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 1qdc_1_A 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 0.000 177.594 177.584 0.016 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.008 19.000 0.014 0.000 0.831 2 D N 1.222 121.624 120.400 0.004 0.000 2.344 2 D HA 0.530 5.168 4.640 -0.003 0.000 0.244 2 D C -0.446 175.872 176.300 0.030 0.000 1.134 2 D CA 0.672 54.674 54.000 0.003 0.000 0.930 2 D CB 0.901 41.675 40.800 -0.043 0.000 1.175 2 D HN 0.384 nan 8.370 nan 0.000 0.437 3 T N 1.817 116.398 114.554 0.044 0.000 2.772 3 T HA 0.450 4.798 4.350 -0.003 0.000 0.288 3 T C -0.056 174.687 174.700 0.071 0.000 0.994 3 T CA -0.612 61.533 62.100 0.074 0.000 0.951 3 T CB 0.646 69.568 68.868 0.090 0.000 0.933 3 T HN 0.109 nan 8.240 nan 0.000 0.447 4 I N 3.556 124.179 120.570 0.090 0.000 2.465 4 I HA 0.514 4.682 4.170 -0.003 0.000 0.291 4 I C -0.491 175.713 176.117 0.145 0.000 1.014 4 I CA -0.953 60.391 61.300 0.072 0.000 1.093 4 I CB 2.039 39.979 38.000 -0.100 0.000 1.267 4 I HN 0.315 nan 8.210 nan 0.000 0.431 5 V N 5.075 125.064 119.914 0.124 0.000 2.483 5 V HA 0.845 4.963 4.120 -0.003 0.000 0.297 5 V C -0.047 176.127 176.094 0.134 0.000 1.027 5 V CA -0.400 61.984 62.300 0.141 0.000 0.855 5 V CB 1.741 33.638 31.823 0.123 0.000 0.995 5 V HN 0.926 nan 8.190 nan 0.000 0.424 6 A N 4.279 127.203 122.820 0.174 0.000 2.556 6 A HA 0.923 5.241 4.320 -0.003 0.000 0.294 6 A C -1.458 176.249 177.584 0.205 0.000 1.091 6 A CA -0.604 51.537 52.037 0.172 0.000 0.704 6 A CB 2.279 21.367 19.000 0.145 0.000 1.300 6 A HN 0.604 nan 8.150 nan 0.000 0.406 7 V N 2.241 122.299 119.914 0.241 0.000 2.350 7 V HA 0.389 4.507 4.120 -0.003 0.000 0.285 7 V C -0.278 175.908 176.094 0.153 0.000 1.014 7 V CA -0.362 62.069 62.300 0.219 0.000 0.831 7 V CB 1.081 33.084 31.823 0.299 0.000 1.000 7 V HN 0.987 nan 8.190 nan 0.000 0.433 8 E N 5.244 125.495 120.200 0.086 0.000 2.214 8 E HA 0.675 5.023 4.350 -0.003 0.000 0.274 8 E C -1.285 175.256 176.600 -0.098 0.000 0.977 8 E CA -0.982 55.431 56.400 0.023 0.000 0.827 8 E CB 1.949 31.679 29.700 0.051 0.000 1.130 8 E HN 0.343 nan 8.360 nan 0.000 0.394 9 L N 2.893 124.013 121.223 -0.171 0.000 2.371 9 L HA 0.224 4.562 4.340 -0.003 0.000 0.262 9 L C -0.707 176.126 176.870 -0.063 0.000 1.054 9 L CA -0.277 54.324 54.840 -0.397 0.000 0.924 9 L CB 0.663 42.330 42.059 -0.653 0.000 1.295 9 L HN 0.605 nan 8.230 nan 0.000 0.441 10 D N 0.614 120.956 120.400 -0.097 0.000 2.339 10 D HA 0.111 4.749 4.640 -0.003 0.000 0.241 10 D C 1.246 177.593 176.300 0.078 0.000 1.183 10 D CA 0.088 54.033 54.000 -0.092 0.000 0.859 10 D CB 1.392 41.950 40.800 -0.404 0.000 1.067 10 D HN 0.570 nan 8.370 nan 0.000 0.484 11 T N 1.270 115.948 114.554 0.207 0.000 3.054 11 T HA -0.022 4.326 4.350 -0.003 0.000 0.259 11 T C 0.677 175.483 174.700 0.177 0.000 1.092 11 T CA 0.293 62.507 62.100 0.189 0.000 1.121 11 T CB -0.081 68.897 68.868 0.184 0.000 0.912 11 T HN 0.338 nan 8.240 nan 0.000 0.489 12 Y N 3.697 124.041 120.300 0.072 0.000 2.328 12 Y HA 0.478 5.025 4.550 -0.003 0.000 0.336 12 Y C -2.828 173.122 175.900 0.085 0.000 0.960 12 Y CA -3.262 54.868 58.100 0.050 0.000 1.134 12 Y CB 2.056 40.550 38.460 0.057 0.000 1.166 12 Y HN -0.058 nan 8.280 nan 0.000 0.464 13 P HA 0.177 nan 4.420 nan 0.000 0.284 13 P C -1.386 175.677 177.300 -0.396 0.000 1.343 13 P CA -0.149 62.738 63.100 -0.355 0.000 0.826 13 P CB 0.377 31.867 31.700 -0.349 0.000 0.956 14 N N 1.716 120.356 118.700 -0.099 0.000 3.105 14 N HA 0.065 4.803 4.740 -0.003 0.000 0.256 14 N C 1.538 177.017 175.510 -0.051 0.000 1.174 14 N CA -0.236 52.818 53.050 0.005 0.000 1.030 14 N CB 0.260 38.818 38.487 0.118 0.000 1.305 14 N HN 0.354 nan 8.380 nan 0.000 0.509 15 T N -2.202 112.292 114.554 -0.100 0.000 2.849 15 T HA -0.217 4.131 4.350 -0.003 0.000 0.270 15 T C 0.917 175.577 174.700 -0.066 0.000 1.066 15 T CA 1.347 63.384 62.100 -0.106 0.000 1.130 15 T CB -0.252 68.544 68.868 -0.121 0.000 0.864 15 T HN 0.316 nan 8.240 nan 0.000 0.481 16 D N 2.321 122.701 120.400 -0.034 0.000 2.182 16 D HA -0.050 4.588 4.640 -0.003 0.000 0.201 16 D C 1.803 178.086 176.300 -0.029 0.000 0.986 16 D CA 1.317 55.304 54.000 -0.023 0.000 0.847 16 D CB -0.509 40.290 40.800 -0.002 0.000 0.942 16 D HN 0.767 nan 8.370 nan 0.000 0.467 17 I N -4.239 116.313 120.570 -0.030 0.000 3.904 17 I HA 0.506 4.674 4.170 -0.003 0.000 0.333 17 I C 1.313 177.393 176.117 -0.062 0.000 1.361 17 I CA 0.005 61.281 61.300 -0.039 0.000 1.116 17 I CB 0.419 38.404 38.000 -0.025 0.000 1.028 17 I HN 0.101 nan 8.210 nan 0.000 0.398 18 G N 0.597 109.350 108.800 -0.079 0.000 2.278 18 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.210 18 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.210 18 G C -0.192 174.614 174.900 -0.157 0.000 1.000 18 G CA -0.092 44.945 45.100 -0.104 0.000 0.635 18 G HN 0.425 nan 8.290 nan 0.000 0.495 19 D N 3.162 123.466 120.400 -0.161 0.000 2.478 19 D HA 0.380 5.018 4.640 -0.003 0.000 0.234 19 D C -1.359 174.691 176.300 -0.416 0.000 1.154 19 D CA -0.299 53.528 54.000 -0.288 0.000 0.874 19 D CB 1.075 41.779 40.800 -0.159 0.000 1.198 19 D HN 0.291 nan 8.370 nan 0.000 0.455 20 P HA 0.074 nan 4.420 nan 0.000 0.276 20 P C -0.336 176.489 177.300 -0.791 0.000 1.261 20 P CA -0.464 62.179 63.100 -0.761 0.000 0.800 20 P CB 0.502 31.586 31.700 -1.028 0.000 1.066 21 S N -0.392 114.879 115.700 -0.716 0.000 2.967 21 S HA 0.198 4.666 4.470 -0.003 0.000 0.254 21 S C -0.075 174.375 174.600 -0.250 0.000 1.089 21 S CA -0.183 57.776 58.200 -0.403 0.000 1.183 21 S CB -1.650 61.441 63.200 -0.182 0.000 0.848 21 S HN 0.506 nan 8.310 nan 0.000 0.477 22 Y N -4.528 115.753 120.300 -0.031 0.000 2.677 22 Y HA 0.643 5.191 4.550 -0.004 0.000 0.334 22 Y C -3.633 172.382 175.900 0.191 0.000 1.196 22 Y CA -3.417 54.699 58.100 0.027 0.000 1.059 22 Y CB -0.286 38.191 38.460 0.029 0.000 1.315 22 Y HN -0.189 nan 8.280 nan 0.000 0.455 23 P HA 0.152 nan 4.420 nan 0.000 0.266 23 P C -0.758 176.907 177.300 0.608 0.000 1.193 23 P CA 0.970 64.266 63.100 0.326 0.000 0.770 23 P CB 0.217 31.928 31.700 0.018 0.000 0.836 24 H N 0.933 120.315 119.070 0.520 0.000 2.967 24 H HA 0.546 5.100 4.556 -0.003 0.000 0.318 24 H C -0.897 174.637 175.328 0.344 0.000 1.375 24 H CA -1.060 55.280 56.048 0.487 0.000 1.132 24 H CB 0.505 30.476 29.762 0.348 0.000 1.848 24 H HN 0.290 nan 8.280 nan 0.000 0.524 25 I N -0.863 119.835 120.570 0.214 0.000 2.603 25 I HA 0.904 5.072 4.170 -0.003 0.000 0.300 25 I C -0.199 175.999 176.117 0.134 0.000 1.017 25 I CA -0.878 60.417 61.300 -0.009 0.000 1.098 25 I CB 2.242 40.147 38.000 -0.159 0.000 1.279 25 I HN 0.807 nan 8.210 nan 0.000 0.437 26 G N 4.655 113.512 108.800 0.095 0.000 2.684 26 G HA2 0.678 4.635 3.960 -0.003 0.000 0.290 26 G HA3 0.678 4.635 3.960 -0.003 0.000 0.290 26 G C -1.612 173.340 174.900 0.087 0.000 1.425 26 G CA -0.822 44.350 45.100 0.120 0.000 0.822 26 G HN 0.630 nan 8.290 nan 0.000 0.482 27 I N 1.371 121.972 120.570 0.052 0.000 2.355 27 I HA 0.281 4.449 4.170 -0.003 0.000 0.288 27 I C -1.103 175.009 176.117 -0.009 0.000 0.999 27 I CA -0.721 60.611 61.300 0.053 0.000 1.163 27 I CB 1.870 39.907 38.000 0.061 0.000 1.316 27 I HN 0.199 nan 8.210 nan 0.000 0.454 28 D N 7.831 128.269 120.400 0.063 0.000 2.256 28 D HA 0.438 5.076 4.640 -0.003 0.000 0.240 28 D C -0.369 175.986 176.300 0.092 0.000 1.062 28 D CA -0.164 53.867 54.000 0.052 0.000 0.832 28 D CB 2.324 43.221 40.800 0.163 0.000 1.135 28 D HN 0.157 nan 8.370 nan 0.000 0.484 29 I N 2.291 122.875 120.570 0.025 0.000 2.437 29 I HA 0.132 4.300 4.170 -0.003 0.000 0.279 29 I C 0.659 176.812 176.117 0.060 0.000 1.028 29 I CA -0.542 60.801 61.300 0.072 0.000 1.142 29 I CB 0.863 38.901 38.000 0.063 0.000 1.266 29 I HN 0.449 nan 8.210 nan 0.000 0.461 30 K N 1.749 122.240 120.400 0.152 0.000 3.274 30 K HA -0.203 4.115 4.320 -0.003 0.000 0.300 30 K C 0.203 176.805 176.600 0.004 0.000 1.230 30 K CA 1.131 57.514 56.287 0.161 0.000 0.884 30 K CB -0.879 31.677 32.500 0.094 0.000 1.242 30 K HN 0.665 nan 8.250 nan 0.000 0.467 31 S N -1.091 114.434 115.700 -0.291 0.000 2.543 31 S HA 0.316 4.784 4.470 -0.003 0.000 0.274 31 S C 0.137 174.056 174.600 -1.135 0.000 1.149 31 S CA -0.383 57.391 58.200 -0.711 0.000 0.866 31 S CB 2.163 65.167 63.200 -0.326 0.000 1.111 31 S HN 0.109 nan 8.310 nan 0.000 0.457 32 V N 3.648 122.785 119.914 -1.294 0.000 2.970 32 V HA 0.215 4.333 4.120 -0.003 0.000 0.260 32 V C 0.913 176.822 176.094 -0.308 0.000 1.100 32 V CA 1.176 63.024 62.300 -0.753 0.000 1.122 32 V CB -0.556 31.045 31.823 -0.370 0.000 0.721 32 V HN 0.720 nan 8.190 nan 0.000 0.483 33 R N 1.618 121.946 120.500 -0.285 0.000 2.325 33 R HA 0.253 4.591 4.340 -0.003 0.000 0.323 33 R C 0.472 176.683 176.300 -0.149 0.000 1.177 33 R CA -0.052 55.949 56.100 -0.165 0.000 1.018 33 R CB 0.281 30.496 30.300 -0.142 0.000 1.070 33 R HN 0.329 nan 8.270 nan 0.000 0.495 34 S N 2.753 118.392 115.700 -0.102 0.000 2.573 34 S HA -0.053 4.415 4.470 -0.003 0.000 0.297 34 S C 1.251 175.765 174.600 -0.143 0.000 1.280 34 S CA -0.043 58.102 58.200 -0.091 0.000 1.061 34 S CB 0.591 63.784 63.200 -0.012 0.000 0.812 34 S HN 0.450 nan 8.310 nan 0.000 0.500 35 K N 1.464 121.718 120.400 -0.244 0.000 2.155 35 K HA 0.101 4.419 4.320 -0.003 0.000 0.203 35 K C 0.547 176.970 176.600 -0.295 0.000 1.052 35 K CA 1.064 57.118 56.287 -0.388 0.000 0.948 35 K CB -0.056 31.892 32.500 -0.920 0.000 0.728 35 K HN 0.497 nan 8.250 nan 0.000 0.448 36 K N 0.265 120.536 120.400 -0.215 0.000 2.525 36 K HA 0.192 4.510 4.320 -0.003 0.000 0.254 36 K C -1.301 175.313 176.600 0.022 0.000 0.934 36 K CA -0.326 55.933 56.287 -0.046 0.000 0.802 36 K CB 1.735 34.260 32.500 0.042 0.000 1.295 36 K HN 0.040 nan 8.250 nan 0.000 0.433 37 T N -0.259 114.335 114.554 0.066 0.000 2.887 37 T HA 0.935 5.282 4.350 -0.003 0.000 0.292 37 T C -1.067 173.733 174.700 0.167 0.000 1.087 37 T CA -0.873 61.309 62.100 0.136 0.000 1.009 37 T CB 1.810 70.745 68.868 0.112 0.000 1.203 37 T HN 0.655 nan 8.240 nan 0.000 0.518 38 A N 1.011 123.974 122.820 0.238 0.000 2.520 38 A HA 0.713 5.031 4.320 -0.003 0.000 0.298 38 A C -0.480 177.304 177.584 0.333 0.000 1.051 38 A CA -1.021 51.152 52.037 0.228 0.000 0.690 38 A CB 1.457 20.552 19.000 0.158 0.000 1.281 38 A HN 1.063 nan 8.150 nan 0.000 0.402 39 K N 0.939 121.489 120.400 0.249 0.000 2.484 39 K HA 0.160 4.478 4.320 -0.003 0.000 0.280 39 K C -1.022 175.745 176.600 0.278 0.000 1.013 39 K CA 0.388 56.755 56.287 0.134 0.000 1.029 39 K CB 0.356 32.662 32.500 -0.322 0.000 0.902 39 K HN 0.654 nan 8.250 nan 0.000 0.481 40 W N 5.951 127.329 121.300 0.130 0.000 2.499 40 W HA 0.306 4.964 4.660 -0.003 0.000 0.320 40 W C -1.108 175.488 176.519 0.128 0.000 1.010 40 W CA -1.134 56.289 57.345 0.130 0.000 1.267 40 W CB 0.714 30.259 29.460 0.142 0.000 1.316 40 W HN 0.502 nan 8.180 nan 0.000 0.431 41 N N 7.085 125.803 118.700 0.029 0.000 2.971 41 N HA -0.010 4.728 4.740 -0.003 0.000 0.294 41 N C 0.450 175.744 175.510 -0.359 0.000 1.210 41 N CA 0.119 53.084 53.050 -0.142 0.000 1.157 41 N CB 0.191 38.670 38.487 -0.015 0.000 1.450 41 N HN 0.445 nan 8.380 nan 0.000 0.527 42 M N 1.260 120.344 119.600 -0.860 0.000 2.248 42 M HA -0.037 4.441 4.480 -0.003 0.000 0.345 42 M C -0.341 175.709 176.300 -0.416 0.000 1.243 42 M CA 0.732 55.497 55.300 -0.891 0.000 1.090 42 M CB 0.253 32.094 32.600 -1.264 0.000 1.683 42 M HN 0.287 nan 8.290 nan 0.000 0.450 43 Q N 3.795 123.342 119.800 -0.422 0.000 2.381 43 Q HA 0.255 4.593 4.340 -0.003 0.000 0.263 43 Q C -0.660 175.208 176.000 -0.219 0.000 1.030 43 Q CA -0.631 54.895 55.803 -0.462 0.000 0.772 43 Q CB 1.031 29.268 28.738 -0.835 0.000 1.232 43 Q HN 0.586 nan 8.270 nan 0.000 0.476 44 N N 1.181 119.806 118.700 -0.125 0.000 2.411 44 N HA 0.001 4.739 4.740 -0.003 0.000 0.265 44 N C 0.854 176.353 175.510 -0.018 0.000 1.266 44 N CA 1.783 54.812 53.050 -0.034 0.000 0.889 44 N CB 0.623 39.088 38.487 -0.037 0.000 1.069 44 N HN 0.919 nan 8.380 nan 0.000 0.476 45 G N 2.250 111.076 108.800 0.043 0.000 2.176 45 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.253 45 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.253 45 G C -0.102 174.826 174.900 0.047 0.000 0.979 45 G CA 0.168 45.295 45.100 0.046 0.000 0.641 45 G HN 0.574 nan 8.290 nan 0.000 0.530 46 K N 0.299 120.727 120.400 0.047 0.000 2.118 46 K HA 0.657 4.975 4.320 -0.003 0.000 0.254 46 K C 0.250 176.962 176.600 0.188 0.000 0.961 46 K CA -0.808 55.517 56.287 0.063 0.000 0.876 46 K CB 2.275 34.722 32.500 -0.088 0.000 1.077 46 K HN 0.091 nan 8.250 nan 0.000 0.440 47 V N 1.824 121.812 119.914 0.123 0.000 2.455 47 V HA 0.339 4.457 4.120 -0.003 0.000 0.273 47 V C 0.821 176.852 176.094 -0.106 0.000 1.045 47 V CA -0.268 62.030 62.300 -0.004 0.000 0.976 47 V CB 0.901 32.720 31.823 -0.007 0.000 0.993 47 V HN 0.875 nan 8.190 nan 0.000 0.475 48 G N 3.305 111.683 108.800 -0.703 0.000 2.644 48 G HA2 0.698 4.656 3.960 -0.003 0.000 0.307 48 G HA3 0.698 4.656 3.960 -0.003 0.000 0.307 48 G C -0.767 173.510 174.900 -1.039 0.000 1.250 48 G CA -0.490 43.930 45.100 -1.133 0.000 0.996 48 G HN 0.555 nan 8.290 nan 0.000 0.489 49 T N -0.111 114.114 114.554 -0.549 0.000 2.861 49 T HA 0.669 5.017 4.350 -0.003 0.000 0.287 49 T C -0.318 174.291 174.700 -0.151 0.000 1.003 49 T CA -0.115 61.832 62.100 -0.256 0.000 0.977 49 T CB 1.657 70.442 68.868 -0.137 0.000 0.996 49 T HN 0.938 nan 8.240 nan 0.000 0.448 50 A N 2.582 125.201 122.820 -0.336 0.000 2.342 50 A HA 0.715 5.033 4.320 -0.003 0.000 0.323 50 A C -0.980 176.432 177.584 -0.287 0.000 1.125 50 A CA -0.598 51.166 52.037 -0.456 0.000 0.785 50 A CB 0.876 19.255 19.000 -1.035 0.000 1.221 50 A HN 0.880 nan 8.150 nan 0.000 0.463 51 H N 2.390 121.341 119.070 -0.198 0.000 2.658 51 H HA 0.571 5.125 4.556 -0.003 0.000 0.337 51 H C -1.759 173.537 175.328 -0.054 0.000 1.009 51 H CA -0.282 55.705 56.048 -0.102 0.000 1.231 51 H CB 1.158 30.873 29.762 -0.079 0.000 1.508 51 H HN 0.557 nan 8.280 nan 0.000 0.517 52 I N 6.941 127.469 120.570 -0.070 0.000 2.436 52 I HA 0.304 4.472 4.170 -0.003 0.000 0.289 52 I C 0.051 176.182 176.117 0.023 0.000 1.010 52 I CA -0.537 60.793 61.300 0.051 0.000 1.098 52 I CB 1.700 39.759 38.000 0.098 0.000 1.266 52 I HN 0.396 nan 8.210 nan 0.000 0.434 53 I N 3.267 123.849 120.570 0.019 0.000 2.730 53 I HA 0.708 4.876 4.170 -0.003 0.000 0.298 53 I C -1.647 174.347 176.117 -0.205 0.000 1.089 53 I CA -1.039 60.187 61.300 -0.123 0.000 1.041 53 I CB 2.396 40.375 38.000 -0.035 0.000 1.235 53 I HN 0.612 nan 8.210 nan 0.000 0.423 54 Y N 4.069 124.005 120.300 -0.608 0.000 2.521 54 Y HA 0.548 5.096 4.550 -0.004 0.000 0.332 54 Y C -1.894 173.770 175.900 -0.393 0.000 1.121 54 Y CA -0.654 57.131 58.100 -0.524 0.000 1.037 54 Y CB 1.959 39.952 38.460 -0.779 0.000 1.330 54 Y HN 0.945 nan 8.280 nan 0.000 0.452 55 N N 0.457 118.591 118.700 -0.943 0.000 2.277 55 N HA 0.313 5.051 4.740 -0.003 0.000 0.286 55 N C -0.670 174.362 175.510 -0.798 0.000 1.140 55 N CA -0.239 52.450 53.050 -0.601 0.000 0.799 55 N CB 1.912 40.204 38.487 -0.325 0.000 1.596 55 N HN 0.466 nan 8.380 nan 0.000 0.473 56 S N 0.038 115.525 115.700 -0.354 0.000 2.607 56 S HA -0.012 4.456 4.470 -0.003 0.000 0.224 56 S C 1.093 175.592 174.600 -0.168 0.000 0.969 56 S CA 0.413 58.498 58.200 -0.192 0.000 0.927 56 S CB -0.424 62.794 63.200 0.029 0.000 0.772 56 S HN 0.378 nan 8.310 nan 0.000 0.533 57 V N 2.139 121.939 119.914 -0.190 0.000 2.331 57 V HA -0.042 4.076 4.120 -0.003 0.000 0.242 57 V C 2.151 178.155 176.094 -0.150 0.000 1.034 57 V CA 1.739 63.955 62.300 -0.139 0.000 1.027 57 V CB -0.506 31.244 31.823 -0.122 0.000 0.667 57 V HN 0.429 nan 8.190 nan 0.000 0.457 58 D N -0.335 119.945 120.400 -0.199 0.000 2.249 58 D HA 0.004 4.642 4.640 -0.003 0.000 0.205 58 D C 0.853 177.039 176.300 -0.191 0.000 0.962 58 D CA 0.240 54.133 54.000 -0.177 0.000 0.860 58 D CB -0.128 40.565 40.800 -0.179 0.000 0.955 58 D HN 0.383 nan 8.370 nan 0.000 0.505 59 K N 0.314 120.538 120.400 -0.293 0.000 3.257 59 K HA -0.225 4.092 4.320 -0.003 0.000 0.270 59 K C 0.094 176.636 176.600 -0.097 0.000 0.984 59 K CA 0.297 56.456 56.287 -0.213 0.000 0.739 59 K CB -1.112 31.351 32.500 -0.063 0.000 1.351 59 K HN 0.138 nan 8.250 nan 0.000 0.463 60 R N 1.375 121.767 120.500 -0.180 0.000 2.532 60 R HA 0.369 4.707 4.340 -0.003 0.000 0.297 60 R C -1.478 174.884 176.300 0.104 0.000 0.984 60 R CA -0.928 55.160 56.100 -0.020 0.000 0.884 60 R CB 1.008 31.267 30.300 -0.068 0.000 1.182 60 R HN 0.116 nan 8.270 nan 0.000 0.442 61 L N 3.136 124.516 121.223 0.261 0.000 2.264 61 L HA 0.472 4.810 4.340 -0.003 0.000 0.289 61 L C -1.175 175.814 176.870 0.198 0.000 1.044 61 L CA 0.351 55.375 54.840 0.306 0.000 0.807 61 L CB 1.688 43.961 42.059 0.357 0.000 1.192 61 L HN 0.573 nan 8.230 nan 0.000 0.425 62 S N 3.374 119.157 115.700 0.138 0.000 2.568 62 S HA 0.969 5.437 4.470 -0.003 0.000 0.293 62 S C -0.900 173.767 174.600 0.111 0.000 1.089 62 S CA -0.439 57.825 58.200 0.107 0.000 0.945 62 S CB 1.875 65.109 63.200 0.055 0.000 1.077 62 S HN 0.898 nan 8.310 nan 0.000 0.485 63 A N 1.608 124.483 122.820 0.093 0.000 2.486 63 A HA 0.798 5.116 4.320 -0.003 0.000 0.300 63 A C -1.461 176.143 177.584 0.033 0.000 1.048 63 A CA -0.604 51.478 52.037 0.075 0.000 0.696 63 A CB 1.273 20.320 19.000 0.080 0.000 1.278 63 A HN 0.600 nan 8.150 nan 0.000 0.405 64 V N 1.911 121.835 119.914 0.018 0.000 2.588 64 V HA 0.617 4.734 4.120 -0.003 0.000 0.304 64 V C -0.643 175.415 176.094 -0.060 0.000 1.042 64 V CA -0.541 61.751 62.300 -0.014 0.000 0.877 64 V CB 1.689 33.498 31.823 -0.022 0.000 0.996 64 V HN 0.730 nan 8.190 nan 0.000 0.425 65 V N 4.061 123.919 119.914 -0.094 0.000 2.531 65 V HA 0.869 4.987 4.120 -0.003 0.000 0.301 65 V C -0.137 175.926 176.094 -0.051 0.000 1.034 65 V CA -0.179 62.029 62.300 -0.153 0.000 0.865 65 V CB 1.909 33.486 31.823 -0.410 0.000 0.995 65 V HN 1.082 nan 8.190 nan 0.000 0.424 66 S N 3.981 119.628 115.700 -0.089 0.000 2.615 66 S HA 0.817 5.285 4.470 -0.003 0.000 0.269 66 S C -1.767 172.689 174.600 -0.238 0.000 1.161 66 S CA -0.808 57.364 58.200 -0.047 0.000 0.817 66 S CB 1.777 64.988 63.200 0.018 0.000 1.131 66 S HN 0.388 nan 8.310 nan 0.000 0.467 67 Y N 0.038 120.392 120.300 0.090 0.000 2.485 67 Y HA 0.614 5.162 4.550 -0.003 0.000 0.345 67 Y C -2.598 173.314 175.900 0.019 0.000 0.998 67 Y CA -2.204 55.919 58.100 0.037 0.000 1.059 67 Y CB 1.391 39.884 38.460 0.056 0.000 1.234 67 Y HN 0.470 nan 8.280 nan 0.000 0.461 68 P HA 0.026 nan 4.420 nan 0.000 0.262 68 P C -0.536 176.815 177.300 0.085 0.000 1.182 68 P CA 0.844 63.996 63.100 0.085 0.000 0.761 68 P CB 0.161 31.898 31.700 0.062 0.000 0.795 69 N N -0.676 118.061 118.700 0.060 0.000 2.800 69 N HA -0.182 4.556 4.740 -0.003 0.000 0.250 69 N C -0.224 175.321 175.510 0.058 0.000 1.078 69 N CA 0.540 53.619 53.050 0.047 0.000 0.804 69 N CB -1.171 37.336 38.487 0.033 0.000 1.135 69 N HN 0.538 nan 8.380 nan 0.000 0.565 70 A N -0.283 122.591 122.820 0.090 0.000 2.435 70 A HA 0.630 4.948 4.320 -0.003 0.000 0.296 70 A C -0.724 176.923 177.584 0.105 0.000 1.147 70 A CA -0.594 51.504 52.037 0.102 0.000 0.775 70 A CB 1.133 20.227 19.000 0.157 0.000 1.340 70 A HN 0.065 nan 8.150 nan 0.000 0.427 71 D N 1.309 121.767 120.400 0.098 0.000 2.382 71 D HA 0.393 5.031 4.640 -0.003 0.000 0.240 71 D C 0.730 177.104 176.300 0.123 0.000 1.146 71 D CA 0.753 54.806 54.000 0.088 0.000 0.897 71 D CB 0.941 41.785 40.800 0.074 0.000 1.197 71 D HN 0.590 nan 8.370 nan 0.000 0.432 72 S N -0.340 115.415 115.700 0.091 0.000 2.690 72 S HA 0.783 5.251 4.470 -0.003 0.000 0.291 72 S C -0.489 174.176 174.600 0.107 0.000 1.138 72 S CA -0.993 57.266 58.200 0.097 0.000 1.013 72 S CB 1.823 65.049 63.200 0.043 0.000 1.053 72 S HN 0.465 nan 8.310 nan 0.000 0.539 73 A N 1.351 124.242 122.820 0.117 0.000 2.303 73 A HA 0.731 5.049 4.320 -0.003 0.000 0.320 73 A C -0.128 177.489 177.584 0.053 0.000 1.192 73 A CA -0.667 51.440 52.037 0.117 0.000 0.821 73 A CB 0.905 20.021 19.000 0.195 0.000 1.188 73 A HN 0.788 nan 8.150 nan 0.000 0.492 74 T N 1.099 115.687 114.554 0.057 0.000 2.887 74 T HA 0.643 4.991 4.350 -0.003 0.000 0.288 74 T C -1.181 173.556 174.700 0.063 0.000 1.021 74 T CA -0.462 61.664 62.100 0.044 0.000 1.000 74 T CB 1.620 70.509 68.868 0.035 0.000 1.034 74 T HN 1.014 nan 8.240 nan 0.000 0.467 75 V N 2.077 122.031 119.914 0.067 0.000 2.777 75 V HA 0.730 4.848 4.120 -0.003 0.000 0.306 75 V C -1.327 174.832 176.094 0.108 0.000 1.112 75 V CA -0.308 62.047 62.300 0.092 0.000 0.917 75 V CB 2.343 34.225 31.823 0.098 0.000 1.018 75 V HN 0.975 nan 8.190 nan 0.000 0.426 76 S N 5.159 120.937 115.700 0.130 0.000 2.570 76 S HA 0.848 5.316 4.470 -0.003 0.000 0.286 76 S C -1.847 172.898 174.600 0.242 0.000 1.099 76 S CA -0.521 57.768 58.200 0.149 0.000 0.913 76 S CB 1.998 65.252 63.200 0.089 0.000 1.085 76 S HN 0.814 nan 8.310 nan 0.000 0.480 77 Y N 1.136 121.481 120.300 0.075 0.000 2.442 77 Y HA 0.267 4.815 4.550 -0.004 0.000 0.330 77 Y C -1.672 174.278 175.900 0.083 0.000 1.100 77 Y CA -0.906 57.239 58.100 0.075 0.000 1.034 77 Y CB 1.261 39.773 38.460 0.086 0.000 1.285 77 Y HN 0.616 nan 8.280 nan 0.000 0.440 78 D N 5.189 125.297 120.400 -0.487 0.000 2.325 78 D HA 0.367 5.005 4.640 -0.003 0.000 0.251 78 D C -0.963 175.143 176.300 -0.323 0.000 1.196 78 D CA 0.413 54.224 54.000 -0.316 0.000 0.866 78 D CB 1.922 42.550 40.800 -0.287 0.000 1.101 78 D HN 0.315 nan 8.370 nan 0.000 0.476 79 V N 2.406 122.316 119.914 -0.007 0.000 2.817 79 V HA 0.142 4.260 4.120 -0.003 0.000 0.303 79 V C -1.674 174.521 176.094 0.168 0.000 1.151 79 V CA -0.848 61.511 62.300 0.099 0.000 0.929 79 V CB 2.543 34.513 31.823 0.245 0.000 1.030 79 V HN 0.326 nan 8.190 nan 0.000 0.427 80 D N 5.364 125.817 120.400 0.088 0.000 2.396 80 D HA 0.327 4.965 4.640 -0.003 0.000 0.225 80 D C 1.207 177.516 176.300 0.016 0.000 1.121 80 D CA -0.169 53.879 54.000 0.079 0.000 0.853 80 D CB 1.384 42.175 40.800 -0.016 0.000 1.043 80 D HN 0.595 nan 8.370 nan 0.000 0.500 81 L N 2.543 123.784 121.223 0.029 0.000 2.261 81 L HA -0.169 4.169 4.340 -0.003 0.000 0.216 81 L C 1.223 177.950 176.870 -0.238 0.000 1.114 81 L CA 0.764 55.555 54.840 -0.081 0.000 0.777 81 L CB -0.153 41.806 42.059 -0.166 0.000 0.910 81 L HN 0.348 nan 8.230 nan 0.000 0.440 82 D N -0.105 119.987 120.400 -0.513 0.000 2.218 82 D HA -0.150 4.488 4.640 -0.003 0.000 0.204 82 D C 1.657 177.588 176.300 -0.616 0.000 0.976 82 D CA 0.939 54.231 54.000 -1.180 0.000 0.853 82 D CB -0.318 39.830 40.800 -1.086 0.000 0.939 82 D HN 0.353 nan 8.370 nan 0.000 0.481 83 N N -0.152 118.380 118.700 -0.280 0.000 2.412 83 N HA -0.000 4.738 4.740 -0.003 0.000 0.184 83 N C 1.456 176.954 175.510 -0.020 0.000 1.101 83 N CA 0.172 53.150 53.050 -0.119 0.000 0.881 83 N CB 0.986 39.428 38.487 -0.074 0.000 0.969 83 N HN 0.155 nan 8.380 nan 0.000 0.459 84 V N 0.020 119.937 119.914 0.005 0.000 2.911 84 V HA 0.237 4.355 4.120 -0.003 0.000 0.237 84 V C 0.898 177.070 176.094 0.130 0.000 1.156 84 V CA 0.362 62.705 62.300 0.071 0.000 1.180 84 V CB 0.437 32.306 31.823 0.076 0.000 0.932 84 V HN -0.013 nan 8.190 nan 0.000 0.483 85 L N 2.079 123.411 121.223 0.182 0.000 2.375 85 L HA 0.460 4.798 4.340 -0.003 0.000 0.268 85 L C -2.277 174.887 176.870 0.490 0.000 1.058 85 L CA -1.784 53.222 54.840 0.278 0.000 0.803 85 L CB 1.256 43.473 42.059 0.263 0.000 1.212 85 L HN 0.105 nan 8.230 nan 0.000 0.451 86 P HA 0.073 nan 4.420 nan 0.000 0.276 86 P C -0.316 177.026 177.300 0.070 0.000 1.261 86 P CA -0.472 62.801 63.100 0.288 0.000 0.800 86 P CB 0.552 32.351 31.700 0.166 0.000 1.066 87 E N -0.464 119.456 120.200 -0.466 0.000 2.274 87 E HA -0.102 4.246 4.350 -0.003 0.000 0.194 87 E C -0.379 175.913 176.600 -0.512 0.000 0.996 87 E CA 0.676 56.394 56.400 -1.137 0.000 0.840 87 E CB -0.223 28.550 29.700 -1.544 0.000 0.772 87 E HN 0.389 nan 8.360 nan 0.000 0.491 88 W N 1.150 122.355 121.300 -0.158 0.000 2.587 88 W HA 0.447 5.105 4.660 -0.003 0.000 0.324 88 W C -0.408 176.094 176.519 -0.028 0.000 1.040 88 W CA -0.783 56.522 57.345 -0.066 0.000 1.222 88 W CB 1.902 31.294 29.460 -0.113 0.000 1.381 88 W HN -0.106 nan 8.180 nan 0.000 0.483 89 V N 0.152 120.197 119.914 0.219 0.000 3.165 89 V HA 0.684 4.802 4.120 -0.003 0.000 0.309 89 V C -0.868 175.278 176.094 0.086 0.000 1.267 89 V CA -1.819 60.551 62.300 0.117 0.000 1.067 89 V CB 2.168 34.024 31.823 0.056 0.000 1.082 89 V HN 0.541 nan 8.190 nan 0.000 0.451 90 R N 0.207 120.710 120.500 0.005 0.000 2.670 90 R HA 0.822 5.160 4.340 -0.003 0.000 0.289 90 R C -1.075 175.110 176.300 -0.192 0.000 0.965 90 R CA -0.572 55.501 56.100 -0.045 0.000 0.899 90 R CB 2.260 32.532 30.300 -0.047 0.000 1.173 90 R HN 1.005 nan 8.270 nan 0.000 0.456 91 V N -0.746 119.031 119.914 -0.229 0.000 2.630 91 V HA 1.008 5.126 4.120 -0.003 0.000 0.305 91 V C 0.057 175.953 176.094 -0.329 0.000 1.046 91 V CA -0.357 61.695 62.300 -0.414 0.000 0.934 91 V CB 1.600 33.173 31.823 -0.417 0.000 1.003 91 V HN 0.908 nan 8.190 nan 0.000 0.451 92 G N 2.348 110.638 108.800 -0.850 0.000 2.606 92 G HA2 0.650 4.608 3.960 -0.003 0.000 0.300 92 G HA3 0.650 4.608 3.960 -0.003 0.000 0.300 92 G C -1.928 172.465 174.900 -0.845 0.000 1.360 92 G CA -1.017 43.646 45.100 -0.729 0.000 0.783 92 G HN 0.870 nan 8.290 nan 0.000 0.484 93 L N 0.393 121.279 121.223 -0.560 0.000 2.381 93 L HA 0.780 5.117 4.340 -0.003 0.000 0.268 93 L C -0.054 176.783 176.870 -0.057 0.000 0.997 93 L CA -0.833 53.750 54.840 -0.428 0.000 0.818 93 L CB 2.273 43.848 42.059 -0.808 0.000 1.310 93 L HN 0.580 nan 8.230 nan 0.000 0.416 94 S N 1.363 117.045 115.700 -0.029 0.000 2.569 94 S HA 0.966 5.434 4.470 -0.003 0.000 0.280 94 S C -1.329 173.202 174.600 -0.114 0.000 1.111 94 S CA -0.174 57.979 58.200 -0.078 0.000 0.887 94 S CB 2.043 65.118 63.200 -0.208 0.000 1.095 94 S HN 0.807 nan 8.310 nan 0.000 0.476 95 A N 1.602 124.359 122.820 -0.104 0.000 2.608 95 A HA 0.876 5.194 4.320 -0.003 0.000 0.292 95 A C -0.776 176.775 177.584 -0.055 0.000 1.066 95 A CA -0.280 51.716 52.037 -0.068 0.000 0.676 95 A CB 1.146 20.112 19.000 -0.056 0.000 1.277 95 A HN 1.717 nan 8.150 nan 0.000 0.413 96 S N -0.660 115.025 115.700 -0.024 0.000 2.625 96 S HA 0.934 5.401 4.470 -0.003 0.000 0.271 96 S C -0.477 174.127 174.600 0.007 0.000 1.161 96 S CA 0.105 58.294 58.200 -0.018 0.000 0.820 96 S CB 1.449 64.635 63.200 -0.023 0.000 1.137 96 S HN 2.296 nan 8.310 nan 0.000 0.470 97 T N -2.382 112.172 114.554 -0.000 0.000 2.841 97 T HA 0.914 5.262 4.350 -0.003 0.000 0.296 97 T C 0.331 175.020 174.700 -0.017 0.000 1.166 97 T CA -0.194 61.910 62.100 0.006 0.000 1.007 97 T CB 1.220 70.094 68.868 0.009 0.000 1.253 97 T HN 1.413 nan 8.240 nan 0.000 0.511 98 G N -0.148 108.631 108.800 -0.036 0.000 3.420 98 G HA2 0.442 4.400 3.960 -0.003 0.000 0.183 98 G HA3 0.442 4.400 3.960 -0.003 0.000 0.183 98 G C 0.428 175.264 174.900 -0.107 0.000 1.315 98 G CA 0.057 45.117 45.100 -0.067 0.000 0.958 98 G HN 0.798 nan 8.290 nan 0.000 0.745 99 L N -0.360 120.753 121.223 -0.183 0.000 2.072 99 L HA 0.393 4.731 4.340 -0.003 0.000 0.205 99 L C 0.666 177.317 176.870 -0.366 0.000 1.079 99 L CA 0.873 55.532 54.840 -0.301 0.000 0.752 99 L CB -0.597 41.206 42.059 -0.426 0.000 0.906 99 L HN 0.321 nan 8.230 nan 0.000 0.436 100 Y N 0.833 121.040 120.300 -0.155 0.000 2.392 100 Y HA 0.503 5.051 4.550 -0.004 0.000 0.323 100 Y C 0.492 176.351 175.900 -0.067 0.000 1.291 100 Y CA -0.749 57.289 58.100 -0.102 0.000 1.345 100 Y CB 0.671 39.049 38.460 -0.137 0.000 1.320 100 Y HN 0.033 nan 8.280 nan 0.000 0.518 101 K N 0.222 120.722 120.400 0.165 0.000 2.507 101 K HA 0.648 4.966 4.320 -0.003 0.000 0.284 101 K C -1.778 174.880 176.600 0.097 0.000 1.038 101 K CA -0.896 55.447 56.287 0.093 0.000 0.903 101 K CB 2.824 35.354 32.500 0.049 0.000 1.531 101 K HN 0.830 nan 8.250 nan 0.000 0.430 102 E N -0.559 119.688 120.200 0.078 0.000 2.409 102 E HA 0.210 4.558 4.350 -0.003 0.000 0.280 102 E C -1.289 175.357 176.600 0.076 0.000 1.079 102 E CA -0.941 55.511 56.400 0.086 0.000 0.840 102 E CB 1.025 30.790 29.700 0.108 0.000 1.309 102 E HN 0.679 nan 8.360 nan 0.000 0.447 103 T N -0.467 114.137 114.554 0.084 0.000 2.897 103 T HA 0.381 4.729 4.350 -0.003 0.000 0.294 103 T C -0.126 174.634 174.700 0.100 0.000 1.004 103 T CA -0.633 61.513 62.100 0.077 0.000 1.106 103 T CB 0.215 69.132 68.868 0.081 0.000 0.949 103 T HN 0.514 nan 8.240 nan 0.000 0.520 104 N N 1.289 120.034 118.700 0.074 0.000 2.886 104 N HA 0.252 4.990 4.740 -0.003 0.000 0.285 104 N C -1.022 174.526 175.510 0.063 0.000 1.706 104 N CA -0.504 52.592 53.050 0.078 0.000 0.904 104 N CB 0.885 39.389 38.487 0.029 0.000 1.224 104 N HN 0.595 nan 8.380 nan 0.000 0.488 105 T N 1.441 116.064 114.554 0.115 0.000 2.749 105 T HA 0.290 4.638 4.350 -0.003 0.000 0.295 105 T C 0.228 175.019 174.700 0.151 0.000 0.936 105 T CA -0.174 61.985 62.100 0.098 0.000 1.060 105 T CB 0.934 69.870 68.868 0.113 0.000 0.904 105 T HN 0.109 nan 8.240 nan 0.000 0.500 106 I N 4.674 125.282 120.570 0.063 0.000 2.321 106 I HA 0.223 4.391 4.170 -0.003 0.000 0.291 106 I C 0.482 176.736 176.117 0.228 0.000 0.998 106 I CA -0.584 60.798 61.300 0.137 0.000 1.227 106 I CB 1.391 39.354 38.000 -0.061 0.000 1.368 106 I HN 0.549 nan 8.210 nan 0.000 0.466 107 L N 4.593 126.023 121.223 0.346 0.000 2.408 107 L HA 0.119 4.457 4.340 -0.003 0.000 0.215 107 L C 0.833 178.008 176.870 0.508 0.000 1.081 107 L CA 0.676 55.743 54.840 0.378 0.000 0.840 107 L CB -0.167 42.037 42.059 0.242 0.000 1.002 107 L HN 0.780 nan 8.230 nan 0.000 0.468 108 S N -2.737 113.293 115.700 0.550 0.000 2.565 108 S HA 0.575 5.042 4.470 -0.003 0.000 0.269 108 S C -2.070 172.963 174.600 0.722 0.000 1.153 108 S CA -0.732 57.791 58.200 0.539 0.000 0.835 108 S CB 1.820 65.213 63.200 0.322 0.000 1.122 108 S HN 0.088 nan 8.310 nan 0.000 0.462 109 W N 2.417 124.001 121.300 0.473 0.000 3.544 109 W HA 0.657 5.315 4.660 -0.003 0.000 0.326 109 W C -1.413 175.310 176.519 0.340 0.000 1.137 109 W CA -0.289 57.349 57.345 0.490 0.000 1.252 109 W CB 1.432 31.283 29.460 0.650 0.000 1.302 109 W HN 1.277 nan 8.180 nan 0.000 0.467 110 S N 4.544 120.368 115.700 0.205 0.000 2.570 110 S HA 0.898 5.365 4.470 -0.003 0.000 0.286 110 S C -1.586 172.757 174.600 -0.429 0.000 1.099 110 S CA -0.660 57.378 58.200 -0.270 0.000 0.913 110 S CB 2.781 65.908 63.200 -0.121 0.000 1.085 110 S HN 0.664 nan 8.310 nan 0.000 0.480 111 F N 0.565 119.848 119.950 -1.113 0.000 2.596 111 F HA 0.666 5.191 4.527 -0.004 0.000 0.311 111 F C -1.353 174.036 175.800 -0.685 0.000 1.116 111 F CA -0.006 57.432 58.000 -0.936 0.000 0.957 111 F CB 2.130 40.286 39.000 -1.406 0.000 1.250 111 F HN 0.752 nan 8.300 nan 0.000 0.444 112 T N 3.612 117.585 114.554 -0.968 0.000 2.928 112 T HA 0.530 4.878 4.350 -0.003 0.000 0.296 112 T C -1.268 172.993 174.700 -0.732 0.000 1.000 112 T CA -0.715 61.045 62.100 -0.566 0.000 0.989 112 T CB 1.660 70.391 68.868 -0.228 0.000 1.005 112 T HN 0.536 nan 8.240 nan 0.000 0.442 113 S N 2.217 117.678 115.700 -0.397 0.000 2.526 113 S HA 0.717 5.185 4.470 -0.003 0.000 0.293 113 S C -1.148 173.434 174.600 -0.030 0.000 1.092 113 S CA -0.798 57.310 58.200 -0.152 0.000 0.980 113 S CB 0.925 64.174 63.200 0.081 0.000 1.048 113 S HN 0.571 nan 8.310 nan 0.000 0.483 114 K N 2.456 122.856 120.400 -0.000 0.000 2.501 114 K HA 0.573 4.891 4.320 -0.003 0.000 0.252 114 K C -1.699 174.904 176.600 0.004 0.000 0.934 114 K CA -0.594 55.692 56.287 -0.002 0.000 0.797 114 K CB 2.143 34.627 32.500 -0.027 0.000 1.270 114 K HN 0.442 nan 8.250 nan 0.000 0.431 115 L N 2.474 123.692 121.223 -0.008 0.000 2.439 115 L HA 0.418 4.756 4.340 -0.003 0.000 0.270 115 L C -1.161 175.699 176.870 -0.016 0.000 0.972 115 L CA -0.680 54.141 54.840 -0.032 0.000 0.836 115 L CB 1.936 43.931 42.059 -0.107 0.000 1.255 115 L HN 0.498 nan 8.230 nan 0.000 0.404 116 K N 2.464 122.854 120.400 -0.016 0.000 2.213 116 K HA 0.374 4.692 4.320 -0.003 0.000 0.270 116 K C -0.376 176.236 176.600 0.020 0.000 1.002 116 K CA -0.239 56.044 56.287 -0.006 0.000 0.868 116 K CB 1.779 34.251 32.500 -0.045 0.000 1.093 116 K HN 0.494 nan 8.250 nan 0.000 0.454 117 S N 2.479 118.216 115.700 0.061 0.000 2.580 117 S HA 0.059 4.527 4.470 -0.003 0.000 0.274 117 S C 0.925 175.635 174.600 0.183 0.000 1.329 117 S CA -0.509 57.748 58.200 0.095 0.000 1.036 117 S CB 0.875 64.130 63.200 0.092 0.000 0.919 117 S HN 0.775 nan 8.310 nan 0.000 0.515 118 N N 1.948 120.746 118.700 0.163 0.000 2.207 118 N HA -0.091 4.647 4.740 -0.003 0.000 0.182 118 N C 2.056 177.637 175.510 0.118 0.000 1.020 118 N CA 1.561 54.739 53.050 0.213 0.000 0.858 118 N CB -0.562 38.000 38.487 0.125 0.000 0.991 118 N HN 0.675 nan 8.380 nan 0.000 0.427 119 S N -0.926 114.816 115.700 0.070 0.000 2.399 119 S HA -0.113 4.355 4.470 -0.003 0.000 0.231 119 S C 1.801 176.390 174.600 -0.019 0.000 1.022 119 S CA 2.325 60.536 58.200 0.017 0.000 0.983 119 S CB -0.400 62.822 63.200 0.038 0.000 0.803 119 S HN 0.566 nan 8.310 nan 0.000 0.480 120 T N -4.004 110.568 114.554 0.029 0.000 3.010 120 T HA 0.280 4.628 4.350 -0.003 0.000 0.252 120 T C 0.531 175.293 174.700 0.103 0.000 0.963 120 T CA 0.574 62.688 62.100 0.022 0.000 0.952 120 T CB -0.513 68.384 68.868 0.048 0.000 1.182 120 T HN 0.637 nan 8.240 nan 0.000 0.495 121 H N 1.256 120.335 119.070 0.015 0.000 2.999 121 H HA -0.082 4.471 4.556 -0.004 0.000 0.262 121 H C -0.825 174.508 175.328 0.008 0.000 1.240 121 H CA 0.482 56.535 56.048 0.009 0.000 1.115 121 H CB -1.277 28.488 29.762 0.006 0.000 1.274 121 H HN 0.571 nan 8.280 nan 0.000 0.358 122 E N 1.062 121.333 120.200 0.118 0.000 2.207 122 E HA 0.327 4.675 4.350 -0.003 0.000 0.270 122 E C -0.102 176.528 176.600 0.050 0.000 0.927 122 E CA -0.569 55.871 56.400 0.068 0.000 0.799 122 E CB 2.033 31.770 29.700 0.061 0.000 1.172 122 E HN 0.074 nan 8.360 nan 0.000 0.404 123 T N 2.158 116.732 114.554 0.033 0.000 2.837 123 T HA 0.333 4.681 4.350 -0.003 0.000 0.285 123 T C -0.203 174.519 174.700 0.037 0.000 0.984 123 T CA -0.755 61.359 62.100 0.024 0.000 1.049 123 T CB 0.559 69.430 68.868 0.005 0.000 0.947 123 T HN 0.213 nan 8.240 nan 0.000 0.472 124 N N 1.255 119.980 118.700 0.043 0.000 2.399 124 N HA 0.739 5.477 4.740 -0.003 0.000 0.295 124 N C -0.947 174.596 175.510 0.056 0.000 1.048 124 N CA -0.432 52.658 53.050 0.066 0.000 0.886 124 N CB 1.667 40.211 38.487 0.094 0.000 1.185 124 N HN 0.858 nan 8.380 nan 0.000 0.487 125 A N 1.225 124.086 122.820 0.068 0.000 2.556 125 A HA 0.785 5.103 4.320 -0.003 0.000 0.294 125 A C -1.835 175.807 177.584 0.097 0.000 1.091 125 A CA -0.501 51.572 52.037 0.060 0.000 0.704 125 A CB 1.252 20.267 19.000 0.025 0.000 1.300 125 A HN 0.530 nan 8.150 nan 0.000 0.406 126 L N 1.042 122.326 121.223 0.102 0.000 2.436 126 L HA 0.810 5.148 4.340 -0.003 0.000 0.268 126 L C -1.175 175.755 176.870 0.100 0.000 0.974 126 L CA -0.063 54.867 54.840 0.150 0.000 0.826 126 L CB 2.053 44.260 42.059 0.247 0.000 1.291 126 L HN 0.978 nan 8.230 nan 0.000 0.406 127 H N 4.178 123.231 119.070 -0.028 0.000 2.856 127 H HA 0.721 5.274 4.556 -0.004 0.000 0.355 127 H C -1.871 173.371 175.328 -0.144 0.000 1.079 127 H CA -0.616 55.334 56.048 -0.163 0.000 1.240 127 H CB 1.399 31.066 29.762 -0.158 0.000 1.701 127 H HN 0.519 nan 8.280 nan 0.000 0.527 128 F N 3.323 122.623 119.950 -1.083 0.000 2.578 128 F HA 0.600 5.126 4.527 -0.003 0.000 0.311 128 F C -1.666 173.421 175.800 -1.188 0.000 1.094 128 F CA -1.315 56.013 58.000 -1.119 0.000 0.923 128 F CB 1.737 40.004 39.000 -1.223 0.000 1.230 128 F HN 0.584 nan 8.300 nan 0.000 0.450 129 M N 4.279 123.440 119.600 -0.733 0.000 2.267 129 M HA 0.623 5.101 4.480 -0.003 0.000 0.289 129 M C -2.496 173.517 176.300 -0.478 0.000 1.043 129 M CA -0.344 54.673 55.300 -0.472 0.000 0.928 129 M CB 1.609 34.085 32.600 -0.207 0.000 1.613 129 M HN 0.675 nan 8.290 nan 0.000 0.450 130 F N 3.906 123.825 119.950 -0.051 0.000 2.427 130 F HA 0.460 4.984 4.527 -0.005 0.000 0.348 130 F C 0.693 176.357 175.800 -0.228 0.000 1.125 130 F CA -0.585 57.273 58.000 -0.236 0.000 0.989 130 F CB 1.233 39.961 39.000 -0.454 0.000 1.165 130 F HN 0.617 nan 8.300 nan 0.000 0.442 131 N N 1.274 119.948 118.700 -0.044 0.000 2.197 131 N HA 0.087 4.825 4.740 -0.003 0.000 0.201 131 N C -0.364 175.128 175.510 -0.030 0.000 1.148 131 N CA 0.361 53.416 53.050 0.008 0.000 0.883 131 N CB 0.712 39.221 38.487 0.037 0.000 1.012 131 N HN 0.584 nan 8.380 nan 0.000 0.507 132 Q N -0.036 119.670 119.800 -0.158 0.000 2.309 132 Q HA 0.329 4.667 4.340 -0.003 0.000 0.273 132 Q C -1.559 174.299 176.000 -0.237 0.000 1.040 132 Q CA -0.409 55.347 55.803 -0.079 0.000 0.834 132 Q CB 2.128 30.872 28.738 0.012 0.000 1.345 132 Q HN -0.023 nan 8.270 nan 0.000 0.414 133 F N 1.036 121.053 119.950 0.112 0.000 2.444 133 F HA 0.352 4.877 4.527 -0.004 0.000 0.342 133 F C 0.818 176.645 175.800 0.046 0.000 1.121 133 F CA -0.572 57.461 58.000 0.055 0.000 0.997 133 F CB 1.813 40.820 39.000 0.012 0.000 1.130 133 F HN 0.366 nan 8.300 nan 0.000 0.454 134 S N 1.961 117.770 115.700 0.182 0.000 2.672 134 S HA 0.375 4.843 4.470 -0.003 0.000 0.276 134 S C 0.847 175.507 174.600 0.100 0.000 1.207 134 S CA -0.883 57.388 58.200 0.119 0.000 1.002 134 S CB 1.519 64.770 63.200 0.084 0.000 0.998 134 S HN 0.719 nan 8.310 nan 0.000 0.542 135 K N -0.122 120.321 120.400 0.071 0.000 2.281 135 K HA -0.076 4.242 4.320 -0.003 0.000 0.203 135 K C -0.143 176.479 176.600 0.038 0.000 1.046 135 K CA 1.447 57.764 56.287 0.049 0.000 0.938 135 K CB -0.175 32.348 32.500 0.038 0.000 0.737 135 K HN 0.659 nan 8.250 nan 0.000 0.458 136 D N 0.546 120.970 120.400 0.039 0.000 2.513 136 D HA 0.024 4.662 4.640 -0.003 0.000 0.295 136 D C -1.320 174.999 176.300 0.032 0.000 1.202 136 D CA -0.363 53.653 54.000 0.027 0.000 0.849 136 D CB 0.553 41.363 40.800 0.017 0.000 1.116 136 D HN -0.217 nan 8.370 nan 0.000 0.502 137 Q N 2.111 121.935 119.800 0.041 0.000 2.534 137 Q HA 0.179 4.517 4.340 -0.003 0.000 0.223 137 Q C 0.758 176.770 176.000 0.021 0.000 1.239 137 Q CA 0.150 55.981 55.803 0.047 0.000 0.936 137 Q CB 0.507 29.282 28.738 0.060 0.000 1.457 137 Q HN 0.241 nan 8.270 nan 0.000 0.547 138 K N 1.304 121.703 120.400 -0.002 0.000 2.442 138 K HA -0.104 4.214 4.320 -0.003 0.000 0.198 138 K C 0.187 176.721 176.600 -0.110 0.000 1.042 138 K CA 1.132 57.386 56.287 -0.054 0.000 0.958 138 K CB 0.383 32.826 32.500 -0.095 0.000 0.766 138 K HN 0.593 nan 8.250 nan 0.000 0.474 139 D N 0.039 120.403 120.400 -0.059 0.000 2.340 139 D HA 0.014 4.652 4.640 -0.003 0.000 0.217 139 D C 0.187 176.462 176.300 -0.042 0.000 1.081 139 D CA 0.080 54.010 54.000 -0.116 0.000 0.842 139 D CB 0.037 40.819 40.800 -0.031 0.000 0.934 139 D HN 0.037 nan 8.370 nan 0.000 0.511 140 L N 0.531 121.772 121.223 0.030 0.000 2.346 140 L HA 0.471 4.809 4.340 -0.003 0.000 0.276 140 L C -0.289 176.614 176.870 0.056 0.000 1.006 140 L CA -1.054 53.811 54.840 0.040 0.000 0.817 140 L CB 2.565 44.628 42.059 0.008 0.000 1.272 140 L HN -0.198 nan 8.230 nan 0.000 0.421 141 I N 4.344 124.927 120.570 0.021 0.000 2.306 141 I HA 0.272 4.440 4.170 -0.003 0.000 0.288 141 I C -0.359 175.751 176.117 -0.011 0.000 1.036 141 I CA -0.295 60.996 61.300 -0.015 0.000 1.221 141 I CB 0.939 38.881 38.000 -0.096 0.000 1.385 141 I HN 0.319 nan 8.210 nan 0.000 0.472 142 L N 7.294 128.509 121.223 -0.014 0.000 2.292 142 L HA 0.424 4.762 4.340 -0.003 0.000 0.284 142 L C -0.128 176.723 176.870 -0.032 0.000 1.065 142 L CA -0.357 54.466 54.840 -0.028 0.000 0.806 142 L CB 0.791 42.831 42.059 -0.033 0.000 1.175 142 L HN 0.574 nan 8.230 nan 0.000 0.431 143 Q N 1.610 121.387 119.800 -0.037 0.000 2.377 143 Q HA 0.613 4.951 4.340 -0.003 0.000 0.271 143 Q C 0.458 176.427 176.000 -0.051 0.000 1.077 143 Q CA -0.222 55.555 55.803 -0.043 0.000 0.820 143 Q CB 2.524 31.237 28.738 -0.042 0.000 1.347 143 Q HN 0.814 nan 8.270 nan 0.000 0.444 144 G N 2.092 110.862 108.800 -0.050 0.000 2.583 144 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.292 144 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.292 144 G C -0.017 174.856 174.900 -0.046 0.000 1.203 144 G CA 0.357 45.426 45.100 -0.051 0.000 0.987 144 G HN 0.746 nan 8.290 nan 0.000 0.554 145 D N 1.967 122.339 120.400 -0.047 0.000 2.349 145 D HA 0.405 5.043 4.640 -0.003 0.000 0.224 145 D C 1.494 177.766 176.300 -0.047 0.000 1.029 145 D CA 0.972 54.947 54.000 -0.042 0.000 0.879 145 D CB -0.318 40.459 40.800 -0.038 0.000 0.906 145 D HN 0.876 nan 8.370 nan 0.000 0.528 146 A N 1.026 123.811 122.820 -0.058 0.000 2.511 146 A HA 0.410 4.728 4.320 -0.003 0.000 0.242 146 A C 0.829 178.373 177.584 -0.065 0.000 1.069 146 A CA 0.136 52.129 52.037 -0.073 0.000 0.763 146 A CB 0.091 19.037 19.000 -0.089 0.000 1.001 146 A HN 0.178 nan 8.150 nan 0.000 0.498 147 T N -0.680 113.830 114.554 -0.073 0.000 2.883 147 T HA 0.814 5.162 4.350 -0.003 0.000 0.301 147 T C -0.257 174.397 174.700 -0.076 0.000 1.158 147 T CA 0.001 62.067 62.100 -0.056 0.000 1.007 147 T CB 1.612 70.461 68.868 -0.033 0.000 1.186 147 T HN 1.315 nan 8.240 nan 0.000 0.499 148 T N -2.507 112.021 114.554 -0.043 0.000 2.888 148 T HA 0.791 5.139 4.350 -0.003 0.000 0.288 148 T C 1.108 175.828 174.700 0.034 0.000 1.063 148 T CA -0.078 62.008 62.100 -0.022 0.000 1.010 148 T CB 1.127 70.005 68.868 0.017 0.000 1.214 148 T HN 2.130 nan 8.240 nan 0.000 0.533 149 G N 0.363 109.214 108.800 0.086 0.000 2.317 149 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.227 149 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.227 149 G C 0.360 175.305 174.900 0.075 0.000 1.042 149 G CA 0.034 45.185 45.100 0.086 0.000 0.623 149 G HN 1.141 nan 8.290 nan 0.000 0.509 150 T N 2.713 117.301 114.554 0.056 0.000 2.751 150 T HA 0.414 4.762 4.350 -0.003 0.000 0.279 150 T C 0.652 175.394 174.700 0.070 0.000 0.941 150 T CA 0.946 63.077 62.100 0.051 0.000 1.192 150 T CB 0.277 69.165 68.868 0.034 0.000 0.883 150 T HN 0.476 nan 8.240 nan 0.000 0.534 151 D N 2.512 122.955 120.400 0.071 0.000 3.059 151 D HA -0.206 4.432 4.640 -0.003 0.000 0.220 151 D C 1.199 177.565 176.300 0.111 0.000 1.169 151 D CA 1.627 55.675 54.000 0.081 0.000 0.902 151 D CB -1.337 39.509 40.800 0.076 0.000 1.116 151 D HN 1.114 nan 8.370 nan 0.000 0.417 152 G N -0.537 108.340 108.800 0.130 0.000 2.143 152 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.248 152 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.248 152 G C 0.137 175.219 174.900 0.302 0.000 0.991 152 G CA 0.423 45.634 45.100 0.185 0.000 0.689 152 G HN 0.422 nan 8.290 nan 0.000 0.522 153 N N -0.733 118.105 118.700 0.230 0.000 2.483 153 N HA 0.703 5.441 4.740 -0.003 0.000 0.285 153 N C -0.516 174.986 175.510 -0.014 0.000 1.210 153 N CA -0.729 52.447 53.050 0.209 0.000 0.931 153 N CB 1.672 40.233 38.487 0.123 0.000 1.220 153 N HN 0.321 nan 8.380 nan 0.000 0.542 154 L N 0.965 121.995 121.223 -0.321 0.000 2.280 154 L HA 0.381 4.719 4.340 -0.003 0.000 0.287 154 L C -0.580 176.141 176.870 -0.249 0.000 1.023 154 L CA -0.221 54.307 54.840 -0.520 0.000 0.819 154 L CB 0.598 41.978 42.059 -1.133 0.000 1.212 154 L HN 0.292 nan 8.230 nan 0.000 0.420 155 E N 6.067 126.175 120.200 -0.154 0.000 2.055 155 E HA 0.185 4.533 4.350 -0.003 0.000 0.274 155 E C 0.771 177.311 176.600 -0.099 0.000 0.949 155 E CA -0.162 56.187 56.400 -0.085 0.000 0.775 155 E CB 1.599 31.274 29.700 -0.042 0.000 1.097 155 E HN 0.780 nan 8.360 nan 0.000 0.404 156 L N 1.464 122.628 121.223 -0.099 0.000 2.093 156 L HA -0.088 4.249 4.340 -0.003 0.000 0.208 156 L C 1.338 178.167 176.870 -0.068 0.000 1.085 156 L CA 1.132 55.910 54.840 -0.102 0.000 0.755 156 L CB -0.205 41.786 42.059 -0.114 0.000 0.904 156 L HN 0.402 nan 8.230 nan 0.000 0.435 157 T N -3.157 111.371 114.554 -0.043 0.000 2.942 157 T HA 0.351 4.699 4.350 -0.003 0.000 0.289 157 T C -0.108 174.580 174.700 -0.020 0.000 1.044 157 T CA -0.913 61.169 62.100 -0.030 0.000 1.023 157 T CB 2.089 70.946 68.868 -0.017 0.000 1.123 157 T HN -0.027 nan 8.240 nan 0.000 0.512 158 R N 0.812 121.301 120.500 -0.018 0.000 2.502 158 R HA 0.395 4.733 4.340 -0.003 0.000 0.292 158 R C -1.130 175.168 176.300 -0.003 0.000 0.998 158 R CA -0.017 56.075 56.100 -0.013 0.000 1.056 158 R CB -0.145 30.146 30.300 -0.015 0.000 0.939 158 R HN 0.539 nan 8.270 nan 0.000 0.411 159 V N 4.456 124.370 119.914 -0.001 0.000 2.540 159 V HA 0.197 4.314 4.120 -0.003 0.000 0.302 159 V C 0.080 176.178 176.094 0.006 0.000 1.035 159 V CA -0.675 61.630 62.300 0.007 0.000 0.873 159 V CB 1.966 33.797 31.823 0.013 0.000 0.992 159 V HN 1.036 nan 8.190 nan 0.000 0.428 160 S N 3.314 119.018 115.700 0.007 0.000 2.617 160 S HA 0.160 4.628 4.470 -0.003 0.000 0.259 160 S C 1.395 176.000 174.600 0.008 0.000 1.301 160 S CA 0.231 58.434 58.200 0.006 0.000 0.984 160 S CB 1.031 64.234 63.200 0.005 0.000 0.954 160 S HN 0.675 nan 8.310 nan 0.000 0.572 161 S N 1.842 117.546 115.700 0.007 0.000 2.380 161 S HA -0.228 4.240 4.470 -0.003 0.000 0.229 161 S C 1.539 176.146 174.600 0.012 0.000 1.043 161 S CA 2.011 60.216 58.200 0.009 0.000 1.038 161 S CB -1.059 62.145 63.200 0.007 0.000 0.872 161 S HN 0.978 nan 8.310 nan 0.000 0.456 162 N N 0.336 119.043 118.700 0.011 0.000 2.383 162 N HA 0.294 5.032 4.740 -0.003 0.000 0.192 162 N C 0.902 176.423 175.510 0.017 0.000 1.141 162 N CA 0.682 53.740 53.050 0.013 0.000 0.851 162 N CB 0.020 38.514 38.487 0.011 0.000 0.976 162 N HN 0.364 nan 8.380 nan 0.000 0.465 163 G N -1.278 107.533 108.800 0.018 0.000 2.175 163 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.244 163 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.244 163 G C -0.055 174.860 174.900 0.024 0.000 0.982 163 G CA 0.175 45.288 45.100 0.023 0.000 0.641 163 G HN 0.554 nan 8.290 nan 0.000 0.527 164 S N 2.426 118.138 115.700 0.020 0.000 2.499 164 S HA 0.635 5.103 4.470 -0.003 0.000 0.279 164 S C -1.853 172.759 174.600 0.020 0.000 1.219 164 S CA -1.049 57.163 58.200 0.021 0.000 1.062 164 S CB 1.434 64.644 63.200 0.017 0.000 0.978 164 S HN 0.292 nan 8.310 nan 0.000 0.489 165 P HA 0.152 nan 4.420 nan 0.000 0.275 165 P C -0.972 176.338 177.300 0.017 0.000 1.228 165 P CA -0.380 62.734 63.100 0.025 0.000 0.786 165 P CB 0.588 32.310 31.700 0.038 0.000 0.927 166 Q N 0.957 120.762 119.800 0.008 0.000 2.215 166 Q HA 0.519 4.856 4.340 -0.003 0.000 0.256 166 Q C 0.686 176.682 176.000 -0.005 0.000 0.972 166 Q CA -0.578 55.224 55.803 -0.001 0.000 0.889 166 Q CB 1.719 30.453 28.738 -0.007 0.000 1.281 166 Q HN 0.541 nan 8.270 nan 0.000 0.456 167 G N -0.317 108.472 108.800 -0.017 0.000 2.547 167 G HA2 0.300 4.258 3.960 -0.003 0.000 0.291 167 G HA3 0.300 4.258 3.960 -0.003 0.000 0.291 167 G C -0.327 174.554 174.900 -0.032 0.000 1.211 167 G CA -0.484 44.598 45.100 -0.029 0.000 0.950 167 G HN 0.624 nan 8.290 nan 0.000 0.504 168 S N -1.528 114.148 115.700 -0.039 0.000 3.559 168 S HA -0.166 4.302 4.470 -0.003 0.000 0.369 168 S C 0.395 174.976 174.600 -0.031 0.000 0.987 168 S CA 0.990 59.168 58.200 -0.037 0.000 1.187 168 S CB -1.433 61.743 63.200 -0.040 0.000 0.914 168 S HN 1.043 nan 8.310 nan 0.000 0.480 169 S N -0.403 115.281 115.700 -0.028 0.000 2.568 169 S HA 0.863 5.331 4.470 -0.003 0.000 0.302 169 S C -0.616 173.963 174.600 -0.035 0.000 1.082 169 S CA -0.199 57.983 58.200 -0.029 0.000 1.009 169 S CB 2.133 65.319 63.200 -0.023 0.000 1.069 169 S HN 0.932 nan 8.310 nan 0.000 0.500 170 V N 2.345 122.233 119.914 -0.044 0.000 2.924 170 V HA 0.881 4.999 4.120 -0.003 0.000 0.300 170 V C -0.389 175.665 176.094 -0.066 0.000 1.227 170 V CA 0.481 62.746 62.300 -0.058 0.000 0.954 170 V CB 1.506 33.289 31.823 -0.067 0.000 1.055 170 V HN 1.215 nan 8.190 nan 0.000 0.429 171 G N 5.254 114.008 108.800 -0.078 0.000 2.703 171 G HA2 0.804 4.762 3.960 -0.003 0.000 0.294 171 G HA3 0.804 4.762 3.960 -0.003 0.000 0.294 171 G C -1.765 173.082 174.900 -0.088 0.000 1.451 171 G CA -0.883 44.170 45.100 -0.078 0.000 0.869 171 G HN 0.854 nan 8.290 nan 0.000 0.516 172 R N -0.761 119.697 120.500 -0.071 0.000 2.799 172 R HA 0.837 5.175 4.340 -0.003 0.000 0.270 172 R C -0.970 175.307 176.300 -0.037 0.000 1.010 172 R CA -0.872 55.207 56.100 -0.035 0.000 0.916 172 R CB 2.524 32.844 30.300 0.033 0.000 1.228 172 R HN 0.926 nan 8.270 nan 0.000 0.469 173 A N 1.797 124.590 122.820 -0.045 0.000 2.381 173 A HA 0.707 5.025 4.320 -0.003 0.000 0.299 173 A C -1.537 176.065 177.584 0.029 0.000 1.049 173 A CA -0.585 51.431 52.037 -0.035 0.000 0.715 173 A CB 0.859 19.797 19.000 -0.103 0.000 1.222 173 A HN 0.383 nan 8.150 nan 0.000 0.428 174 L N 1.857 123.130 121.223 0.083 0.000 2.362 174 L HA 0.576 4.913 4.340 -0.003 0.000 0.271 174 L C -0.269 176.702 176.870 0.169 0.000 1.002 174 L CA -0.391 54.514 54.840 0.108 0.000 0.818 174 L CB 1.464 43.522 42.059 -0.003 0.000 1.298 174 L HN 0.690 nan 8.230 nan 0.000 0.420 175 F N 1.016 120.984 119.950 0.029 0.000 2.529 175 F HA 0.042 4.567 4.527 -0.003 0.000 0.365 175 F C 1.121 176.881 175.800 -0.067 0.000 1.102 175 F CA 0.092 57.992 58.000 -0.168 0.000 1.271 175 F CB 0.467 39.149 39.000 -0.530 0.000 1.120 175 F HN 0.505 nan 8.300 nan 0.000 0.579 176 Y N 4.477 124.279 120.300 -0.830 0.000 2.128 176 Y HA -0.031 4.518 4.550 -0.001 0.000 0.284 176 Y C 1.237 176.861 175.900 -0.460 0.000 1.154 176 Y CA 1.521 59.274 58.100 -0.578 0.000 1.149 176 Y CB -0.548 37.580 38.460 -0.554 0.000 0.976 176 Y HN 0.574 nan 8.280 nan 0.000 0.505 177 A N 0.847 123.422 122.820 -0.408 0.000 2.354 177 A HA 0.400 4.718 4.320 -0.003 0.000 0.269 177 A C -2.407 175.253 177.584 0.127 0.000 1.109 177 A CA -1.403 50.618 52.037 -0.027 0.000 0.800 177 A CB -0.264 18.805 19.000 0.115 0.000 1.045 177 A HN 0.170 nan 8.150 nan 0.000 0.489 178 P HA 0.321 nan 4.420 nan 0.000 0.272 178 P C -0.889 176.671 177.300 0.433 0.000 1.230 178 P CA -0.127 63.108 63.100 0.225 0.000 0.788 178 P CB 0.792 32.576 31.700 0.141 0.000 0.949 179 V N 1.810 121.973 119.914 0.414 0.000 2.540 179 V HA 0.195 4.313 4.120 -0.003 0.000 0.302 179 V C -0.041 176.126 176.094 0.121 0.000 1.035 179 V CA -0.498 61.999 62.300 0.328 0.000 0.873 179 V CB 1.250 33.208 31.823 0.224 0.000 0.992 179 V HN 0.575 nan 8.190 nan 0.000 0.428 180 H N 3.867 122.704 119.070 -0.388 0.000 2.969 180 H HA 0.246 4.800 4.556 -0.003 0.000 0.269 180 H C 0.721 175.819 175.328 -0.384 0.000 1.223 180 H CA -0.445 55.010 56.048 -0.989 0.000 1.400 180 H CB 0.976 29.971 29.762 -1.278 0.000 1.500 180 H HN 0.660 nan 8.280 nan 0.000 0.486 181 I N 6.242 126.709 120.570 -0.171 0.000 2.876 181 I HA -0.008 4.160 4.170 -0.003 0.000 0.264 181 I C -0.110 176.080 176.117 0.121 0.000 1.204 181 I CA 0.416 61.741 61.300 0.042 0.000 1.485 181 I CB 0.151 38.242 38.000 0.152 0.000 1.103 181 I HN 0.556 nan 8.210 nan 0.000 0.446 182 W N -0.452 120.720 121.300 -0.213 0.000 3.059 182 W HA 0.588 5.246 4.660 -0.002 0.000 0.329 182 W C -1.357 174.987 176.519 -0.290 0.000 1.246 182 W CA -0.786 56.447 57.345 -0.187 0.000 1.190 182 W CB 0.630 30.074 29.460 -0.027 0.000 1.423 182 W HN -0.169 nan 8.180 nan 0.000 0.571 183 E N 0.296 120.644 120.200 0.246 0.000 2.372 183 E HA 0.309 4.657 4.350 -0.003 0.000 0.279 183 E C 0.091 176.910 176.600 0.365 0.000 0.946 183 E CA -0.405 56.087 56.400 0.153 0.000 0.769 183 E CB 2.563 32.201 29.700 -0.103 0.000 1.230 183 E HN 0.347 nan 8.360 nan 0.000 0.442 184 S N 0.582 116.496 115.700 0.356 0.000 2.368 184 S HA -0.162 4.306 4.470 -0.003 0.000 0.225 184 S C 1.431 176.124 174.600 0.154 0.000 1.030 184 S CA 1.539 59.898 58.200 0.263 0.000 0.999 184 S CB -0.202 63.134 63.200 0.228 0.000 0.844 184 S HN 0.585 nan 8.310 nan 0.000 0.459 185 S N 1.175 116.953 115.700 0.130 0.000 2.763 185 S HA 0.592 5.060 4.470 -0.003 0.000 0.237 185 S C 0.221 174.873 174.600 0.086 0.000 0.966 185 S CA -0.331 57.928 58.200 0.098 0.000 1.017 185 S CB -0.288 62.967 63.200 0.091 0.000 0.780 185 S HN 0.456 nan 8.310 nan 0.000 0.476 186 A N 0.705 123.574 122.820 0.082 0.000 2.301 186 A HA 0.660 4.978 4.320 -0.003 0.000 0.298 186 A C 1.038 178.644 177.584 0.038 0.000 1.185 186 A CA -0.721 51.348 52.037 0.053 0.000 0.830 186 A CB 0.743 19.770 19.000 0.045 0.000 1.112 186 A HN 0.242 nan 8.150 nan 0.000 0.508 187 V N 2.564 122.486 119.914 0.013 0.000 2.346 187 V HA -0.010 4.108 4.120 -0.003 0.000 0.244 187 V C 0.538 176.606 176.094 -0.043 0.000 1.037 187 V CA 1.485 63.767 62.300 -0.029 0.000 1.029 187 V CB -0.416 31.333 31.823 -0.123 0.000 0.663 187 V HN 0.630 nan 8.190 nan 0.000 0.454 188 V N -1.275 118.615 119.914 -0.041 0.000 2.969 188 V HA 0.853 4.971 4.120 -0.003 0.000 0.304 188 V C -0.859 175.225 176.094 -0.016 0.000 1.192 188 V CA -0.251 62.024 62.300 -0.042 0.000 0.962 188 V CB 1.694 33.475 31.823 -0.069 0.000 1.045 188 V HN 0.279 nan 8.190 nan 0.000 0.428 189 A N 2.599 125.424 122.820 0.009 0.000 2.427 189 A HA 1.012 5.330 4.320 -0.003 0.000 0.298 189 A C -0.497 177.134 177.584 0.077 0.000 1.036 189 A CA -0.079 51.994 52.037 0.059 0.000 0.701 189 A CB 2.024 21.098 19.000 0.123 0.000 1.250 189 A HN 1.569 nan 8.150 nan 0.000 0.412 190 S N 0.447 116.197 115.700 0.082 0.000 2.570 190 S HA 0.906 5.374 4.470 -0.003 0.000 0.270 190 S C -0.828 173.837 174.600 0.108 0.000 1.149 190 S CA -0.657 57.574 58.200 0.050 0.000 0.837 190 S CB 1.360 64.514 63.200 -0.076 0.000 1.124 190 S HN 1.907 nan 8.310 nan 0.000 0.465 191 F N -0.887 119.079 119.950 0.027 0.000 2.626 191 F HA 0.906 5.431 4.527 -0.003 0.000 0.311 191 F C -1.001 174.698 175.800 -0.168 0.000 1.088 191 F CA -0.831 57.068 58.000 -0.169 0.000 0.949 191 F CB 1.538 40.471 39.000 -0.110 0.000 1.322 191 F HN 0.939 nan 8.300 nan 0.000 0.461 192 E N 2.139 122.280 120.200 -0.099 0.000 2.278 192 E HA 0.747 5.095 4.350 -0.003 0.000 0.272 192 E C -2.150 174.340 176.600 -0.183 0.000 0.890 192 E CA -1.054 55.264 56.400 -0.137 0.000 0.770 192 E CB 1.992 31.586 29.700 -0.176 0.000 1.212 192 E HN 1.206 nan 8.360 nan 0.000 0.415 193 A N 3.084 125.831 122.820 -0.121 0.000 2.371 193 A HA 0.768 5.086 4.320 -0.003 0.000 0.311 193 A C -0.842 176.620 177.584 -0.203 0.000 1.068 193 A CA -0.557 51.417 52.037 -0.105 0.000 0.744 193 A CB 2.126 20.942 19.000 -0.308 0.000 1.239 193 A HN 0.534 nan 8.150 nan 0.000 0.435 194 T N 1.947 116.496 114.554 -0.009 0.000 2.916 194 T HA 0.720 5.068 4.350 -0.003 0.000 0.298 194 T C -1.095 173.834 174.700 0.382 0.000 1.031 194 T CA -0.189 61.916 62.100 0.008 0.000 0.993 194 T CB 0.898 69.730 68.868 -0.061 0.000 1.045 194 T HN 1.072 nan 8.240 nan 0.000 0.454 195 F N -0.658 119.404 119.950 0.188 0.000 2.641 195 F HA 0.747 5.272 4.527 -0.003 0.000 0.308 195 F C -0.382 175.571 175.800 0.255 0.000 1.105 195 F CA -1.140 57.024 58.000 0.273 0.000 0.964 195 F CB 0.954 40.084 39.000 0.216 0.000 1.294 195 F HN 0.538 nan 8.300 nan 0.000 0.442 196 T N 0.973 115.756 114.554 0.381 0.000 2.824 196 T HA 0.814 5.161 4.350 -0.003 0.000 0.280 196 T C -0.901 174.002 174.700 0.339 0.000 0.995 196 T CA -0.503 61.699 62.100 0.170 0.000 1.009 196 T CB 1.349 70.264 68.868 0.079 0.000 0.955 196 T HN 0.907 nan 8.240 nan 0.000 0.452 197 F N 1.206 121.274 119.950 0.197 0.000 2.620 197 F HA 0.870 5.395 4.527 -0.004 0.000 0.320 197 F C -1.613 174.308 175.800 0.202 0.000 1.069 197 F CA -1.979 56.161 58.000 0.234 0.000 0.953 197 F CB 1.516 40.694 39.000 0.297 0.000 1.322 197 F HN 0.594 nan 8.300 nan 0.000 0.479 198 L N 3.134 124.576 121.223 0.366 0.000 2.471 198 L HA 0.578 4.916 4.340 -0.003 0.000 0.263 198 L C -1.641 175.427 176.870 0.329 0.000 0.985 198 L CA -0.545 54.457 54.840 0.270 0.000 0.868 198 L CB 1.103 43.262 42.059 0.167 0.000 1.203 198 L HN 0.689 nan 8.230 nan 0.000 0.429 199 I N 4.726 125.542 120.570 0.409 0.000 2.312 199 I HA 0.414 4.582 4.170 -0.003 0.000 0.290 199 I C -0.229 176.012 176.117 0.207 0.000 1.008 199 I CA -0.397 61.094 61.300 0.319 0.000 1.226 199 I CB 1.191 39.427 38.000 0.395 0.000 1.371 199 I HN 0.560 nan 8.210 nan 0.000 0.468 200 K N 4.624 125.111 120.400 0.146 0.000 2.427 200 K HA 0.625 4.943 4.320 -0.003 0.000 0.252 200 K C -1.215 175.432 176.600 0.079 0.000 0.931 200 K CA -0.439 55.906 56.287 0.097 0.000 0.793 200 K CB 2.017 34.567 32.500 0.083 0.000 1.211 200 K HN 0.499 nan 8.250 nan 0.000 0.426 201 S N 3.585 119.321 115.700 0.059 0.000 2.547 201 S HA 0.476 4.944 4.470 -0.003 0.000 0.281 201 S C -2.092 172.530 174.600 0.036 0.000 1.118 201 S CA -1.489 56.743 58.200 0.054 0.000 0.947 201 S CB 1.427 64.663 63.200 0.061 0.000 1.053 201 S HN 0.649 nan 8.310 nan 0.000 0.482 202 P HA 0.106 nan 4.420 nan 0.000 0.219 202 P C -0.223 177.088 177.300 0.020 0.000 1.154 202 P CA 0.569 63.684 63.100 0.025 0.000 0.826 202 P CB -0.315 31.402 31.700 0.027 0.000 0.795 203 D N -0.189 120.234 120.400 0.039 0.000 2.354 203 D HA 0.070 4.708 4.640 -0.003 0.000 0.247 203 D C 1.095 177.371 176.300 -0.039 0.000 1.138 203 D CA -0.532 53.491 54.000 0.037 0.000 0.958 203 D CB 0.030 40.911 40.800 0.135 0.000 1.144 203 D HN -0.151 nan 8.370 nan 0.000 0.458 204 S N -0.678 114.942 115.700 -0.133 0.000 2.402 204 S HA -0.151 4.317 4.470 -0.003 0.000 0.233 204 S C 0.415 174.699 174.600 -0.526 0.000 1.030 204 S CA 0.949 58.934 58.200 -0.358 0.000 1.003 204 S CB -0.553 62.333 63.200 -0.522 0.000 0.813 204 S HN 0.513 nan 8.310 nan 0.000 0.477 205 H N 0.960 119.930 119.070 -0.167 0.000 2.860 205 H HA 0.378 4.932 4.556 -0.004 0.000 0.312 205 H C -2.876 172.361 175.328 -0.152 0.000 0.995 205 H CA -2.610 53.278 56.048 -0.266 0.000 1.311 205 H CB 0.812 30.188 29.762 -0.644 0.000 1.478 205 H HN 0.184 nan 8.280 nan 0.000 0.508 206 P HA 0.403 nan 4.420 nan 0.000 0.275 206 P C -0.657 176.740 177.300 0.163 0.000 1.228 206 P CA -0.312 62.855 63.100 0.112 0.000 0.786 206 P CB 1.649 33.402 31.700 0.088 0.000 0.927 207 A N 1.640 124.550 122.820 0.150 0.000 2.612 207 A HA 0.408 4.726 4.320 -0.003 0.000 0.293 207 A C -0.038 177.609 177.584 0.105 0.000 1.075 207 A CA -0.466 51.658 52.037 0.146 0.000 0.680 207 A CB 0.882 19.903 19.000 0.034 0.000 1.279 207 A HN 0.472 nan 8.150 nan 0.000 0.411 208 D N -0.204 120.253 120.400 0.094 0.000 2.454 208 D HA 0.401 5.039 4.640 -0.003 0.000 0.219 208 D C 0.758 177.139 176.300 0.134 0.000 1.081 208 D CA 1.527 55.604 54.000 0.128 0.000 0.867 208 D CB 1.306 42.161 40.800 0.092 0.000 1.054 208 D HN 1.249 nan 8.370 nan 0.000 0.500 209 G N 0.544 109.405 108.800 0.103 0.000 2.369 209 G HA2 0.182 4.139 3.960 -0.003 0.000 0.307 209 G HA3 0.182 4.139 3.960 -0.003 0.000 0.307 209 G C -1.749 173.171 174.900 0.033 0.000 1.327 209 G CA -0.898 44.258 45.100 0.093 0.000 0.963 209 G HN 0.018 nan 8.290 nan 0.000 0.590 210 I N 0.276 120.843 120.570 -0.006 0.000 2.689 210 I HA 0.755 4.923 4.170 -0.003 0.000 0.299 210 I C 0.294 176.381 176.117 -0.051 0.000 1.059 210 I CA -1.003 60.264 61.300 -0.056 0.000 1.055 210 I CB 2.233 40.181 38.000 -0.087 0.000 1.243 210 I HN 1.076 nan 8.210 nan 0.000 0.425 211 A N 4.391 127.178 122.820 -0.056 0.000 2.486 211 A HA 0.695 5.013 4.320 -0.003 0.000 0.300 211 A C -1.472 176.129 177.584 0.028 0.000 1.048 211 A CA -0.398 51.649 52.037 0.017 0.000 0.696 211 A CB 1.392 20.401 19.000 0.015 0.000 1.278 211 A HN 0.550 nan 8.150 nan 0.000 0.405 212 F N 3.350 123.295 119.950 -0.009 0.000 2.408 212 F HA 0.757 5.282 4.527 -0.004 0.000 0.344 212 F C -0.785 175.093 175.800 0.130 0.000 1.112 212 F CA -1.395 56.573 58.000 -0.054 0.000 1.096 212 F CB 0.677 39.733 39.000 0.095 0.000 1.129 212 F HN 0.580 nan 8.300 nan 0.000 0.486 213 F N 5.004 124.374 119.950 -0.968 0.000 2.629 213 F HA 0.825 5.350 4.527 -0.003 0.000 0.316 213 F C -1.957 173.386 175.800 -0.762 0.000 1.081 213 F CA -1.739 55.849 58.000 -0.688 0.000 0.954 213 F CB 1.146 39.913 39.000 -0.387 0.000 1.337 213 F HN 0.278 nan 8.300 nan 0.000 0.474 214 I N 2.332 122.725 120.570 -0.296 0.000 2.498 214 I HA 0.646 4.814 4.170 -0.003 0.000 0.290 214 I C -0.648 175.479 176.117 0.018 0.000 1.032 214 I CA -0.451 60.693 61.300 -0.260 0.000 1.073 214 I CB 2.193 40.081 38.000 -0.187 0.000 1.251 214 I HN 0.927 nan 8.210 nan 0.000 0.426 215 S N 3.839 119.557 115.700 0.031 0.000 2.705 215 S HA 0.513 4.981 4.470 -0.003 0.000 0.280 215 S C -1.026 173.616 174.600 0.069 0.000 1.174 215 S CA -1.152 57.110 58.200 0.103 0.000 0.823 215 S CB 1.375 64.698 63.200 0.204 0.000 1.162 215 S HN 0.636 nan 8.310 nan 0.000 0.487 216 N N 0.303 119.045 118.700 0.069 0.000 2.453 216 N HA 0.121 4.859 4.740 -0.003 0.000 0.253 216 N C 1.102 176.637 175.510 0.041 0.000 1.252 216 N CA -0.401 52.686 53.050 0.061 0.000 0.917 216 N CB 0.399 38.916 38.487 0.051 0.000 1.117 216 N HN 0.685 nan 8.380 nan 0.000 0.442 217 I N 0.062 120.652 120.570 0.034 0.000 2.185 217 I HA -0.324 3.844 4.170 -0.003 0.000 0.246 217 I C 1.277 177.374 176.117 -0.033 0.000 1.088 217 I CA 1.735 63.034 61.300 -0.001 0.000 1.347 217 I CB -0.379 37.612 38.000 -0.014 0.000 1.041 217 I HN 0.637 nan 8.210 nan 0.000 0.415 218 D N 0.009 120.392 120.400 -0.029 0.000 2.370 218 D HA 0.004 4.642 4.640 -0.003 0.000 0.230 218 D C 0.701 176.981 176.300 -0.033 0.000 1.143 218 D CA -0.045 53.928 54.000 -0.044 0.000 0.834 218 D CB -0.211 40.562 40.800 -0.045 0.000 0.944 218 D HN 0.040 nan 8.370 nan 0.000 0.504 219 S N 0.395 116.087 115.700 -0.013 0.000 2.560 219 S HA 0.292 4.760 4.470 -0.003 0.000 0.284 219 S C 0.196 174.776 174.600 -0.034 0.000 1.327 219 S CA -0.298 57.892 58.200 -0.016 0.000 1.055 219 S CB 0.271 63.485 63.200 0.024 0.000 0.868 219 S HN 0.443 nan 8.310 nan 0.000 0.506 220 S N 4.358 120.020 115.700 -0.064 0.000 2.632 220 S HA 0.595 5.063 4.470 -0.003 0.000 0.289 220 S C -0.357 174.173 174.600 -0.116 0.000 1.115 220 S CA -1.070 57.085 58.200 -0.074 0.000 0.889 220 S CB 0.612 63.774 63.200 -0.062 0.000 1.116 220 S HN 0.696 nan 8.310 nan 0.000 0.486 221 I N 2.127 122.626 120.570 -0.118 0.000 2.683 221 I HA 0.180 4.348 4.170 -0.003 0.000 0.286 221 I C -2.205 173.840 176.117 -0.121 0.000 1.175 221 I CA -1.409 59.802 61.300 -0.149 0.000 1.429 221 I CB 0.016 37.942 38.000 -0.123 0.000 1.371 221 I HN 0.435 nan 8.210 nan 0.000 0.569 222 P HA 0.111 nan 4.420 nan 0.000 0.276 222 P C -0.597 176.660 177.300 -0.071 0.000 1.230 222 P CA -0.210 62.835 63.100 -0.092 0.000 0.776 222 P CB 0.650 32.295 31.700 -0.091 0.000 0.888 223 S N 2.011 117.680 115.700 -0.051 0.000 2.552 223 S HA 0.320 4.788 4.470 -0.003 0.000 0.289 223 S C 1.537 176.116 174.600 -0.035 0.000 1.304 223 S CA 1.074 59.249 58.200 -0.042 0.000 1.063 223 S CB -0.377 62.803 63.200 -0.033 0.000 0.848 223 S HN 0.907 nan 8.310 nan 0.000 0.499 224 G N 2.082 110.862 108.800 -0.034 0.000 2.148 224 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.254 224 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.254 224 G C 0.528 175.413 174.900 -0.025 0.000 0.981 224 G CA 0.391 45.475 45.100 -0.027 0.000 0.670 224 G HN 1.165 nan 8.290 nan 0.000 0.528 225 S N 0.404 116.082 115.700 -0.038 0.000 2.859 225 S HA 0.432 4.900 4.470 -0.003 0.000 0.245 225 S C 1.091 175.669 174.600 -0.036 0.000 1.008 225 S CA 0.794 58.973 58.200 -0.036 0.000 1.089 225 S CB -0.345 62.813 63.200 -0.070 0.000 0.798 225 S HN 1.360 nan 8.310 nan 0.000 0.477 226 T N -2.013 112.524 114.554 -0.029 0.000 2.732 226 T HA 0.667 5.015 4.350 -0.003 0.000 0.287 226 T C 1.267 175.961 174.700 -0.010 0.000 0.993 226 T CA -0.049 62.035 62.100 -0.027 0.000 0.966 226 T CB 0.142 68.992 68.868 -0.030 0.000 1.047 226 T HN 1.232 nan 8.240 nan 0.000 0.527 227 G N 1.758 110.553 108.800 -0.008 0.000 2.574 227 G HA2 -0.385 3.573 3.960 -0.003 0.000 0.286 227 G HA3 -0.385 3.573 3.960 -0.003 0.000 0.286 227 G C 0.790 175.715 174.900 0.041 0.000 1.212 227 G CA 0.923 46.026 45.100 0.005 0.000 0.979 227 G HN 1.238 nan 8.290 nan 0.000 0.557 228 R N 0.476 121.016 120.500 0.067 0.000 2.200 228 R HA 0.138 4.476 4.340 -0.003 0.000 0.234 228 R C 2.399 178.761 176.300 0.103 0.000 1.127 228 R CA 2.036 58.200 56.100 0.106 0.000 0.989 228 R CB -0.492 29.874 30.300 0.111 0.000 0.869 228 R HN 0.483 nan 8.270 nan 0.000 0.459 229 L N 1.069 122.343 121.223 0.085 0.000 2.610 229 L HA 0.147 4.485 4.340 -0.003 0.000 0.232 229 L C 0.579 177.505 176.870 0.095 0.000 1.149 229 L CA 0.102 55.018 54.840 0.126 0.000 0.872 229 L CB -0.361 41.752 42.059 0.090 0.000 0.992 229 L HN 0.208 nan 8.230 nan 0.000 0.447 230 L N 0.699 121.947 121.223 0.041 0.000 3.970 230 L HA -0.312 4.026 4.340 -0.003 0.000 0.425 230 L C 1.248 178.039 176.870 -0.133 0.000 1.162 230 L CA 0.424 55.252 54.840 -0.020 0.000 0.968 230 L CB -2.406 39.665 42.059 0.020 0.000 1.896 230 L HN 0.567 nan 8.230 nan 0.000 1.006 231 G N -1.210 107.504 108.800 -0.143 0.000 2.187 231 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.261 231 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.261 231 G C 0.683 175.343 174.900 -0.401 0.000 1.000 231 G CA 0.700 45.665 45.100 -0.225 0.000 0.718 231 G HN 0.483 nan 8.290 nan 0.000 0.519 232 L N -2.512 118.418 121.223 -0.488 0.000 2.624 232 L HA 0.471 4.809 4.340 -0.003 0.000 0.222 232 L C 0.606 176.869 176.870 -1.012 0.000 1.046 232 L CA 0.084 54.372 54.840 -0.920 0.000 0.872 232 L CB 0.237 41.522 42.059 -1.290 0.000 1.190 232 L HN 0.121 nan 8.230 nan 0.000 0.487 233 F N 0.057 119.928 119.950 -0.132 0.000 2.522 233 F HA 0.410 4.935 4.527 -0.003 0.000 0.324 233 F C -1.619 174.138 175.800 -0.071 0.000 1.077 233 F CA -2.159 55.787 58.000 -0.090 0.000 0.944 233 F CB 0.563 39.524 39.000 -0.066 0.000 1.175 233 F HN -0.295 nan 8.300 nan 0.000 0.468 234 P HA -0.001 nan 4.420 nan 0.000 0.227 234 P C -0.727 176.607 177.300 0.056 0.000 1.161 234 P CA 1.065 64.194 63.100 0.049 0.000 0.788 234 P CB 0.256 31.975 31.700 0.031 0.000 0.822 235 D N -2.132 118.318 120.400 0.083 0.000 2.677 235 D HA 0.437 5.075 4.640 -0.003 0.000 0.298 235 D C -0.466 175.848 176.300 0.023 0.000 1.250 235 D CA -0.980 53.045 54.000 0.042 0.000 0.888 235 D CB 0.045 40.856 40.800 0.019 0.000 1.397 235 D HN -0.167 nan 8.370 nan 0.000 0.461 236 A N -0.188 122.627 122.820 -0.008 0.000 2.462 236 A HA 0.260 4.578 4.320 -0.003 0.000 0.261 236 A C 0.027 177.566 177.584 -0.075 0.000 1.323 236 A CA -0.447 51.563 52.037 -0.046 0.000 0.913 236 A CB -1.408 17.578 19.000 -0.023 0.000 1.028 236 A HN 0.471 nan 8.150 nan 0.000 0.511 237 N N 0.000 118.658 118.700 -0.070 0.000 1.763 237 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 237 N CA 0.000 53.007 53.050 -0.071 0.000 0.885 237 N CB 0.000 38.461 38.487 -0.043 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667