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 1gic_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.016 19.000 0.027 0.000 0.831 2 D N 0.641 121.036 120.400 -0.008 0.000 2.388 2 D HA 0.642 5.282 4.640 0.000 0.000 0.254 2 D C -0.299 176.011 176.300 0.017 0.000 1.111 2 D CA 0.297 54.289 54.000 -0.013 0.000 0.993 2 D CB 1.400 42.161 40.800 -0.065 0.000 1.118 2 D HN 0.396 nan 8.370 nan 0.000 0.502 3 T N 1.299 115.873 114.554 0.034 0.000 2.770 3 T HA 0.462 4.812 4.350 0.000 0.000 0.283 3 T C -0.121 174.614 174.700 0.058 0.000 0.988 3 T CA -0.568 61.572 62.100 0.066 0.000 0.957 3 T CB 0.571 69.490 68.868 0.085 0.000 0.930 3 T HN 0.108 nan 8.240 nan 0.000 0.443 4 I N 3.547 124.159 120.570 0.070 0.000 2.498 4 I HA 0.494 4.664 4.170 0.000 0.000 0.290 4 I C -0.480 175.716 176.117 0.132 0.000 1.032 4 I CA -0.960 60.368 61.300 0.046 0.000 1.073 4 I CB 2.017 39.912 38.000 -0.175 0.000 1.251 4 I HN 0.310 nan 8.210 nan 0.000 0.426 5 V N 5.073 125.065 119.914 0.131 0.000 2.444 5 V HA 0.845 4.965 4.120 0.000 0.000 0.294 5 V C -0.020 176.176 176.094 0.171 0.000 1.022 5 V CA -0.374 62.023 62.300 0.162 0.000 0.850 5 V CB 1.764 33.678 31.823 0.152 0.000 0.992 5 V HN 0.927 nan 8.190 nan 0.000 0.426 6 A N 4.444 127.388 122.820 0.208 0.000 2.515 6 A HA 0.913 5.233 4.320 0.000 0.000 0.296 6 A C -1.409 176.325 177.584 0.251 0.000 1.094 6 A CA -0.593 51.574 52.037 0.216 0.000 0.718 6 A CB 2.292 21.400 19.000 0.180 0.000 1.307 6 A HN 0.593 nan 8.150 nan 0.000 0.408 7 V N 2.456 122.548 119.914 0.296 0.000 2.326 7 V HA 0.338 4.458 4.120 0.000 0.000 0.281 7 V C -0.126 176.075 176.094 0.179 0.000 1.015 7 V CA -0.356 62.097 62.300 0.256 0.000 0.823 7 V CB 1.025 33.044 31.823 0.327 0.000 1.009 7 V HN 0.992 nan 8.190 nan 0.000 0.436 8 E N 5.371 125.638 120.200 0.111 0.000 2.266 8 E HA 0.639 4.989 4.350 0.000 0.000 0.277 8 E C -1.306 175.255 176.600 -0.065 0.000 1.018 8 E CA -0.901 55.528 56.400 0.048 0.000 0.840 8 E CB 1.800 31.546 29.700 0.077 0.000 1.082 8 E HN 0.370 nan 8.360 nan 0.000 0.395 9 L N 3.079 124.218 121.223 -0.140 0.000 2.356 9 L HA 0.238 4.578 4.340 0.000 0.000 0.264 9 L C -0.791 176.049 176.870 -0.050 0.000 1.029 9 L CA -0.347 54.291 54.840 -0.338 0.000 0.897 9 L CB 1.003 42.710 42.059 -0.586 0.000 1.256 9 L HN 0.601 nan 8.230 nan 0.000 0.444 10 D N 0.737 121.102 120.400 -0.058 0.000 2.347 10 D HA 0.167 4.807 4.640 0.000 0.000 0.235 10 D C 1.161 177.510 176.300 0.082 0.000 1.149 10 D CA -0.030 53.933 54.000 -0.062 0.000 0.850 10 D CB 1.465 42.054 40.800 -0.350 0.000 1.061 10 D HN 0.556 nan 8.370 nan 0.000 0.487 11 T N 1.045 115.719 114.554 0.200 0.000 3.081 11 T HA 0.044 4.394 4.350 0.000 0.000 0.250 11 T C 0.505 175.324 174.700 0.198 0.000 1.100 11 T CA 0.072 62.287 62.100 0.191 0.000 1.038 11 T CB -0.167 68.814 68.868 0.187 0.000 0.962 11 T HN 0.339 nan 8.240 nan 0.000 0.516 12 Y N 2.626 122.975 120.300 0.081 0.000 2.326 12 Y HA 0.501 5.051 4.550 0.000 0.000 0.331 12 Y C -3.054 172.911 175.900 0.108 0.000 0.962 12 Y CA -3.133 55.017 58.100 0.083 0.000 1.167 12 Y CB 2.022 40.537 38.460 0.090 0.000 1.148 12 Y HN -0.053 nan 8.280 nan 0.000 0.463 13 P HA 0.202 nan 4.420 nan 0.000 0.279 13 P C -1.324 175.833 177.300 -0.239 0.000 1.318 13 P CA 0.001 62.985 63.100 -0.193 0.000 0.819 13 P CB 0.267 31.840 31.700 -0.211 0.000 0.927 14 N N 1.606 120.312 118.700 0.010 0.000 3.105 14 N HA 0.108 4.848 4.740 0.000 0.000 0.256 14 N C 1.060 176.570 175.510 -0.001 0.000 1.174 14 N CA -0.143 52.955 53.050 0.080 0.000 1.030 14 N CB -0.028 38.556 38.487 0.162 0.000 1.305 14 N HN 0.183 nan 8.380 nan 0.000 0.509 15 T N 0.321 114.843 114.554 -0.054 0.000 2.721 15 T HA -0.212 4.138 4.350 0.000 0.000 0.268 15 T C 1.455 176.126 174.700 -0.049 0.000 1.038 15 T CA 1.693 63.747 62.100 -0.076 0.000 1.145 15 T CB -0.199 68.618 68.868 -0.084 0.000 0.858 15 T HN 0.624 nan 8.240 nan 0.000 0.459 16 D N 0.098 120.485 120.400 -0.021 0.000 2.371 16 D HA -0.028 4.612 4.640 0.000 0.000 0.221 16 D C 1.228 177.518 176.300 -0.017 0.000 0.986 16 D CA 0.428 54.420 54.000 -0.014 0.000 0.899 16 D CB -0.239 40.562 40.800 0.003 0.000 0.902 16 D HN 0.352 nan 8.370 nan 0.000 0.530 17 I N -0.751 119.808 120.570 -0.018 0.000 3.936 17 I HA 0.329 4.499 4.170 0.000 0.000 0.330 17 I C 1.498 177.586 176.117 -0.048 0.000 1.509 17 I CA 0.279 61.563 61.300 -0.026 0.000 1.126 17 I CB 0.745 38.744 38.000 -0.001 0.000 1.115 17 I HN 0.216 nan 8.210 nan 0.000 0.424 18 G N 0.023 108.786 108.800 -0.062 0.000 2.194 18 G HA2 -0.227 3.733 3.960 0.000 0.000 0.236 18 G HA3 -0.227 3.733 3.960 0.000 0.000 0.236 18 G C 0.163 174.987 174.900 -0.127 0.000 0.987 18 G CA -0.065 44.983 45.100 -0.087 0.000 0.635 18 G HN 0.317 nan 8.290 nan 0.000 0.520 19 D N 2.486 122.814 120.400 -0.119 0.000 2.423 19 D HA 0.387 5.027 4.640 0.000 0.000 0.238 19 D C -1.381 174.705 176.300 -0.357 0.000 1.142 19 D CA -0.644 53.224 54.000 -0.221 0.000 0.884 19 D CB 0.898 41.660 40.800 -0.064 0.000 1.199 19 D HN 0.244 nan 8.370 nan 0.000 0.438 20 P HA -0.011 nan 4.420 nan 0.000 0.269 20 P C 0.049 176.951 177.300 -0.664 0.000 1.217 20 P CA -0.197 62.461 63.100 -0.736 0.000 0.783 20 P CB 0.390 31.445 31.700 -1.074 0.000 0.898 21 S N 0.190 115.523 115.700 -0.613 0.000 2.954 21 S HA 0.105 4.575 4.470 0.000 0.000 0.234 21 S C 0.099 174.582 174.600 -0.195 0.000 0.978 21 S CA -0.113 57.891 58.200 -0.326 0.000 1.045 21 S CB -1.535 61.559 63.200 -0.177 0.000 0.807 21 S HN 0.506 nan 8.310 nan 0.000 0.508 22 Y N -4.067 116.251 120.300 0.031 0.000 2.609 22 Y HA 0.718 5.268 4.550 0.000 0.000 0.336 22 Y C -3.502 172.523 175.900 0.208 0.000 1.129 22 Y CA -3.784 54.356 58.100 0.068 0.000 1.040 22 Y CB -0.310 38.187 38.460 0.061 0.000 1.310 22 Y HN -0.190 nan 8.280 nan 0.000 0.460 23 P HA 0.073 nan 4.420 nan 0.000 0.263 23 P C -0.735 176.912 177.300 0.578 0.000 1.175 23 P CA 1.103 64.391 63.100 0.312 0.000 0.761 23 P CB 0.119 31.850 31.700 0.051 0.000 0.794 24 H N 1.232 120.619 119.070 0.528 0.000 2.981 24 H HA 0.559 5.115 4.556 0.000 0.000 0.327 24 H C -0.810 174.724 175.328 0.343 0.000 1.342 24 H CA -1.126 55.216 56.048 0.489 0.000 1.123 24 H CB 0.647 30.631 29.762 0.370 0.000 1.851 24 H HN 0.301 nan 8.280 nan 0.000 0.531 25 I N -0.742 119.969 120.570 0.236 0.000 2.648 25 I HA 0.899 5.069 4.170 0.000 0.000 0.304 25 I C -0.154 176.055 176.117 0.153 0.000 1.009 25 I CA -0.896 60.409 61.300 0.008 0.000 1.114 25 I CB 2.217 40.130 38.000 -0.146 0.000 1.293 25 I HN 0.798 nan 8.210 nan 0.000 0.449 26 G N 4.961 113.834 108.800 0.122 0.000 2.698 26 G HA2 0.569 4.529 3.960 0.000 0.000 0.293 26 G HA3 0.569 4.529 3.960 0.000 0.000 0.293 26 G C -1.321 173.638 174.900 0.098 0.000 1.437 26 G CA -0.679 44.502 45.100 0.136 0.000 0.852 26 G HN 0.471 nan 8.290 nan 0.000 0.499 27 I N 1.826 122.430 120.570 0.057 0.000 2.312 27 I HA 0.295 4.466 4.170 0.000 0.000 0.290 27 I C -0.968 175.146 176.117 -0.005 0.000 1.008 27 I CA -0.680 60.653 61.300 0.055 0.000 1.226 27 I CB 1.303 39.324 38.000 0.036 0.000 1.371 27 I HN 0.273 nan 8.210 nan 0.000 0.468 28 D N 7.386 127.831 120.400 0.076 0.000 2.349 28 D HA 0.382 5.022 4.640 0.000 0.000 0.232 28 D C -0.039 176.329 176.300 0.114 0.000 1.071 28 D CA -0.219 53.825 54.000 0.074 0.000 0.832 28 D CB 2.197 43.115 40.800 0.196 0.000 1.086 28 D HN 0.151 nan 8.370 nan 0.000 0.504 29 I N 3.144 123.741 120.570 0.045 0.000 2.388 29 I HA 0.114 4.284 4.170 0.000 0.000 0.281 29 I C 0.920 177.095 176.117 0.097 0.000 1.046 29 I CA -0.457 60.900 61.300 0.096 0.000 1.187 29 I CB 0.519 38.571 38.000 0.087 0.000 1.351 29 I HN 0.379 nan 8.210 nan 0.000 0.472 30 K N 1.613 122.125 120.400 0.187 0.000 3.426 30 K HA -0.205 4.115 4.320 0.000 0.000 0.315 30 K C 0.383 177.045 176.600 0.105 0.000 1.293 30 K CA 0.922 57.336 56.287 0.211 0.000 0.955 30 K CB -1.130 31.443 32.500 0.122 0.000 1.238 30 K HN 0.618 nan 8.250 nan 0.000 0.441 31 S N -0.764 114.835 115.700 -0.169 0.000 2.579 31 S HA 0.468 4.938 4.470 0.000 0.000 0.272 31 S C 0.943 174.915 174.600 -1.046 0.000 1.141 31 S CA -0.288 57.585 58.200 -0.545 0.000 0.843 31 S CB 2.334 65.376 63.200 -0.263 0.000 1.122 31 S HN 0.041 nan 8.310 nan 0.000 0.468 32 V N 1.855 121.030 119.914 -1.232 0.000 3.041 32 V HA 0.215 4.335 4.120 0.000 0.000 0.260 32 V C 1.045 176.935 176.094 -0.339 0.000 1.105 32 V CA 0.783 62.581 62.300 -0.836 0.000 1.125 32 V CB -1.072 30.523 31.823 -0.379 0.000 0.730 32 V HN 0.681 nan 8.190 nan 0.000 0.479 33 R N 2.105 122.437 120.500 -0.280 0.000 2.441 33 R HA 0.276 4.616 4.340 0.000 0.000 0.300 33 R C 0.336 176.552 176.300 -0.140 0.000 1.284 33 R CA -0.059 55.945 56.100 -0.160 0.000 1.069 33 R CB -0.064 30.155 30.300 -0.136 0.000 1.087 33 R HN 0.380 nan 8.270 nan 0.000 0.519 34 S N 2.821 118.463 115.700 -0.096 0.000 2.599 34 S HA -0.068 4.402 4.470 0.000 0.000 0.303 34 S C 1.226 175.745 174.600 -0.136 0.000 1.267 34 S CA -0.034 58.115 58.200 -0.085 0.000 1.055 34 S CB 0.584 63.777 63.200 -0.011 0.000 0.790 34 S HN 0.462 nan 8.310 nan 0.000 0.500 35 K N 1.309 121.565 120.400 -0.239 0.000 2.217 35 K HA 0.105 4.425 4.320 0.000 0.000 0.202 35 K C 0.479 176.913 176.600 -0.277 0.000 1.051 35 K CA 0.996 57.059 56.287 -0.374 0.000 0.952 35 K CB -0.043 31.903 32.500 -0.922 0.000 0.736 35 K HN 0.445 nan 8.250 nan 0.000 0.453 36 K N 0.203 120.497 120.400 -0.177 0.000 2.523 36 K HA 0.209 4.529 4.320 0.000 0.000 0.257 36 K C -1.354 175.264 176.600 0.031 0.000 0.932 36 K CA -0.359 55.915 56.287 -0.021 0.000 0.812 36 K CB 1.878 34.416 32.500 0.063 0.000 1.326 36 K HN 0.039 nan 8.250 nan 0.000 0.433 37 T N -0.556 114.042 114.554 0.073 0.000 2.883 37 T HA 0.925 5.275 4.350 0.000 0.000 0.296 37 T C -1.155 173.649 174.700 0.173 0.000 1.117 37 T CA -0.947 61.233 62.100 0.134 0.000 1.006 37 T CB 1.822 70.742 68.868 0.086 0.000 1.191 37 T HN 0.587 nan 8.240 nan 0.000 0.508 38 A N 1.270 124.231 122.820 0.236 0.000 2.486 38 A HA 0.739 5.059 4.320 0.000 0.000 0.300 38 A C -0.447 177.320 177.584 0.304 0.000 1.048 38 A CA -0.975 51.191 52.037 0.215 0.000 0.696 38 A CB 1.616 20.709 19.000 0.155 0.000 1.278 38 A HN 0.844 nan 8.150 nan 0.000 0.405 39 K N 0.982 121.496 120.400 0.190 0.000 2.451 39 K HA 0.112 4.432 4.320 0.000 0.000 0.280 39 K C -1.419 175.327 176.600 0.242 0.000 1.020 39 K CA 0.193 56.515 56.287 0.058 0.000 1.008 39 K CB 0.447 32.719 32.500 -0.380 0.000 0.917 39 K HN 0.677 nan 8.250 nan 0.000 0.478 40 W N 4.482 125.849 121.300 0.111 0.000 2.600 40 W HA 0.305 4.965 4.660 0.000 0.000 0.325 40 W C -1.133 175.454 176.519 0.114 0.000 1.034 40 W CA -1.082 56.336 57.345 0.121 0.000 1.226 40 W CB 0.511 30.059 29.460 0.147 0.000 1.379 40 W HN 0.519 nan 8.180 nan 0.000 0.466 41 N N 6.433 125.089 118.700 -0.074 0.000 2.719 41 N HA 0.103 4.843 4.740 0.000 0.000 0.243 41 N C 0.322 175.549 175.510 -0.471 0.000 1.104 41 N CA -0.402 52.515 53.050 -0.222 0.000 0.981 41 N CB 0.582 39.028 38.487 -0.068 0.000 1.290 41 N HN 0.284 nan 8.380 nan 0.000 0.513 42 M N 1.690 120.769 119.600 -0.868 0.000 2.239 42 M HA 0.018 4.498 4.480 0.000 0.000 0.348 42 M C -0.549 175.472 176.300 -0.465 0.000 1.239 42 M CA 0.629 55.384 55.300 -0.909 0.000 1.114 42 M CB 0.387 32.323 32.600 -1.107 0.000 1.641 42 M HN 0.454 nan 8.290 nan 0.000 0.453 43 Q N 4.004 123.506 119.800 -0.498 0.000 2.462 43 Q HA 0.223 4.563 4.340 0.000 0.000 0.247 43 Q C -0.855 174.992 176.000 -0.255 0.000 1.044 43 Q CA -0.443 55.038 55.803 -0.537 0.000 0.803 43 Q CB 0.699 28.832 28.738 -1.007 0.000 1.190 43 Q HN 0.677 nan 8.270 nan 0.000 0.507 44 N N 0.972 119.584 118.700 -0.147 0.000 2.301 44 N HA -0.015 4.725 4.740 0.000 0.000 0.267 44 N C 0.957 176.454 175.510 -0.020 0.000 1.304 44 N CA 1.907 54.929 53.050 -0.046 0.000 0.851 44 N CB 0.300 38.757 38.487 -0.050 0.000 1.070 44 N HN 0.821 nan 8.380 nan 0.000 0.483 45 G N 1.914 110.740 108.800 0.043 0.000 2.162 45 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 45 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 45 G C -0.281 174.651 174.900 0.054 0.000 0.976 45 G CA 0.209 45.338 45.100 0.049 0.000 0.655 45 G HN 0.569 nan 8.290 nan 0.000 0.533 46 K N 0.167 120.608 120.400 0.070 0.000 2.156 46 K HA 0.618 4.938 4.320 0.000 0.000 0.254 46 K C 0.214 176.941 176.600 0.212 0.000 0.950 46 K CA -0.827 55.516 56.287 0.094 0.000 0.849 46 K CB 2.555 35.044 32.500 -0.018 0.000 1.100 46 K HN 0.055 nan 8.250 nan 0.000 0.434 47 V N 1.942 121.930 119.914 0.123 0.000 2.488 47 V HA 0.295 4.415 4.120 0.000 0.000 0.277 47 V C 0.861 176.851 176.094 -0.174 0.000 1.046 47 V CA -0.169 62.114 62.300 -0.028 0.000 0.986 47 V CB 0.861 32.668 31.823 -0.028 0.000 0.989 47 V HN 0.908 nan 8.190 nan 0.000 0.475 48 G N 3.385 111.705 108.800 -0.800 0.000 2.735 48 G HA2 0.722 4.682 3.960 0.000 0.000 0.301 48 G HA3 0.722 4.682 3.960 0.000 0.000 0.301 48 G C -0.798 173.441 174.900 -1.101 0.000 1.279 48 G CA -0.513 43.878 45.100 -1.182 0.000 1.019 48 G HN 0.567 nan 8.290 nan 0.000 0.497 49 T N -0.213 113.946 114.554 -0.658 0.000 2.886 49 T HA 0.671 5.021 4.350 0.000 0.000 0.292 49 T C -0.399 174.065 174.700 -0.394 0.000 1.012 49 T CA -0.121 61.704 62.100 -0.458 0.000 0.982 49 T CB 1.677 70.330 68.868 -0.359 0.000 1.018 49 T HN 0.964 nan 8.240 nan 0.000 0.451 50 A N 2.847 125.306 122.820 -0.602 0.000 2.342 50 A HA 0.760 5.080 4.320 0.000 0.000 0.323 50 A C -0.951 176.228 177.584 -0.676 0.000 1.125 50 A CA -0.709 50.952 52.037 -0.627 0.000 0.785 50 A CB 0.834 19.243 19.000 -0.984 0.000 1.221 50 A HN 0.884 nan 8.150 nan 0.000 0.463 51 H N 1.536 120.480 119.070 -0.211 0.000 2.529 51 H HA 0.559 5.115 4.556 0.000 0.000 0.348 51 H C -1.349 173.925 175.328 -0.090 0.000 1.079 51 H CA -0.207 55.765 56.048 -0.127 0.000 1.198 51 H CB 1.717 31.426 29.762 -0.088 0.000 1.521 51 H HN 0.520 nan 8.280 nan 0.000 0.514 52 I N 4.713 125.312 120.570 0.047 0.000 2.545 52 I HA 0.339 4.509 4.170 0.000 0.000 0.292 52 I C -0.038 176.110 176.117 0.051 0.000 1.040 52 I CA -0.508 60.828 61.300 0.059 0.000 1.068 52 I CB 1.964 39.980 38.000 0.026 0.000 1.251 52 I HN 0.412 nan 8.210 nan 0.000 0.424 53 I N 2.886 123.452 120.570 -0.008 0.000 2.802 53 I HA 0.655 4.825 4.170 0.000 0.000 0.298 53 I C -1.833 174.144 176.117 -0.233 0.000 1.176 53 I CA -0.998 60.212 61.300 -0.151 0.000 1.025 53 I CB 2.436 40.368 38.000 -0.113 0.000 1.243 53 I HN 0.614 nan 8.210 nan 0.000 0.424 54 Y N 4.500 124.423 120.300 -0.629 0.000 2.558 54 Y HA 0.529 5.079 4.550 0.000 0.000 0.333 54 Y C -1.910 173.748 175.900 -0.405 0.000 1.125 54 Y CA -0.594 57.173 58.100 -0.556 0.000 1.039 54 Y CB 1.977 39.938 38.460 -0.831 0.000 1.331 54 Y HN 0.880 nan 8.280 nan 0.000 0.456 55 N N 1.822 119.955 118.700 -0.945 0.000 2.405 55 N HA 0.172 4.912 4.740 0.000 0.000 0.274 55 N C -0.667 174.360 175.510 -0.806 0.000 1.170 55 N CA -0.116 52.577 53.050 -0.595 0.000 0.848 55 N CB 1.881 40.173 38.487 -0.326 0.000 1.629 55 N HN 0.637 nan 8.380 nan 0.000 0.481 56 S N 0.353 115.832 115.700 -0.368 0.000 2.515 56 S HA -0.043 4.427 4.470 0.000 0.000 0.231 56 S C 1.507 176.000 174.600 -0.179 0.000 0.987 56 S CA 0.603 58.682 58.200 -0.201 0.000 0.936 56 S CB -0.312 62.893 63.200 0.008 0.000 0.766 56 S HN 0.375 nan 8.310 nan 0.000 0.528 57 V N 2.402 122.203 119.914 -0.188 0.000 2.302 57 V HA -0.075 4.045 4.120 0.000 0.000 0.243 57 V C 2.293 178.295 176.094 -0.153 0.000 1.036 57 V CA 1.892 64.110 62.300 -0.136 0.000 1.020 57 V CB -0.568 31.187 31.823 -0.114 0.000 0.657 57 V HN 0.441 nan 8.190 nan 0.000 0.453 58 D N -0.371 119.906 120.400 -0.205 0.000 2.249 58 D HA -0.017 4.623 4.640 0.000 0.000 0.205 58 D C 0.948 177.129 176.300 -0.197 0.000 0.962 58 D CA 0.314 54.206 54.000 -0.180 0.000 0.860 58 D CB -0.108 40.585 40.800 -0.178 0.000 0.955 58 D HN 0.391 nan 8.370 nan 0.000 0.505 59 K N 0.136 120.343 120.400 -0.321 0.000 3.150 59 K HA -0.226 4.094 4.320 0.000 0.000 0.267 59 K C 0.037 176.603 176.600 -0.056 0.000 1.028 59 K CA 0.274 56.434 56.287 -0.211 0.000 0.753 59 K CB -1.108 31.363 32.500 -0.047 0.000 1.288 59 K HN 0.079 nan 8.250 nan 0.000 0.473 60 R N 1.169 121.585 120.500 -0.140 0.000 2.439 60 R HA 0.388 4.728 4.340 0.000 0.000 0.310 60 R C -1.262 175.113 176.300 0.126 0.000 0.955 60 R CA -0.874 55.223 56.100 -0.005 0.000 0.853 60 R CB 0.912 31.173 30.300 -0.064 0.000 1.171 60 R HN 0.140 nan 8.270 nan 0.000 0.449 61 L N 3.050 124.430 121.223 0.261 0.000 2.264 61 L HA 0.513 4.853 4.340 0.000 0.000 0.289 61 L C -1.167 175.816 176.870 0.189 0.000 1.044 61 L CA 0.442 55.461 54.840 0.298 0.000 0.807 61 L CB 1.648 43.910 42.059 0.338 0.000 1.192 61 L HN 0.564 nan 8.230 nan 0.000 0.425 62 S N 3.389 119.162 115.700 0.122 0.000 2.568 62 S HA 0.974 5.444 4.470 0.000 0.000 0.293 62 S C -0.921 173.731 174.600 0.086 0.000 1.089 62 S CA -0.418 57.837 58.200 0.092 0.000 0.945 62 S CB 1.883 65.108 63.200 0.041 0.000 1.077 62 S HN 0.920 nan 8.310 nan 0.000 0.485 63 A N 1.443 124.308 122.820 0.075 0.000 2.515 63 A HA 0.846 5.166 4.320 0.000 0.000 0.298 63 A C -1.462 176.138 177.584 0.027 0.000 1.059 63 A CA -0.660 51.409 52.037 0.054 0.000 0.698 63 A CB 1.294 20.329 19.000 0.057 0.000 1.289 63 A HN 0.632 nan 8.150 nan 0.000 0.404 64 V N 1.313 121.239 119.914 0.019 0.000 2.709 64 V HA 0.651 4.771 4.120 0.000 0.000 0.308 64 V C -0.677 175.400 176.094 -0.028 0.000 1.062 64 V CA -0.615 61.699 62.300 0.023 0.000 0.901 64 V CB 1.719 33.585 31.823 0.072 0.000 1.003 64 V HN 0.754 nan 8.190 nan 0.000 0.425 65 V N 3.309 123.186 119.914 -0.062 0.000 2.588 65 V HA 0.860 4.980 4.120 0.000 0.000 0.304 65 V C -0.166 175.925 176.094 -0.006 0.000 1.042 65 V CA -0.270 61.955 62.300 -0.124 0.000 0.877 65 V CB 2.030 33.641 31.823 -0.353 0.000 0.996 65 V HN 1.085 nan 8.190 nan 0.000 0.425 66 S N 3.271 118.941 115.700 -0.050 0.000 2.607 66 S HA 0.853 5.323 4.470 0.000 0.000 0.273 66 S C -1.636 172.869 174.600 -0.159 0.000 1.148 66 S CA -0.898 57.313 58.200 0.018 0.000 0.833 66 S CB 1.783 65.018 63.200 0.058 0.000 1.130 66 S HN 0.427 nan 8.310 nan 0.000 0.470 67 Y N 0.777 121.135 120.300 0.096 0.000 2.499 67 Y HA 0.592 5.142 4.550 0.000 0.000 0.347 67 Y C -2.451 173.467 175.900 0.030 0.000 0.987 67 Y CA -2.163 55.964 58.100 0.043 0.000 1.044 67 Y CB 1.637 40.133 38.460 0.060 0.000 1.245 67 Y HN 0.472 nan 8.280 nan 0.000 0.461 68 P HA -0.056 nan 4.420 nan 0.000 0.265 68 P C -0.738 176.620 177.300 0.097 0.000 1.193 68 P CA 0.313 63.472 63.100 0.097 0.000 0.765 68 P CB 0.427 32.168 31.700 0.068 0.000 0.823 69 N N -0.536 118.207 118.700 0.072 0.000 2.708 69 N HA -0.130 4.610 4.740 0.000 0.000 0.255 69 N C -0.260 175.289 175.510 0.065 0.000 1.046 69 N CA 1.504 54.587 53.050 0.055 0.000 0.715 69 N CB -1.763 36.745 38.487 0.036 0.000 0.895 69 N HN 0.768 nan 8.380 nan 0.000 0.545 70 A N -0.580 122.296 122.820 0.093 0.000 2.610 70 A HA 0.630 4.950 4.320 0.000 0.000 0.291 70 A C -1.280 176.373 177.584 0.116 0.000 1.086 70 A CA -0.795 51.306 52.037 0.106 0.000 0.677 70 A CB 1.453 20.556 19.000 0.173 0.000 1.278 70 A HN 0.014 nan 8.150 nan 0.000 0.414 71 D N 1.314 121.781 120.400 0.112 0.000 2.253 71 D HA 0.544 5.184 4.640 0.000 0.000 0.249 71 D C 0.549 176.940 176.300 0.151 0.000 1.049 71 D CA 0.290 54.353 54.000 0.105 0.000 0.929 71 D CB 1.628 42.477 40.800 0.080 0.000 1.176 71 D HN 0.610 nan 8.370 nan 0.000 0.437 72 S N -0.335 115.440 115.700 0.125 0.000 2.652 72 S HA 0.719 5.189 4.470 0.000 0.000 0.270 72 S C -0.226 174.461 174.600 0.145 0.000 1.243 72 S CA -0.967 57.317 58.200 0.139 0.000 0.999 72 S CB 1.579 64.834 63.200 0.092 0.000 0.973 72 S HN 0.496 nan 8.310 nan 0.000 0.544 73 A N 1.225 124.139 122.820 0.156 0.000 2.331 73 A HA 0.782 5.102 4.320 0.000 0.000 0.320 73 A C 0.128 177.758 177.584 0.077 0.000 1.138 73 A CA -0.621 51.504 52.037 0.147 0.000 0.790 73 A CB 1.090 20.227 19.000 0.229 0.000 1.206 73 A HN 1.178 nan 8.150 nan 0.000 0.470 74 T N -1.051 113.545 114.554 0.069 0.000 2.906 74 T HA 0.706 5.056 4.350 0.000 0.000 0.295 74 T C -1.233 173.506 174.700 0.065 0.000 1.061 74 T CA -0.684 61.447 62.100 0.052 0.000 1.000 74 T CB 1.462 70.356 68.868 0.043 0.000 1.103 74 T HN 1.670 nan 8.240 nan 0.000 0.486 75 V N 1.702 121.657 119.914 0.069 0.000 2.808 75 V HA 0.791 4.911 4.120 0.000 0.000 0.308 75 V C -1.194 174.965 176.094 0.107 0.000 1.099 75 V CA -0.306 62.050 62.300 0.093 0.000 0.920 75 V CB 2.425 34.307 31.823 0.099 0.000 1.014 75 V HN 1.249 nan 8.190 nan 0.000 0.425 76 S N 5.009 120.786 115.700 0.128 0.000 2.548 76 S HA 0.812 5.282 4.470 0.000 0.000 0.286 76 S C -1.879 172.861 174.600 0.232 0.000 1.098 76 S CA -0.471 57.817 58.200 0.146 0.000 0.930 76 S CB 1.886 65.138 63.200 0.088 0.000 1.070 76 S HN 0.839 nan 8.310 nan 0.000 0.480 77 Y N 1.222 121.570 120.300 0.080 0.000 2.479 77 Y HA 0.325 4.875 4.550 0.000 0.000 0.338 77 Y C -1.640 174.314 175.900 0.090 0.000 1.055 77 Y CA -0.977 57.171 58.100 0.080 0.000 1.023 77 Y CB 1.310 39.825 38.460 0.091 0.000 1.287 77 Y HN 0.592 nan 8.280 nan 0.000 0.447 78 D N 5.019 125.099 120.400 -0.534 0.000 2.316 78 D HA 0.398 5.038 4.640 0.000 0.000 0.245 78 D C -1.078 174.977 176.300 -0.407 0.000 1.171 78 D CA 0.378 54.173 54.000 -0.342 0.000 0.856 78 D CB 1.953 42.589 40.800 -0.272 0.000 1.090 78 D HN 0.344 nan 8.370 nan 0.000 0.476 79 V N 2.366 122.239 119.914 -0.068 0.000 2.891 79 V HA 0.137 4.257 4.120 0.000 0.000 0.304 79 V C -1.694 174.487 176.094 0.146 0.000 1.171 79 V CA -0.839 61.483 62.300 0.038 0.000 0.943 79 V CB 2.656 34.592 31.823 0.189 0.000 1.037 79 V HN 0.336 nan 8.190 nan 0.000 0.427 80 D N 5.288 125.736 120.400 0.079 0.000 2.456 80 D HA 0.259 4.899 4.640 0.000 0.000 0.219 80 D C 0.814 177.128 176.300 0.024 0.000 1.126 80 D CA -0.322 53.725 54.000 0.079 0.000 0.890 80 D CB 1.473 42.271 40.800 -0.004 0.000 1.025 80 D HN 0.385 nan 8.370 nan 0.000 0.511 81 L N 3.136 124.380 121.223 0.035 0.000 2.265 81 L HA -0.100 4.240 4.340 0.000 0.000 0.215 81 L C 1.389 178.153 176.870 -0.177 0.000 1.117 81 L CA 1.312 56.109 54.840 -0.070 0.000 0.782 81 L CB -0.435 41.469 42.059 -0.257 0.000 0.914 81 L HN 0.414 nan 8.230 nan 0.000 0.441 82 D N -0.779 119.382 120.400 -0.398 0.000 2.264 82 D HA -0.122 4.518 4.640 0.000 0.000 0.208 82 D C 1.403 177.335 176.300 -0.612 0.000 0.966 82 D CA 0.733 54.087 54.000 -1.077 0.000 0.864 82 D CB -0.160 40.014 40.800 -1.043 0.000 0.933 82 D HN 0.368 nan 8.370 nan 0.000 0.499 83 N N -0.194 118.354 118.700 -0.254 0.000 2.336 83 N HA 0.007 4.747 4.740 0.000 0.000 0.189 83 N C 1.453 176.956 175.510 -0.012 0.000 1.113 83 N CA 0.108 53.092 53.050 -0.111 0.000 0.858 83 N CB 0.975 39.425 38.487 -0.062 0.000 0.970 83 N HN 0.125 nan 8.380 nan 0.000 0.471 84 V N -0.039 119.884 119.914 0.015 0.000 2.908 84 V HA 0.240 4.360 4.120 0.000 0.000 0.240 84 V C 0.870 177.047 176.094 0.137 0.000 1.117 84 V CA 0.413 62.761 62.300 0.080 0.000 1.133 84 V CB 0.429 32.303 31.823 0.086 0.000 0.857 84 V HN 0.030 nan 8.190 nan 0.000 0.478 85 L N 2.308 123.650 121.223 0.198 0.000 2.344 85 L HA 0.446 4.787 4.340 0.000 0.000 0.272 85 L C -2.167 174.981 176.870 0.465 0.000 1.035 85 L CA -1.870 53.143 54.840 0.289 0.000 0.807 85 L CB 1.398 43.628 42.059 0.285 0.000 1.237 85 L HN 0.088 nan 8.230 nan 0.000 0.442 86 P HA -0.049 nan 4.420 nan 0.000 0.271 86 P C 0.063 177.404 177.300 0.068 0.000 1.238 86 P CA -0.090 63.157 63.100 0.246 0.000 0.794 86 P CB 0.893 32.680 31.700 0.145 0.000 0.959 87 E N 0.325 120.341 120.200 -0.307 0.000 2.072 87 E HA -0.115 4.235 4.350 0.000 0.000 0.191 87 E C -0.194 176.056 176.600 -0.582 0.000 0.985 87 E CA 0.801 56.598 56.400 -1.005 0.000 0.801 87 E CB -0.005 29.157 29.700 -0.896 0.000 0.750 87 E HN 0.408 nan 8.360 nan 0.000 0.452 88 W N -0.119 121.038 121.300 -0.238 0.000 2.469 88 W HA 0.525 5.185 4.660 0.000 0.000 0.320 88 W C -0.464 176.010 176.519 -0.074 0.000 1.086 88 W CA -0.572 56.683 57.345 -0.150 0.000 1.211 88 W CB 1.467 30.815 29.460 -0.186 0.000 1.298 88 W HN -0.250 nan 8.180 nan 0.000 0.525 89 V N 2.705 122.714 119.914 0.158 0.000 3.182 89 V HA 0.572 4.692 4.120 0.000 0.000 0.308 89 V C -0.864 175.259 176.094 0.049 0.000 1.240 89 V CA -1.364 60.984 62.300 0.080 0.000 1.063 89 V CB 2.677 34.525 31.823 0.042 0.000 1.076 89 V HN 0.498 nan 8.190 nan 0.000 0.446 90 R N 0.158 120.646 120.500 -0.020 0.000 2.740 90 R HA 0.812 5.152 4.340 0.000 0.000 0.282 90 R C -1.357 174.820 176.300 -0.205 0.000 0.969 90 R CA -0.493 55.569 56.100 -0.063 0.000 0.918 90 R CB 2.152 32.412 30.300 -0.067 0.000 1.175 90 R HN 0.633 nan 8.270 nan 0.000 0.464 91 V N -0.732 119.026 119.914 -0.260 0.000 2.815 91 V HA 1.014 5.134 4.120 0.000 0.000 0.314 91 V C -0.008 175.834 176.094 -0.420 0.000 1.064 91 V CA -0.449 61.563 62.300 -0.480 0.000 0.952 91 V CB 1.664 33.194 31.823 -0.489 0.000 1.020 91 V HN 0.914 nan 8.190 nan 0.000 0.439 92 G N 1.826 110.074 108.800 -0.920 0.000 2.606 92 G HA2 0.656 4.616 3.960 0.000 0.000 0.300 92 G HA3 0.656 4.616 3.960 0.000 0.000 0.300 92 G C -1.977 172.413 174.900 -0.850 0.000 1.360 92 G CA -0.989 43.685 45.100 -0.710 0.000 0.783 92 G HN 0.857 nan 8.290 nan 0.000 0.484 93 L N 0.393 121.279 121.223 -0.561 0.000 2.386 93 L HA 0.776 5.116 4.340 0.000 0.000 0.271 93 L C -0.031 176.794 176.870 -0.076 0.000 0.993 93 L CA -0.812 53.764 54.840 -0.440 0.000 0.819 93 L CB 2.253 43.835 42.059 -0.794 0.000 1.294 93 L HN 0.554 nan 8.230 nan 0.000 0.414 94 S N 1.243 116.920 115.700 -0.037 0.000 2.570 94 S HA 0.966 5.436 4.470 0.000 0.000 0.286 94 S C -1.264 173.263 174.600 -0.121 0.000 1.099 94 S CA -0.206 57.947 58.200 -0.078 0.000 0.913 94 S CB 2.027 65.118 63.200 -0.181 0.000 1.085 94 S HN 0.794 nan 8.310 nan 0.000 0.480 95 A N 1.606 124.360 122.820 -0.110 0.000 2.612 95 A HA 0.884 5.204 4.320 0.000 0.000 0.293 95 A C -0.905 176.641 177.584 -0.064 0.000 1.075 95 A CA -0.395 51.594 52.037 -0.080 0.000 0.680 95 A CB 1.203 20.159 19.000 -0.074 0.000 1.279 95 A HN 1.607 nan 8.150 nan 0.000 0.411 96 S N -0.716 114.962 115.700 -0.036 0.000 2.588 96 S HA 0.908 5.378 4.470 0.000 0.000 0.269 96 S C -0.457 174.135 174.600 -0.013 0.000 1.157 96 S CA 0.045 58.225 58.200 -0.033 0.000 0.824 96 S CB 1.354 64.531 63.200 -0.038 0.000 1.126 96 S HN 2.185 nan 8.310 nan 0.000 0.464 97 T N -2.196 112.345 114.554 -0.022 0.000 2.887 97 T HA 0.941 5.291 4.350 0.000 0.000 0.292 97 T C 0.394 175.064 174.700 -0.050 0.000 1.087 97 T CA -0.195 61.893 62.100 -0.020 0.000 1.009 97 T CB 1.313 70.175 68.868 -0.010 0.000 1.203 97 T HN 1.381 nan 8.240 nan 0.000 0.518 98 G N -0.277 108.475 108.800 -0.080 0.000 3.495 98 G HA2 0.428 4.388 3.960 0.000 0.000 0.178 98 G HA3 0.428 4.388 3.960 0.000 0.000 0.178 98 G C 0.353 175.159 174.900 -0.157 0.000 1.262 98 G CA 0.069 45.100 45.100 -0.116 0.000 1.096 98 G HN 0.764 nan 8.290 nan 0.000 0.727 99 L N -0.313 120.756 121.223 -0.255 0.000 2.044 99 L HA 0.416 4.756 4.340 0.000 0.000 0.205 99 L C 0.676 177.277 176.870 -0.447 0.000 1.075 99 L CA 0.762 55.371 54.840 -0.385 0.000 0.747 99 L CB -0.679 41.051 42.059 -0.548 0.000 0.903 99 L HN 0.301 nan 8.230 nan 0.000 0.435 100 Y N 1.076 121.291 120.300 -0.141 0.000 2.326 100 Y HA 0.469 5.019 4.550 0.000 0.000 0.324 100 Y C 0.475 176.341 175.900 -0.056 0.000 1.291 100 Y CA -0.711 57.346 58.100 -0.071 0.000 1.348 100 Y CB 0.583 38.988 38.460 -0.091 0.000 1.294 100 Y HN 0.129 nan 8.280 nan 0.000 0.525 101 K N 0.203 120.703 120.400 0.166 0.000 2.533 101 K HA 0.731 5.051 4.320 0.000 0.000 0.284 101 K C -1.732 174.925 176.600 0.095 0.000 1.025 101 K CA -1.096 55.243 56.287 0.087 0.000 0.900 101 K CB 3.228 35.756 32.500 0.048 0.000 1.519 101 K HN 0.739 nan 8.250 nan 0.000 0.432 102 E N -0.307 119.938 120.200 0.074 0.000 2.409 102 E HA 0.192 4.542 4.350 0.000 0.000 0.280 102 E C -1.296 175.346 176.600 0.069 0.000 1.079 102 E CA -1.019 55.430 56.400 0.080 0.000 0.840 102 E CB 1.320 31.081 29.700 0.101 0.000 1.309 102 E HN 0.682 nan 8.360 nan 0.000 0.447 103 T N 0.123 114.722 114.554 0.076 0.000 2.913 103 T HA 0.364 4.714 4.350 0.000 0.000 0.297 103 T C 0.031 174.782 174.700 0.086 0.000 1.029 103 T CA -0.772 61.368 62.100 0.068 0.000 1.104 103 T CB 0.376 69.288 68.868 0.073 0.000 0.964 103 T HN 0.437 nan 8.240 nan 0.000 0.532 104 N N 2.169 120.905 118.700 0.060 0.000 2.813 104 N HA 0.205 4.945 4.740 0.000 0.000 0.282 104 N C -0.847 174.692 175.510 0.049 0.000 1.748 104 N CA -0.317 52.771 53.050 0.063 0.000 0.860 104 N CB 1.224 39.718 38.487 0.013 0.000 1.204 104 N HN 0.652 nan 8.380 nan 0.000 0.490 105 T N 1.338 115.952 114.554 0.101 0.000 2.780 105 T HA 0.355 4.705 4.350 0.000 0.000 0.294 105 T C 0.666 175.446 174.700 0.134 0.000 0.949 105 T CA -0.188 61.962 62.100 0.084 0.000 1.074 105 T CB 1.266 70.194 68.868 0.099 0.000 0.910 105 T HN 0.068 nan 8.240 nan 0.000 0.501 106 I N 4.475 125.080 120.570 0.059 0.000 2.321 106 I HA 0.245 4.415 4.170 0.000 0.000 0.291 106 I C 0.988 177.246 176.117 0.235 0.000 0.998 106 I CA -0.607 60.778 61.300 0.141 0.000 1.227 106 I CB 1.252 39.231 38.000 -0.036 0.000 1.368 106 I HN 0.668 nan 8.210 nan 0.000 0.466 107 L N 4.163 125.581 121.223 0.325 0.000 2.463 107 L HA 0.149 4.489 4.340 0.000 0.000 0.219 107 L C 0.609 177.762 176.870 0.472 0.000 1.088 107 L CA 0.363 55.414 54.840 0.351 0.000 0.849 107 L CB -0.113 42.078 42.059 0.220 0.000 1.012 107 L HN 0.739 nan 8.230 nan 0.000 0.468 108 S N -2.106 113.899 115.700 0.508 0.000 2.565 108 S HA 0.544 5.014 4.470 0.000 0.000 0.269 108 S C -2.087 172.915 174.600 0.670 0.000 1.153 108 S CA -0.716 57.780 58.200 0.494 0.000 0.835 108 S CB 2.455 65.828 63.200 0.288 0.000 1.122 108 S HN 0.167 nan 8.310 nan 0.000 0.462 109 W N 2.231 123.805 121.300 0.458 0.000 3.425 109 W HA 0.710 5.370 4.660 0.000 0.000 0.318 109 W C -1.417 175.309 176.519 0.344 0.000 1.201 109 W CA -0.223 57.420 57.345 0.497 0.000 1.212 109 W CB 1.603 31.471 29.460 0.680 0.000 1.355 109 W HN 1.383 nan 8.180 nan 0.000 0.515 110 S N 4.965 120.818 115.700 0.255 0.000 2.564 110 S HA 0.885 5.355 4.470 0.000 0.000 0.274 110 S C -1.782 172.632 174.600 -0.311 0.000 1.124 110 S CA -0.597 57.477 58.200 -0.210 0.000 0.869 110 S CB 2.490 65.664 63.200 -0.044 0.000 1.105 110 S HN 0.740 nan 8.310 nan 0.000 0.472 111 F N 0.712 120.079 119.950 -0.972 0.000 2.608 111 F HA 0.710 5.237 4.527 0.000 0.000 0.309 111 F C -1.315 174.167 175.800 -0.530 0.000 1.103 111 F CA 0.023 57.579 58.000 -0.740 0.000 0.954 111 F CB 2.157 40.491 39.000 -1.109 0.000 1.267 111 F HN 0.768 nan 8.300 nan 0.000 0.444 112 T N 3.306 117.361 114.554 -0.831 0.000 2.971 112 T HA 0.533 4.883 4.350 0.000 0.000 0.304 112 T C -1.547 172.713 174.700 -0.734 0.000 1.038 112 T CA -0.756 61.043 62.100 -0.501 0.000 1.007 112 T CB 1.632 70.374 68.868 -0.211 0.000 1.055 112 T HN 0.599 nan 8.240 nan 0.000 0.451 113 S N 2.435 117.897 115.700 -0.396 0.000 2.557 113 S HA 0.724 5.194 4.470 0.000 0.000 0.291 113 S C -1.451 173.128 174.600 -0.036 0.000 1.116 113 S CA -0.770 57.330 58.200 -0.167 0.000 0.992 113 S CB 0.638 63.868 63.200 0.049 0.000 1.028 113 S HN 0.599 nan 8.310 nan 0.000 0.484 114 K N 3.297 123.694 120.400 -0.006 0.000 2.468 114 K HA 0.540 4.861 4.320 0.000 0.000 0.252 114 K C -1.511 175.090 176.600 0.002 0.000 0.932 114 K CA -0.584 55.698 56.287 -0.008 0.000 0.794 114 K CB 2.006 34.488 32.500 -0.029 0.000 1.241 114 K HN 0.499 nan 8.250 nan 0.000 0.428 115 L N 3.348 124.561 121.223 -0.016 0.000 2.316 115 L HA 0.417 4.757 4.340 0.000 0.000 0.280 115 L C -0.720 176.138 176.870 -0.019 0.000 1.006 115 L CA -0.705 54.114 54.840 -0.035 0.000 0.836 115 L CB 1.334 43.326 42.059 -0.111 0.000 1.221 115 L HN 0.396 nan 8.230 nan 0.000 0.418 116 K N 2.413 122.808 120.400 -0.009 0.000 2.281 116 K HA 0.352 4.672 4.320 0.000 0.000 0.272 116 K C -0.215 176.387 176.600 0.003 0.000 1.048 116 K CA -0.229 56.058 56.287 0.001 0.000 0.898 116 K CB 1.989 34.489 32.500 -0.000 0.000 1.128 116 K HN 0.412 nan 8.250 nan 0.000 0.460 117 S N 1.575 117.280 115.700 0.009 0.000 2.645 117 S HA 0.009 4.479 4.470 0.000 0.000 0.266 117 S C 1.381 175.988 174.600 0.011 0.000 1.258 117 S CA -0.383 57.823 58.200 0.011 0.000 0.990 117 S CB 0.548 63.758 63.200 0.017 0.000 0.967 117 S HN 0.812 nan 8.310 nan 0.000 0.556 118 N N 1.808 120.515 118.700 0.011 0.000 2.049 118 N HA -0.165 4.575 4.740 0.000 0.000 0.198 118 N C 0.191 175.700 175.510 -0.003 0.000 1.030 118 N CA 1.896 54.949 53.050 0.005 0.000 0.870 118 N CB -0.610 37.883 38.487 0.010 0.000 1.045 118 N HN 0.333 nan 8.380 nan 0.000 0.434 119 S N 0.165 115.866 115.700 0.002 0.000 2.416 119 S HA 0.103 4.573 4.470 0.000 0.000 0.302 119 S C 0.139 174.734 174.600 -0.008 0.000 1.120 119 S CA -0.621 57.574 58.200 -0.008 0.000 1.067 119 S CB 0.668 63.871 63.200 0.004 0.000 1.057 119 S HN 0.413 nan 8.310 nan 0.000 0.518 120 T N 1.994 116.526 114.554 -0.038 0.000 2.791 120 T HA -0.006 4.344 4.350 0.000 0.000 0.323 120 T C 0.564 175.282 174.700 0.030 0.000 1.082 120 T CA 0.487 62.572 62.100 -0.024 0.000 1.084 120 T CB -0.206 68.606 68.868 -0.093 0.000 0.992 120 T HN 0.917 nan 8.240 nan 0.000 0.547 121 H N 0.063 119.131 119.070 -0.003 0.000 2.931 121 H HA -0.117 4.439 4.556 0.000 0.000 0.290 121 H C -0.384 174.946 175.328 0.003 0.000 1.264 121 H CA 0.452 56.499 56.048 -0.002 0.000 1.140 121 H CB -1.120 28.641 29.762 -0.001 0.000 1.343 121 H HN 0.583 nan 8.280 nan 0.000 0.403 122 E N 1.144 121.407 120.200 0.104 0.000 3.284 122 E HA 0.148 4.498 4.350 0.000 0.000 0.277 122 E C -0.611 176.014 176.600 0.043 0.000 1.218 122 E CA -0.078 56.360 56.400 0.063 0.000 0.925 122 E CB 1.371 31.102 29.700 0.052 0.000 1.409 122 E HN 0.262 nan 8.360 nan 0.000 0.388 123 T N 0.319 114.895 114.554 0.037 0.000 2.855 123 T HA 0.438 4.788 4.350 0.000 0.000 0.281 123 T C -0.527 174.187 174.700 0.023 0.000 1.007 123 T CA -0.510 61.602 62.100 0.021 0.000 1.009 123 T CB 0.812 69.688 68.868 0.013 0.000 0.983 123 T HN 0.241 nan 8.240 nan 0.000 0.455 124 N N 1.741 120.452 118.700 0.018 0.000 2.361 124 N HA 0.704 5.445 4.740 0.000 0.000 0.302 124 N C -1.250 174.279 175.510 0.032 0.000 1.074 124 N CA -0.864 52.208 53.050 0.037 0.000 0.850 124 N CB 1.860 40.371 38.487 0.041 0.000 1.228 124 N HN 0.835 nan 8.380 nan 0.000 0.491 125 A N 2.080 124.930 122.820 0.051 0.000 2.572 125 A HA 0.621 4.941 4.320 0.000 0.000 0.295 125 A C -1.790 175.847 177.584 0.087 0.000 1.072 125 A CA -0.554 51.510 52.037 0.045 0.000 0.691 125 A CB 1.614 20.622 19.000 0.014 0.000 1.291 125 A HN 0.550 nan 8.150 nan 0.000 0.404 126 L N 2.044 123.326 121.223 0.098 0.000 2.470 126 L HA 0.650 4.990 4.340 0.000 0.000 0.268 126 L C -1.721 175.218 176.870 0.116 0.000 0.964 126 L CA -0.344 54.587 54.840 0.153 0.000 0.839 126 L CB 2.099 44.305 42.059 0.244 0.000 1.276 126 L HN 1.112 nan 8.230 nan 0.000 0.403 127 H N 4.622 123.670 119.070 -0.036 0.000 2.856 127 H HA 0.657 5.213 4.556 0.000 0.000 0.355 127 H C -1.661 173.557 175.328 -0.184 0.000 1.079 127 H CA -0.451 55.492 56.048 -0.176 0.000 1.240 127 H CB 1.666 31.330 29.762 -0.162 0.000 1.701 127 H HN 0.397 nan 8.280 nan 0.000 0.527 128 F N 3.131 122.469 119.950 -1.020 0.000 2.588 128 F HA 0.610 5.137 4.527 0.000 0.000 0.310 128 F C -1.524 173.584 175.800 -1.152 0.000 1.082 128 F CA -1.356 56.018 58.000 -1.043 0.000 0.929 128 F CB 1.703 39.993 39.000 -1.183 0.000 1.254 128 F HN 0.595 nan 8.300 nan 0.000 0.455 129 M N 3.671 122.822 119.600 -0.749 0.000 2.326 129 M HA 0.671 5.151 4.480 0.000 0.000 0.292 129 M C -2.517 173.461 176.300 -0.537 0.000 1.081 129 M CA -0.362 54.630 55.300 -0.514 0.000 0.919 129 M CB 1.850 34.303 32.600 -0.245 0.000 1.634 129 M HN 0.649 nan 8.290 nan 0.000 0.451 130 F N 3.851 123.781 119.950 -0.032 0.000 2.445 130 F HA 0.452 4.979 4.527 0.000 0.000 0.348 130 F C 0.519 176.210 175.800 -0.182 0.000 1.125 130 F CA -0.658 57.230 58.000 -0.186 0.000 0.983 130 F CB 1.197 39.953 39.000 -0.406 0.000 1.198 130 F HN 0.622 nan 8.300 nan 0.000 0.436 131 N N 1.390 120.082 118.700 -0.013 0.000 2.205 131 N HA 0.027 4.767 4.740 0.000 0.000 0.201 131 N C -0.385 175.119 175.510 -0.009 0.000 1.128 131 N CA 0.344 53.409 53.050 0.024 0.000 0.867 131 N CB 0.775 39.285 38.487 0.038 0.000 0.996 131 N HN 0.564 nan 8.380 nan 0.000 0.503 132 Q N 0.005 119.728 119.800 -0.130 0.000 2.320 132 Q HA 0.266 4.606 4.340 0.000 0.000 0.272 132 Q C -1.806 174.053 176.000 -0.235 0.000 1.023 132 Q CA -0.368 55.397 55.803 -0.064 0.000 0.855 132 Q CB 1.311 30.059 28.738 0.017 0.000 1.367 132 Q HN -0.113 nan 8.270 nan 0.000 0.406 133 F N 1.127 121.142 119.950 0.109 0.000 2.480 133 F HA 0.495 5.022 4.527 0.000 0.000 0.329 133 F C 0.749 176.574 175.800 0.042 0.000 1.091 133 F CA -0.278 57.752 58.000 0.050 0.000 0.972 133 F CB 2.097 41.103 39.000 0.010 0.000 1.150 133 F HN 0.505 nan 8.300 nan 0.000 0.467 134 S N 1.774 117.589 115.700 0.191 0.000 2.704 134 S HA 0.436 4.906 4.470 0.000 0.000 0.305 134 S C 0.835 175.494 174.600 0.098 0.000 1.107 134 S CA -0.888 57.384 58.200 0.121 0.000 0.993 134 S CB 1.778 65.028 63.200 0.084 0.000 1.110 134 S HN 0.541 nan 8.310 nan 0.000 0.534 135 K N 0.255 120.696 120.400 0.067 0.000 2.160 135 K HA -0.099 4.221 4.320 0.000 0.000 0.206 135 K C -0.033 176.587 176.600 0.033 0.000 1.047 135 K CA 1.588 57.902 56.287 0.045 0.000 0.930 135 K CB -0.502 32.019 32.500 0.035 0.000 0.720 135 K HN 0.793 nan 8.250 nan 0.000 0.450 136 D N 0.548 120.968 120.400 0.033 0.000 2.375 136 D HA 0.033 4.673 4.640 0.000 0.000 0.259 136 D C -1.214 175.101 176.300 0.026 0.000 1.235 136 D CA -0.364 53.648 54.000 0.020 0.000 0.924 136 D CB 0.719 41.526 40.800 0.012 0.000 1.143 136 D HN -0.261 nan 8.370 nan 0.000 0.529 137 Q N 3.056 122.875 119.800 0.031 0.000 2.571 137 Q HA 0.230 4.570 4.340 0.000 0.000 0.222 137 Q C 0.595 176.600 176.000 0.009 0.000 1.167 137 Q CA -0.148 55.678 55.803 0.038 0.000 0.966 137 Q CB 0.625 29.398 28.738 0.059 0.000 1.274 137 Q HN 0.313 nan 8.270 nan 0.000 0.552 138 K N 1.159 121.548 120.400 -0.019 0.000 2.442 138 K HA -0.105 4.215 4.320 0.000 0.000 0.198 138 K C 0.104 176.613 176.600 -0.151 0.000 1.042 138 K CA 1.151 57.391 56.287 -0.079 0.000 0.958 138 K CB 0.348 32.776 32.500 -0.121 0.000 0.766 138 K HN 0.583 nan 8.250 nan 0.000 0.474 139 D N 0.308 120.653 120.400 -0.092 0.000 2.325 139 D HA 0.024 4.664 4.640 0.000 0.000 0.225 139 D C 0.116 176.380 176.300 -0.060 0.000 1.096 139 D CA 0.105 54.010 54.000 -0.159 0.000 0.844 139 D CB -0.075 40.707 40.800 -0.030 0.000 0.925 139 D HN 0.048 nan 8.370 nan 0.000 0.513 140 L N 0.404 121.645 121.223 0.030 0.000 2.386 140 L HA 0.460 4.800 4.340 0.000 0.000 0.271 140 L C -0.319 176.587 176.870 0.060 0.000 0.993 140 L CA -1.054 53.809 54.840 0.039 0.000 0.819 140 L CB 2.622 44.688 42.059 0.012 0.000 1.294 140 L HN -0.198 nan 8.230 nan 0.000 0.414 141 I N 4.242 124.821 120.570 0.015 0.000 2.301 141 I HA 0.250 4.420 4.170 0.000 0.000 0.292 141 I C -0.307 175.800 176.117 -0.017 0.000 1.046 141 I CA -0.201 61.085 61.300 -0.024 0.000 1.282 141 I CB 0.820 38.750 38.000 -0.118 0.000 1.409 141 I HN 0.330 nan 8.210 nan 0.000 0.484 142 L N 7.414 128.626 121.223 -0.017 0.000 2.292 142 L HA 0.413 4.753 4.340 0.000 0.000 0.284 142 L C -0.069 176.780 176.870 -0.035 0.000 1.065 142 L CA -0.367 54.454 54.840 -0.031 0.000 0.806 142 L CB 0.907 42.943 42.059 -0.038 0.000 1.175 142 L HN 0.579 nan 8.230 nan 0.000 0.431 143 Q N 1.349 121.125 119.800 -0.040 0.000 2.351 143 Q HA 0.602 4.942 4.340 0.000 0.000 0.273 143 Q C 0.503 176.470 176.000 -0.054 0.000 1.077 143 Q CA -0.190 55.586 55.803 -0.046 0.000 0.843 143 Q CB 2.381 31.091 28.738 -0.045 0.000 1.367 143 Q HN 0.809 nan 8.270 nan 0.000 0.449 144 G N 1.779 110.546 108.800 -0.055 0.000 2.583 144 G HA2 -0.322 3.638 3.960 0.000 0.000 0.292 144 G HA3 -0.322 3.638 3.960 0.000 0.000 0.292 144 G C -0.011 174.860 174.900 -0.050 0.000 1.203 144 G CA 0.407 45.474 45.100 -0.056 0.000 0.987 144 G HN 0.758 nan 8.290 nan 0.000 0.554 145 D N 2.047 122.416 120.400 -0.052 0.000 2.340 145 D HA 0.417 5.057 4.640 0.000 0.000 0.220 145 D C 1.442 177.711 176.300 -0.053 0.000 1.039 145 D CA 0.907 54.879 54.000 -0.047 0.000 0.866 145 D CB -0.230 40.544 40.800 -0.044 0.000 0.913 145 D HN 0.839 nan 8.370 nan 0.000 0.523 146 A N 0.996 123.778 122.820 -0.063 0.000 2.477 146 A HA 0.423 4.743 4.320 0.000 0.000 0.246 146 A C 0.796 178.337 177.584 -0.072 0.000 1.078 146 A CA 0.108 52.098 52.037 -0.079 0.000 0.770 146 A CB 0.170 19.115 19.000 -0.093 0.000 1.011 146 A HN 0.168 nan 8.150 nan 0.000 0.494 147 T N -0.828 113.676 114.554 -0.083 0.000 2.883 147 T HA 0.805 5.155 4.350 0.000 0.000 0.301 147 T C -0.297 174.349 174.700 -0.089 0.000 1.158 147 T CA -0.087 61.974 62.100 -0.066 0.000 1.007 147 T CB 1.557 70.399 68.868 -0.042 0.000 1.186 147 T HN 1.163 nan 8.240 nan 0.000 0.499 148 T N -2.450 112.070 114.554 -0.057 0.000 2.907 148 T HA 0.757 5.107 4.350 0.000 0.000 0.290 148 T C 1.154 175.865 174.700 0.019 0.000 1.066 148 T CA -0.194 61.879 62.100 -0.046 0.000 1.012 148 T CB 1.133 69.999 68.868 -0.002 0.000 1.184 148 T HN 2.100 nan 8.240 nan 0.000 0.522 149 G N 0.116 108.960 108.800 0.073 0.000 2.241 149 G HA2 -0.346 3.614 3.960 0.000 0.000 0.244 149 G HA3 -0.346 3.614 3.960 0.000 0.000 0.244 149 G C 1.044 175.984 174.900 0.067 0.000 0.998 149 G CA 0.832 45.983 45.100 0.085 0.000 0.621 149 G HN 0.999 nan 8.290 nan 0.000 0.519 150 T N 0.470 115.051 114.554 0.046 0.000 2.505 150 T HA -0.123 4.227 4.350 0.000 0.000 0.259 150 T C 1.316 176.050 174.700 0.057 0.000 1.158 150 T CA 2.091 64.216 62.100 0.042 0.000 1.190 150 T CB -0.237 68.648 68.868 0.029 0.000 0.864 150 T HN 0.510 nan 8.240 nan 0.000 0.413 151 D N 0.084 120.527 120.400 0.071 0.000 3.008 151 D HA 0.353 4.993 4.640 0.000 0.000 0.312 151 D C 0.822 177.185 176.300 0.106 0.000 1.361 151 D CA 0.359 54.404 54.000 0.076 0.000 0.858 151 D CB -0.726 40.115 40.800 0.068 0.000 1.098 151 D HN 0.535 nan 8.370 nan 0.000 0.482 152 G N 1.219 110.093 108.800 0.123 0.000 2.160 152 G HA2 -0.277 3.683 3.960 0.000 0.000 0.251 152 G HA3 -0.277 3.683 3.960 0.000 0.000 0.251 152 G C 0.045 175.114 174.900 0.282 0.000 1.008 152 G CA -0.120 45.083 45.100 0.173 0.000 0.724 152 G HN 0.443 nan 8.290 nan 0.000 0.514 153 N N -0.893 117.942 118.700 0.225 0.000 2.471 153 N HA 0.700 5.440 4.740 0.000 0.000 0.288 153 N C -0.481 175.009 175.510 -0.034 0.000 1.220 153 N CA -0.815 52.364 53.050 0.216 0.000 0.893 153 N CB 1.639 40.198 38.487 0.121 0.000 1.256 153 N HN 0.341 nan 8.380 nan 0.000 0.534 154 L N 0.840 121.836 121.223 -0.379 0.000 2.265 154 L HA 0.396 4.736 4.340 0.000 0.000 0.289 154 L C -0.479 176.228 176.870 -0.271 0.000 1.033 154 L CA -0.147 54.333 54.840 -0.600 0.000 0.814 154 L CB 0.556 41.852 42.059 -1.270 0.000 1.203 154 L HN 0.275 nan 8.230 nan 0.000 0.423 155 E N 5.829 125.927 120.200 -0.169 0.000 2.046 155 E HA 0.188 4.538 4.350 0.000 0.000 0.279 155 E C 0.768 177.302 176.600 -0.110 0.000 0.989 155 E CA -0.085 56.257 56.400 -0.096 0.000 0.798 155 E CB 1.493 31.162 29.700 -0.052 0.000 1.086 155 E HN 0.796 nan 8.360 nan 0.000 0.399 156 L N 1.512 122.669 121.223 -0.110 0.000 2.217 156 L HA -0.071 4.269 4.340 0.000 0.000 0.211 156 L C 1.165 177.989 176.870 -0.077 0.000 1.107 156 L CA 1.040 55.813 54.840 -0.112 0.000 0.783 156 L CB -0.111 41.874 42.059 -0.124 0.000 0.919 156 L HN 0.385 nan 8.230 nan 0.000 0.442 157 T N -3.438 111.085 114.554 -0.052 0.000 2.916 157 T HA 0.391 4.741 4.350 0.000 0.000 0.292 157 T C -0.109 174.574 174.700 -0.028 0.000 1.064 157 T CA -0.937 61.139 62.100 -0.039 0.000 1.011 157 T CB 1.987 70.838 68.868 -0.027 0.000 1.152 157 T HN -0.075 nan 8.240 nan 0.000 0.510 158 R N 0.214 120.699 120.500 -0.026 0.000 2.538 158 R HA 0.424 4.764 4.340 0.000 0.000 0.282 158 R C -0.797 175.498 176.300 -0.008 0.000 1.009 158 R CA -0.040 56.049 56.100 -0.019 0.000 1.063 158 R CB 0.193 30.481 30.300 -0.020 0.000 0.945 158 R HN 0.517 nan 8.270 nan 0.000 0.414 159 V N 3.803 123.714 119.914 -0.005 0.000 2.733 159 V HA 0.288 4.408 4.120 0.000 0.000 0.306 159 V C -0.287 175.809 176.094 0.003 0.000 1.084 159 V CA -0.519 61.784 62.300 0.004 0.000 0.905 159 V CB 2.228 34.057 31.823 0.010 0.000 1.010 159 V HN 1.007 nan 8.190 nan 0.000 0.424 160 S N 4.468 120.172 115.700 0.005 0.000 2.596 160 S HA 0.195 4.665 4.470 0.000 0.000 0.260 160 S C 1.334 175.939 174.600 0.008 0.000 1.336 160 S CA 0.243 58.446 58.200 0.005 0.000 0.993 160 S CB 1.162 64.365 63.200 0.005 0.000 0.923 160 S HN 1.110 nan 8.310 nan 0.000 0.567 161 S N 1.542 117.246 115.700 0.007 0.000 2.400 161 S HA -0.170 4.301 4.470 0.000 0.000 0.232 161 S C 1.621 176.228 174.600 0.011 0.000 1.025 161 S CA 1.206 59.411 58.200 0.009 0.000 0.993 161 S CB -0.871 62.333 63.200 0.007 0.000 0.808 161 S HN 0.926 nan 8.310 nan 0.000 0.478 162 N N 0.946 119.653 118.700 0.011 0.000 2.362 162 N HA 0.118 4.858 4.740 0.000 0.000 0.204 162 N C 1.004 176.524 175.510 0.015 0.000 1.166 162 N CA 0.750 53.807 53.050 0.013 0.000 0.831 162 N CB 0.006 38.499 38.487 0.011 0.000 1.008 162 N HN 0.488 nan 8.380 nan 0.000 0.472 163 G N -0.131 108.680 108.800 0.017 0.000 2.159 163 G HA2 -0.266 3.694 3.960 0.000 0.000 0.256 163 G HA3 -0.266 3.694 3.960 0.000 0.000 0.256 163 G C -0.329 174.584 174.900 0.022 0.000 0.977 163 G CA 0.273 45.386 45.100 0.021 0.000 0.652 163 G HN 0.438 nan 8.290 nan 0.000 0.531 164 S N 3.254 118.965 115.700 0.018 0.000 2.465 164 S HA 0.529 4.999 4.470 0.000 0.000 0.279 164 S C -1.713 172.898 174.600 0.018 0.000 1.201 164 S CA -0.791 57.420 58.200 0.019 0.000 1.053 164 S CB 1.911 65.120 63.200 0.016 0.000 0.953 164 S HN 0.399 nan 8.310 nan 0.000 0.488 165 P HA 0.022 nan 4.420 nan 0.000 0.265 165 P C -0.810 176.499 177.300 0.014 0.000 1.193 165 P CA -0.208 62.906 63.100 0.022 0.000 0.765 165 P CB 0.520 32.242 31.700 0.035 0.000 0.823 166 Q N 1.314 121.116 119.800 0.004 0.000 2.226 166 Q HA 0.500 4.840 4.340 0.000 0.000 0.256 166 Q C 0.773 176.766 176.000 -0.012 0.000 0.962 166 Q CA -0.536 55.264 55.803 -0.005 0.000 0.887 166 Q CB 1.696 30.428 28.738 -0.011 0.000 1.282 166 Q HN 0.533 nan 8.270 nan 0.000 0.449 167 G N -0.125 108.661 108.800 -0.024 0.000 2.562 167 G HA2 0.283 4.243 3.960 0.000 0.000 0.275 167 G HA3 0.283 4.243 3.960 0.000 0.000 0.275 167 G C -0.212 174.660 174.900 -0.046 0.000 1.196 167 G CA -0.360 44.715 45.100 -0.041 0.000 0.908 167 G HN 0.645 nan 8.290 nan 0.000 0.524 168 S N -1.575 114.091 115.700 -0.057 0.000 3.549 168 S HA -0.176 4.294 4.470 0.000 0.000 0.366 168 S C 0.479 175.052 174.600 -0.045 0.000 1.012 168 S CA 1.002 59.170 58.200 -0.054 0.000 1.141 168 S CB -1.465 61.703 63.200 -0.055 0.000 0.910 168 S HN 1.059 nan 8.310 nan 0.000 0.471 169 S N -0.406 115.269 115.700 -0.041 0.000 2.578 169 S HA 0.857 5.327 4.470 0.000 0.000 0.301 169 S C -0.575 173.997 174.600 -0.046 0.000 1.091 169 S CA -0.152 58.024 58.200 -0.040 0.000 1.032 169 S CB 2.103 65.284 63.200 -0.033 0.000 1.064 169 S HN 0.950 nan 8.310 nan 0.000 0.508 170 V N 2.389 122.271 119.914 -0.053 0.000 2.924 170 V HA 0.842 4.962 4.120 0.000 0.000 0.300 170 V C -0.392 175.659 176.094 -0.072 0.000 1.227 170 V CA 0.465 62.725 62.300 -0.066 0.000 0.954 170 V CB 1.452 33.231 31.823 -0.073 0.000 1.055 170 V HN 1.199 nan 8.190 nan 0.000 0.429 171 G N 5.498 114.249 108.800 -0.082 0.000 2.698 171 G HA2 0.802 4.762 3.960 0.000 0.000 0.293 171 G HA3 0.802 4.762 3.960 0.000 0.000 0.293 171 G C -1.784 173.063 174.900 -0.089 0.000 1.437 171 G CA -0.904 44.148 45.100 -0.081 0.000 0.852 171 G HN 0.813 nan 8.290 nan 0.000 0.499 172 R N -0.567 119.891 120.500 -0.070 0.000 2.740 172 R HA 0.765 5.105 4.340 0.000 0.000 0.273 172 R C -1.086 175.197 176.300 -0.028 0.000 0.998 172 R CA -0.978 55.105 56.100 -0.028 0.000 0.900 172 R CB 2.640 32.962 30.300 0.036 0.000 1.223 172 R HN 0.799 nan 8.270 nan 0.000 0.466 173 A N 3.271 126.065 122.820 -0.043 0.000 2.319 173 A HA 0.590 4.910 4.320 0.000 0.000 0.310 173 A C -0.907 176.699 177.584 0.035 0.000 1.152 173 A CA -0.682 51.336 52.037 -0.032 0.000 0.783 173 A CB 0.918 19.863 19.000 -0.093 0.000 1.184 173 A HN 0.395 nan 8.150 nan 0.000 0.474 174 L N 2.236 123.499 121.223 0.066 0.000 2.346 174 L HA 0.482 4.822 4.340 0.000 0.000 0.274 174 L C -0.319 176.623 176.870 0.121 0.000 1.007 174 L CA -0.465 54.409 54.840 0.056 0.000 0.818 174 L CB 1.485 43.525 42.059 -0.032 0.000 1.284 174 L HN 0.808 nan 8.230 nan 0.000 0.424 175 F N 1.127 121.061 119.950 -0.028 0.000 2.518 175 F HA 0.017 4.545 4.527 0.000 0.000 0.359 175 F C 1.115 176.859 175.800 -0.092 0.000 1.118 175 F CA 0.171 58.049 58.000 -0.203 0.000 1.287 175 F CB 0.463 39.106 39.000 -0.595 0.000 1.132 175 F HN 0.382 nan 8.300 nan 0.000 0.587 176 Y N 4.117 123.876 120.300 -0.903 0.000 2.114 176 Y HA -0.066 4.484 4.550 0.000 0.000 0.282 176 Y C 1.323 176.945 175.900 -0.464 0.000 1.165 176 Y CA 1.633 59.359 58.100 -0.622 0.000 1.148 176 Y CB -0.525 37.567 38.460 -0.613 0.000 0.972 176 Y HN 0.590 nan 8.280 nan 0.000 0.504 177 A N 0.970 123.563 122.820 -0.378 0.000 2.366 177 A HA 0.341 4.662 4.320 0.000 0.000 0.272 177 A C -2.375 175.283 177.584 0.123 0.000 1.135 177 A CA -1.471 50.568 52.037 0.003 0.000 0.804 177 A CB -0.417 18.691 19.000 0.180 0.000 1.064 177 A HN 0.152 nan 8.150 nan 0.000 0.499 178 P HA 0.136 nan 4.420 nan 0.000 0.264 178 P C -0.694 176.841 177.300 0.391 0.000 1.179 178 P CA 0.234 63.464 63.100 0.217 0.000 0.763 178 P CB 0.424 32.224 31.700 0.167 0.000 0.806 179 V N 3.185 123.297 119.914 0.330 0.000 2.513 179 V HA 0.181 4.301 4.120 0.000 0.000 0.299 179 V C 0.150 176.272 176.094 0.048 0.000 1.035 179 V CA -0.467 61.988 62.300 0.257 0.000 0.889 179 V CB 1.261 33.200 31.823 0.194 0.000 0.988 179 V HN 0.563 nan 8.190 nan 0.000 0.440 180 H N 4.306 123.128 119.070 -0.413 0.000 2.969 180 H HA 0.243 4.799 4.556 0.000 0.000 0.269 180 H C 0.795 175.876 175.328 -0.413 0.000 1.223 180 H CA -0.725 54.711 56.048 -1.020 0.000 1.400 180 H CB 0.715 29.729 29.762 -1.246 0.000 1.500 180 H HN 0.697 nan 8.280 nan 0.000 0.486 181 I N 3.398 123.892 120.570 -0.127 0.000 3.419 181 I HA 0.099 4.269 4.170 0.000 0.000 0.286 181 I C 0.117 176.338 176.117 0.174 0.000 1.268 181 I CA -0.175 61.175 61.300 0.083 0.000 1.414 181 I CB -0.199 37.920 38.000 0.199 0.000 1.074 181 I HN 0.381 nan 8.210 nan 0.000 0.457 182 W N 1.845 123.116 121.300 -0.048 0.000 3.146 182 W HA 0.723 5.383 4.660 0.000 0.000 0.319 182 W C -1.462 174.977 176.519 -0.132 0.000 1.258 182 W CA -1.032 56.286 57.345 -0.045 0.000 1.189 182 W CB 0.928 30.420 29.460 0.053 0.000 1.412 182 W HN 0.141 nan 8.180 nan 0.000 0.567 183 E N -0.347 120.023 120.200 0.282 0.000 2.378 183 E HA 0.366 4.716 4.350 0.000 0.000 0.283 183 E C -0.481 176.307 176.600 0.313 0.000 0.979 183 E CA -0.626 55.851 56.400 0.128 0.000 0.795 183 E CB 1.745 31.274 29.700 -0.285 0.000 1.221 183 E HN 0.189 nan 8.360 nan 0.000 0.428 184 S N 1.325 117.233 115.700 0.348 0.000 2.407 184 S HA -0.201 4.269 4.470 0.000 0.000 0.235 184 S C 1.387 176.071 174.600 0.139 0.000 1.036 184 S CA 1.879 60.231 58.200 0.254 0.000 1.013 184 S CB -0.398 62.945 63.200 0.237 0.000 0.820 184 S HN 0.672 nan 8.310 nan 0.000 0.476 185 S N 0.275 116.035 115.700 0.100 0.000 2.572 185 S HA 0.619 5.089 4.470 0.000 0.000 0.228 185 S C 0.314 174.940 174.600 0.043 0.000 0.963 185 S CA -0.225 58.014 58.200 0.064 0.000 0.939 185 S CB 0.186 63.421 63.200 0.058 0.000 0.804 185 S HN 0.444 nan 8.310 nan 0.000 0.480 186 A N 1.652 124.499 122.820 0.044 0.000 2.388 186 A HA 0.582 4.902 4.320 0.000 0.000 0.257 186 A C 1.269 178.867 177.584 0.024 0.000 1.095 186 A CA -0.284 51.767 52.037 0.024 0.000 0.791 186 A CB 0.466 19.476 19.000 0.017 0.000 1.029 186 A HN 0.871 nan 8.150 nan 0.000 0.489 187 V N 0.992 120.912 119.914 0.010 0.000 3.052 187 V HA 0.244 4.364 4.120 0.000 0.000 0.254 187 V C 0.344 176.435 176.094 -0.005 0.000 1.100 187 V CA 0.782 63.083 62.300 0.002 0.000 1.112 187 V CB -0.827 30.993 31.823 -0.005 0.000 0.738 187 V HN 0.550 nan 8.190 nan 0.000 0.469 188 V N 0.400 120.311 119.914 -0.004 0.000 2.733 188 V HA 0.899 5.019 4.120 0.000 0.000 0.306 188 V C -0.368 175.729 176.094 0.005 0.000 1.084 188 V CA -0.165 62.126 62.300 -0.014 0.000 0.905 188 V CB 1.208 33.013 31.823 -0.030 0.000 1.010 188 V HN 0.573 nan 8.190 nan 0.000 0.424 189 A N 3.176 126.011 122.820 0.026 0.000 2.374 189 A HA 1.011 5.331 4.320 0.000 0.000 0.305 189 A C -0.300 177.334 177.584 0.084 0.000 1.053 189 A CA -0.214 51.870 52.037 0.079 0.000 0.726 189 A CB 1.885 20.980 19.000 0.158 0.000 1.229 189 A HN 1.420 nan 8.150 nan 0.000 0.431 190 S N 0.592 116.342 115.700 0.084 0.000 2.579 190 S HA 0.915 5.385 4.470 0.000 0.000 0.272 190 S C -0.809 173.857 174.600 0.110 0.000 1.141 190 S CA -0.666 57.556 58.200 0.036 0.000 0.843 190 S CB 1.429 64.584 63.200 -0.075 0.000 1.122 190 S HN 1.867 nan 8.310 nan 0.000 0.468 191 F N -1.206 118.757 119.950 0.021 0.000 2.645 191 F HA 0.912 5.439 4.527 0.000 0.000 0.310 191 F C -1.359 174.372 175.800 -0.115 0.000 1.102 191 F CA -0.928 56.987 58.000 -0.142 0.000 0.952 191 F CB 1.258 40.225 39.000 -0.055 0.000 1.326 191 F HN 0.896 nan 8.300 nan 0.000 0.456 192 E N 1.708 121.914 120.200 0.009 0.000 2.343 192 E HA 0.808 5.158 4.350 0.000 0.000 0.278 192 E C -1.938 174.678 176.600 0.026 0.000 0.910 192 E CA -1.405 55.004 56.400 0.014 0.000 0.757 192 E CB 2.269 31.928 29.700 -0.068 0.000 1.218 192 E HN 1.110 nan 8.360 nan 0.000 0.435 193 A N 1.775 124.659 122.820 0.106 0.000 2.498 193 A HA 0.854 5.174 4.320 0.000 0.000 0.298 193 A C -0.912 176.741 177.584 0.114 0.000 1.075 193 A CA -0.646 51.471 52.037 0.134 0.000 0.714 193 A CB 2.282 21.227 19.000 -0.092 0.000 1.299 193 A HN 0.520 nan 8.150 nan 0.000 0.407 194 T N 1.392 116.082 114.554 0.226 0.000 2.993 194 T HA 0.691 5.041 4.350 0.000 0.000 0.312 194 T C -1.175 173.727 174.700 0.336 0.000 1.115 194 T CA -0.212 61.948 62.100 0.101 0.000 1.027 194 T CB 0.910 69.817 68.868 0.064 0.000 1.116 194 T HN 1.189 nan 8.240 nan 0.000 0.464 195 F N -0.754 119.267 119.950 0.119 0.000 2.654 195 F HA 0.806 5.333 4.527 0.000 0.000 0.308 195 F C -0.371 175.517 175.800 0.148 0.000 1.108 195 F CA -1.145 56.985 58.000 0.216 0.000 0.957 195 F CB 1.057 40.163 39.000 0.178 0.000 1.309 195 F HN 0.554 nan 8.300 nan 0.000 0.446 196 T N 0.457 115.197 114.554 0.311 0.000 2.888 196 T HA 0.845 5.195 4.350 0.000 0.000 0.284 196 T C -0.984 173.880 174.700 0.275 0.000 1.017 196 T CA -0.575 61.570 62.100 0.075 0.000 1.022 196 T CB 1.734 70.611 68.868 0.015 0.000 1.013 196 T HN 0.953 nan 8.240 nan 0.000 0.465 197 F N 0.216 120.268 119.950 0.171 0.000 2.629 197 F HA 0.824 5.351 4.527 0.000 0.000 0.316 197 F C -1.710 174.196 175.800 0.177 0.000 1.081 197 F CA -1.894 56.229 58.000 0.205 0.000 0.954 197 F CB 1.735 40.899 39.000 0.274 0.000 1.337 197 F HN 0.668 nan 8.300 nan 0.000 0.474 198 L N 3.107 124.539 121.223 0.348 0.000 2.457 198 L HA 0.564 4.904 4.340 0.000 0.000 0.266 198 L C -1.659 175.398 176.870 0.311 0.000 0.979 198 L CA -0.494 54.501 54.840 0.259 0.000 0.857 198 L CB 1.436 43.591 42.059 0.160 0.000 1.213 198 L HN 0.708 nan 8.230 nan 0.000 0.418 199 I N 5.697 126.493 120.570 0.375 0.000 2.330 199 I HA 0.330 4.500 4.170 0.000 0.000 0.289 199 I C -0.595 175.637 176.117 0.193 0.000 1.001 199 I CA -0.416 61.059 61.300 0.292 0.000 1.193 199 I CB 1.330 39.543 38.000 0.355 0.000 1.345 199 I HN 0.489 nan 8.210 nan 0.000 0.461 200 K N 3.794 124.273 120.400 0.131 0.000 2.482 200 K HA 0.619 4.939 4.320 0.000 0.000 0.251 200 K C -1.072 175.571 176.600 0.071 0.000 0.936 200 K CA -0.682 55.657 56.287 0.087 0.000 0.791 200 K CB 2.333 34.874 32.500 0.068 0.000 1.213 200 K HN 0.326 nan 8.250 nan 0.000 0.428 201 S N 2.203 117.936 115.700 0.056 0.000 2.509 201 S HA 0.435 4.905 4.470 0.000 0.000 0.297 201 S C -1.516 173.104 174.600 0.034 0.000 1.118 201 S CA -1.777 56.455 58.200 0.052 0.000 1.074 201 S CB 0.963 64.195 63.200 0.054 0.000 1.038 201 S HN 0.710 nan 8.310 nan 0.000 0.498 202 P HA 0.057 nan 4.420 nan 0.000 0.217 202 P C -0.282 177.030 177.300 0.020 0.000 1.154 202 P CA 0.562 63.677 63.100 0.025 0.000 0.841 202 P CB -0.491 31.227 31.700 0.031 0.000 0.790 203 D N 0.224 120.653 120.400 0.048 0.000 2.357 203 D HA 0.048 4.688 4.640 0.000 0.000 0.242 203 D C 1.320 177.583 176.300 -0.062 0.000 1.153 203 D CA -0.184 53.843 54.000 0.046 0.000 0.918 203 D CB 0.161 41.075 40.800 0.191 0.000 1.181 203 D HN -0.032 nan 8.370 nan 0.000 0.435 204 S N 0.177 115.765 115.700 -0.187 0.000 2.441 204 S HA -0.251 4.219 4.470 0.000 0.000 0.242 204 S C 0.050 174.242 174.600 -0.680 0.000 1.018 204 S CA 0.946 58.869 58.200 -0.461 0.000 0.988 204 S CB -0.938 61.895 63.200 -0.611 0.000 0.778 204 S HN 0.705 nan 8.310 nan 0.000 0.498 205 H N 1.092 120.045 119.070 -0.196 0.000 3.078 205 H HA 0.497 5.053 4.556 0.000 0.000 0.319 205 H C -2.970 172.312 175.328 -0.077 0.000 0.995 205 H CA -2.119 53.801 56.048 -0.213 0.000 1.417 205 H CB 0.930 30.436 29.762 -0.428 0.000 1.598 205 H HN 0.125 nan 8.280 nan 0.000 0.515 206 P HA 0.282 nan 4.420 nan 0.000 0.268 206 P C -0.524 176.906 177.300 0.217 0.000 1.208 206 P CA 0.019 63.202 63.100 0.138 0.000 0.777 206 P CB 1.260 33.016 31.700 0.093 0.000 0.875 207 A N 1.659 124.585 122.820 0.178 0.000 2.605 207 A HA 0.389 4.709 4.320 0.000 0.000 0.294 207 A C -0.010 177.629 177.584 0.092 0.000 1.062 207 A CA -0.485 51.643 52.037 0.152 0.000 0.682 207 A CB 0.842 19.842 19.000 -0.001 0.000 1.278 207 A HN 0.467 nan 8.150 nan 0.000 0.410 208 D N -0.200 120.243 120.400 0.071 0.000 2.454 208 D HA 0.408 5.048 4.640 0.000 0.000 0.219 208 D C 0.784 177.155 176.300 0.117 0.000 1.081 208 D CA 1.628 55.686 54.000 0.097 0.000 0.867 208 D CB 1.359 42.185 40.800 0.044 0.000 1.054 208 D HN 1.306 nan 8.370 nan 0.000 0.500 209 G N 0.439 109.292 108.800 0.088 0.000 2.369 209 G HA2 0.188 4.148 3.960 0.000 0.000 0.307 209 G HA3 0.188 4.148 3.960 0.000 0.000 0.307 209 G C -1.759 173.149 174.900 0.015 0.000 1.327 209 G CA -0.884 44.262 45.100 0.077 0.000 0.963 209 G HN 0.021 nan 8.290 nan 0.000 0.590 210 I N 0.335 120.887 120.570 -0.030 0.000 2.689 210 I HA 0.747 4.917 4.170 0.000 0.000 0.299 210 I C 0.280 176.350 176.117 -0.078 0.000 1.059 210 I CA -0.948 60.298 61.300 -0.091 0.000 1.055 210 I CB 2.221 40.132 38.000 -0.148 0.000 1.243 210 I HN 1.087 nan 8.210 nan 0.000 0.425 211 A N 4.561 127.334 122.820 -0.078 0.000 2.449 211 A HA 0.714 5.034 4.320 0.000 0.000 0.302 211 A C -1.551 176.051 177.584 0.030 0.000 1.048 211 A CA -0.407 51.638 52.037 0.013 0.000 0.708 211 A CB 1.438 20.453 19.000 0.025 0.000 1.274 211 A HN 0.557 nan 8.150 nan 0.000 0.410 212 F N 3.140 123.095 119.950 0.009 0.000 2.408 212 F HA 0.759 5.286 4.527 0.000 0.000 0.344 212 F C -0.814 175.071 175.800 0.141 0.000 1.112 212 F CA -1.320 56.672 58.000 -0.014 0.000 1.096 212 F CB 0.743 39.843 39.000 0.167 0.000 1.129 212 F HN 0.588 nan 8.300 nan 0.000 0.486 213 F N 5.084 124.518 119.950 -0.861 0.000 2.629 213 F HA 0.833 5.360 4.527 0.000 0.000 0.316 213 F C -1.947 173.448 175.800 -0.675 0.000 1.081 213 F CA -1.714 55.941 58.000 -0.575 0.000 0.954 213 F CB 1.193 39.987 39.000 -0.344 0.000 1.337 213 F HN 0.282 nan 8.300 nan 0.000 0.474 214 I N 2.234 122.661 120.570 -0.238 0.000 2.498 214 I HA 0.639 4.809 4.170 0.000 0.000 0.290 214 I C -0.711 175.425 176.117 0.032 0.000 1.032 214 I CA -0.475 60.684 61.300 -0.235 0.000 1.073 214 I CB 2.274 40.178 38.000 -0.160 0.000 1.251 214 I HN 0.942 nan 8.210 nan 0.000 0.426 215 S N 3.858 119.583 115.700 0.042 0.000 2.705 215 S HA 0.513 4.983 4.470 0.000 0.000 0.280 215 S C -1.067 173.570 174.600 0.062 0.000 1.174 215 S CA -1.145 57.117 58.200 0.103 0.000 0.823 215 S CB 1.427 64.747 63.200 0.201 0.000 1.162 215 S HN 0.623 nan 8.310 nan 0.000 0.487 216 N N 0.788 119.524 118.700 0.059 0.000 2.416 216 N HA 0.069 4.809 4.740 0.000 0.000 0.246 216 N C 1.568 177.096 175.510 0.030 0.000 1.260 216 N CA 0.033 53.112 53.050 0.049 0.000 0.897 216 N CB 0.189 38.699 38.487 0.037 0.000 1.110 216 N HN 0.914 nan 8.380 nan 0.000 0.439 217 I N -2.350 118.232 120.570 0.020 0.000 2.567 217 I HA -0.173 3.997 4.170 0.000 0.000 0.257 217 I C 0.824 176.917 176.117 -0.039 0.000 1.184 217 I CA 1.366 62.660 61.300 -0.011 0.000 1.451 217 I CB -0.332 37.656 38.000 -0.021 0.000 1.089 217 I HN 0.443 nan 8.210 nan 0.000 0.441 218 D N 0.939 121.320 120.400 -0.033 0.000 2.342 218 D HA 0.045 4.685 4.640 0.000 0.000 0.221 218 D C 0.828 177.106 176.300 -0.037 0.000 1.101 218 D CA -0.132 53.841 54.000 -0.046 0.000 0.837 218 D CB -0.176 40.597 40.800 -0.045 0.000 0.938 218 D HN 0.288 nan 8.370 nan 0.000 0.508 219 S N 0.454 116.142 115.700 -0.019 0.000 2.558 219 S HA 0.224 4.694 4.470 0.000 0.000 0.291 219 S C 0.171 174.744 174.600 -0.044 0.000 1.306 219 S CA -0.101 58.084 58.200 -0.025 0.000 1.056 219 S CB 0.200 63.409 63.200 0.016 0.000 0.836 219 S HN 0.470 nan 8.310 nan 0.000 0.504 220 S N 4.063 119.718 115.700 -0.076 0.000 2.627 220 S HA 0.570 5.040 4.470 0.000 0.000 0.283 220 S C -0.490 174.036 174.600 -0.125 0.000 1.127 220 S CA -1.060 57.090 58.200 -0.084 0.000 0.863 220 S CB 0.632 63.791 63.200 -0.068 0.000 1.121 220 S HN 0.679 nan 8.310 nan 0.000 0.479 221 I N 2.444 122.939 120.570 -0.126 0.000 2.668 221 I HA 0.170 4.340 4.170 0.000 0.000 0.285 221 I C -2.093 173.952 176.117 -0.120 0.000 1.168 221 I CA -1.293 59.916 61.300 -0.150 0.000 1.424 221 I CB -0.059 37.866 38.000 -0.126 0.000 1.377 221 I HN 0.457 nan 8.210 nan 0.000 0.560 222 P HA 0.038 nan 4.420 nan 0.000 0.272 222 P C -0.400 176.860 177.300 -0.067 0.000 1.223 222 P CA -0.409 62.639 63.100 -0.088 0.000 0.784 222 P CB 0.662 32.311 31.700 -0.084 0.000 0.923 223 S N 1.295 116.967 115.700 -0.048 0.000 2.533 223 S HA 0.380 4.850 4.470 0.000 0.000 0.282 223 S C 1.271 175.852 174.600 -0.031 0.000 1.304 223 S CA 0.673 58.850 58.200 -0.038 0.000 1.063 223 S CB -1.252 61.929 63.200 -0.030 0.000 0.881 223 S HN 0.903 nan 8.310 nan 0.000 0.493 224 G N 3.148 111.930 108.800 -0.031 0.000 2.160 224 G HA2 -0.273 3.687 3.960 0.000 0.000 0.251 224 G HA3 -0.273 3.687 3.960 0.000 0.000 0.251 224 G C 0.522 175.410 174.900 -0.021 0.000 1.008 224 G CA 0.602 45.687 45.100 -0.024 0.000 0.724 224 G HN 1.625 nan 8.290 nan 0.000 0.514 225 S N -0.298 115.381 115.700 -0.035 0.000 2.679 225 S HA 0.407 4.877 4.470 0.000 0.000 0.233 225 S C 1.214 175.790 174.600 -0.039 0.000 0.951 225 S CA 0.847 59.027 58.200 -0.033 0.000 0.973 225 S CB -0.053 63.107 63.200 -0.067 0.000 0.778 225 S HN 1.392 nan 8.310 nan 0.000 0.477 226 T N -1.542 112.989 114.554 -0.039 0.000 2.729 226 T HA 0.629 4.979 4.350 0.000 0.000 0.298 226 T C 1.302 175.984 174.700 -0.031 0.000 1.013 226 T CA 0.010 62.085 62.100 -0.042 0.000 0.957 226 T CB -0.147 68.693 68.868 -0.046 0.000 1.130 226 T HN 1.239 nan 8.240 nan 0.000 0.526 227 G N 1.423 110.201 108.800 -0.038 0.000 2.566 227 G HA2 -0.370 3.590 3.960 0.000 0.000 0.280 227 G HA3 -0.370 3.590 3.960 0.000 0.000 0.280 227 G C 0.901 175.801 174.900 0.001 0.000 1.225 227 G CA 0.839 45.916 45.100 -0.038 0.000 0.966 227 G HN 1.164 nan 8.290 nan 0.000 0.560 228 R N 0.338 120.852 120.500 0.023 0.000 2.303 228 R HA -0.002 4.339 4.340 0.000 0.000 0.225 228 R C 1.920 178.271 176.300 0.084 0.000 1.114 228 R CA 2.065 58.210 56.100 0.075 0.000 1.007 228 R CB -0.370 29.985 30.300 0.092 0.000 0.861 228 R HN 0.485 nan 8.270 nan 0.000 0.471 229 L N 1.127 122.393 121.223 0.071 0.000 2.611 229 L HA 0.121 4.461 4.340 0.000 0.000 0.229 229 L C 0.373 177.314 176.870 0.118 0.000 1.137 229 L CA 0.101 55.018 54.840 0.129 0.000 0.901 229 L CB -0.311 41.811 42.059 0.104 0.000 1.098 229 L HN 0.067 nan 8.230 nan 0.000 0.456 230 L N 0.574 121.826 121.223 0.047 0.000 4.111 230 L HA -0.271 4.069 4.340 0.000 0.000 0.428 230 L C 1.477 178.273 176.870 -0.124 0.000 1.149 230 L CA 1.076 55.905 54.840 -0.018 0.000 0.981 230 L CB -2.759 39.312 42.059 0.019 0.000 1.914 230 L HN 0.555 nan 8.230 nan 0.000 1.016 231 G N -2.485 106.235 108.800 -0.133 0.000 2.179 231 G HA2 -0.321 3.639 3.960 0.000 0.000 0.257 231 G HA3 -0.321 3.639 3.960 0.000 0.000 0.257 231 G C 0.746 175.426 174.900 -0.367 0.000 1.010 231 G CA 0.483 45.459 45.100 -0.207 0.000 0.736 231 G HN 0.357 nan 8.290 nan 0.000 0.513 232 L N -2.002 118.959 121.223 -0.437 0.000 2.624 232 L HA 0.567 4.907 4.340 0.000 0.000 0.222 232 L C 0.692 176.991 176.870 -0.951 0.000 1.046 232 L CA 0.495 54.836 54.840 -0.832 0.000 0.872 232 L CB -0.155 41.258 42.059 -1.078 0.000 1.190 232 L HN 0.179 nan 8.230 nan 0.000 0.487 233 F N 0.512 120.387 119.950 -0.125 0.000 2.522 233 F HA 0.454 4.981 4.527 0.000 0.000 0.324 233 F C -1.310 174.447 175.800 -0.070 0.000 1.077 233 F CA -1.972 55.977 58.000 -0.085 0.000 0.944 233 F CB 0.743 39.707 39.000 -0.061 0.000 1.175 233 F HN -0.204 nan 8.300 nan 0.000 0.468 234 P HA -0.020 nan 4.420 nan 0.000 0.222 234 P C -0.637 176.697 177.300 0.056 0.000 1.153 234 P CA 1.172 64.304 63.100 0.053 0.000 0.798 234 P CB 0.270 31.990 31.700 0.033 0.000 0.796 235 D N -1.905 118.540 120.400 0.076 0.000 2.664 235 D HA 0.485 5.125 4.640 0.000 0.000 0.292 235 D C -0.613 175.695 176.300 0.014 0.000 1.214 235 D CA -1.063 52.958 54.000 0.034 0.000 0.932 235 D CB 0.142 40.951 40.800 0.015 0.000 1.420 235 D HN -0.127 nan 8.370 nan 0.000 0.471 236 A N 0.066 122.875 122.820 -0.020 0.000 2.708 236 A HA 0.270 4.590 4.320 0.000 0.000 0.293 236 A C -0.134 177.398 177.584 -0.086 0.000 1.303 236 A CA -0.534 51.466 52.037 -0.062 0.000 0.949 236 A CB -0.890 18.088 19.000 -0.035 0.000 1.121 236 A HN 0.397 nan 8.150 nan 0.000 0.542 237 N N 0.000 118.652 118.700 -0.079 0.000 1.763 237 N HA 0.000 4.740 4.740 0.000 0.000 0.220 237 N CA 0.000 53.005 53.050 -0.074 0.000 0.885 237 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667