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 1jyc_1_C 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 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 D N 0.739 121.140 120.400 0.001 0.000 2.362 2 D HA 0.404 5.044 4.640 0.000 0.000 0.238 2 D C -0.345 175.971 176.300 0.026 0.000 1.212 2 D CA 0.827 54.826 54.000 -0.001 0.000 0.902 2 D CB 0.501 41.274 40.800 -0.046 0.000 1.180 2 D HN 0.374 nan 8.370 nan 0.000 0.445 3 T N 1.722 116.299 114.554 0.039 0.000 2.809 3 T HA 0.368 4.718 4.350 0.000 0.000 0.296 3 T C -0.021 174.718 174.700 0.066 0.000 1.015 3 T CA -0.613 61.526 62.100 0.066 0.000 0.954 3 T CB 0.461 69.377 68.868 0.080 0.000 0.950 3 T HN 0.122 nan 8.240 nan 0.000 0.450 4 I N 3.307 123.925 120.570 0.080 0.000 2.562 4 I HA 0.620 4.790 4.170 0.000 0.000 0.301 4 I C -0.251 175.946 176.117 0.133 0.000 1.003 4 I CA -1.155 60.187 61.300 0.070 0.000 1.127 4 I CB 1.864 39.814 38.000 -0.083 0.000 1.304 4 I HN 0.261 nan 8.210 nan 0.000 0.446 5 V N 4.014 124.000 119.914 0.120 0.000 2.569 5 V HA 0.828 4.948 4.120 0.000 0.000 0.301 5 V C -0.243 175.933 176.094 0.135 0.000 1.044 5 V CA -0.428 61.951 62.300 0.132 0.000 0.874 5 V CB 1.754 33.641 31.823 0.106 0.000 1.002 5 V HN 0.977 nan 8.190 nan 0.000 0.424 6 A N 4.163 127.087 122.820 0.173 0.000 2.587 6 A HA 0.940 5.261 4.320 0.000 0.000 0.293 6 A C -1.542 176.167 177.584 0.208 0.000 1.087 6 A CA -0.630 51.516 52.037 0.182 0.000 0.692 6 A CB 2.329 21.422 19.000 0.155 0.000 1.291 6 A HN 0.654 nan 8.150 nan 0.000 0.407 7 V N 2.288 122.354 119.914 0.253 0.000 2.350 7 V HA 0.380 4.500 4.120 0.000 0.000 0.285 7 V C -0.182 176.008 176.094 0.160 0.000 1.014 7 V CA -0.360 62.073 62.300 0.221 0.000 0.831 7 V CB 1.118 33.118 31.823 0.295 0.000 1.000 7 V HN 0.997 nan 8.190 nan 0.000 0.433 8 E N 5.272 125.521 120.200 0.081 0.000 2.242 8 E HA 0.649 4.999 4.350 0.000 0.000 0.275 8 E C -1.264 175.270 176.600 -0.110 0.000 1.002 8 E CA -0.948 55.460 56.400 0.013 0.000 0.841 8 E CB 1.830 31.546 29.700 0.027 0.000 1.109 8 E HN 0.344 nan 8.360 nan 0.000 0.394 9 L N 2.910 124.027 121.223 -0.176 0.000 2.435 9 L HA 0.216 4.556 4.340 0.000 0.000 0.253 9 L C -0.647 176.135 176.870 -0.146 0.000 1.087 9 L CA -0.353 54.252 54.840 -0.391 0.000 0.950 9 L CB 0.603 42.303 42.059 -0.599 0.000 1.304 9 L HN 0.615 nan 8.230 nan 0.000 0.453 10 D N 0.555 120.855 120.400 -0.167 0.000 2.338 10 D HA 0.060 4.700 4.640 0.000 0.000 0.255 10 D C 1.296 177.635 176.300 0.066 0.000 1.237 10 D CA 0.239 54.148 54.000 -0.150 0.000 0.883 10 D CB 1.299 41.751 40.800 -0.580 0.000 1.087 10 D HN 0.570 nan 8.370 nan 0.000 0.485 11 T N 1.229 115.886 114.554 0.173 0.000 3.057 11 T HA 0.001 4.351 4.350 0.000 0.000 0.254 11 T C 0.574 175.337 174.700 0.104 0.000 1.094 11 T CA 0.174 62.410 62.100 0.226 0.000 1.088 11 T CB -0.010 69.001 68.868 0.239 0.000 0.934 11 T HN 0.334 nan 8.240 nan 0.000 0.497 12 Y N 3.103 123.348 120.300 -0.093 0.000 2.376 12 Y HA 0.505 5.055 4.550 0.000 0.000 0.340 12 Y C -2.870 172.993 175.900 -0.061 0.000 0.965 12 Y CA -2.954 54.982 58.100 -0.273 0.000 1.078 12 Y CB 2.350 40.639 38.460 -0.284 0.000 1.193 12 Y HN -0.096 nan 8.280 nan 0.000 0.452 13 P HA 0.193 nan 4.420 nan 0.000 0.274 13 P C -1.504 175.797 177.300 0.002 0.000 1.470 13 P CA -0.230 62.801 63.100 -0.115 0.000 1.001 13 P CB 0.131 31.692 31.700 -0.232 0.000 1.332 14 N N 1.653 120.445 118.700 0.152 0.000 3.083 14 N HA 0.064 4.804 4.740 0.000 0.000 0.260 14 N C 1.479 177.011 175.510 0.038 0.000 1.163 14 N CA -0.260 52.882 53.050 0.153 0.000 1.060 14 N CB 0.160 38.738 38.487 0.151 0.000 1.345 14 N HN 0.322 nan 8.380 nan 0.000 0.515 15 T N -2.584 111.967 114.554 -0.006 0.000 3.025 15 T HA -0.214 4.136 4.350 0.000 0.000 0.270 15 T C 1.046 175.731 174.700 -0.025 0.000 1.126 15 T CA 1.067 63.138 62.100 -0.049 0.000 1.105 15 T CB -0.343 68.487 68.868 -0.063 0.000 0.884 15 T HN 0.457 nan 8.240 nan 0.000 0.522 16 D N 1.926 122.329 120.400 0.005 0.000 2.378 16 D HA 0.009 4.649 4.640 0.000 0.000 0.227 16 D C 1.333 177.628 176.300 -0.008 0.000 1.012 16 D CA 0.363 54.365 54.000 0.003 0.000 0.905 16 D CB -0.617 40.195 40.800 0.020 0.000 0.895 16 D HN 0.798 nan 8.370 nan 0.000 0.532 17 I N -6.293 114.268 120.570 -0.014 0.000 3.809 17 I HA 0.600 4.770 4.170 0.000 0.000 0.325 17 I C 0.961 177.051 176.117 -0.045 0.000 1.447 17 I CA -0.302 60.981 61.300 -0.028 0.000 1.027 17 I CB 0.793 38.781 38.000 -0.021 0.000 1.567 17 I HN 0.036 nan 8.210 nan 0.000 0.616 18 G N 0.674 109.440 108.800 -0.057 0.000 2.391 18 G HA2 -0.213 3.747 3.960 0.000 0.000 0.204 18 G HA3 -0.213 3.747 3.960 0.000 0.000 0.204 18 G C -0.178 174.643 174.900 -0.132 0.000 1.012 18 G CA -0.000 45.050 45.100 -0.083 0.000 0.651 18 G HN 0.412 nan 8.290 nan 0.000 0.494 19 D N 3.234 123.559 120.400 -0.126 0.000 2.548 19 D HA 0.377 5.017 4.640 0.000 0.000 0.231 19 D C -1.748 174.311 176.300 -0.401 0.000 1.142 19 D CA -0.101 53.738 54.000 -0.269 0.000 0.866 19 D CB 0.850 41.605 40.800 -0.074 0.000 1.190 19 D HN 0.196 nan 8.370 nan 0.000 0.469 20 P HA 0.117 nan 4.420 nan 0.000 0.274 20 P C -0.160 176.684 177.300 -0.760 0.000 1.256 20 P CA -0.354 62.310 63.100 -0.726 0.000 0.795 20 P CB 0.573 31.689 31.700 -0.973 0.000 1.038 21 S N 0.595 115.860 115.700 -0.725 0.000 3.456 21 S HA 0.246 4.716 4.470 0.000 0.000 0.229 21 S C -0.722 173.696 174.600 -0.304 0.000 1.416 21 S CA 0.066 58.026 58.200 -0.401 0.000 1.197 21 S CB -1.592 61.519 63.200 -0.149 0.000 1.201 21 S HN 0.372 nan 8.310 nan 0.000 0.479 22 Y N -3.595 116.717 120.300 0.019 0.000 2.765 22 Y HA 0.458 5.008 4.550 0.000 0.000 0.350 22 Y C -3.662 172.368 175.900 0.217 0.000 1.196 22 Y CA -3.018 55.128 58.100 0.077 0.000 1.119 22 Y CB -0.357 38.141 38.460 0.063 0.000 1.368 22 Y HN -0.161 nan 8.280 nan 0.000 0.463 23 P HA 0.192 nan 4.420 nan 0.000 0.265 23 P C -0.725 176.970 177.300 0.659 0.000 1.193 23 P CA 0.815 64.167 63.100 0.420 0.000 0.765 23 P CB 0.248 32.070 31.700 0.203 0.000 0.823 24 H N 1.421 120.779 119.070 0.480 0.000 2.966 24 H HA 0.611 5.167 4.556 0.000 0.000 0.330 24 H C -1.266 174.243 175.328 0.301 0.000 1.292 24 H CA -1.030 55.289 56.048 0.451 0.000 1.127 24 H CB 0.911 30.867 29.762 0.324 0.000 1.863 24 H HN 0.188 nan 8.280 nan 0.000 0.543 25 I N 0.338 121.032 120.570 0.206 0.000 2.545 25 I HA 0.588 4.758 4.170 0.000 0.000 0.292 25 I C -0.022 176.153 176.117 0.098 0.000 1.040 25 I CA -0.499 60.786 61.300 -0.025 0.000 1.068 25 I CB 2.121 40.011 38.000 -0.185 0.000 1.251 25 I HN 0.885 nan 8.210 nan 0.000 0.424 26 G N 5.885 114.723 108.800 0.063 0.000 2.682 26 G HA2 0.685 4.645 3.960 0.000 0.000 0.290 26 G HA3 0.685 4.645 3.960 0.000 0.000 0.290 26 G C -1.515 173.428 174.900 0.071 0.000 1.425 26 G CA -0.514 44.645 45.100 0.097 0.000 0.807 26 G HN 0.414 nan 8.290 nan 0.000 0.482 27 I N 1.527 122.121 120.570 0.041 0.000 2.355 27 I HA 0.280 4.450 4.170 0.000 0.000 0.288 27 I C -1.076 175.028 176.117 -0.021 0.000 0.999 27 I CA -0.738 60.584 61.300 0.036 0.000 1.163 27 I CB 1.766 39.785 38.000 0.031 0.000 1.316 27 I HN 0.214 nan 8.210 nan 0.000 0.454 28 D N 7.739 128.170 120.400 0.052 0.000 2.217 28 D HA 0.450 5.091 4.640 0.000 0.000 0.243 28 D C -0.313 176.036 176.300 0.082 0.000 1.054 28 D CA -0.219 53.808 54.000 0.045 0.000 0.838 28 D CB 2.699 43.589 40.800 0.149 0.000 1.162 28 D HN 0.177 nan 8.370 nan 0.000 0.472 29 I N 2.105 122.691 120.570 0.026 0.000 2.464 29 I HA 0.115 4.285 4.170 0.000 0.000 0.277 29 I C 0.621 176.780 176.117 0.070 0.000 1.040 29 I CA -0.483 60.860 61.300 0.071 0.000 1.153 29 I CB 0.764 38.802 38.000 0.064 0.000 1.274 29 I HN 0.461 nan 8.210 nan 0.000 0.469 30 K N 1.477 121.972 120.400 0.159 0.000 3.274 30 K HA -0.197 4.123 4.320 0.000 0.000 0.300 30 K C 0.186 176.816 176.600 0.049 0.000 1.230 30 K CA 1.146 57.539 56.287 0.178 0.000 0.884 30 K CB -0.781 31.779 32.500 0.100 0.000 1.242 30 K HN 0.630 nan 8.250 nan 0.000 0.467 31 S N -0.943 114.638 115.700 -0.199 0.000 2.535 31 S HA 0.308 4.778 4.470 0.000 0.000 0.272 31 S C 0.246 174.218 174.600 -1.047 0.000 1.149 31 S CA -0.383 57.433 58.200 -0.640 0.000 0.888 31 S CB 2.161 65.177 63.200 -0.307 0.000 1.110 31 S HN 0.092 nan 8.310 nan 0.000 0.463 32 V N 4.110 123.184 119.914 -1.400 0.000 2.913 32 V HA 0.149 4.270 4.120 0.000 0.000 0.260 32 V C 0.968 176.867 176.094 -0.326 0.000 1.098 32 V CA 1.414 63.206 62.300 -0.847 0.000 1.121 32 V CB -0.575 30.958 31.823 -0.482 0.000 0.714 32 V HN 0.722 nan 8.190 nan 0.000 0.487 33 R N 1.593 121.917 120.500 -0.294 0.000 2.325 33 R HA 0.255 4.596 4.340 0.000 0.000 0.323 33 R C 0.500 176.714 176.300 -0.142 0.000 1.177 33 R CA -0.064 55.938 56.100 -0.164 0.000 1.018 33 R CB 0.344 30.559 30.300 -0.142 0.000 1.070 33 R HN 0.395 nan 8.270 nan 0.000 0.495 34 S N 2.666 118.311 115.700 -0.092 0.000 2.561 34 S HA -0.055 4.416 4.470 0.000 0.000 0.294 34 S C 1.177 175.691 174.600 -0.143 0.000 1.294 34 S CA -0.158 57.991 58.200 -0.085 0.000 1.055 34 S CB 0.682 63.878 63.200 -0.007 0.000 0.819 34 S HN 0.464 nan 8.310 nan 0.000 0.503 35 K N 1.200 121.447 120.400 -0.254 0.000 2.228 35 K HA 0.131 4.451 4.320 0.000 0.000 0.202 35 K C 0.592 177.003 176.600 -0.314 0.000 1.051 35 K CA 0.933 56.985 56.287 -0.392 0.000 0.960 35 K CB -0.019 31.939 32.500 -0.904 0.000 0.743 35 K HN 0.640 nan 8.250 nan 0.000 0.458 36 K N 0.183 120.445 120.400 -0.230 0.000 2.546 36 K HA 0.186 4.506 4.320 0.000 0.000 0.264 36 K C -1.369 175.240 176.600 0.016 0.000 0.937 36 K CA -0.365 55.886 56.287 -0.060 0.000 0.833 36 K CB 1.774 34.283 32.500 0.014 0.000 1.378 36 K HN 0.013 nan 8.250 nan 0.000 0.432 37 T N -0.700 113.896 114.554 0.069 0.000 2.841 37 T HA 0.905 5.256 4.350 0.000 0.000 0.296 37 T C -1.235 173.564 174.700 0.164 0.000 1.166 37 T CA -0.886 61.295 62.100 0.135 0.000 1.007 37 T CB 1.809 70.765 68.868 0.148 0.000 1.253 37 T HN 0.686 nan 8.240 nan 0.000 0.511 38 A N 0.983 123.937 122.820 0.225 0.000 2.520 38 A HA 0.742 5.062 4.320 0.000 0.000 0.298 38 A C -0.490 177.277 177.584 0.305 0.000 1.051 38 A CA -1.032 51.132 52.037 0.212 0.000 0.690 38 A CB 1.545 20.634 19.000 0.148 0.000 1.281 38 A HN 1.139 nan 8.150 nan 0.000 0.402 39 K N 0.729 121.258 120.400 0.215 0.000 2.414 39 K HA 0.251 4.571 4.320 0.000 0.000 0.272 39 K C -0.981 175.793 176.600 0.290 0.000 0.993 39 K CA 0.323 56.693 56.287 0.138 0.000 0.964 39 K CB 0.446 32.748 32.500 -0.330 0.000 0.925 39 K HN 0.694 nan 8.250 nan 0.000 0.487 40 W N 4.248 125.624 121.300 0.127 0.000 2.900 40 W HA 0.315 4.975 4.660 0.000 0.000 0.336 40 W C -1.422 175.180 176.519 0.138 0.000 1.064 40 W CA -0.950 56.475 57.345 0.133 0.000 1.237 40 W CB 0.824 30.374 29.460 0.151 0.000 1.391 40 W HN 0.645 nan 8.180 nan 0.000 0.468 41 N N 6.827 125.482 118.700 -0.076 0.000 2.968 41 N HA 0.062 4.802 4.740 0.000 0.000 0.271 41 N C 0.514 175.733 175.510 -0.486 0.000 1.174 41 N CA -0.373 52.546 53.050 -0.218 0.000 1.096 41 N CB 0.392 38.848 38.487 -0.053 0.000 1.403 41 N HN 0.297 nan 8.380 nan 0.000 0.522 42 M N 1.557 120.588 119.600 -0.950 0.000 2.250 42 M HA -0.075 4.406 4.480 0.000 0.000 0.337 42 M C -0.363 175.662 176.300 -0.459 0.000 1.161 42 M CA 0.948 55.653 55.300 -0.991 0.000 1.088 42 M CB 0.374 32.330 32.600 -1.073 0.000 1.639 42 M HN 0.393 nan 8.290 nan 0.000 0.447 43 Q N 4.220 123.757 119.800 -0.438 0.000 2.607 43 Q HA 0.204 4.545 4.340 0.000 0.000 0.247 43 Q C -0.904 174.940 176.000 -0.259 0.000 1.033 43 Q CA -0.401 55.097 55.803 -0.508 0.000 0.769 43 Q CB 0.500 28.653 28.738 -0.975 0.000 1.169 43 Q HN 0.731 nan 8.270 nan 0.000 0.508 44 N N 0.383 119.001 118.700 -0.137 0.000 2.293 44 N HA 0.016 4.756 4.740 0.000 0.000 0.253 44 N C 1.120 176.609 175.510 -0.034 0.000 1.248 44 N CA 2.077 55.107 53.050 -0.033 0.000 0.845 44 N CB 0.322 38.788 38.487 -0.034 0.000 1.073 44 N HN 0.726 nan 8.380 nan 0.000 0.464 45 G N 1.264 110.082 108.800 0.031 0.000 2.345 45 G HA2 -0.250 3.711 3.960 0.000 0.000 0.218 45 G HA3 -0.250 3.711 3.960 0.000 0.000 0.218 45 G C -0.023 174.902 174.900 0.042 0.000 1.058 45 G CA 0.408 45.524 45.100 0.026 0.000 0.632 45 G HN 0.764 nan 8.290 nan 0.000 0.508 46 K N 0.623 121.038 120.400 0.025 0.000 2.295 46 K HA 0.744 5.064 4.320 0.000 0.000 0.239 46 K C 0.264 176.995 176.600 0.218 0.000 0.991 46 K CA -0.790 55.539 56.287 0.070 0.000 0.845 46 K CB 1.818 34.313 32.500 -0.008 0.000 1.197 46 K HN 0.332 nan 8.250 nan 0.000 0.441 47 V N 2.467 122.479 119.914 0.163 0.000 2.521 47 V HA 0.404 4.524 4.120 0.000 0.000 0.286 47 V C 0.822 176.935 176.094 0.033 0.000 1.034 47 V CA 0.443 62.791 62.300 0.080 0.000 1.045 47 V CB 0.556 32.398 31.823 0.032 0.000 0.974 47 V HN 0.815 nan 8.190 nan 0.000 0.480 48 G N 3.422 111.927 108.800 -0.493 0.000 2.685 48 G HA2 0.714 4.674 3.960 0.000 0.000 0.298 48 G HA3 0.714 4.674 3.960 0.000 0.000 0.298 48 G C -0.817 173.455 174.900 -1.048 0.000 1.277 48 G CA -0.480 44.035 45.100 -0.976 0.000 0.986 48 G HN 0.584 nan 8.290 nan 0.000 0.487 49 T N -0.426 113.718 114.554 -0.683 0.000 2.893 49 T HA 0.688 5.038 4.350 0.000 0.000 0.293 49 T C -0.603 173.939 174.700 -0.265 0.000 1.027 49 T CA -0.096 61.763 62.100 -0.402 0.000 0.988 49 T CB 1.749 70.486 68.868 -0.218 0.000 1.043 49 T HN 1.050 nan 8.240 nan 0.000 0.461 50 A N 2.312 124.918 122.820 -0.355 0.000 2.343 50 A HA 0.703 5.023 4.320 0.000 0.000 0.308 50 A C -1.393 176.035 177.584 -0.260 0.000 1.092 50 A CA -0.520 51.282 52.037 -0.392 0.000 0.751 50 A CB 0.771 19.273 19.000 -0.830 0.000 1.203 50 A HN 0.893 nan 8.150 nan 0.000 0.452 51 H N 1.625 120.574 119.070 -0.202 0.000 2.547 51 H HA 0.729 5.285 4.556 0.000 0.000 0.342 51 H C -1.147 174.138 175.328 -0.073 0.000 1.048 51 H CA -0.517 55.460 56.048 -0.118 0.000 1.204 51 H CB 0.899 30.609 29.762 -0.086 0.000 1.493 51 H HN 0.539 nan 8.280 nan 0.000 0.511 52 I N 7.383 127.730 120.570 -0.373 0.000 2.466 52 I HA 0.335 4.505 4.170 0.000 0.000 0.289 52 I C -0.478 175.488 176.117 -0.252 0.000 1.026 52 I CA -0.816 60.374 61.300 -0.184 0.000 1.078 52 I CB 1.514 39.478 38.000 -0.060 0.000 1.249 52 I HN 0.512 nan 8.210 nan 0.000 0.429 53 I N 3.304 123.764 120.570 -0.183 0.000 2.892 53 I HA 0.703 4.873 4.170 0.000 0.000 0.306 53 I C -1.774 174.188 176.117 -0.259 0.000 1.078 53 I CA -1.001 60.141 61.300 -0.263 0.000 1.032 53 I CB 2.608 40.495 38.000 -0.187 0.000 1.229 53 I HN 0.621 nan 8.210 nan 0.000 0.435 54 Y N 3.648 123.578 120.300 -0.618 0.000 2.521 54 Y HA 0.490 5.041 4.550 0.000 0.000 0.328 54 Y C -1.969 173.674 175.900 -0.427 0.000 1.151 54 Y CA -0.716 57.057 58.100 -0.545 0.000 1.054 54 Y CB 1.718 39.692 38.460 -0.811 0.000 1.338 54 Y HN 0.966 nan 8.280 nan 0.000 0.453 55 N N 0.523 118.580 118.700 -1.072 0.000 2.329 55 N HA 0.355 5.095 4.740 0.000 0.000 0.282 55 N C -0.533 174.446 175.510 -0.885 0.000 1.198 55 N CA -0.228 52.403 53.050 -0.699 0.000 0.790 55 N CB 1.860 40.126 38.487 -0.369 0.000 1.579 55 N HN 0.456 nan 8.380 nan 0.000 0.475 56 S N -0.143 115.315 115.700 -0.403 0.000 2.561 56 S HA -0.020 4.450 4.470 0.000 0.000 0.225 56 S C 1.158 175.652 174.600 -0.177 0.000 0.977 56 S CA 0.529 58.602 58.200 -0.210 0.000 0.926 56 S CB -0.467 62.731 63.200 -0.004 0.000 0.769 56 S HN 0.371 nan 8.310 nan 0.000 0.533 57 V N 2.376 122.171 119.914 -0.199 0.000 2.302 57 V HA -0.058 4.062 4.120 0.000 0.000 0.243 57 V C 2.141 178.146 176.094 -0.149 0.000 1.036 57 V CA 1.865 64.080 62.300 -0.141 0.000 1.020 57 V CB -0.532 31.216 31.823 -0.124 0.000 0.657 57 V HN 0.471 nan 8.190 nan 0.000 0.453 58 D N -0.296 119.985 120.400 -0.199 0.000 2.333 58 D HA 0.016 4.657 4.640 0.000 0.000 0.208 58 D C 0.776 176.968 176.300 -0.181 0.000 0.984 58 D CA 0.172 54.070 54.000 -0.170 0.000 0.873 58 D CB -0.093 40.607 40.800 -0.167 0.000 0.935 58 D HN 0.475 nan 8.370 nan 0.000 0.521 59 K N 0.686 120.918 120.400 -0.281 0.000 3.148 59 K HA -0.245 4.075 4.320 0.000 0.000 0.267 59 K C 0.270 176.839 176.600 -0.052 0.000 0.996 59 K CA 0.333 56.509 56.287 -0.186 0.000 0.737 59 K CB -1.542 30.935 32.500 -0.039 0.000 1.308 59 K HN 0.185 nan 8.250 nan 0.000 0.470 60 R N 1.351 121.762 120.500 -0.149 0.000 2.439 60 R HA 0.362 4.703 4.340 0.000 0.000 0.310 60 R C -1.244 175.122 176.300 0.111 0.000 0.955 60 R CA -0.923 55.174 56.100 -0.004 0.000 0.853 60 R CB 0.973 31.239 30.300 -0.056 0.000 1.171 60 R HN 0.157 nan 8.270 nan 0.000 0.449 61 L N 3.484 124.865 121.223 0.264 0.000 2.264 61 L HA 0.438 4.778 4.340 0.000 0.000 0.289 61 L C -1.227 175.749 176.870 0.177 0.000 1.044 61 L CA 0.401 55.417 54.840 0.293 0.000 0.807 61 L CB 1.600 43.851 42.059 0.320 0.000 1.192 61 L HN 0.615 nan 8.230 nan 0.000 0.425 62 S N 3.536 119.301 115.700 0.108 0.000 2.568 62 S HA 0.974 5.444 4.470 0.000 0.000 0.293 62 S C -0.801 173.837 174.600 0.064 0.000 1.089 62 S CA -0.455 57.792 58.200 0.080 0.000 0.945 62 S CB 1.863 65.088 63.200 0.042 0.000 1.077 62 S HN 0.905 nan 8.310 nan 0.000 0.485 63 A N 1.337 124.194 122.820 0.061 0.000 2.498 63 A HA 0.874 5.194 4.320 0.000 0.000 0.298 63 A C -1.388 176.210 177.584 0.025 0.000 1.075 63 A CA -0.748 51.311 52.037 0.038 0.000 0.714 63 A CB 1.304 20.330 19.000 0.044 0.000 1.299 63 A HN 0.697 nan 8.150 nan 0.000 0.407 64 V N 0.637 120.560 119.914 0.015 0.000 2.709 64 V HA 0.705 4.825 4.120 0.000 0.000 0.308 64 V C -0.750 175.318 176.094 -0.044 0.000 1.062 64 V CA -0.649 61.655 62.300 0.007 0.000 0.901 64 V CB 1.556 33.402 31.823 0.038 0.000 1.003 64 V HN 0.754 nan 8.190 nan 0.000 0.425 65 V N 3.227 123.102 119.914 -0.064 0.000 2.686 65 V HA 0.877 4.997 4.120 0.000 0.000 0.306 65 V C -0.194 175.892 176.094 -0.013 0.000 1.065 65 V CA -0.119 62.119 62.300 -0.103 0.000 0.894 65 V CB 2.063 33.710 31.823 -0.293 0.000 1.004 65 V HN 1.164 nan 8.190 nan 0.000 0.424 66 S N 3.877 119.535 115.700 -0.070 0.000 2.625 66 S HA 0.827 5.297 4.470 0.000 0.000 0.271 66 S C -1.842 172.639 174.600 -0.198 0.000 1.161 66 S CA -0.774 57.412 58.200 -0.024 0.000 0.820 66 S CB 1.960 65.169 63.200 0.014 0.000 1.137 66 S HN 0.392 nan 8.310 nan 0.000 0.470 67 Y N 1.273 121.634 120.300 0.102 0.000 2.409 67 Y HA 0.574 5.124 4.550 0.000 0.000 0.343 67 Y C -2.321 173.593 175.900 0.022 0.000 0.973 67 Y CA -2.191 55.940 58.100 0.052 0.000 1.064 67 Y CB 1.721 40.226 38.460 0.075 0.000 1.207 67 Y HN 0.513 nan 8.280 nan 0.000 0.452 68 P HA -0.058 nan 4.420 nan 0.000 0.260 68 P C -0.598 176.751 177.300 0.082 0.000 1.185 68 P CA 0.825 63.976 63.100 0.084 0.000 0.763 68 P CB 0.365 32.100 31.700 0.059 0.000 0.776 69 N N -0.809 117.927 118.700 0.060 0.000 2.965 69 N HA -0.176 4.564 4.740 0.000 0.000 0.232 69 N C 0.206 175.749 175.510 0.055 0.000 0.913 69 N CA 1.125 54.203 53.050 0.046 0.000 0.981 69 N CB -1.396 37.110 38.487 0.032 0.000 1.077 69 N HN 0.642 nan 8.380 nan 0.000 0.589 70 A N -0.194 122.680 122.820 0.091 0.000 2.452 70 A HA 0.661 4.981 4.320 0.000 0.000 0.285 70 A C -0.439 177.206 177.584 0.102 0.000 1.209 70 A CA -0.242 51.853 52.037 0.096 0.000 0.940 70 A CB 0.709 19.794 19.000 0.142 0.000 1.440 70 A HN 0.127 nan 8.150 nan 0.000 0.480 71 D N -0.427 120.036 120.400 0.105 0.000 2.312 71 D HA 0.495 5.135 4.640 0.000 0.000 0.248 71 D C 0.227 176.611 176.300 0.141 0.000 1.086 71 D CA 0.556 54.615 54.000 0.097 0.000 0.948 71 D CB 1.026 41.871 40.800 0.075 0.000 1.162 71 D HN 0.611 nan 8.370 nan 0.000 0.446 72 S N 0.381 116.149 115.700 0.112 0.000 2.638 72 S HA 0.827 5.297 4.470 0.000 0.000 0.298 72 S C -0.646 174.030 174.600 0.127 0.000 1.111 72 S CA -0.937 57.337 58.200 0.123 0.000 1.027 72 S CB 1.767 65.007 63.200 0.067 0.000 1.064 72 S HN 0.482 nan 8.310 nan 0.000 0.525 73 A N 1.624 124.530 122.820 0.144 0.000 2.324 73 A HA 0.791 5.111 4.320 0.000 0.000 0.330 73 A C -0.111 177.513 177.584 0.066 0.000 1.165 73 A CA -0.708 51.407 52.037 0.130 0.000 0.813 73 A CB 1.009 20.130 19.000 0.201 0.000 1.197 73 A HN 0.849 nan 8.150 nan 0.000 0.484 74 T N 0.756 115.349 114.554 0.066 0.000 2.893 74 T HA 0.625 4.975 4.350 0.000 0.000 0.293 74 T C -1.213 173.526 174.700 0.065 0.000 1.027 74 T CA -0.482 61.649 62.100 0.052 0.000 0.988 74 T CB 1.593 70.490 68.868 0.048 0.000 1.043 74 T HN 1.063 nan 8.240 nan 0.000 0.461 75 V N 1.851 121.804 119.914 0.065 0.000 2.851 75 V HA 0.803 4.924 4.120 0.000 0.000 0.307 75 V C -1.414 174.740 176.094 0.100 0.000 1.129 75 V CA -0.254 62.098 62.300 0.086 0.000 0.932 75 V CB 2.358 34.233 31.823 0.087 0.000 1.024 75 V HN 1.004 nan 8.190 nan 0.000 0.426 76 S N 4.817 120.592 115.700 0.124 0.000 2.564 76 S HA 0.817 5.287 4.470 0.000 0.000 0.274 76 S C -1.950 172.792 174.600 0.237 0.000 1.124 76 S CA -0.517 57.770 58.200 0.146 0.000 0.869 76 S CB 1.977 65.233 63.200 0.092 0.000 1.105 76 S HN 0.893 nan 8.310 nan 0.000 0.472 77 Y N 1.062 121.403 120.300 0.068 0.000 2.482 77 Y HA 0.326 4.877 4.550 0.000 0.000 0.334 77 Y C -1.831 174.114 175.900 0.074 0.000 1.091 77 Y CA -0.870 57.270 58.100 0.066 0.000 1.027 77 Y CB 1.265 39.769 38.460 0.074 0.000 1.306 77 Y HN 0.589 nan 8.280 nan 0.000 0.446 78 D N 4.851 124.970 120.400 -0.468 0.000 2.325 78 D HA 0.395 5.035 4.640 0.000 0.000 0.251 78 D C -1.001 175.067 176.300 -0.387 0.000 1.196 78 D CA 0.449 54.257 54.000 -0.320 0.000 0.866 78 D CB 1.831 42.470 40.800 -0.269 0.000 1.101 78 D HN 0.344 nan 8.370 nan 0.000 0.476 79 V N 2.220 122.099 119.914 -0.058 0.000 2.851 79 V HA 0.164 4.284 4.120 0.000 0.000 0.307 79 V C -1.554 174.606 176.094 0.109 0.000 1.129 79 V CA -0.867 61.453 62.300 0.033 0.000 0.932 79 V CB 2.588 34.518 31.823 0.178 0.000 1.024 79 V HN 0.300 nan 8.190 nan 0.000 0.426 80 D N 5.204 125.627 120.400 0.040 0.000 2.524 80 D HA 0.310 4.951 4.640 0.000 0.000 0.222 80 D C 1.353 177.618 176.300 -0.058 0.000 1.142 80 D CA -0.124 53.890 54.000 0.022 0.000 0.973 80 D CB 0.483 41.261 40.800 -0.037 0.000 1.025 80 D HN 0.568 nan 8.370 nan 0.000 0.519 81 L N 1.665 122.850 121.223 -0.063 0.000 2.270 81 L HA -0.232 4.109 4.340 0.000 0.000 0.217 81 L C 1.242 177.905 176.870 -0.345 0.000 1.107 81 L CA 1.042 55.783 54.840 -0.166 0.000 0.772 81 L CB -0.290 41.616 42.059 -0.254 0.000 0.902 81 L HN 0.317 nan 8.230 nan 0.000 0.439 82 D N 0.215 120.297 120.400 -0.529 0.000 2.123 82 D HA -0.163 4.477 4.640 0.000 0.000 0.196 82 D C 1.363 177.118 176.300 -0.909 0.000 0.992 82 D CA 1.206 54.485 54.000 -1.202 0.000 0.833 82 D CB -0.171 40.100 40.800 -0.881 0.000 0.954 82 D HN 0.420 nan 8.370 nan 0.000 0.455 83 N N 0.000 118.460 118.700 -0.401 0.000 2.295 83 N HA 0.061 4.801 4.740 0.000 0.000 0.221 83 N C 0.391 175.853 175.510 -0.079 0.000 1.129 83 N CA 0.111 53.046 53.050 -0.191 0.000 0.836 83 N CB 1.764 40.185 38.487 -0.109 0.000 1.040 83 N HN 0.130 nan 8.380 nan 0.000 0.494 84 V N -0.244 119.626 119.914 -0.072 0.000 3.159 84 V HA 0.260 4.380 4.120 0.000 0.000 0.234 84 V C 0.581 176.714 176.094 0.066 0.000 1.313 84 V CA 0.402 62.708 62.300 0.010 0.000 1.271 84 V CB 0.818 32.650 31.823 0.015 0.000 1.053 84 V HN 0.082 nan 8.190 nan 0.000 0.476 85 L N 1.963 123.241 121.223 0.091 0.000 2.322 85 L HA 0.530 4.870 4.340 0.000 0.000 0.269 85 L C -2.450 174.671 176.870 0.419 0.000 1.012 85 L CA -1.825 53.142 54.840 0.211 0.000 0.815 85 L CB 2.144 44.331 42.059 0.214 0.000 1.295 85 L HN 0.079 nan 8.230 nan 0.000 0.438 86 P HA 0.095 nan 4.420 nan 0.000 0.278 86 P C -0.281 177.211 177.300 0.320 0.000 1.258 86 P CA -0.497 62.827 63.100 0.373 0.000 0.811 86 P CB 0.691 32.519 31.700 0.213 0.000 1.063 87 E N 0.224 120.339 120.200 -0.141 0.000 2.204 87 E HA -0.141 4.209 4.350 0.000 0.000 0.195 87 E C -0.447 175.832 176.600 -0.534 0.000 0.990 87 E CA 0.844 56.669 56.400 -0.958 0.000 0.821 87 E CB -0.259 28.654 29.700 -1.312 0.000 0.750 87 E HN 0.386 nan 8.360 nan 0.000 0.477 88 W N 1.281 122.499 121.300 -0.137 0.000 2.475 88 W HA 0.437 5.097 4.660 0.000 0.000 0.317 88 W C -0.252 176.254 176.519 -0.020 0.000 1.046 88 W CA -0.766 56.529 57.345 -0.085 0.000 1.215 88 W CB 1.786 31.162 29.460 -0.140 0.000 1.335 88 W HN -0.058 nan 8.180 nan 0.000 0.471 89 V N 0.768 120.793 119.914 0.185 0.000 3.105 89 V HA 0.724 4.845 4.120 0.000 0.000 0.311 89 V C -1.052 175.084 176.094 0.069 0.000 1.287 89 V CA -1.769 60.595 62.300 0.106 0.000 1.066 89 V CB 2.193 34.048 31.823 0.053 0.000 1.105 89 V HN 0.509 nan 8.190 nan 0.000 0.462 90 R N -0.309 120.184 120.500 -0.010 0.000 2.744 90 R HA 0.838 5.178 4.340 0.000 0.000 0.279 90 R C -1.220 174.953 176.300 -0.212 0.000 0.977 90 R CA -0.403 55.662 56.100 -0.059 0.000 0.906 90 R CB 2.295 32.568 30.300 -0.046 0.000 1.197 90 R HN 1.132 nan 8.270 nan 0.000 0.463 91 V N -0.367 119.393 119.914 -0.257 0.000 2.715 91 V HA 1.045 5.165 4.120 0.000 0.000 0.310 91 V C -0.149 175.720 176.094 -0.376 0.000 1.054 91 V CA -0.279 61.737 62.300 -0.473 0.000 0.928 91 V CB 1.624 33.166 31.823 -0.467 0.000 1.007 91 V HN 0.886 nan 8.190 nan 0.000 0.437 92 G N 2.149 110.410 108.800 -0.899 0.000 2.548 92 G HA2 0.616 4.576 3.960 0.000 0.000 0.301 92 G HA3 0.616 4.576 3.960 0.000 0.000 0.301 92 G C -1.969 172.435 174.900 -0.826 0.000 1.349 92 G CA -1.013 43.686 45.100 -0.667 0.000 0.792 92 G HN 0.893 nan 8.290 nan 0.000 0.481 93 L N 0.521 121.466 121.223 -0.464 0.000 2.362 93 L HA 0.775 5.115 4.340 0.000 0.000 0.271 93 L C 0.073 176.951 176.870 0.013 0.000 1.002 93 L CA -0.845 53.792 54.840 -0.338 0.000 0.818 93 L CB 2.160 43.783 42.059 -0.726 0.000 1.298 93 L HN 0.558 nan 8.230 nan 0.000 0.420 94 S N 1.416 117.119 115.700 0.006 0.000 2.570 94 S HA 0.960 5.430 4.470 0.000 0.000 0.286 94 S C -1.177 173.347 174.600 -0.128 0.000 1.099 94 S CA -0.206 57.935 58.200 -0.099 0.000 0.913 94 S CB 1.987 65.015 63.200 -0.288 0.000 1.085 94 S HN 0.795 nan 8.310 nan 0.000 0.480 95 A N 1.652 124.399 122.820 -0.122 0.000 2.612 95 A HA 0.898 5.218 4.320 0.000 0.000 0.293 95 A C -0.766 176.773 177.584 -0.075 0.000 1.075 95 A CA -0.262 51.722 52.037 -0.087 0.000 0.680 95 A CB 1.180 20.137 19.000 -0.072 0.000 1.279 95 A HN 1.808 nan 8.150 nan 0.000 0.411 96 S N -0.753 114.919 115.700 -0.046 0.000 2.611 96 S HA 0.898 5.368 4.470 0.000 0.000 0.268 96 S C -0.434 174.156 174.600 -0.017 0.000 1.156 96 S CA 0.184 58.360 58.200 -0.041 0.000 0.817 96 S CB 1.231 64.398 63.200 -0.055 0.000 1.122 96 S HN 2.330 nan 8.310 nan 0.000 0.466 97 T N -2.177 112.364 114.554 -0.021 0.000 2.716 97 T HA 0.977 5.327 4.350 0.000 0.000 0.286 97 T C 0.449 175.126 174.700 -0.038 0.000 1.052 97 T CA -0.178 61.916 62.100 -0.010 0.000 1.024 97 T CB 1.068 69.939 68.868 0.004 0.000 1.349 97 T HN 1.749 nan 8.240 nan 0.000 0.525 98 G N -0.452 108.317 108.800 -0.051 0.000 3.454 98 G HA2 0.399 4.359 3.960 0.000 0.000 0.162 98 G HA3 0.399 4.359 3.960 0.000 0.000 0.162 98 G C 0.142 174.964 174.900 -0.129 0.000 1.223 98 G CA -0.033 45.015 45.100 -0.087 0.000 1.394 98 G HN 0.667 nan 8.290 nan 0.000 0.709 99 L N 0.277 121.376 121.223 -0.206 0.000 2.017 99 L HA 0.304 4.645 4.340 0.000 0.000 0.208 99 L C 0.719 177.310 176.870 -0.464 0.000 1.073 99 L CA 1.245 55.866 54.840 -0.366 0.000 0.745 99 L CB -0.632 41.127 42.059 -0.500 0.000 0.894 99 L HN 0.364 nan 8.230 nan 0.000 0.432 100 Y N -0.222 120.018 120.300 -0.099 0.000 2.453 100 Y HA 0.444 4.994 4.550 0.000 0.000 0.326 100 Y C 0.559 176.450 175.900 -0.015 0.000 1.186 100 Y CA -0.974 57.107 58.100 -0.031 0.000 1.200 100 Y CB 0.770 39.228 38.460 -0.003 0.000 1.247 100 Y HN -0.011 nan 8.280 nan 0.000 0.482 101 K N 0.513 121.027 120.400 0.190 0.000 2.263 101 K HA 0.812 5.132 4.320 0.000 0.000 0.249 101 K C -1.529 175.152 176.600 0.136 0.000 1.076 101 K CA -0.929 55.428 56.287 0.117 0.000 0.884 101 K CB 3.095 35.634 32.500 0.066 0.000 1.394 101 K HN 0.834 nan 8.250 nan 0.000 0.476 102 E N -0.656 119.606 120.200 0.103 0.000 2.398 102 E HA 0.134 4.485 4.350 0.000 0.000 0.280 102 E C -1.401 175.252 176.600 0.089 0.000 1.122 102 E CA -1.010 55.456 56.400 0.110 0.000 0.873 102 E CB 0.882 30.662 29.700 0.134 0.000 1.294 102 E HN 0.720 nan 8.360 nan 0.000 0.435 103 T N -0.618 113.994 114.554 0.096 0.000 2.909 103 T HA 0.488 4.838 4.350 0.000 0.000 0.289 103 T C -0.252 174.510 174.700 0.103 0.000 1.005 103 T CA -0.692 61.459 62.100 0.086 0.000 1.084 103 T CB 0.383 69.305 68.868 0.091 0.000 0.975 103 T HN 0.503 nan 8.240 nan 0.000 0.509 104 N N 1.142 119.889 118.700 0.078 0.000 2.844 104 N HA 0.286 5.026 4.740 0.000 0.000 0.268 104 N C -1.155 174.398 175.510 0.072 0.000 1.574 104 N CA -0.564 52.534 53.050 0.080 0.000 0.838 104 N CB 1.136 39.639 38.487 0.027 0.000 1.177 104 N HN 0.610 nan 8.380 nan 0.000 0.495 105 T N 1.401 116.034 114.554 0.130 0.000 2.780 105 T HA 0.322 4.672 4.350 0.000 0.000 0.294 105 T C 0.198 175.006 174.700 0.180 0.000 0.949 105 T CA -0.227 61.945 62.100 0.120 0.000 1.074 105 T CB 0.981 69.929 68.868 0.133 0.000 0.910 105 T HN 0.117 nan 8.240 nan 0.000 0.501 106 I N 4.657 125.290 120.570 0.104 0.000 2.330 106 I HA 0.210 4.380 4.170 0.000 0.000 0.289 106 I C 0.437 176.719 176.117 0.275 0.000 1.001 106 I CA -0.670 60.741 61.300 0.184 0.000 1.193 106 I CB 1.325 39.332 38.000 0.011 0.000 1.345 106 I HN 0.526 nan 8.210 nan 0.000 0.461 107 L N 4.587 126.018 121.223 0.347 0.000 2.354 107 L HA 0.118 4.458 4.340 0.000 0.000 0.212 107 L C 0.866 178.002 176.870 0.444 0.000 1.091 107 L CA 0.710 55.760 54.840 0.350 0.000 0.828 107 L CB -0.314 41.885 42.059 0.233 0.000 0.973 107 L HN 0.793 nan 8.230 nan 0.000 0.461 108 S N -2.900 113.109 115.700 0.516 0.000 2.567 108 S HA 0.521 4.992 4.470 0.000 0.000 0.270 108 S C -2.077 172.952 174.600 0.715 0.000 1.152 108 S CA -0.813 57.699 58.200 0.520 0.000 0.835 108 S CB 1.451 64.843 63.200 0.319 0.000 1.115 108 S HN 0.085 nan 8.310 nan 0.000 0.459 109 W N 2.456 124.056 121.300 0.499 0.000 3.615 109 W HA 0.675 5.335 4.660 0.000 0.000 0.319 109 W C -1.456 175.342 176.519 0.466 0.000 1.172 109 W CA -0.094 57.586 57.345 0.557 0.000 1.240 109 W CB 1.470 31.343 29.460 0.688 0.000 1.313 109 W HN 1.339 nan 8.180 nan 0.000 0.487 110 S N 4.844 120.718 115.700 0.289 0.000 2.548 110 S HA 0.881 5.351 4.470 0.000 0.000 0.286 110 S C -1.670 172.699 174.600 -0.385 0.000 1.098 110 S CA -0.614 57.471 58.200 -0.192 0.000 0.930 110 S CB 2.576 65.756 63.200 -0.033 0.000 1.070 110 S HN 0.657 nan 8.310 nan 0.000 0.480 111 F N 0.815 120.066 119.950 -1.165 0.000 2.591 111 F HA 0.716 5.243 4.527 0.000 0.000 0.309 111 F C -1.166 174.240 175.800 -0.656 0.000 1.098 111 F CA -0.010 57.422 58.000 -0.947 0.000 0.937 111 F CB 2.292 40.439 39.000 -1.421 0.000 1.250 111 F HN 0.766 nan 8.300 nan 0.000 0.447 112 T N 3.292 117.226 114.554 -1.034 0.000 2.971 112 T HA 0.527 4.877 4.350 0.000 0.000 0.304 112 T C -1.432 172.819 174.700 -0.749 0.000 1.038 112 T CA -0.787 60.967 62.100 -0.576 0.000 1.007 112 T CB 1.542 70.269 68.868 -0.235 0.000 1.055 112 T HN 0.606 nan 8.240 nan 0.000 0.451 113 S N 2.593 118.073 115.700 -0.368 0.000 2.538 113 S HA 0.755 5.225 4.470 0.000 0.000 0.288 113 S C -1.546 173.042 174.600 -0.021 0.000 1.108 113 S CA -0.799 57.326 58.200 -0.126 0.000 0.971 113 S CB 0.801 64.072 63.200 0.118 0.000 1.041 113 S HN 0.613 nan 8.310 nan 0.000 0.483 114 K N 2.245 122.649 120.400 0.007 0.000 2.498 114 K HA 0.622 4.942 4.320 0.000 0.000 0.254 114 K C -1.967 174.634 176.600 0.003 0.000 0.933 114 K CA -0.834 55.451 56.287 -0.003 0.000 0.806 114 K CB 2.109 34.591 32.500 -0.030 0.000 1.301 114 K HN 0.419 nan 8.250 nan 0.000 0.432 115 L N 1.907 123.121 121.223 -0.015 0.000 2.446 115 L HA 0.438 4.779 4.340 0.000 0.000 0.268 115 L C -1.195 175.657 176.870 -0.030 0.000 0.975 115 L CA -0.167 54.649 54.840 -0.040 0.000 0.848 115 L CB 1.377 43.365 42.059 -0.118 0.000 1.225 115 L HN 0.680 nan 8.230 nan 0.000 0.410 116 K N 2.847 123.232 120.400 -0.024 0.000 2.281 116 K HA 0.728 5.049 4.320 0.000 0.000 0.272 116 K C 0.257 176.851 176.600 -0.010 0.000 1.048 116 K CA 0.043 56.321 56.287 -0.016 0.000 0.898 116 K CB 0.576 33.059 32.500 -0.029 0.000 1.128 116 K HN 0.834 nan 8.250 nan 0.000 0.460 117 S N 0.869 116.571 115.700 0.003 0.000 2.608 117 S HA 0.119 4.590 4.470 0.000 0.000 0.261 117 S C 0.416 175.028 174.600 0.020 0.000 1.314 117 S CA -0.573 57.634 58.200 0.012 0.000 0.992 117 S CB 0.611 63.825 63.200 0.023 0.000 0.935 117 S HN 0.577 nan 8.310 nan 0.000 0.564 118 N N 1.071 119.786 118.700 0.025 0.000 3.105 118 N HA 0.162 4.902 4.740 0.000 0.000 0.309 118 N C -0.335 175.195 175.510 0.034 0.000 1.291 118 N CA 0.089 53.154 53.050 0.026 0.000 1.153 118 N CB -0.412 38.092 38.487 0.028 0.000 1.447 118 N HN 0.556 nan 8.380 nan 0.000 0.555 119 S N -0.915 114.810 115.700 0.041 0.000 2.998 119 S HA -0.013 4.457 4.470 0.000 0.000 0.256 119 S C -0.485 174.166 174.600 0.085 0.000 0.970 119 S CA -0.321 57.911 58.200 0.054 0.000 1.238 119 S CB 0.184 63.414 63.200 0.051 0.000 1.170 119 S HN 0.596 nan 8.310 nan 0.000 0.663 120 T N 1.808 116.401 114.554 0.066 0.000 0.551 120 T HA -0.259 4.091 4.350 0.000 0.000 0.773 120 T C 0.287 175.103 174.700 0.194 0.000 0.992 120 T CA 1.667 63.803 62.100 0.060 0.000 4.071 120 T CB -0.727 68.162 68.868 0.035 0.000 2.300 120 T HN 0.677 nan 8.240 nan 0.000 0.398 121 H N 0.428 119.497 119.070 -0.002 0.000 4.668 121 H HA -0.128 4.429 4.556 0.000 0.000 0.075 121 H C 0.218 175.546 175.328 0.001 0.000 0.624 121 H CA 0.803 56.850 56.048 -0.002 0.000 0.916 121 H CB -1.745 28.017 29.762 -0.000 0.000 0.409 121 H HN 0.903 nan 8.280 nan 0.000 0.811 122 E N 4.033 124.339 120.200 0.175 0.000 2.786 122 E HA 0.023 4.373 4.350 0.000 0.000 0.229 122 E C -0.178 176.456 176.600 0.057 0.000 1.181 122 E CA 0.906 57.361 56.400 0.092 0.000 0.945 122 E CB -0.407 29.336 29.700 0.072 0.000 1.004 122 E HN 0.227 nan 8.360 nan 0.000 0.515 123 T N 3.430 118.014 114.554 0.049 0.000 2.824 123 T HA 0.323 4.673 4.350 0.000 0.000 0.280 123 T C 0.062 174.782 174.700 0.034 0.000 0.995 123 T CA -0.761 61.354 62.100 0.025 0.000 1.009 123 T CB 0.842 69.716 68.868 0.011 0.000 0.955 123 T HN 0.170 nan 8.240 nan 0.000 0.452 124 N N 1.487 120.204 118.700 0.029 0.000 2.362 124 N HA 0.760 5.500 4.740 0.000 0.000 0.298 124 N C -0.985 174.550 175.510 0.041 0.000 1.048 124 N CA -0.478 52.602 53.050 0.050 0.000 0.858 124 N CB 1.759 40.285 38.487 0.066 0.000 1.218 124 N HN 0.805 nan 8.380 nan 0.000 0.488 125 A N 1.120 123.974 122.820 0.056 0.000 2.498 125 A HA 0.790 5.111 4.320 0.000 0.000 0.298 125 A C -1.778 175.856 177.584 0.083 0.000 1.075 125 A CA -0.502 51.563 52.037 0.048 0.000 0.714 125 A CB 1.226 20.236 19.000 0.017 0.000 1.299 125 A HN 0.533 nan 8.150 nan 0.000 0.407 126 L N 1.137 122.412 121.223 0.087 0.000 2.431 126 L HA 0.833 5.173 4.340 0.000 0.000 0.266 126 L C -1.235 175.684 176.870 0.080 0.000 0.978 126 L CA -0.088 54.826 54.840 0.124 0.000 0.822 126 L CB 2.058 44.237 42.059 0.200 0.000 1.310 126 L HN 0.960 nan 8.230 nan 0.000 0.409 127 H N 4.200 123.233 119.070 -0.061 0.000 2.947 127 H HA 0.692 5.248 4.556 0.000 0.000 0.354 127 H C -1.866 173.346 175.328 -0.193 0.000 1.085 127 H CA -0.593 55.337 56.048 -0.196 0.000 1.253 127 H CB 1.266 30.926 29.762 -0.170 0.000 1.757 127 H HN 0.536 nan 8.280 nan 0.000 0.523 128 F N 3.132 122.448 119.950 -1.056 0.000 2.599 128 F HA 0.666 5.193 4.527 0.000 0.000 0.311 128 F C -1.671 173.467 175.800 -1.103 0.000 1.076 128 F CA -1.380 55.991 58.000 -1.048 0.000 0.937 128 F CB 1.836 40.173 39.000 -1.106 0.000 1.282 128 F HN 0.558 nan 8.300 nan 0.000 0.460 129 M N 3.602 122.828 119.600 -0.623 0.000 2.271 129 M HA 0.561 5.041 4.480 0.000 0.000 0.285 129 M C -2.503 173.557 176.300 -0.401 0.000 1.059 129 M CA -0.362 54.703 55.300 -0.391 0.000 0.940 129 M CB 1.744 34.236 32.600 -0.180 0.000 1.636 129 M HN 0.702 nan 8.290 nan 0.000 0.460 130 F N 3.992 123.947 119.950 0.009 0.000 2.427 130 F HA 0.444 4.971 4.527 0.000 0.000 0.348 130 F C 0.777 176.470 175.800 -0.178 0.000 1.125 130 F CA -0.515 57.376 58.000 -0.183 0.000 0.989 130 F CB 1.105 39.902 39.000 -0.339 0.000 1.165 130 F HN 0.603 nan 8.300 nan 0.000 0.442 131 N N 1.124 119.818 118.700 -0.010 0.000 2.273 131 N HA 0.075 4.815 4.740 0.000 0.000 0.192 131 N C -0.359 175.141 175.510 -0.016 0.000 1.132 131 N CA 0.347 53.414 53.050 0.028 0.000 0.887 131 N CB 0.701 39.215 38.487 0.046 0.000 1.048 131 N HN 0.534 nan 8.380 nan 0.000 0.490 132 Q N 0.101 119.828 119.800 -0.121 0.000 2.305 132 Q HA 0.344 4.685 4.340 0.000 0.000 0.271 132 Q C -1.451 174.430 176.000 -0.198 0.000 1.046 132 Q CA -0.393 55.374 55.803 -0.060 0.000 0.798 132 Q CB 1.933 30.681 28.738 0.018 0.000 1.286 132 Q HN -0.022 nan 8.270 nan 0.000 0.435 133 F N 1.253 121.272 119.950 0.115 0.000 2.402 133 F HA 0.289 4.817 4.527 0.000 0.000 0.355 133 F C 0.858 176.686 175.800 0.047 0.000 1.123 133 F CA -0.556 57.480 58.000 0.060 0.000 1.021 133 F CB 1.645 40.654 39.000 0.015 0.000 1.160 133 F HN 0.367 nan 8.300 nan 0.000 0.451 134 S N 2.219 118.035 115.700 0.192 0.000 2.617 134 S HA 0.232 4.702 4.470 0.000 0.000 0.269 134 S C 1.208 175.869 174.600 0.103 0.000 1.292 134 S CA -0.849 57.425 58.200 0.123 0.000 1.010 134 S CB 1.408 64.660 63.200 0.086 0.000 0.944 134 S HN 0.794 nan 8.310 nan 0.000 0.536 135 K N -0.075 120.367 120.400 0.070 0.000 2.281 135 K HA -0.151 4.169 4.320 0.000 0.000 0.203 135 K C -0.156 176.464 176.600 0.033 0.000 1.046 135 K CA 1.630 57.945 56.287 0.046 0.000 0.938 135 K CB -0.152 32.369 32.500 0.035 0.000 0.737 135 K HN 0.780 nan 8.250 nan 0.000 0.458 136 D N 0.485 120.907 120.400 0.036 0.000 2.443 136 D HA 0.040 4.680 4.640 0.000 0.000 0.281 136 D C -1.419 174.896 176.300 0.024 0.000 1.210 136 D CA -0.425 53.587 54.000 0.019 0.000 0.875 136 D CB 0.869 41.675 40.800 0.010 0.000 1.125 136 D HN -0.096 nan 8.370 nan 0.000 0.503 137 Q N 2.580 122.399 119.800 0.032 0.000 2.678 137 Q HA 0.174 4.514 4.340 0.000 0.000 0.222 137 Q C 0.767 176.763 176.000 -0.006 0.000 1.281 137 Q CA -0.001 55.827 55.803 0.042 0.000 0.994 137 Q CB 0.471 29.250 28.738 0.069 0.000 1.452 137 Q HN 0.297 nan 8.270 nan 0.000 0.570 138 K N 1.014 121.392 120.400 -0.038 0.000 2.442 138 K HA -0.132 4.188 4.320 0.000 0.000 0.198 138 K C 0.108 176.570 176.600 -0.229 0.000 1.044 138 K CA 1.224 57.435 56.287 -0.126 0.000 0.948 138 K CB 0.301 32.715 32.500 -0.143 0.000 0.762 138 K HN 0.577 nan 8.250 nan 0.000 0.472 139 D N 0.124 120.447 120.400 -0.127 0.000 2.342 139 D HA 0.043 4.683 4.640 0.000 0.000 0.221 139 D C 0.236 176.452 176.300 -0.139 0.000 1.101 139 D CA 0.065 53.949 54.000 -0.195 0.000 0.837 139 D CB -0.017 40.768 40.800 -0.026 0.000 0.938 139 D HN 0.043 nan 8.370 nan 0.000 0.508 140 L N 0.332 121.530 121.223 -0.041 0.000 2.381 140 L HA 0.489 4.829 4.340 0.000 0.000 0.268 140 L C -0.454 176.445 176.870 0.047 0.000 0.997 140 L CA -1.086 53.756 54.840 0.004 0.000 0.818 140 L CB 2.652 44.701 42.059 -0.017 0.000 1.310 140 L HN -0.204 nan 8.230 nan 0.000 0.416 141 I N 3.902 124.502 120.570 0.050 0.000 2.312 141 I HA 0.323 4.493 4.170 0.000 0.000 0.290 141 I C -0.499 175.623 176.117 0.008 0.000 1.008 141 I CA -0.323 61.000 61.300 0.039 0.000 1.226 141 I CB 1.248 39.245 38.000 -0.004 0.000 1.371 141 I HN 0.307 nan 8.210 nan 0.000 0.468 142 L N 7.285 128.504 121.223 -0.006 0.000 2.275 142 L HA 0.471 4.811 4.340 0.000 0.000 0.288 142 L C -0.226 176.627 176.870 -0.028 0.000 1.046 142 L CA -0.447 54.377 54.840 -0.027 0.000 0.805 142 L CB 1.069 43.104 42.059 -0.039 0.000 1.193 142 L HN 0.581 nan 8.230 nan 0.000 0.426 143 Q N 1.482 121.260 119.800 -0.036 0.000 2.399 143 Q HA 0.663 5.003 4.340 0.000 0.000 0.276 143 Q C 0.454 176.422 176.000 -0.054 0.000 1.098 143 Q CA -0.336 55.441 55.803 -0.042 0.000 0.827 143 Q CB 2.454 31.166 28.738 -0.043 0.000 1.386 143 Q HN 0.792 nan 8.270 nan 0.000 0.443 144 G N 1.617 110.384 108.800 -0.055 0.000 2.566 144 G HA2 -0.306 3.654 3.960 0.000 0.000 0.280 144 G HA3 -0.306 3.654 3.960 0.000 0.000 0.280 144 G C -0.121 174.749 174.900 -0.051 0.000 1.225 144 G CA 0.310 45.376 45.100 -0.058 0.000 0.966 144 G HN 0.775 nan 8.290 nan 0.000 0.560 145 D N 1.888 122.256 120.400 -0.053 0.000 2.328 145 D HA 0.390 5.030 4.640 0.000 0.000 0.226 145 D C 1.500 177.768 176.300 -0.052 0.000 1.066 145 D CA 0.877 54.848 54.000 -0.047 0.000 0.861 145 D CB -0.262 40.512 40.800 -0.042 0.000 0.912 145 D HN 0.871 nan 8.370 nan 0.000 0.521 146 A N 1.218 124.000 122.820 -0.063 0.000 2.531 146 A HA 0.362 4.682 4.320 0.000 0.000 0.236 146 A C 0.808 178.348 177.584 -0.072 0.000 1.062 146 A CA 0.278 52.267 52.037 -0.079 0.000 0.760 146 A CB 0.088 19.032 19.000 -0.094 0.000 0.995 146 A HN 0.193 nan 8.150 nan 0.000 0.501 147 T N -0.880 113.623 114.554 -0.085 0.000 2.894 147 T HA 0.756 5.106 4.350 0.000 0.000 0.309 147 T C -0.437 174.208 174.700 -0.092 0.000 1.208 147 T CA -0.065 61.994 62.100 -0.068 0.000 1.016 147 T CB 1.508 70.352 68.868 -0.041 0.000 1.192 147 T HN 1.433 nan 8.240 nan 0.000 0.491 148 T N -2.179 112.339 114.554 -0.061 0.000 2.907 148 T HA 0.805 5.155 4.350 0.000 0.000 0.290 148 T C 1.028 175.744 174.700 0.027 0.000 1.066 148 T CA -0.071 62.004 62.100 -0.042 0.000 1.012 148 T CB 1.280 70.137 68.868 -0.020 0.000 1.184 148 T HN 2.164 nan 8.240 nan 0.000 0.522 149 G N 0.972 109.822 108.800 0.083 0.000 2.284 149 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 149 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 149 G C 0.311 175.256 174.900 0.076 0.000 1.009 149 G CA 0.067 45.219 45.100 0.085 0.000 0.625 149 G HN 1.593 nan 8.290 nan 0.000 0.501 150 T N 0.019 114.609 114.554 0.059 0.000 2.751 150 T HA 0.447 4.797 4.350 0.000 0.000 0.290 150 T C 0.521 175.266 174.700 0.075 0.000 0.919 150 T CA 0.722 62.855 62.100 0.054 0.000 1.136 150 T CB 1.399 70.289 68.868 0.037 0.000 0.875 150 T HN 0.628 nan 8.240 nan 0.000 0.532 151 D N 2.429 122.874 120.400 0.075 0.000 3.077 151 D HA -0.205 4.436 4.640 0.000 0.000 0.217 151 D C 1.359 177.727 176.300 0.114 0.000 1.162 151 D CA 2.377 56.427 54.000 0.084 0.000 0.943 151 D CB -1.369 39.479 40.800 0.080 0.000 1.122 151 D HN 1.412 nan 8.370 nan 0.000 0.413 152 G N -1.491 107.388 108.800 0.133 0.000 2.162 152 G HA2 -0.342 3.619 3.960 0.000 0.000 0.260 152 G HA3 -0.342 3.619 3.960 0.000 0.000 0.260 152 G C 0.309 175.392 174.900 0.306 0.000 0.976 152 G CA 0.434 45.645 45.100 0.186 0.000 0.655 152 G HN 0.529 nan 8.290 nan 0.000 0.533 153 N N -0.519 118.328 118.700 0.246 0.000 2.476 153 N HA 0.641 5.381 4.740 0.000 0.000 0.276 153 N C -0.471 175.061 175.510 0.038 0.000 1.204 153 N CA -0.565 52.640 53.050 0.258 0.000 0.974 153 N CB 1.593 40.174 38.487 0.157 0.000 1.204 153 N HN 0.321 nan 8.380 nan 0.000 0.543 154 L N 0.957 122.030 121.223 -0.249 0.000 2.295 154 L HA 0.323 4.663 4.340 0.000 0.000 0.281 154 L C -0.512 176.212 176.870 -0.243 0.000 1.018 154 L CA -0.256 54.269 54.840 -0.525 0.000 0.841 154 L CB 0.492 41.837 42.059 -1.190 0.000 1.218 154 L HN 0.286 nan 8.230 nan 0.000 0.424 155 E N 5.966 126.076 120.200 -0.150 0.000 2.089 155 E HA 0.162 4.513 4.350 0.000 0.000 0.284 155 E C 0.734 177.273 176.600 -0.101 0.000 1.023 155 E CA -0.155 56.196 56.400 -0.082 0.000 0.819 155 E CB 1.622 31.299 29.700 -0.038 0.000 1.076 155 E HN 0.779 nan 8.360 nan 0.000 0.396 156 L N 1.598 122.762 121.223 -0.099 0.000 2.156 156 L HA -0.072 4.268 4.340 0.000 0.000 0.208 156 L C 1.368 178.195 176.870 -0.073 0.000 1.095 156 L CA 1.049 55.826 54.840 -0.104 0.000 0.770 156 L CB -0.185 41.805 42.059 -0.116 0.000 0.914 156 L HN 0.421 nan 8.230 nan 0.000 0.439 157 T N -3.235 111.291 114.554 -0.047 0.000 2.930 157 T HA 0.430 4.780 4.350 0.000 0.000 0.290 157 T C 0.113 174.800 174.700 -0.023 0.000 1.052 157 T CA -1.077 61.002 62.100 -0.035 0.000 1.017 157 T CB 1.842 70.696 68.868 -0.023 0.000 1.137 157 T HN -0.162 nan 8.240 nan 0.000 0.511 158 R N 0.463 120.950 120.500 -0.021 0.000 2.566 158 R HA 0.316 4.656 4.340 0.000 0.000 0.273 158 R C -0.498 175.800 176.300 -0.003 0.000 0.981 158 R CA -0.167 55.925 56.100 -0.014 0.000 1.091 158 R CB -0.046 30.244 30.300 -0.016 0.000 0.924 158 R HN 0.602 nan 8.270 nan 0.000 0.411 159 V N 2.463 122.377 119.914 0.000 0.000 2.623 159 V HA 0.278 4.398 4.120 0.000 0.000 0.304 159 V C 0.301 176.400 176.094 0.009 0.000 1.054 159 V CA -0.481 61.825 62.300 0.010 0.000 0.882 159 V CB 2.118 33.950 31.823 0.015 0.000 1.002 159 V HN 1.028 nan 8.190 nan 0.000 0.424 160 S N 4.873 120.580 115.700 0.011 0.000 2.612 160 S HA 0.131 4.602 4.470 0.000 0.000 0.253 160 S C 1.345 175.952 174.600 0.012 0.000 1.346 160 S CA 0.608 58.813 58.200 0.010 0.000 0.976 160 S CB 0.964 64.170 63.200 0.011 0.000 0.949 160 S HN 0.993 nan 8.310 nan 0.000 0.584 161 S N 1.358 117.064 115.700 0.010 0.000 2.382 161 S HA -0.126 4.344 4.470 0.000 0.000 0.228 161 S C 1.567 176.177 174.600 0.016 0.000 1.027 161 S CA 1.602 59.809 58.200 0.012 0.000 0.991 161 S CB -0.878 62.328 63.200 0.010 0.000 0.823 161 S HN 0.814 nan 8.310 nan 0.000 0.469 162 N N 0.344 119.054 118.700 0.016 0.000 2.422 162 N HA 0.194 4.934 4.740 0.000 0.000 0.181 162 N C 1.126 176.650 175.510 0.024 0.000 1.080 162 N CA 0.462 53.524 53.050 0.019 0.000 0.893 162 N CB 0.336 38.834 38.487 0.018 0.000 0.973 162 N HN 0.515 nan 8.380 nan 0.000 0.456 163 G N 0.622 109.436 108.800 0.024 0.000 2.192 163 G HA2 -0.220 3.741 3.960 0.000 0.000 0.193 163 G HA3 -0.220 3.741 3.960 0.000 0.000 0.193 163 G C -0.137 174.783 174.900 0.032 0.000 0.999 163 G CA -0.496 44.622 45.100 0.030 0.000 0.659 163 G HN 0.246 nan 8.290 nan 0.000 0.503 164 S N 3.324 119.041 115.700 0.028 0.000 2.528 164 S HA 0.519 4.989 4.470 0.000 0.000 0.277 164 S C -1.603 173.014 174.600 0.029 0.000 1.297 164 S CA -0.504 57.714 58.200 0.030 0.000 1.052 164 S CB 1.668 64.883 63.200 0.025 0.000 0.917 164 S HN 0.429 nan 8.310 nan 0.000 0.492 165 P HA 0.176 nan 4.420 nan 0.000 0.274 165 P C -0.995 176.319 177.300 0.024 0.000 1.231 165 P CA -0.460 62.660 63.100 0.033 0.000 0.790 165 P CB 0.663 32.393 31.700 0.049 0.000 0.951 166 Q N 0.002 119.810 119.800 0.013 0.000 2.348 166 Q HA 0.576 4.916 4.340 0.000 0.000 0.271 166 Q C 0.481 176.478 176.000 -0.005 0.000 1.067 166 Q CA -0.915 54.889 55.803 0.002 0.000 0.839 166 Q CB 1.943 30.677 28.738 -0.006 0.000 1.354 166 Q HN 0.527 nan 8.270 nan 0.000 0.447 167 G N -0.201 108.588 108.800 -0.018 0.000 2.537 167 G HA2 0.284 4.245 3.960 0.000 0.000 0.273 167 G HA3 0.284 4.245 3.960 0.000 0.000 0.273 167 G C -0.409 174.467 174.900 -0.040 0.000 1.189 167 G CA -0.358 44.722 45.100 -0.034 0.000 0.881 167 G HN 0.623 nan 8.290 nan 0.000 0.535 168 S N -1.359 114.311 115.700 -0.050 0.000 3.484 168 S HA -0.141 4.329 4.470 0.000 0.000 0.384 168 S C 0.250 174.825 174.600 -0.043 0.000 0.932 168 S CA 0.980 59.150 58.200 -0.050 0.000 1.293 168 S CB -1.347 61.821 63.200 -0.053 0.000 0.919 168 S HN 1.129 nan 8.310 nan 0.000 0.540 169 S N 0.243 115.919 115.700 -0.040 0.000 2.570 169 S HA 0.884 5.354 4.470 0.000 0.000 0.286 169 S C -0.498 174.072 174.600 -0.049 0.000 1.099 169 S CA -0.034 58.142 58.200 -0.040 0.000 0.913 169 S CB 1.786 64.967 63.200 -0.031 0.000 1.085 169 S HN 1.244 nan 8.310 nan 0.000 0.480 170 V N 0.063 119.942 119.914 -0.057 0.000 3.087 170 V HA 1.055 5.176 4.120 0.000 0.000 0.306 170 V C -0.126 175.922 176.094 -0.077 0.000 1.187 170 V CA -0.271 61.984 62.300 -0.074 0.000 0.999 170 V CB 1.118 32.889 31.823 -0.087 0.000 1.049 170 V HN 1.314 nan 8.190 nan 0.000 0.431 171 G N 2.031 110.776 108.800 -0.091 0.000 2.616 171 G HA2 0.754 4.715 3.960 0.000 0.000 0.294 171 G HA3 0.754 4.715 3.960 0.000 0.000 0.294 171 G C -1.608 173.234 174.900 -0.098 0.000 1.489 171 G CA -0.989 44.058 45.100 -0.087 0.000 0.836 171 G HN 0.935 nan 8.290 nan 0.000 0.527 172 R N -0.708 119.744 120.500 -0.079 0.000 2.817 172 R HA 0.883 5.223 4.340 0.000 0.000 0.268 172 R C -0.912 175.366 176.300 -0.036 0.000 1.027 172 R CA -0.785 55.289 56.100 -0.044 0.000 0.928 172 R CB 2.458 32.762 30.300 0.007 0.000 1.228 172 R HN 1.071 nan 8.270 nan 0.000 0.469 173 A N 1.478 124.284 122.820 -0.023 0.000 2.402 173 A HA 0.640 4.960 4.320 0.000 0.000 0.291 173 A C -1.627 175.983 177.584 0.044 0.000 1.051 173 A CA -0.561 51.462 52.037 -0.022 0.000 0.716 173 A CB 0.771 19.710 19.000 -0.101 0.000 1.223 173 A HN 0.364 nan 8.150 nan 0.000 0.425 174 L N 2.000 123.273 121.223 0.083 0.000 2.346 174 L HA 0.603 4.943 4.340 0.000 0.000 0.274 174 L C -0.167 176.795 176.870 0.153 0.000 1.007 174 L CA -0.433 54.463 54.840 0.094 0.000 0.818 174 L CB 1.362 43.429 42.059 0.015 0.000 1.284 174 L HN 0.690 nan 8.230 nan 0.000 0.424 175 F N 1.020 120.996 119.950 0.045 0.000 2.529 175 F HA 0.052 4.579 4.527 0.000 0.000 0.365 175 F C 1.134 176.917 175.800 -0.028 0.000 1.102 175 F CA 0.080 58.014 58.000 -0.110 0.000 1.271 175 F CB 0.467 39.226 39.000 -0.402 0.000 1.120 175 F HN 0.500 nan 8.300 nan 0.000 0.579 176 Y N 4.397 124.123 120.300 -0.957 0.000 2.114 176 Y HA -0.056 4.494 4.550 0.000 0.000 0.282 176 Y C 1.314 176.960 175.900 -0.422 0.000 1.165 176 Y CA 1.578 59.306 58.100 -0.621 0.000 1.148 176 Y CB -0.506 37.593 38.460 -0.603 0.000 0.972 176 Y HN 0.604 nan 8.280 nan 0.000 0.504 177 A N 0.932 123.543 122.820 -0.349 0.000 2.401 177 A HA 0.345 4.665 4.320 0.000 0.000 0.259 177 A C -2.390 175.293 177.584 0.164 0.000 1.103 177 A CA -1.338 50.724 52.037 0.043 0.000 0.789 177 A CB -0.352 18.816 19.000 0.281 0.000 1.035 177 A HN 0.192 nan 8.150 nan 0.000 0.491 178 P HA 0.289 nan 4.420 nan 0.000 0.269 178 P C -0.873 176.672 177.300 0.410 0.000 1.215 178 P CA -0.052 63.184 63.100 0.226 0.000 0.780 178 P CB 0.739 32.535 31.700 0.160 0.000 0.898 179 V N 2.089 122.215 119.914 0.353 0.000 2.540 179 V HA 0.191 4.311 4.120 0.000 0.000 0.302 179 V C -0.075 176.023 176.094 0.008 0.000 1.035 179 V CA -0.503 61.942 62.300 0.242 0.000 0.873 179 V CB 1.230 33.138 31.823 0.142 0.000 0.992 179 V HN 0.567 nan 8.190 nan 0.000 0.428 180 H N 3.805 122.610 119.070 -0.443 0.000 3.004 180 H HA 0.227 4.784 4.556 0.000 0.000 0.267 180 H C 0.732 175.826 175.328 -0.390 0.000 1.165 180 H CA -0.459 54.995 56.048 -0.989 0.000 1.450 180 H CB 1.007 30.107 29.762 -1.102 0.000 1.488 180 H HN 0.657 nan 8.280 nan 0.000 0.478 181 I N 6.553 127.044 120.570 -0.132 0.000 3.030 181 I HA 0.016 4.186 4.170 0.000 0.000 0.270 181 I C -0.328 175.908 176.117 0.198 0.000 1.211 181 I CA 0.339 61.692 61.300 0.088 0.000 1.479 181 I CB 0.155 38.264 38.000 0.181 0.000 1.105 181 I HN 0.548 nan 8.210 nan 0.000 0.447 182 W N 0.048 121.277 121.300 -0.119 0.000 3.248 182 W HA 0.552 5.213 4.660 0.000 0.000 0.311 182 W C -1.259 175.129 176.519 -0.219 0.000 1.258 182 W CA -0.878 56.399 57.345 -0.114 0.000 1.191 182 W CB 0.339 29.803 29.460 0.007 0.000 1.389 182 W HN -0.129 nan 8.180 nan 0.000 0.561 183 E N 0.661 120.865 120.200 0.006 0.000 2.317 183 E HA 0.385 4.735 4.350 0.000 0.000 0.270 183 E C 0.255 176.981 176.600 0.210 0.000 0.885 183 E CA -0.501 55.832 56.400 -0.111 0.000 0.760 183 E CB 2.753 32.304 29.700 -0.247 0.000 1.227 183 E HN 0.345 nan 8.360 nan 0.000 0.434 184 S N 0.926 116.746 115.700 0.199 0.000 2.359 184 S HA -0.160 4.310 4.470 0.000 0.000 0.224 184 S C 1.115 175.808 174.600 0.155 0.000 1.035 184 S CA 1.537 59.891 58.200 0.257 0.000 1.018 184 S CB -0.174 63.144 63.200 0.196 0.000 0.876 184 S HN 0.588 nan 8.310 nan 0.000 0.448 185 S N 0.925 116.684 115.700 0.098 0.000 3.334 185 S HA 0.721 5.191 4.470 0.000 0.000 0.188 185 S C -0.387 174.241 174.600 0.046 0.000 1.404 185 S CA -0.671 57.569 58.200 0.067 0.000 1.040 185 S CB 0.443 63.676 63.200 0.056 0.000 1.352 185 S HN 0.401 nan 8.310 nan 0.000 0.501 186 A N 1.959 124.811 122.820 0.054 0.000 2.311 186 A HA 0.671 4.991 4.320 0.000 0.000 0.306 186 A C 0.826 178.425 177.584 0.025 0.000 1.189 186 A CA -0.775 51.280 52.037 0.030 0.000 0.791 186 A CB 0.957 19.974 19.000 0.029 0.000 1.172 186 A HN 0.434 nan 8.150 nan 0.000 0.481 187 V N 2.426 122.345 119.914 0.008 0.000 2.295 187 V HA -0.104 4.016 4.120 0.000 0.000 0.246 187 V C 0.731 176.816 176.094 -0.014 0.000 1.049 187 V CA 1.921 64.218 62.300 -0.005 0.000 1.024 187 V CB -0.515 31.299 31.823 -0.016 0.000 0.648 187 V HN 0.654 nan 8.190 nan 0.000 0.447 188 V N -1.296 118.608 119.914 -0.017 0.000 2.808 188 V HA 0.860 4.980 4.120 0.000 0.000 0.308 188 V C -0.622 175.466 176.094 -0.010 0.000 1.099 188 V CA -0.300 61.984 62.300 -0.028 0.000 0.920 188 V CB 1.536 33.330 31.823 -0.049 0.000 1.014 188 V HN 0.263 nan 8.190 nan 0.000 0.425 189 A N 2.974 125.798 122.820 0.007 0.000 2.398 189 A HA 1.003 5.323 4.320 0.000 0.000 0.301 189 A C -0.372 177.251 177.584 0.063 0.000 1.041 189 A CA -0.094 51.978 52.037 0.058 0.000 0.711 189 A CB 1.930 21.010 19.000 0.133 0.000 1.240 189 A HN 1.527 nan 8.150 nan 0.000 0.420 190 S N 0.666 116.408 115.700 0.070 0.000 2.596 190 S HA 0.921 5.391 4.470 0.000 0.000 0.270 190 S C -0.859 173.805 174.600 0.107 0.000 1.155 190 S CA -0.628 57.589 58.200 0.027 0.000 0.827 190 S CB 1.475 64.615 63.200 -0.100 0.000 1.130 190 S HN 1.944 nan 8.310 nan 0.000 0.467 191 F N -0.988 118.965 119.950 0.006 0.000 2.654 191 F HA 0.888 5.415 4.527 0.000 0.000 0.308 191 F C -1.343 174.341 175.800 -0.193 0.000 1.108 191 F CA -0.847 57.051 58.000 -0.171 0.000 0.957 191 F CB 1.239 40.185 39.000 -0.090 0.000 1.309 191 F HN 0.942 nan 8.300 nan 0.000 0.446 192 E N 2.217 122.366 120.200 -0.085 0.000 2.308 192 E HA 0.821 5.171 4.350 0.000 0.000 0.275 192 E C -2.016 174.481 176.600 -0.171 0.000 0.890 192 E CA -1.283 55.025 56.400 -0.154 0.000 0.754 192 E CB 2.174 31.739 29.700 -0.225 0.000 1.207 192 E HN 1.137 nan 8.360 nan 0.000 0.426 193 A N 2.413 125.157 122.820 -0.126 0.000 2.374 193 A HA 0.832 5.153 4.320 0.000 0.000 0.317 193 A C -0.766 176.792 177.584 -0.044 0.000 1.094 193 A CA -0.605 51.407 52.037 -0.040 0.000 0.765 193 A CB 2.117 20.944 19.000 -0.288 0.000 1.268 193 A HN 0.579 nan 8.150 nan 0.000 0.438 194 T N 1.377 116.066 114.554 0.224 0.000 2.956 194 T HA 0.714 5.065 4.350 0.000 0.000 0.312 194 T C -1.154 173.860 174.700 0.523 0.000 1.151 194 T CA -0.220 62.030 62.100 0.250 0.000 1.024 194 T CB 1.031 70.050 68.868 0.252 0.000 1.140 194 T HN 1.232 nan 8.240 nan 0.000 0.473 195 F N -0.998 119.118 119.950 0.276 0.000 2.688 195 F HA 0.727 5.254 4.527 0.000 0.000 0.308 195 F C -0.547 175.393 175.800 0.233 0.000 1.117 195 F CA -1.145 57.044 58.000 0.316 0.000 0.976 195 F CB 0.878 40.038 39.000 0.267 0.000 1.291 195 F HN 0.561 nan 8.300 nan 0.000 0.439 196 T N 0.836 115.606 114.554 0.360 0.000 2.824 196 T HA 0.815 5.165 4.350 0.000 0.000 0.280 196 T C -0.895 173.971 174.700 0.276 0.000 0.995 196 T CA -0.516 61.635 62.100 0.085 0.000 1.009 196 T CB 1.464 70.357 68.868 0.041 0.000 0.955 196 T HN 0.874 nan 8.240 nan 0.000 0.452 197 F N 1.155 121.258 119.950 0.254 0.000 2.631 197 F HA 0.889 5.416 4.527 0.000 0.000 0.328 197 F C -1.465 174.477 175.800 0.237 0.000 1.067 197 F CA -2.130 56.034 58.000 0.273 0.000 0.969 197 F CB 1.371 40.570 39.000 0.332 0.000 1.332 197 F HN 0.574 nan 8.300 nan 0.000 0.490 198 L N 2.958 124.466 121.223 0.475 0.000 2.518 198 L HA 0.548 4.888 4.340 0.000 0.000 0.262 198 L C -1.664 175.418 176.870 0.353 0.000 0.982 198 L CA -0.775 54.280 54.840 0.358 0.000 0.873 198 L CB 1.049 43.237 42.059 0.216 0.000 1.198 198 L HN 0.682 nan 8.230 nan 0.000 0.427 199 I N 5.209 126.029 120.570 0.417 0.000 2.306 199 I HA 0.386 4.556 4.170 0.000 0.000 0.288 199 I C 0.025 176.263 176.117 0.203 0.000 1.036 199 I CA -0.451 61.028 61.300 0.299 0.000 1.221 199 I CB 0.862 39.064 38.000 0.337 0.000 1.385 199 I HN 0.453 nan 8.210 nan 0.000 0.472 200 K N 4.667 125.157 120.400 0.150 0.000 2.259 200 K HA 0.574 4.895 4.320 0.000 0.000 0.252 200 K C -1.208 175.449 176.600 0.096 0.000 0.936 200 K CA -0.323 56.027 56.287 0.105 0.000 0.810 200 K CB 2.213 34.766 32.500 0.089 0.000 1.143 200 K HN 0.497 nan 8.250 nan 0.000 0.427 201 S N 4.321 120.069 115.700 0.080 0.000 2.571 201 S HA 0.497 4.967 4.470 0.000 0.000 0.284 201 S C -1.933 172.707 174.600 0.068 0.000 1.128 201 S CA -1.325 56.926 58.200 0.086 0.000 0.970 201 S CB 1.366 64.632 63.200 0.109 0.000 1.039 201 S HN 0.532 nan 8.310 nan 0.000 0.485 202 P HA 0.075 nan 4.420 nan 0.000 0.215 202 P C 0.049 177.390 177.300 0.069 0.000 1.157 202 P CA 0.751 63.887 63.100 0.059 0.000 0.869 202 P CB -0.444 31.289 31.700 0.055 0.000 0.781 203 D N 0.116 120.577 120.400 0.102 0.000 2.314 203 D HA 0.023 4.664 4.640 0.000 0.000 0.252 203 D C 1.469 177.842 176.300 0.121 0.000 1.295 203 D CA -0.349 53.730 54.000 0.132 0.000 0.995 203 D CB -0.464 40.459 40.800 0.206 0.000 1.125 203 D HN -0.108 nan 8.370 nan 0.000 0.537 204 S N -1.261 114.525 115.700 0.143 0.000 2.492 204 S HA -0.220 4.250 4.470 0.000 0.000 0.234 204 S C 0.815 175.414 174.600 -0.001 0.000 1.050 204 S CA 1.343 59.583 58.200 0.067 0.000 1.203 204 S CB -0.715 62.545 63.200 0.100 0.000 1.161 204 S HN 0.577 nan 8.310 nan 0.000 0.417 205 H N 2.904 121.898 119.070 -0.126 0.000 2.457 205 H HA 0.435 4.991 4.556 0.000 0.000 0.335 205 H C -2.705 172.616 175.328 -0.012 0.000 1.115 205 H CA -2.406 53.554 56.048 -0.148 0.000 1.219 205 H CB 1.220 30.808 29.762 -0.289 0.000 1.471 205 H HN 0.155 nan 8.280 nan 0.000 0.491 206 P HA 0.408 nan 4.420 nan 0.000 0.276 206 P C -1.378 176.111 177.300 0.315 0.000 1.244 206 P CA -0.476 62.820 63.100 0.326 0.000 0.801 206 P CB 1.530 33.374 31.700 0.241 0.000 1.006 207 A N 1.016 123.966 122.820 0.216 0.000 2.583 207 A HA 0.439 4.759 4.320 0.000 0.000 0.298 207 A C -0.765 176.879 177.584 0.099 0.000 1.055 207 A CA -0.368 51.758 52.037 0.148 0.000 0.714 207 A CB 0.493 19.544 19.000 0.085 0.000 1.277 207 A HN 0.400 nan 8.150 nan 0.000 0.406 208 D N -0.189 120.252 120.400 0.068 0.000 2.502 208 D HA 0.462 5.102 4.640 0.000 0.000 0.232 208 D C 0.610 176.955 176.300 0.075 0.000 1.137 208 D CA 1.363 55.402 54.000 0.065 0.000 0.827 208 D CB 1.223 42.034 40.800 0.018 0.000 1.141 208 D HN 1.493 nan 8.370 nan 0.000 0.517 209 G N -0.012 108.828 108.800 0.065 0.000 2.361 209 G HA2 0.147 4.107 3.960 0.000 0.000 0.331 209 G HA3 0.147 4.107 3.960 0.000 0.000 0.331 209 G C -1.622 173.276 174.900 -0.004 0.000 1.324 209 G CA -0.963 44.167 45.100 0.050 0.000 0.984 209 G HN 0.023 nan 8.290 nan 0.000 0.586 210 I N 0.087 120.630 120.570 -0.046 0.000 2.934 210 I HA 0.804 4.974 4.170 0.000 0.000 0.306 210 I C 0.268 176.345 176.117 -0.066 0.000 1.110 210 I CA -0.951 60.301 61.300 -0.081 0.000 1.019 210 I CB 2.264 40.195 38.000 -0.115 0.000 1.227 210 I HN 1.297 nan 8.210 nan 0.000 0.434 211 A N 3.332 126.118 122.820 -0.056 0.000 2.547 211 A HA 0.667 4.987 4.320 0.000 0.000 0.297 211 A C -1.693 175.941 177.584 0.083 0.000 1.056 211 A CA -0.386 51.672 52.037 0.035 0.000 0.688 211 A CB 1.424 20.439 19.000 0.025 0.000 1.282 211 A HN 0.539 nan 8.150 nan 0.000 0.400 212 F N 3.160 123.139 119.950 0.048 0.000 2.408 212 F HA 0.786 5.313 4.527 0.000 0.000 0.344 212 F C -0.779 175.117 175.800 0.160 0.000 1.112 212 F CA -1.274 56.739 58.000 0.021 0.000 1.096 212 F CB 0.761 39.865 39.000 0.174 0.000 1.129 212 F HN 0.613 nan 8.300 nan 0.000 0.486 213 F N 5.106 124.518 119.950 -0.897 0.000 2.626 213 F HA 0.810 5.337 4.527 0.000 0.000 0.311 213 F C -2.011 173.371 175.800 -0.697 0.000 1.088 213 F CA -1.817 55.803 58.000 -0.634 0.000 0.949 213 F CB 1.064 39.851 39.000 -0.356 0.000 1.322 213 F HN 0.279 nan 8.300 nan 0.000 0.461 214 I N 2.371 122.738 120.570 -0.338 0.000 2.498 214 I HA 0.683 4.853 4.170 0.000 0.000 0.290 214 I C -0.634 175.482 176.117 -0.002 0.000 1.032 214 I CA -0.507 60.623 61.300 -0.284 0.000 1.073 214 I CB 2.235 40.114 38.000 -0.201 0.000 1.251 214 I HN 0.931 nan 8.210 nan 0.000 0.426 215 S N 3.580 119.290 115.700 0.016 0.000 2.705 215 S HA 0.496 4.967 4.470 0.000 0.000 0.280 215 S C -1.090 173.547 174.600 0.062 0.000 1.174 215 S CA -1.157 57.096 58.200 0.088 0.000 0.823 215 S CB 1.360 64.665 63.200 0.175 0.000 1.162 215 S HN 0.642 nan 8.310 nan 0.000 0.487 216 N N 0.423 119.161 118.700 0.063 0.000 2.479 216 N HA 0.143 4.883 4.740 0.000 0.000 0.257 216 N C 1.227 176.759 175.510 0.037 0.000 1.232 216 N CA -0.428 52.657 53.050 0.059 0.000 0.920 216 N CB 0.306 38.822 38.487 0.049 0.000 1.105 216 N HN 0.711 nan 8.380 nan 0.000 0.444 217 I N 0.090 120.679 120.570 0.031 0.000 2.145 217 I HA -0.331 3.839 4.170 0.000 0.000 0.244 217 I C 1.400 177.498 176.117 -0.032 0.000 1.075 217 I CA 1.834 63.131 61.300 -0.005 0.000 1.332 217 I CB -0.470 37.516 38.000 -0.024 0.000 1.033 217 I HN 0.635 nan 8.210 nan 0.000 0.410 218 D N 0.715 121.098 120.400 -0.030 0.000 2.413 218 D HA -0.008 4.632 4.640 0.000 0.000 0.237 218 D C 0.674 176.956 176.300 -0.029 0.000 1.171 218 D CA -0.025 53.951 54.000 -0.040 0.000 0.839 218 D CB -0.144 40.631 40.800 -0.042 0.000 0.950 218 D HN 0.122 nan 8.370 nan 0.000 0.499 219 S N 0.310 116.002 115.700 -0.013 0.000 2.568 219 S HA 0.336 4.806 4.470 0.000 0.000 0.282 219 S C 0.092 174.671 174.600 -0.035 0.000 1.338 219 S CA -0.261 57.929 58.200 -0.018 0.000 1.045 219 S CB 0.442 63.650 63.200 0.014 0.000 0.873 219 S HN 0.458 nan 8.310 nan 0.000 0.516 220 S N 3.537 119.197 115.700 -0.066 0.000 2.607 220 S HA 0.533 5.003 4.470 0.000 0.000 0.273 220 S C -0.583 173.946 174.600 -0.119 0.000 1.148 220 S CA -1.055 57.098 58.200 -0.078 0.000 0.833 220 S CB 0.429 63.592 63.200 -0.061 0.000 1.130 220 S HN 0.714 nan 8.310 nan 0.000 0.470 221 I N 2.204 122.700 120.570 -0.123 0.000 2.662 221 I HA 0.162 4.332 4.170 0.000 0.000 0.285 221 I C -2.142 173.904 176.117 -0.118 0.000 1.161 221 I CA -1.156 60.055 61.300 -0.148 0.000 1.415 221 I CB -0.182 37.742 38.000 -0.127 0.000 1.385 221 I HN 0.445 nan 8.210 nan 0.000 0.552 222 P HA 0.110 nan 4.420 nan 0.000 0.275 222 P C -0.620 176.638 177.300 -0.070 0.000 1.228 222 P CA -0.288 62.759 63.100 -0.088 0.000 0.786 222 P CB 0.608 32.255 31.700 -0.088 0.000 0.927 223 S N 1.374 117.044 115.700 -0.051 0.000 2.533 223 S HA 0.365 4.835 4.470 0.000 0.000 0.282 223 S C 1.425 176.002 174.600 -0.039 0.000 1.304 223 S CA 0.907 59.081 58.200 -0.044 0.000 1.063 223 S CB -0.369 62.810 63.200 -0.035 0.000 0.881 223 S HN 0.897 nan 8.310 nan 0.000 0.493 224 G N 2.396 111.171 108.800 -0.041 0.000 2.162 224 G HA2 -0.313 3.648 3.960 0.000 0.000 0.260 224 G HA3 -0.313 3.648 3.960 0.000 0.000 0.260 224 G C 0.588 175.465 174.900 -0.037 0.000 0.976 224 G CA 0.359 45.437 45.100 -0.036 0.000 0.655 224 G HN 1.101 nan 8.290 nan 0.000 0.533 225 S N 0.357 116.027 115.700 -0.049 0.000 2.942 225 S HA 0.399 4.869 4.470 0.000 0.000 0.244 225 S C 1.127 175.691 174.600 -0.059 0.000 1.011 225 S CA 0.895 59.063 58.200 -0.053 0.000 1.102 225 S CB -0.392 62.753 63.200 -0.092 0.000 0.812 225 S HN 1.453 nan 8.310 nan 0.000 0.486 226 T N -2.293 112.230 114.554 -0.052 0.000 2.814 226 T HA 0.682 5.032 4.350 0.000 0.000 0.284 226 T C 1.273 175.947 174.700 -0.044 0.000 0.998 226 T CA -0.051 62.017 62.100 -0.053 0.000 0.935 226 T CB 0.287 69.123 68.868 -0.053 0.000 1.167 226 T HN 1.125 nan 8.240 nan 0.000 0.545 227 G N 1.762 110.534 108.800 -0.047 0.000 2.596 227 G HA2 -0.414 3.546 3.960 0.000 0.000 0.295 227 G HA3 -0.414 3.546 3.960 0.000 0.000 0.295 227 G C 0.862 175.746 174.900 -0.028 0.000 1.240 227 G CA 1.151 46.220 45.100 -0.051 0.000 0.985 227 G HN 1.312 nan 8.290 nan 0.000 0.555 228 R N 0.625 121.112 120.500 -0.022 0.000 2.316 228 R HA 0.082 4.422 4.340 0.000 0.000 0.232 228 R C 2.178 178.506 176.300 0.048 0.000 1.137 228 R CA 2.064 58.175 56.100 0.018 0.000 1.012 228 R CB -0.450 29.862 30.300 0.020 0.000 0.859 228 R HN 0.501 nan 8.270 nan 0.000 0.474 229 L N 1.077 122.324 121.223 0.039 0.000 2.592 229 L HA 0.200 4.541 4.340 0.000 0.000 0.227 229 L C 0.609 177.511 176.870 0.053 0.000 1.127 229 L CA -0.112 54.783 54.840 0.090 0.000 0.884 229 L CB -0.173 41.926 42.059 0.067 0.000 1.065 229 L HN 0.198 nan 8.230 nan 0.000 0.457 230 L N 0.640 121.864 121.223 0.001 0.000 4.111 230 L HA -0.321 4.019 4.340 0.000 0.000 0.428 230 L C 1.224 177.998 176.870 -0.161 0.000 1.149 230 L CA 0.530 55.335 54.840 -0.058 0.000 0.981 230 L CB -2.402 39.642 42.059 -0.025 0.000 1.914 230 L HN 0.585 nan 8.230 nan 0.000 1.016 231 G N -1.006 107.695 108.800 -0.164 0.000 2.179 231 G HA2 -0.319 3.641 3.960 0.000 0.000 0.257 231 G HA3 -0.319 3.641 3.960 0.000 0.000 0.257 231 G C 0.591 175.251 174.900 -0.400 0.000 1.010 231 G CA 0.559 45.517 45.100 -0.237 0.000 0.736 231 G HN 0.463 nan 8.290 nan 0.000 0.513 232 L N -2.485 118.450 121.223 -0.480 0.000 2.766 232 L HA 0.476 4.817 4.340 0.000 0.000 0.241 232 L C 0.323 176.587 176.870 -1.011 0.000 1.080 232 L CA 0.055 54.364 54.840 -0.885 0.000 0.909 232 L CB 0.356 41.679 42.059 -1.227 0.000 1.277 232 L HN 0.124 nan 8.230 nan 0.000 0.510 233 F N 0.062 119.936 119.950 -0.127 0.000 2.540 233 F HA 0.409 4.937 4.527 0.000 0.000 0.317 233 F C -1.649 174.108 175.800 -0.073 0.000 1.104 233 F CA -2.142 55.805 58.000 -0.088 0.000 0.913 233 F CB 0.840 39.800 39.000 -0.068 0.000 1.170 233 F HN -0.305 nan 8.300 nan 0.000 0.450 234 P HA -0.059 nan 4.420 nan 0.000 0.219 234 P C -0.460 176.869 177.300 0.049 0.000 1.150 234 P CA 1.327 64.454 63.100 0.044 0.000 0.814 234 P CB 0.286 32.002 31.700 0.027 0.000 0.787 235 D N -1.521 118.921 120.400 0.070 0.000 2.781 235 D HA 0.488 5.129 4.640 0.000 0.000 0.295 235 D C -0.574 175.734 176.300 0.013 0.000 1.143 235 D CA -1.067 52.951 54.000 0.031 0.000 1.076 235 D CB 0.073 40.880 40.800 0.011 0.000 1.444 235 D HN -0.105 nan 8.370 nan 0.000 0.567 236 A N -0.287 122.518 122.820 -0.024 0.000 2.827 236 A HA 0.302 4.622 4.320 0.000 0.000 0.300 236 A C -0.213 177.316 177.584 -0.092 0.000 1.237 236 A CA -0.592 51.404 52.037 -0.068 0.000 0.964 236 A CB -1.349 17.624 19.000 -0.045 0.000 1.143 236 A HN 0.455 nan 8.150 nan 0.000 0.554 237 N N 0.000 118.647 118.700 -0.088 0.000 1.763 237 N HA 0.000 4.740 4.740 0.000 0.000 0.220 237 N CA 0.000 53.001 53.050 -0.082 0.000 0.885 237 N CB 0.000 38.458 38.487 -0.048 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667