.976 82 D CA 0.929 54.256 54.000 -1.121 0.000 0.853 82 D CB -0.218 40.002 40.800 -0.967 0.000 0.939 82 D HN 0.365 nan 8.370 nan 0.000 0.481 83 N N -0.252 118.277 118.700 -0.284 0.000 2.236 83 N HA 0.034 4.774 4.740 -0.000 0.000 0.196 83 N C 1.270 176.766 175.510 -0.024 0.000 1.114 83 N CA 0.095 53.071 53.050 -0.124 0.000 0.859 83 N CB 1.449 39.890 38.487 -0.078 0.000 0.982 83 N HN 0.105 nan 8.380 nan 0.000 0.493 84 V N -0.121 119.793 119.914 -0.000 0.000 3.219 84 V HA 0.280 4.400 4.120 -0.000 0.000 0.240 84 V C 0.705 176.872 176.094 0.121 0.000 1.222 84 V CA 0.449 62.789 62.300 0.067 0.000 1.181 84 V CB 0.712 32.580 31.823 0.075 0.000 0.941 84 V HN 0.009 nan 8.190 nan 0.000 0.471 85 L N 1.860 123.191 121.223 0.179 0.000 2.322 85 L HA 0.520 4.859 4.340 -0.000 0.000 0.269 85 L C -2.406 174.738 176.870 0.456 0.000 1.012 85 L CA -1.875 53.126 54.840 0.267 0.000 0.815 85 L CB 2.012 44.228 42.059 0.262 0.000 1.295 85 L HN 0.042 nan 8.230 nan 0.000 0.438 86 P HA 0.060 nan 4.420 nan 0.000 0.274 86 P C 0.116 177.479 177.300 0.105 0.000 1.256 86 P CA -0.333 62.936 63.100 0.282 0.000 0.795 86 P CB 1.007 32.802 31.700 0.159 0.000 1.038 87 E N 0.271 120.287 120.200 -0.307 0.000 2.097 87 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 87 E C -0.290 175.940 176.600 -0.616 0.000 1.000 87 E CA 1.292 57.075 56.400 -1.028 0.000 0.804 87 E CB -0.034 29.129 29.700 -0.896 0.000 0.740 87 E HN 0.418 nan 8.360 nan 0.000 0.454 88 W N 0.173 121.335 121.300 -0.232 0.000 2.478 88 W HA 0.400 5.060 4.660 -0.000 0.000 0.318 88 W C -0.423 176.052 176.519 -0.073 0.000 1.062 88 W CA -0.844 56.415 57.345 -0.144 0.000 1.210 88 W CB 1.452 30.800 29.460 -0.187 0.000 1.325 88 W HN -0.171 nan 8.180 nan 0.000 0.496 89 V N 0.195 120.214 119.914 0.175 0.000 3.103 89 V HA 0.692 4.812 4.120 -0.000 0.000 0.311 89 V C -0.847 175.283 176.094 0.060 0.000 1.322 89 V CA -1.773 60.579 62.300 0.087 0.000 1.063 89 V CB 2.173 34.012 31.823 0.028 0.000 1.090 89 V HN 0.533 nan 8.190 nan 0.000 0.462 90 R N -0.055 120.435 120.500 -0.017 0.000 2.744 90 R HA 0.821 5.161 4.340 -0.000 0.000 0.279 90 R C -1.327 174.852 176.300 -0.202 0.000 0.977 90 R CA -0.533 55.534 56.100 -0.055 0.000 0.906 90 R CB 2.366 32.639 30.300 -0.046 0.000 1.197 90 R HN 1.009 nan 8.270 nan 0.000 0.463 91 V N -0.810 118.954 119.914 -0.251 0.000 2.667 91 V HA 1.018 5.138 4.120 -0.000 0.000 0.308 91 V C 0.026 175.902 176.094 -0.364 0.000 1.048 91 V CA -0.402 61.615 62.300 -0.471 0.000 0.928 91 V CB 1.624 33.133 31.823 -0.523 0.000 1.004 91 V HN 0.916 nan 8.190 nan 0.000 0.444 92 G N 2.207 110.440 108.800 -0.946 0.000 2.606 92 G HA2 0.650 4.610 3.960 -0.000 0.000 0.300 92 G HA3 0.650 4.610 3.960 -0.000 0.000 0.300 92 G C -1.967 172.390 174.900 -0.904 0.000 1.360 92 G CA -1.003 43.665 45.100 -0.721 0.000 0.783 92 G HN 0.857 nan 8.290 nan 0.000 0.484 93 L N 0.407 121.309 121.223 -0.535 0.000 2.362 93 L HA 0.786 5.126 4.340 -0.000 0.000 0.271 93 L C 0.050 176.895 176.870 -0.043 0.000 1.002 93 L CA -0.816 53.778 54.840 -0.411 0.000 0.818 93 L CB 2.257 43.857 42.059 -0.765 0.000 1.298 93 L HN 0.591 nan 8.230 nan 0.000 0.420 94 S N 1.365 117.053 115.700 -0.020 0.000 2.599 94 S HA 0.973 5.443 4.470 -0.000 0.000 0.287 94 S C -1.364 173.176 174.600 -0.100 0.000 1.105 94 S CA -0.148 58.008 58.200 -0.073 0.000 0.899 94 S CB 2.061 65.137 63.200 -0.206 0.000 1.100 94 S HN 0.816 nan 8.310 nan 0.000 0.482 95 A N 1.427 124.193 122.820 -0.091 0.000 2.608 95 A HA 0.858 5.177 4.320 -0.000 0.000 0.292 95 A C -0.812 176.746 177.584 -0.045 0.000 1.066 95 A CA -0.245 51.759 52.037 -0.055 0.000 0.676 95 A CB 1.113 20.088 19.000 -0.043 0.000 1.277 95 A HN 1.781 nan 8.150 nan 0.000 0.413 96 S N -0.591 115.099 115.700 -0.017 0.000 2.588 96 S HA 0.915 5.385 4.470 -0.000 0.000 0.269 96 S C -0.546 174.058 174.600 0.006 0.000 1.157 96 S CA 0.095 58.286 58.200 -0.015 0.000 0.824 96 S CB 1.439 64.625 63.200 -0.023 0.000 1.126 96 S HN 2.234 nan 8.310 nan 0.000 0.464 97 T N -1.819 112.732 114.554 -0.006 0.000 2.896 97 T HA 0.906 5.255 4.350 -0.000 0.000 0.297 97 T C 0.407 175.085 174.700 -0.037 0.000 1.108 97 T CA -0.221 61.877 62.100 -0.004 0.000 1.004 97 T CB 1.314 70.185 68.868 0.004 0.000 1.159 97 T HN 1.312 nan 8.240 nan 0.000 0.499 98 G N 0.002 108.761 108.800 -0.068 0.000 3.088 98 G HA2 0.432 4.392 3.960 -0.000 0.000 0.197 98 G HA3 0.432 4.392 3.960 -0.000 0.000 0.197 98 G C 0.459 175.259 174.900 -0.167 0.000 1.611 98 G CA -0.040 44.992 45.100 -0.113 0.000 0.771 98 G HN 0.745 nan 8.290 nan 0.000 0.789 99 L N -0.591 120.463 121.223 -0.282 0.000 2.131 99 L HA 0.421 4.761 4.340 -0.000 0.000 0.206 99 L C 0.150 176.700 176.870 -0.532 0.000 1.087 99 L CA 0.671 55.251 54.840 -0.434 0.000 0.767 99 L CB -0.421 41.280 42.059 -0.596 0.000 0.917 99 L HN 0.267 nan 8.230 nan 0.000 0.441 100 Y N 0.989 121.209 120.300 -0.133 0.000 2.419 100 Y HA 0.518 5.068 4.550 -0.000 0.000 0.328 100 Y C 0.386 176.259 175.900 -0.046 0.000 1.162 100 Y CA -1.274 56.780 58.100 -0.077 0.000 1.174 100 Y CB 0.919 39.327 38.460 -0.087 0.000 1.228 100 Y HN -0.007 nan 8.280 nan 0.000 0.473 101 K N 1.001 121.498 120.400 0.162 0.000 2.261 101 K HA 0.778 5.098 4.320 -0.000 0.000 0.242 101 K C -1.292 175.373 176.600 0.109 0.000 1.083 101 K CA -0.878 55.468 56.287 0.098 0.000 0.880 101 K CB 2.786 35.322 32.500 0.060 0.000 1.353 101 K HN 0.853 nan 8.250 nan 0.000 0.486 102 E N -0.891 119.362 120.200 0.089 0.000 2.389 102 E HA 0.145 4.495 4.350 -0.000 0.000 0.281 102 E C -1.425 175.228 176.600 0.088 0.000 1.111 102 E CA -0.881 55.577 56.400 0.096 0.000 0.869 102 E CB 0.699 30.470 29.700 0.119 0.000 1.259 102 E HN 0.669 nan 8.360 nan 0.000 0.434 103 T N -0.234 114.378 114.554 0.097 0.000 2.889 103 T HA 0.459 4.809 4.350 -0.000 0.000 0.291 103 T C -0.171 174.601 174.700 0.119 0.000 0.995 103 T CA -0.700 61.455 62.100 0.091 0.000 1.092 103 T CB 0.361 69.284 68.868 0.092 0.000 0.954 103 T HN 0.499 nan 8.240 nan 0.000 0.506 104 N N 1.241 119.999 118.700 0.096 0.000 2.886 104 N HA 0.264 5.004 4.740 -0.000 0.000 0.285 104 N C -1.012 174.557 175.510 0.099 0.000 1.706 104 N CA -0.559 52.556 53.050 0.108 0.000 0.904 104 N CB 0.940 39.460 38.487 0.055 0.000 1.224 104 N HN 0.603 nan 8.380 nan 0.000 0.488 105 T N 1.268 115.911 114.554 0.148 0.000 2.780 105 T HA 0.287 4.637 4.350 -0.000 0.000 0.294 105 T C 0.233 175.053 174.700 0.200 0.000 0.949 105 T CA -0.164 62.017 62.100 0.134 0.000 1.074 105 T CB 0.971 69.921 68.868 0.136 0.000 0.910 105 T HN 0.111 nan 8.240 nan 0.000 0.501 106 I N 4.596 125.249 120.570 0.138 0.000 2.339 106 I HA 0.221 4.391 4.170 -0.000 0.000 0.290 106 I C 0.428 176.738 176.117 0.322 0.000 0.994 106 I CA -0.678 60.760 61.300 0.228 0.000 1.191 106 I CB 1.359 39.398 38.000 0.064 0.000 1.343 106 I HN 0.540 nan 8.210 nan 0.000 0.458 107 L N 4.620 126.073 121.223 0.384 0.000 2.416 107 L HA 0.126 4.465 4.340 -0.000 0.000 0.216 107 L C 0.792 177.939 176.870 0.461 0.000 1.098 107 L CA 0.610 55.679 54.840 0.381 0.000 0.840 107 L CB -0.266 41.936 42.059 0.239 0.000 0.981 107 L HN 0.786 nan 8.230 nan 0.000 0.462 108 S N -2.861 113.164 115.700 0.541 0.000 2.578 108 S HA 0.552 5.022 4.470 -0.000 0.000 0.272 108 S C -2.087 172.943 174.600 0.717 0.000 1.145 108 S CA -0.811 57.685 58.200 0.494 0.000 0.835 108 S CB 1.600 64.981 63.200 0.302 0.000 1.104 108 S HN 0.088 nan 8.310 nan 0.000 0.458 109 W N 2.234 123.813 121.300 0.466 0.000 3.624 109 W HA 0.689 5.348 4.660 -0.000 0.000 0.312 109 W C -1.516 175.224 176.519 0.369 0.000 1.203 109 W CA -0.103 57.555 57.345 0.521 0.000 1.225 109 W CB 1.424 31.309 29.460 0.707 0.000 1.321 109 W HN 1.420 nan 8.180 nan 0.000 0.506 110 S N 4.724 120.592 115.700 0.280 0.000 2.569 110 S HA 0.893 5.362 4.470 -0.000 0.000 0.280 110 S C -1.727 172.658 174.600 -0.358 0.000 1.111 110 S CA -0.631 57.425 58.200 -0.240 0.000 0.887 110 S CB 2.631 65.779 63.200 -0.087 0.000 1.095 110 S HN 0.771 nan 8.310 nan 0.000 0.476 111 F N 0.729 120.037 119.950 -1.071 0.000 2.596 111 F HA 0.686 5.213 4.527 -0.000 0.000 0.311 111 F C -1.341 174.082 175.800 -0.628 0.000 1.116 111 F CA 0.012 57.512 58.000 -0.834 0.000 0.957 111 F CB 2.132 40.406 39.000 -1.210 0.000 1.250 111 F HN 0.769 nan 8.300 nan 0.000 0.444 112 T N 3.473 117.412 114.554 -1.024 0.000 2.921 112 T HA 0.545 4.894 4.350 -0.000 0.000 0.297 112 T C -1.424 172.819 174.700 -0.762 0.000 1.013 112 T CA -0.795 60.956 62.100 -0.582 0.000 0.990 112 T CB 1.584 70.324 68.868 -0.214 0.000 1.023 112 T HN 0.597 nan 8.240 nan 0.000 0.447 113 S N 2.576 118.042 115.700 -0.389 0.000 2.557 113 S HA 0.676 5.145 4.470 -0.000 0.000 0.291 113 S C -1.406 173.187 174.600 -0.013 0.000 1.116 113 S CA -0.807 57.316 58.200 -0.130 0.000 0.992 113 S CB 0.640 63.914 63.200 0.124 0.000 1.028 113 S HN 0.586 nan 8.310 nan 0.000 0.484 114 K N 3.524 123.932 120.400 0.013 0.000 2.427 114 K HA 0.562 4.882 4.320 -0.000 0.000 0.252 114 K C -1.489 175.121 176.600 0.017 0.000 0.931 114 K CA -0.695 55.597 56.287 0.009 0.000 0.793 114 K CB 2.056 34.549 32.500 -0.012 0.000 1.211 114 K HN 0.527 nan 8.250 nan 0.000 0.426 115 L N 2.809 124.030 121.223 -0.002 0.000 2.372 115 L HA 0.394 4.734 4.340 -0.000 0.000 0.274 115 L C -0.840 176.023 176.870 -0.012 0.000 0.988 115 L CA -0.666 54.157 54.840 -0.027 0.000 0.833 115 L CB 1.803 43.797 42.059 -0.109 0.000 1.236 115 L HN 0.490 nan 8.230 nan 0.000 0.410 116 K N 2.705 123.104 120.400 -0.002 0.000 2.316 116 K HA 0.399 4.719 4.320 -0.000 0.000 0.267 116 K C -0.460 176.145 176.600 0.008 0.000 1.025 116 K CA -0.145 56.148 56.287 0.009 0.000 0.896 116 K CB 1.717 34.221 32.500 0.007 0.000 1.124 116 K HN 0.513 nan 8.250 nan 0.000 0.451 117 S N 2.819 118.527 115.700 0.013 0.000 2.713 117 S HA 0.214 4.683 4.470 -0.000 0.000 0.277 117 S C -0.105 174.509 174.600 0.022 0.000 1.168 117 S CA -0.699 57.511 58.200 0.017 0.000 0.994 117 S CB 0.511 63.722 63.200 0.019 0.000 1.054 117 S HN 0.727 nan 8.310 nan 0.000 0.555 118 N N 1.483 120.198 118.700 0.024 0.000 2.892 118 N HA 0.276 5.016 4.740 -0.000 0.000 0.300 118 N C -1.282 174.243 175.510 0.025 0.000 1.211 118 N CA 0.092 53.156 53.050 0.023 0.000 1.158 118 N CB 0.191 38.692 38.487 0.023 0.000 1.455 118 N HN 0.274 nan 8.380 nan 0.000 0.524 119 S N -0.944 114.773 115.700 0.028 0.000 2.578 119 S HA 0.195 4.665 4.470 -0.000 0.000 0.272 119 S C -0.773 173.854 174.600 0.044 0.000 1.145 119 S CA -1.136 57.084 58.200 0.033 0.000 0.835 119 S CB 0.995 64.216 63.200 0.035 0.000 1.104 119 S HN 0.420 nan 8.310 nan 0.000 0.458 120 T N 1.880 116.462 114.554 0.047 0.000 2.765 120 T HA 0.212 4.561 4.350 -0.000 0.000 0.284 120 T C 0.690 175.473 174.700 0.138 0.000 0.946 120 T CA 0.480 62.620 62.100 0.067 0.000 1.185 120 T CB -0.246 68.656 68.868 0.056 0.000 0.887 120 T HN 0.883 nan 8.240 nan 0.000 0.532 121 H N 0.845 119.913 119.070 -0.003 0.000 3.580 121 H HA -0.188 4.367 4.556 -0.000 0.000 0.224 121 H C 0.130 175.457 175.328 -0.001 0.000 1.047 121 H CA 1.535 57.581 56.048 -0.005 0.000 1.204 121 H CB -1.397 28.362 29.762 -0.005 0.000 1.193 121 H HN 0.900 nan 8.280 nan 0.000 0.319 122 E N 1.788 122.071 120.200 0.139 0.000 1.833 122 E HA 0.090 4.439 4.350 -0.000 0.000 0.258 122 E C -0.113 176.531 176.600 0.073 0.000 1.257 122 E CA 0.453 56.896 56.400 0.072 0.000 1.003 122 E CB 0.122 29.850 29.700 0.046 0.000 1.068 122 E HN 0.261 nan 8.360 nan 0.000 0.422 123 T N 2.748 117.353 114.554 0.085 0.000 2.807 123 T HA 0.303 4.653 4.350 -0.000 0.000 0.279 123 T C -0.204 174.520 174.700 0.041 0.000 0.993 123 T CA -0.871 61.271 62.100 0.070 0.000 0.970 123 T CB 1.001 69.939 68.868 0.116 0.000 0.950 123 T HN 0.171 nan 8.240 nan 0.000 0.441 124 N N 1.487 120.205 118.700 0.030 0.000 2.399 124 N HA 0.790 5.530 4.740 -0.000 0.000 0.295 124 N C -0.855 174.679 175.510 0.040 0.000 1.048 124 N CA -0.433 52.641 53.050 0.039 0.000 0.886 124 N CB 1.663 40.175 38.487 0.040 0.000 1.185 124 N HN 0.860 nan 8.380 nan 0.000 0.487 125 A N 1.002 123.857 122.820 0.058 0.000 2.587 125 A HA 0.792 5.111 4.320 -0.000 0.000 0.293 125 A C -1.876 175.765 177.584 0.095 0.000 1.087 125 A CA -0.498 51.574 52.037 0.058 0.000 0.692 125 A CB 1.210 20.228 19.000 0.030 0.000 1.291 125 A HN 0.541 nan 8.150 nan 0.000 0.407 126 L N 0.772 122.058 121.223 0.105 0.000 2.455 126 L HA 0.864 5.203 4.340 -0.000 0.000 0.264 126 L C -1.174 175.760 176.870 0.107 0.000 0.968 126 L CA -0.041 54.889 54.840 0.150 0.000 0.827 126 L CB 2.201 44.401 42.059 0.235 0.000 1.317 126 L HN 1.058 nan 8.230 nan 0.000 0.407 127 H N 3.823 122.865 119.070 -0.047 0.000 3.026 127 H HA 0.675 5.231 4.556 -0.000 0.000 0.352 127 H C -1.988 173.221 175.328 -0.199 0.000 1.090 127 H CA -0.576 55.352 56.048 -0.200 0.000 1.268 127 H CB 1.291 30.948 29.762 -0.174 0.000 1.816 127 H HN 0.560 nan 8.280 nan 0.000 0.518 128 F N 3.312 122.638 119.950 -1.041 0.000 2.588 128 F HA 0.655 5.182 4.527 -0.000 0.000 0.310 128 F C -1.638 173.451 175.800 -1.184 0.000 1.082 128 F CA -1.393 55.969 58.000 -1.064 0.000 0.929 128 F CB 1.838 40.128 39.000 -1.183 0.000 1.254 128 F HN 0.607 nan 8.300 nan 0.000 0.455 129 M N 3.974 123.128 119.600 -0.743 0.000 2.224 129 M HA 0.628 5.107 4.480 -0.000 0.000 0.281 129 M C -2.572 173.447 176.300 -0.469 0.000 1.025 129 M CA -0.283 54.709 55.300 -0.513 0.000 0.954 129 M CB 1.592 34.041 32.600 -0.251 0.000 1.639 129 M HN 0.636 nan 8.290 nan 0.000 0.461 130 F N 3.877 123.806 119.950 -0.035 0.000 2.427 130 F HA 0.470 4.997 4.527 -0.000 0.000 0.348 130 F C 0.709 176.375 175.800 -0.222 0.000 1.125 130 F CA -0.640 57.231 58.000 -0.215 0.000 0.989 130 F CB 1.205 39.933 39.000 -0.453 0.000 1.165 130 F HN 0.620 nan 8.300 nan 0.000 0.442 131 N N 1.777 120.465 118.700 -0.019 0.000 2.184 131 N HA 0.028 4.768 4.740 -0.000 0.000 0.206 131 N C -0.469 175.023 175.510 -0.029 0.000 1.151 131 N CA 0.245 53.302 53.050 0.011 0.000 0.878 131 N CB 0.877 39.386 38.487 0.037 0.000 1.014 131 N HN 0.717 nan 8.380 nan 0.000 0.512 132 Q N -0.304 119.404 119.800 -0.153 0.000 2.386 132 Q HA 0.350 4.690 4.340 -0.000 0.000 0.274 132 Q C -1.966 173.882 176.000 -0.254 0.000 1.011 132 Q CA -0.484 55.266 55.803 -0.089 0.000 0.867 132 Q CB 1.147 29.893 28.738 0.012 0.000 1.409 132 Q HN -0.137 nan 8.270 nan 0.000 0.395 133 F N 1.433 121.438 119.950 0.093 0.000 2.469 133 F HA 0.613 5.140 4.527 -0.000 0.000 0.332 133 F C 0.453 176.266 175.800 0.022 0.000 1.103 133 F CA -0.440 57.573 58.000 0.023 0.000 0.979 133 F CB 2.210 41.204 39.000 -0.011 0.000 1.137 133 F HN 0.616 nan 8.300 nan 0.000 0.463 134 S N 1.585 117.387 115.700 0.170 0.000 2.730 134 S HA 0.382 4.851 4.470 -0.000 0.000 0.284 134 S C 0.959 175.609 174.600 0.084 0.000 1.153 134 S CA -0.843 57.419 58.200 0.104 0.000 0.995 134 S CB 1.667 64.908 63.200 0.068 0.000 1.058 134 S HN 0.755 nan 8.310 nan 0.000 0.552 135 K N -0.274 120.159 120.400 0.055 0.000 2.147 135 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 135 K C -0.211 176.400 176.600 0.018 0.000 1.049 135 K CA 1.540 57.847 56.287 0.033 0.000 0.936 135 K CB -0.159 32.356 32.500 0.025 0.000 0.722 135 K HN 0.710 nan 8.250 nan 0.000 0.446 136 D N 0.622 121.032 120.400 0.017 0.000 2.483 136 D HA 0.041 4.681 4.640 -0.000 0.000 0.281 136 D C -1.356 174.943 176.300 -0.001 0.000 1.174 136 D CA -0.336 53.664 54.000 0.001 0.000 0.938 136 D CB 0.826 41.623 40.800 -0.005 0.000 1.002 136 D HN -0.118 nan 8.370 nan 0.000 0.501 137 Q N 2.571 122.370 119.800 -0.001 0.000 2.678 137 Q HA 0.155 4.495 4.340 -0.000 0.000 0.222 137 Q C 0.795 176.767 176.000 -0.047 0.000 1.281 137 Q CA -0.003 55.795 55.803 -0.008 0.000 0.994 137 Q CB 0.412 29.150 28.738 0.001 0.000 1.452 137 Q HN 0.275 nan 8.270 nan 0.000 0.570 138 K N 1.029 121.388 120.400 -0.067 0.000 2.360 138 K HA -0.143 4.177 4.320 -0.000 0.000 0.201 138 K C 0.216 176.671 176.600 -0.241 0.000 1.046 138 K CA 1.329 57.530 56.287 -0.144 0.000 0.940 138 K CB 0.280 32.688 32.500 -0.155 0.000 0.748 138 K HN 0.572 nan 8.250 nan 0.000 0.465 139 D N 0.065 120.369 120.400 -0.159 0.000 2.328 139 D HA 0.027 4.667 4.640 -0.000 0.000 0.221 139 D C 0.265 176.471 176.300 -0.156 0.000 1.072 139 D CA 0.108 53.975 54.000 -0.222 0.000 0.850 139 D CB 0.021 40.772 40.800 -0.083 0.000 0.922 139 D HN 0.048 nan 8.370 nan 0.000 0.516 140 L N 0.590 121.775 121.223 -0.064 0.000 2.346 140 L HA 0.466 4.806 4.340 -0.000 0.000 0.276 140 L C -0.308 176.588 176.870 0.044 0.000 1.006 140 L CA -1.001 53.837 54.840 -0.004 0.000 0.817 140 L CB 2.567 44.609 42.059 -0.029 0.000 1.272 140 L HN -0.182 nan 8.230 nan 0.000 0.421 141 I N 4.539 125.144 120.570 0.058 0.000 2.306 141 I HA 0.274 4.443 4.170 -0.000 0.000 0.288 141 I C -0.310 175.816 176.117 0.016 0.000 1.036 141 I CA -0.338 60.989 61.300 0.046 0.000 1.221 141 I CB 0.928 38.927 38.000 -0.001 0.000 1.385 141 I HN 0.328 nan 8.210 nan 0.000 0.472 142 L N 7.085 128.307 121.223 -0.001 0.000 2.305 142 L HA 0.411 4.751 4.340 -0.000 0.000 0.281 142 L C -0.058 176.798 176.870 -0.024 0.000 1.085 142 L CA -0.351 54.476 54.840 -0.022 0.000 0.813 142 L CB 0.808 42.845 42.059 -0.037 0.000 1.157 142 L HN 0.579 nan 8.230 nan 0.000 0.436 143 Q N 1.288 121.069 119.800 -0.031 0.000 2.399 143 Q HA 0.613 4.953 4.340 -0.000 0.000 0.276 143 Q C 0.456 176.428 176.000 -0.047 0.000 1.098 143 Q CA -0.239 55.541 55.803 -0.038 0.000 0.827 143 Q CB 2.447 31.161 28.738 -0.040 0.000 1.386 143 Q HN 0.810 nan 8.270 nan 0.000 0.443 144 G N 1.694 110.465 108.800 -0.048 0.000 2.574 144 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.286 144 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.286 144 G C -0.104 174.770 174.900 -0.044 0.000 1.212 144 G CA 0.417 45.487 45.100 -0.049 0.000 0.979 144 G HN 0.757 nan 8.290 nan 0.000 0.557 145 D N 1.879 122.252 120.400 -0.045 0.000 2.340 145 D HA 0.430 5.070 4.640 -0.000 0.000 0.220 145 D C 1.415 177.688 176.300 -0.044 0.000 1.039 145 D CA 0.879 54.855 54.000 -0.040 0.000 0.866 145 D CB -0.257 40.522 40.800 -0.035 0.000 0.913 145 D HN 0.875 nan 8.370 nan 0.000 0.523 146 A N 1.138 123.926 122.820 -0.055 0.000 2.520 146 A HA 0.418 4.738 4.320 -0.000 0.000 0.245 146 A C 0.805 178.348 177.584 -0.067 0.000 1.072 146 A CA 0.155 52.150 52.037 -0.070 0.000 0.761 146 A CB 0.020 18.970 19.000 -0.083 0.000 1.004 146 A HN 0.178 nan 8.150 nan 0.000 0.499 147 T N -0.620 113.888 114.554 -0.076 0.000 2.883 147 T HA 0.789 5.138 4.350 -0.000 0.000 0.301 147 T C -0.304 174.344 174.700 -0.087 0.000 1.158 147 T CA -0.059 62.002 62.100 -0.064 0.000 1.007 147 T CB 1.553 70.399 68.868 -0.038 0.000 1.186 147 T HN 1.249 nan 8.240 nan 0.000 0.499 148 T N -2.275 112.241 114.554 -0.063 0.000 2.926 148 T HA 0.800 5.150 4.350 -0.000 0.000 0.289 148 T C 1.118 175.827 174.700 0.015 0.000 1.054 148 T CA -0.057 62.014 62.100 -0.048 0.000 1.015 148 T CB 1.188 70.040 68.868 -0.026 0.000 1.167 148 T HN 2.107 nan 8.240 nan 0.000 0.526 149 G N 0.505 109.344 108.800 0.064 0.000 2.345 149 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 149 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 149 G C 0.386 175.323 174.900 0.063 0.000 1.058 149 G CA -0.021 45.120 45.100 0.068 0.000 0.632 149 G HN 1.133 nan 8.290 nan 0.000 0.508 150 T N 2.850 117.433 114.554 0.047 0.000 2.800 150 T HA 0.422 4.772 4.350 -0.000 0.000 0.266 150 T C 0.536 175.275 174.700 0.065 0.000 0.939 150 T CA 1.023 63.151 62.100 0.046 0.000 1.199 150 T CB 0.122 69.010 68.868 0.033 0.000 0.899 150 T HN 0.521 nan 8.240 nan 0.000 0.555 151 D N 2.239 122.679 120.400 0.067 0.000 3.090 151 D HA -0.182 4.458 4.640 -0.000 0.000 0.215 151 D C 1.218 177.580 176.300 0.104 0.000 1.140 151 D CA 1.566 55.612 54.000 0.077 0.000 0.937 151 D CB -1.461 39.383 40.800 0.074 0.000 1.108 151 D HN 1.049 nan 8.370 nan 0.000 0.420 152 G N -0.727 108.146 108.800 0.121 0.000 2.143 152 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.249 152 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.249 152 G C 0.212 175.279 174.900 0.278 0.000 0.981 152 G CA 0.457 45.658 45.100 0.169 0.000 0.665 152 G HN 0.448 nan 8.290 nan 0.000 0.528 153 N N -0.732 118.106 118.700 0.229 0.000 2.518 153 N HA 0.717 5.457 4.740 -0.000 0.000 0.284 153 N C -0.576 174.962 175.510 0.046 0.000 1.230 153 N CA -0.665 52.535 53.050 0.250 0.000 0.941 153 N CB 1.528 40.110 38.487 0.158 0.000 1.219 153 N HN 0.311 nan 8.380 nan 0.000 0.560 154 L N 0.977 122.083 121.223 -0.195 0.000 2.298 154 L HA 0.361 4.701 4.340 -0.000 0.000 0.284 154 L C -0.718 176.033 176.870 -0.198 0.000 1.013 154 L CA -0.286 54.289 54.840 -0.442 0.000 0.824 154 L CB 0.706 42.138 42.059 -1.046 0.000 1.221 154 L HN 0.283 nan 8.230 nan 0.000 0.418 155 E N 6.098 126.222 120.200 -0.127 0.000 2.046 155 E HA 0.185 4.535 4.350 -0.000 0.000 0.279 155 E C 0.818 177.369 176.600 -0.081 0.000 0.989 155 E CA -0.160 56.202 56.400 -0.063 0.000 0.798 155 E CB 1.569 31.252 29.700 -0.029 0.000 1.086 155 E HN 0.770 nan 8.360 nan 0.000 0.399 156 L N 1.455 122.631 121.223 -0.078 0.000 2.056 156 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 156 L C 1.398 178.235 176.870 -0.056 0.000 1.078 156 L CA 1.235 56.025 54.840 -0.083 0.000 0.749 156 L CB -0.250 41.756 42.059 -0.088 0.000 0.901 156 L HN 0.405 nan 8.230 nan 0.000 0.433 157 T N -3.028 111.508 114.554 -0.031 0.000 2.950 157 T HA 0.446 4.796 4.350 -0.000 0.000 0.288 157 T C -0.172 174.520 174.700 -0.013 0.000 1.035 157 T CA -0.974 61.113 62.100 -0.022 0.000 1.028 157 T CB 2.173 71.036 68.868 -0.008 0.000 1.109 157 T HN -0.128 nan 8.240 nan 0.000 0.514 158 R N 0.517 121.009 120.500 -0.014 0.000 2.538 158 R HA 0.420 4.760 4.340 -0.000 0.000 0.282 158 R C -1.158 175.143 176.300 0.002 0.000 1.009 158 R CA 0.163 56.258 56.100 -0.009 0.000 1.063 158 R CB -0.563 29.730 30.300 -0.012 0.000 0.945 158 R HN 0.592 nan 8.270 nan 0.000 0.414 159 V N 4.477 124.394 119.914 0.004 0.000 2.686 159 V HA 0.337 4.456 4.120 -0.000 0.000 0.306 159 V C -0.380 175.720 176.094 0.010 0.000 1.065 159 V CA -0.597 61.711 62.300 0.013 0.000 0.894 159 V CB 2.082 33.916 31.823 0.020 0.000 1.004 159 V HN 1.033 nan 8.190 nan 0.000 0.424 160 S N 2.629 118.336 115.700 0.012 0.000 2.614 160 S HA 0.189 4.659 4.470 -0.000 0.000 0.265 160 S C 1.575 176.183 174.600 0.012 0.000 1.303 160 S CA 0.195 58.401 58.200 0.010 0.000 1.000 160 S CB 1.345 64.551 63.200 0.010 0.000 0.935 160 S HN 1.216 nan 8.310 nan 0.000 0.551 161 S N 1.733 117.439 115.700 0.010 0.000 2.380 161 S HA -0.305 4.165 4.470 -0.000 0.000 0.229 161 S C 1.366 175.975 174.600 0.015 0.000 1.043 161 S CA 1.677 59.884 58.200 0.012 0.000 1.038 161 S CB -1.379 61.827 63.200 0.009 0.000 0.872 161 S HN 1.017 nan 8.310 nan 0.000 0.456 162 N N 1.439 120.147 118.700 0.014 0.000 2.515 162 N HA 0.278 5.017 4.740 -0.000 0.000 0.191 162 N C 1.101 176.623 175.510 0.019 0.000 1.182 162 N CA 0.705 53.765 53.050 0.016 0.000 0.879 162 N CB -0.429 38.066 38.487 0.014 0.000 0.984 162 N HN 0.700 nan 8.380 nan 0.000 0.453 163 G N -1.020 107.793 108.800 0.021 0.000 2.141 163 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.242 163 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.242 163 G C -0.096 174.821 174.900 0.029 0.000 0.982 163 G CA 0.290 45.406 45.100 0.026 0.000 0.662 163 G HN 0.865 nan 8.290 nan 0.000 0.527 164 S N 0.446 116.161 115.700 0.025 0.000 2.565 164 S HA 0.827 5.297 4.470 -0.000 0.000 0.290 164 S C -2.197 172.419 174.600 0.028 0.000 1.150 164 S CA -1.455 56.761 58.200 0.028 0.000 1.058 164 S CB 3.144 66.359 63.200 0.025 0.000 1.032 164 S HN 0.276 nan 8.310 nan 0.000 0.510 165 P HA 0.222 nan 4.420 nan 0.000 0.279 165 P C -1.041 176.275 177.300 0.025 0.000 1.239 165 P CA -0.355 62.765 63.100 0.034 0.000 0.789 165 P CB 0.620 32.349 31.700 0.048 0.000 0.933 166 Q N 1.068 120.878 119.800 0.016 0.000 2.226 166 Q HA 0.497 4.836 4.340 -0.000 0.000 0.256 166 Q C 0.704 176.703 176.000 -0.001 0.000 0.962 166 Q CA -0.522 55.284 55.803 0.005 0.000 0.887 166 Q CB 1.756 30.492 28.738 -0.003 0.000 1.282 166 Q HN 0.545 nan 8.270 nan 0.000 0.449 167 G N -0.050 108.742 108.800 -0.014 0.000 2.562 167 G HA2 0.297 4.257 3.960 -0.000 0.000 0.275 167 G HA3 0.297 4.257 3.960 -0.000 0.000 0.275 167 G C -0.304 174.572 174.900 -0.039 0.000 1.196 167 G CA -0.420 44.661 45.100 -0.033 0.000 0.908 167 G HN 0.656 nan 8.290 nan 0.000 0.524 168 S N -1.564 114.105 115.700 -0.052 0.000 3.631 168 S HA -0.165 4.305 4.470 -0.000 0.000 0.366 168 S C 0.312 174.889 174.600 -0.038 0.000 0.993 168 S CA 0.952 59.123 58.200 -0.049 0.000 1.167 168 S CB -1.570 61.599 63.200 -0.052 0.000 0.909 168 S HN 1.113 nan 8.310 nan 0.000 0.478 169 S N 0.118 115.799 115.700 -0.032 0.000 2.536 169 S HA 0.841 5.311 4.470 -0.000 0.000 0.298 169 S C -0.409 174.170 174.600 -0.035 0.000 1.083 169 S CA -0.236 57.946 58.200 -0.031 0.000 0.995 169 S CB 1.550 64.737 63.200 -0.022 0.000 1.058 169 S HN 0.885 nan 8.310 nan 0.000 0.488 170 V N 0.877 120.765 119.914 -0.044 0.000 2.888 170 V HA 1.001 5.121 4.120 -0.000 0.000 0.309 170 V C 0.133 176.190 176.094 -0.061 0.000 1.114 170 V CA -0.543 61.723 62.300 -0.057 0.000 0.940 170 V CB 1.200 32.981 31.823 -0.069 0.000 1.021 170 V HN 1.138 nan 8.190 nan 0.000 0.426 171 G N 2.440 111.197 108.800 -0.071 0.000 2.720 171 G HA2 0.801 4.761 3.960 -0.000 0.000 0.295 171 G HA3 0.801 4.761 3.960 -0.000 0.000 0.295 171 G C -1.531 173.321 174.900 -0.081 0.000 1.437 171 G CA -0.965 44.092 45.100 -0.072 0.000 0.886 171 G HN 0.763 nan 8.290 nan 0.000 0.509 172 R N -0.705 119.755 120.500 -0.067 0.000 2.774 172 R HA 0.822 5.161 4.340 -0.000 0.000 0.272 172 R C -1.109 175.176 176.300 -0.025 0.000 1.000 172 R CA -0.861 55.219 56.100 -0.033 0.000 0.906 172 R CB 2.649 32.948 30.300 -0.000 0.000 1.227 172 R HN 0.945 nan 8.270 nan 0.000 0.468 173 A N 2.048 124.861 122.820 -0.012 0.000 2.414 173 A HA 0.614 4.934 4.320 -0.000 0.000 0.286 173 A C -1.607 176.029 177.584 0.087 0.000 1.073 173 A CA -0.567 51.473 52.037 0.006 0.000 0.727 173 A CB 0.744 19.711 19.000 -0.055 0.000 1.215 173 A HN 0.354 nan 8.150 nan 0.000 0.430 174 L N 1.875 123.168 121.223 0.117 0.000 2.334 174 L HA 0.617 4.957 4.340 -0.000 0.000 0.273 174 L C -0.138 176.840 176.870 0.179 0.000 1.013 174 L CA -0.477 54.445 54.840 0.137 0.000 0.816 174 L CB 1.171 43.252 42.059 0.037 0.000 1.278 174 L HN 0.669 nan 8.230 nan 0.000 0.431 175 F N 0.845 120.812 119.950 0.029 0.000 2.484 175 F HA 0.061 4.588 4.527 -0.000 0.000 0.360 175 F C 1.150 176.914 175.800 -0.060 0.000 1.101 175 F CA 0.040 57.946 58.000 -0.157 0.000 1.251 175 F CB 0.442 39.156 39.000 -0.478 0.000 1.132 175 F HN 0.488 nan 8.300 nan 0.000 0.570 176 Y N 4.459 124.265 120.300 -0.823 0.000 2.114 176 Y HA -0.082 4.468 4.550 -0.000 0.000 0.282 176 Y C 1.289 176.926 175.900 -0.438 0.000 1.165 176 Y CA 1.627 59.379 58.100 -0.580 0.000 1.148 176 Y CB -0.527 37.587 38.460 -0.576 0.000 0.972 176 Y HN 0.589 nan 8.280 nan 0.000 0.504 177 A N 0.679 123.232 122.820 -0.445 0.000 2.354 177 A HA 0.393 4.713 4.320 -0.000 0.000 0.269 177 A C -2.446 175.205 177.584 0.111 0.000 1.109 177 A CA -1.407 50.599 52.037 -0.051 0.000 0.800 177 A CB -0.237 18.862 19.000 0.165 0.000 1.045 177 A HN 0.152 nan 8.150 nan 0.000 0.489 178 P HA 0.305 nan 4.420 nan 0.000 0.271 178 P C -0.850 176.703 177.300 0.421 0.000 1.218 178 P CA -0.072 63.142 63.100 0.191 0.000 0.780 178 P CB 0.903 32.650 31.700 0.078 0.000 0.901 179 V N 2.764 122.905 119.914 0.378 0.000 2.459 179 V HA 0.181 4.301 4.120 -0.000 0.000 0.295 179 V C 0.161 176.324 176.094 0.115 0.000 1.029 179 V CA -0.463 62.020 62.300 0.305 0.000 0.874 179 V CB 1.090 33.024 31.823 0.185 0.000 0.985 179 V HN 0.576 nan 8.190 nan 0.000 0.438 180 H N 3.884 122.720 119.070 -0.390 0.000 3.008 180 H HA 0.223 4.779 4.556 -0.000 0.000 0.268 180 H C 0.943 176.002 175.328 -0.450 0.000 1.323 180 H CA -0.544 54.865 56.048 -1.065 0.000 1.401 180 H CB 0.789 29.730 29.762 -1.369 0.000 1.556 180 H HN 0.664 nan 8.280 nan 0.000 0.502 181 I N 5.709 126.186 120.570 -0.156 0.000 2.394 181 I HA -0.118 4.051 4.170 -0.000 0.000 0.251 181 I C 0.204 176.402 176.117 0.134 0.000 1.136 181 I CA 0.815 62.139 61.300 0.040 0.000 1.425 181 I CB 0.026 38.103 38.000 0.128 0.000 1.079 181 I HN 0.571 nan 8.210 nan 0.000 0.425 182 W N -0.835 120.405 121.300 -0.100 0.000 3.066 182 W HA 0.611 5.271 4.660 -0.000 0.000 0.330 182 W C -1.178 175.226 176.519 -0.191 0.000 1.253 182 W CA -0.783 56.502 57.345 -0.100 0.000 1.187 182 W CB 0.750 30.217 29.460 0.012 0.000 1.434 182 W HN -0.201 nan 8.180 nan 0.000 0.572 183 E N 0.505 120.888 120.200 0.304 0.000 2.354 183 E HA 0.202 4.552 4.350 -0.000 0.000 0.283 183 E C 0.630 177.464 176.600 0.391 0.000 0.938 183 E CA -0.006 56.495 56.400 0.167 0.000 0.777 183 E CB 2.465 32.070 29.700 -0.159 0.000 1.222 183 E HN 0.446 nan 8.360 nan 0.000 0.423 184 S N 1.197 117.156 115.700 0.432 0.000 2.419 184 S HA -0.131 4.339 4.470 -0.000 0.000 0.235 184 S C 1.242 175.931 174.600 0.149 0.000 1.019 184 S CA 1.298 59.668 58.200 0.284 0.000 0.982 184 S CB -0.053 63.304 63.200 0.262 0.000 0.789 184 S HN 0.302 nan 8.310 nan 0.000 0.490 185 S N 1.459 117.229 115.700 0.118 0.000 2.660 185 S HA 0.588 5.058 4.470 -0.000 0.000 0.227 185 S C 0.456 175.086 174.600 0.050 0.000 0.948 185 S CA 0.017 58.260 58.200 0.072 0.000 0.948 185 S CB 0.019 63.256 63.200 0.062 0.000 0.779 185 S HN 0.714 nan 8.310 nan 0.000 0.487 186 A N 0.945 123.800 122.820 0.058 0.000 2.289 186 A HA 0.537 4.857 4.320 -0.000 0.000 0.298 186 A C 1.187 178.789 177.584 0.031 0.000 1.208 186 A CA -0.496 51.561 52.037 0.035 0.000 0.845 186 A CB 0.394 19.414 19.000 0.033 0.000 1.125 186 A HN 0.166 nan 8.150 nan 0.000 0.517 187 V N 2.839 122.762 119.914 0.016 0.000 2.358 187 V HA -0.069 4.051 4.120 -0.000 0.000 0.246 187 V C 0.618 176.711 176.094 -0.002 0.000 1.047 187 V CA 1.611 63.914 62.300 0.006 0.000 1.035 187 V CB -0.434 31.389 31.823 -0.001 0.000 0.658 187 V HN 0.622 nan 8.190 nan 0.000 0.452 188 V N -0.964 118.949 119.914 -0.000 0.000 2.808 188 V HA 0.845 4.965 4.120 -0.000 0.000 0.308 188 V C -0.605 175.496 176.094 0.012 0.000 1.099 188 V CA -0.334 61.961 62.300 -0.008 0.000 0.920 188 V CB 1.577 33.382 31.823 -0.028 0.000 1.014 188 V HN 0.239 nan 8.190 nan 0.000 0.425 189 A N 3.132 125.973 122.820 0.034 0.000 2.393 189 A HA 1.032 5.352 4.320 -0.000 0.000 0.306 189 A C -0.354 177.290 177.584 0.100 0.000 1.050 189 A CA -0.121 51.969 52.037 0.089 0.000 0.724 189 A CB 1.954 21.054 19.000 0.166 0.000 1.248 189 A HN 1.582 nan 8.150 nan 0.000 0.424 190 S N 0.497 116.266 115.700 0.114 0.000 2.567 190 S HA 0.865 5.335 4.470 -0.000 0.000 0.270 190 S C -0.864 173.812 174.600 0.126 0.000 1.152 190 S CA -0.616 57.624 58.200 0.065 0.000 0.835 190 S CB 1.032 64.190 63.200 -0.070 0.000 1.115 190 S HN 1.934 nan 8.310 nan 0.000 0.459 191 F N -0.855 119.117 119.950 0.038 0.000 2.662 191 F HA 0.920 5.447 4.527 -0.000 0.000 0.312 191 F C -0.977 174.717 175.800 -0.176 0.000 1.113 191 F CA -0.759 57.150 58.000 -0.151 0.000 0.951 191 F CB 1.486 40.443 39.000 -0.071 0.000 1.344 191 F HN 0.955 nan 8.300 nan 0.000 0.462 192 E N 1.496 121.649 120.200 -0.079 0.000 2.335 192 E HA 0.711 5.061 4.350 -0.000 0.000 0.280 192 E C -2.132 174.356 176.600 -0.186 0.000 0.918 192 E CA -0.979 55.325 56.400 -0.160 0.000 0.765 192 E CB 2.211 31.799 29.700 -0.186 0.000 1.218 192 E HN 1.232 nan 8.360 nan 0.000 0.425 193 A N 2.524 125.237 122.820 -0.178 0.000 2.454 193 A HA 0.857 5.177 4.320 -0.000 0.000 0.302 193 A C -1.012 176.512 177.584 -0.100 0.000 1.079 193 A CA -0.504 51.484 52.037 -0.082 0.000 0.731 193 A CB 2.284 21.087 19.000 -0.329 0.000 1.299 193 A HN 0.478 nan 8.150 nan 0.000 0.413 194 T N 1.291 115.959 114.554 0.190 0.000 2.956 194 T HA 0.694 5.043 4.350 -0.000 0.000 0.312 194 T C -1.206 173.790 174.700 0.493 0.000 1.151 194 T CA -0.218 62.023 62.100 0.234 0.000 1.024 194 T CB 0.972 69.988 68.868 0.247 0.000 1.140 194 T HN 1.298 nan 8.240 nan 0.000 0.473 195 F N -0.836 119.266 119.950 0.254 0.000 2.665 195 F HA 0.747 5.273 4.527 -0.000 0.000 0.308 195 F C -0.534 175.432 175.800 0.276 0.000 1.112 195 F CA -1.115 57.070 58.000 0.308 0.000 0.972 195 F CB 0.990 40.142 39.000 0.254 0.000 1.295 195 F HN 0.554 nan 8.300 nan 0.000 0.440 196 T N 0.871 115.660 114.554 0.391 0.000 2.823 196 T HA 0.818 5.168 4.350 -0.000 0.000 0.279 196 T C -0.914 173.978 174.700 0.319 0.000 0.998 196 T CA -0.521 61.672 62.100 0.155 0.000 0.994 196 T CB 1.517 70.429 68.868 0.073 0.000 0.960 196 T HN 0.906 nan 8.240 nan 0.000 0.448 197 F N 1.238 121.318 119.950 0.217 0.000 2.640 197 F HA 0.899 5.426 4.527 -0.000 0.000 0.324 197 F C -1.574 174.356 175.800 0.217 0.000 1.077 197 F CA -2.106 56.044 58.000 0.250 0.000 0.965 197 F CB 1.371 40.554 39.000 0.306 0.000 1.351 197 F HN 0.596 nan 8.300 nan 0.000 0.487 198 L N 2.783 124.221 121.223 0.358 0.000 2.504 198 L HA 0.568 4.907 4.340 -0.000 0.000 0.265 198 L C -1.750 175.320 176.870 0.333 0.000 0.975 198 L CA -0.828 54.173 54.840 0.267 0.000 0.864 198 L CB 1.148 43.307 42.059 0.166 0.000 1.212 198 L HN 0.690 nan 8.230 nan 0.000 0.416 199 I N 4.752 125.564 120.570 0.404 0.000 2.307 199 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 199 I C -0.073 176.164 176.117 0.200 0.000 1.021 199 I CA -0.381 61.109 61.300 0.317 0.000 1.224 199 I CB 1.093 39.324 38.000 0.384 0.000 1.376 199 I HN 0.548 nan 8.210 nan 0.000 0.470 200 K N 4.606 125.093 120.400 0.145 0.000 2.345 200 K HA 0.581 4.901 4.320 -0.000 0.000 0.255 200 K C -1.058 175.590 176.600 0.080 0.000 0.934 200 K CA -0.389 55.956 56.287 0.095 0.000 0.801 200 K CB 1.884 34.433 32.500 0.081 0.000 1.137 200 K HN 0.527 nan 8.250 nan 0.000 0.424 201 S N 4.090 119.825 115.700 0.059 0.000 2.619 201 S HA 0.448 4.918 4.470 -0.000 0.000 0.280 201 S C -2.315 172.305 174.600 0.033 0.000 1.150 201 S CA -1.425 56.808 58.200 0.055 0.000 0.978 201 S CB 1.400 64.639 63.200 0.065 0.000 1.041 201 S HN 0.492 nan 8.310 nan 0.000 0.485 202 P HA 0.112 nan 4.420 nan 0.000 0.224 202 P C -0.230 177.082 177.300 0.019 0.000 1.157 202 P CA 0.517 63.632 63.100 0.025 0.000 0.799 202 P CB -0.128 31.591 31.700 0.032 0.000 0.809 203 D N -0.891 119.531 120.400 0.037 0.000 2.348 203 D HA 0.045 4.685 4.640 -0.000 0.000 0.249 203 D C 1.069 177.340 176.300 -0.048 0.000 1.110 203 D CA -0.369 53.648 54.000 0.030 0.000 0.967 203 D CB 0.439 41.309 40.800 0.117 0.000 1.139 203 D HN -0.113 nan 8.370 nan 0.000 0.466 204 S N 0.422 116.049 115.700 -0.123 0.000 2.407 204 S HA -0.255 4.215 4.470 -0.000 0.000 0.244 204 S C 0.672 174.969 174.600 -0.505 0.000 1.077 204 S CA 1.187 59.184 58.200 -0.337 0.000 1.159 204 S CB -1.007 61.957 63.200 -0.393 0.000 1.045 204 S HN 0.683 nan 8.310 nan 0.000 0.438 205 H N 1.914 120.884 119.070 -0.167 0.000 2.727 205 H HA 0.500 5.055 4.556 -0.000 0.000 0.330 205 H C -2.993 172.324 175.328 -0.018 0.000 0.986 205 H CA -2.190 53.796 56.048 -0.103 0.000 1.251 205 H CB 1.235 30.923 29.762 -0.123 0.000 1.493 205 H HN 0.240 nan 8.280 nan 0.000 0.515 206 P HA 0.395 nan 4.420 nan 0.000 0.274 206 P C -0.813 176.643 177.300 0.261 0.000 1.246 206 P CA -0.305 62.893 63.100 0.162 0.000 0.795 206 P CB 1.040 32.805 31.700 0.109 0.000 1.006 207 A N 0.710 123.658 122.820 0.214 0.000 2.599 207 A HA 0.362 4.682 4.320 -0.000 0.000 0.294 207 A C -0.315 177.343 177.584 0.123 0.000 1.055 207 A CA -0.398 51.758 52.037 0.199 0.000 0.683 207 A CB 0.660 19.718 19.000 0.097 0.000 1.278 207 A HN 0.465 nan 8.150 nan 0.000 0.412 208 D N -0.090 120.371 120.400 0.102 0.000 2.422 208 D HA 0.403 5.043 4.640 -0.000 0.000 0.218 208 D C 0.795 177.182 176.300 0.145 0.000 1.047 208 D CA 1.588 55.669 54.000 0.134 0.000 0.885 208 D CB 1.307 42.157 40.800 0.083 0.000 1.035 208 D HN 1.299 nan 8.370 nan 0.000 0.502 209 G N 0.459 109.326 108.800 0.112 0.000 2.361 209 G HA2 0.223 4.182 3.960 -0.000 0.000 0.305 209 G HA3 0.223 4.182 3.960 -0.000 0.000 0.305 209 G C -1.745 173.181 174.900 0.044 0.000 1.367 209 G CA -0.877 44.284 45.100 0.102 0.000 0.951 209 G HN 0.013 nan 8.290 nan 0.000 0.615 210 I N 0.154 120.726 120.570 0.003 0.000 2.785 210 I HA 0.802 4.972 4.170 -0.000 0.000 0.302 210 I C 0.278 176.370 176.117 -0.042 0.000 1.069 210 I CA -1.006 60.268 61.300 -0.044 0.000 1.045 210 I CB 2.276 40.229 38.000 -0.078 0.000 1.236 210 I HN 1.142 nan 8.210 nan 0.000 0.429 211 A N 3.686 126.478 122.820 -0.047 0.000 2.547 211 A HA 0.661 4.980 4.320 -0.000 0.000 0.297 211 A C -1.622 175.989 177.584 0.044 0.000 1.056 211 A CA -0.390 51.665 52.037 0.030 0.000 0.688 211 A CB 1.382 20.407 19.000 0.041 0.000 1.282 211 A HN 0.553 nan 8.150 nan 0.000 0.400 212 F N 3.158 123.100 119.950 -0.012 0.000 2.404 212 F HA 0.801 5.327 4.527 -0.000 0.000 0.339 212 F C -0.748 175.115 175.800 0.106 0.000 1.105 212 F CA -1.192 56.762 58.000 -0.076 0.000 1.087 212 F CB 0.763 39.795 39.000 0.054 0.000 1.143 212 F HN 0.636 nan 8.300 nan 0.000 0.491 213 F N 4.719 124.095 119.950 -0.957 0.000 2.664 213 F HA 0.827 5.354 4.527 -0.000 0.000 0.317 213 F C -1.995 173.333 175.800 -0.788 0.000 1.108 213 F CA -1.581 56.006 58.000 -0.688 0.000 0.957 213 F CB 1.292 40.066 39.000 -0.376 0.000 1.365 213 F HN 0.290 nan 8.300 nan 0.000 0.475 214 I N 2.100 122.452 120.570 -0.362 0.000 2.582 214 I HA 0.661 4.831 4.170 -0.000 0.000 0.292 214 I C -0.737 175.370 176.117 -0.017 0.000 1.066 214 I CA -0.545 60.569 61.300 -0.309 0.000 1.053 214 I CB 2.274 40.138 38.000 -0.227 0.000 1.241 214 I HN 0.940 nan 8.210 nan 0.000 0.421 215 S N 3.550 119.252 115.700 0.004 0.000 2.688 215 S HA 0.486 4.956 4.470 -0.000 0.000 0.275 215 S C -1.178 173.450 174.600 0.045 0.000 1.175 215 S CA -1.151 57.092 58.200 0.071 0.000 0.818 215 S CB 1.413 64.704 63.200 0.152 0.000 1.157 215 S HN 0.645 nan 8.310 nan 0.000 0.482 216 N N 0.450 119.177 118.700 0.045 0.000 2.479 216 N HA 0.141 4.881 4.740 -0.000 0.000 0.257 216 N C 1.213 176.736 175.510 0.021 0.000 1.232 216 N CA -0.406 52.669 53.050 0.041 0.000 0.920 216 N CB 0.358 38.865 38.487 0.033 0.000 1.105 216 N HN 0.692 nan 8.380 nan 0.000 0.444 217 I N 0.266 120.845 120.570 0.015 0.000 2.143 217 I HA -0.353 3.817 4.170 -0.000 0.000 0.245 217 I C 1.398 177.487 176.117 -0.047 0.000 1.068 217 I CA 1.872 63.160 61.300 -0.021 0.000 1.326 217 I CB -0.397 37.578 38.000 -0.041 0.000 1.028 217 I HN 0.637 nan 8.210 nan 0.000 0.412 218 D N 0.187 120.562 120.400 -0.041 0.000 2.319 218 D HA -0.019 4.621 4.640 -0.000 0.000 0.230 218 D C 0.864 177.139 176.300 -0.041 0.000 1.094 218 D CA 0.028 53.998 54.000 -0.050 0.000 0.856 218 D CB -0.325 40.446 40.800 -0.048 0.000 0.915 218 D HN 0.109 nan 8.370 nan 0.000 0.517 219 S N 0.296 115.979 115.700 -0.028 0.000 2.563 219 S HA 0.289 4.758 4.470 -0.000 0.000 0.284 219 S C 0.145 174.713 174.600 -0.052 0.000 1.331 219 S CA -0.129 58.048 58.200 -0.038 0.000 1.047 219 S CB 0.278 63.469 63.200 -0.015 0.000 0.859 219 S HN 0.474 nan 8.310 nan 0.000 0.514 220 S N 3.547 119.197 115.700 -0.082 0.000 2.596 220 S HA 0.517 4.986 4.470 -0.000 0.000 0.270 220 S C -0.623 173.902 174.600 -0.125 0.000 1.155 220 S CA -1.069 57.079 58.200 -0.087 0.000 0.827 220 S CB 0.415 63.575 63.200 -0.067 0.000 1.130 220 S HN 0.705 nan 8.310 nan 0.000 0.467 221 I N 2.194 122.691 120.570 -0.123 0.000 2.662 221 I HA 0.164 4.334 4.170 -0.000 0.000 0.285 221 I C -2.135 173.916 176.117 -0.111 0.000 1.161 221 I CA -1.130 60.087 61.300 -0.140 0.000 1.415 221 I CB -0.219 37.713 38.000 -0.114 0.000 1.385 221 I HN 0.450 nan 8.210 nan 0.000 0.552 222 P HA 0.102 nan 4.420 nan 0.000 0.271 222 P C -0.419 176.843 177.300 -0.063 0.000 1.218 222 P CA -0.210 62.840 63.100 -0.083 0.000 0.780 222 P CB 0.639 32.288 31.700 -0.084 0.000 0.901 223 S N 1.228 116.901 115.700 -0.046 0.000 2.562 223 S HA 0.363 4.833 4.470 -0.000 0.000 0.281 223 S C 1.418 175.999 174.600 -0.031 0.000 1.333 223 S CA 1.002 59.179 58.200 -0.038 0.000 1.052 223 S CB -0.368 62.814 63.200 -0.031 0.000 0.884 223 S HN 0.883 nan 8.310 nan 0.000 0.506 224 G N 2.080 110.860 108.800 -0.032 0.000 2.155 224 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.257 224 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.257 224 G C 0.631 175.516 174.900 -0.024 0.000 0.983 224 G CA 0.563 45.647 45.100 -0.027 0.000 0.676 224 G HN 1.134 nan 8.290 nan 0.000 0.528 225 S N 0.006 115.685 115.700 -0.034 0.000 2.754 225 S HA 0.355 4.825 4.470 -0.000 0.000 0.223 225 S C 1.282 175.861 174.600 -0.035 0.000 0.951 225 S CA 0.931 59.112 58.200 -0.033 0.000 0.954 225 S CB -0.318 62.845 63.200 -0.062 0.000 0.780 225 S HN 1.279 nan 8.310 nan 0.000 0.509 226 T N -1.290 113.244 114.554 -0.034 0.000 2.753 226 T HA 0.627 4.976 4.350 -0.000 0.000 0.309 226 T C 1.284 175.970 174.700 -0.022 0.000 1.043 226 T CA -0.150 61.929 62.100 -0.035 0.000 0.964 226 T CB -0.488 68.355 68.868 -0.041 0.000 1.206 226 T HN 1.192 nan 8.240 nan 0.000 0.528 227 G N 1.394 110.178 108.800 -0.027 0.000 2.578 227 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.275 227 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.275 227 G C 0.737 175.649 174.900 0.019 0.000 1.271 227 G CA 0.914 46.001 45.100 -0.023 0.000 0.941 227 G HN 1.202 nan 8.290 nan 0.000 0.564 228 R N -0.237 120.288 120.500 0.041 0.000 2.244 228 R HA -0.061 4.279 4.340 -0.000 0.000 0.252 228 R C 2.408 178.763 176.300 0.091 0.000 1.177 228 R CA 2.204 58.357 56.100 0.088 0.000 1.004 228 R CB -0.569 29.788 30.300 0.095 0.000 0.873 228 R HN 0.474 nan 8.270 nan 0.000 0.469 229 L N 0.917 122.185 121.223 0.076 0.000 2.465 229 L HA 0.076 4.416 4.340 -0.000 0.000 0.224 229 L C 0.862 177.804 176.870 0.120 0.000 1.145 229 L CA 0.397 55.311 54.840 0.124 0.000 0.834 229 L CB -0.404 41.709 42.059 0.090 0.000 0.944 229 L HN 0.263 nan 8.230 nan 0.000 0.451 230 L N 0.094 121.349 121.223 0.054 0.000 4.312 230 L HA -0.309 4.031 4.340 -0.000 0.000 0.427 230 L C 1.180 177.987 176.870 -0.105 0.000 1.149 230 L CA 0.390 55.228 54.840 -0.002 0.000 0.978 230 L CB -2.526 39.558 42.059 0.040 0.000 1.963 230 L HN 0.547 nan 8.230 nan 0.000 0.970 231 G N -0.972 107.758 108.800 -0.117 0.000 2.168 231 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.257 231 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.257 231 G C 0.589 175.281 174.900 -0.346 0.000 0.997 231 G CA 0.602 45.587 45.100 -0.193 0.000 0.708 231 G HN 0.455 nan 8.290 nan 0.000 0.520 232 L N -2.441 118.534 121.223 -0.414 0.000 2.653 232 L HA 0.475 4.814 4.340 -0.000 0.000 0.230 232 L C 0.607 176.929 176.870 -0.914 0.000 1.055 232 L CA -0.023 54.341 54.840 -0.794 0.000 0.880 232 L CB 0.244 41.648 42.059 -1.092 0.000 1.195 232 L HN 0.114 nan 8.230 nan 0.000 0.492 233 F N 0.507 120.385 119.950 -0.119 0.000 2.492 233 F HA 0.401 4.928 4.527 -0.000 0.000 0.327 233 F C -1.527 174.233 175.800 -0.066 0.000 1.079 233 F CA -2.161 55.791 58.000 -0.081 0.000 0.967 233 F CB 0.582 39.547 39.000 -0.058 0.000 1.169 233 F HN -0.290 nan 8.300 nan 0.000 0.472 234 P HA -0.017 nan 4.420 nan 0.000 0.224 234 P C -0.655 176.678 177.300 0.055 0.000 1.157 234 P CA 1.115 64.245 63.100 0.050 0.000 0.799 234 P CB 0.263 31.983 31.700 0.033 0.000 0.809 235 D N -2.065 118.384 120.400 0.080 0.000 2.664 235 D HA 0.446 5.086 4.640 -0.000 0.000 0.292 235 D C -0.358 175.958 176.300 0.026 0.000 1.214 235 D CA -1.016 53.009 54.000 0.041 0.000 0.932 235 D CB 0.073 40.886 40.800 0.021 0.000 1.420 235 D HN -0.143 nan 8.370 nan 0.000 0.471 236 A N -0.057 122.758 122.820 -0.009 0.000 2.411 236 A HA 0.126 4.445 4.320 -0.000 0.000 0.251 236 A C 0.607 178.146 177.584 -0.076 0.000 1.317 236 A CA -0.418 51.590 52.037 -0.049 0.000 0.904 236 A CB -1.277 17.705 19.000 -0.030 0.000 0.993 236 A HN 0.491 nan 8.150 nan 0.000 0.504 237 N N 0.000 118.662 118.700 -0.064 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 53.012 53.050 -0.063 0.000 0.885 237 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667