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 1jui_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.011 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 D N 0.899 121.302 120.400 0.006 0.000 2.228 2 D HA 0.577 5.216 4.640 -0.001 0.000 0.247 2 D C -1.024 175.294 176.300 0.030 0.000 0.995 2 D CA 0.119 54.121 54.000 0.005 0.000 0.903 2 D CB 1.689 42.466 40.800 -0.037 0.000 1.205 2 D HN 0.317 nan 8.370 nan 0.000 0.459 3 T N 2.122 116.704 114.554 0.047 0.000 2.743 3 T HA 0.400 4.749 4.350 -0.001 0.000 0.292 3 T C 0.160 174.902 174.700 0.070 0.000 0.972 3 T CA -0.508 61.636 62.100 0.072 0.000 0.967 3 T CB 0.407 69.327 68.868 0.087 0.000 0.926 3 T HN 0.141 nan 8.240 nan 0.000 0.459 4 I N 3.375 123.996 120.570 0.086 0.000 2.646 4 I HA 0.607 4.776 4.170 -0.001 0.000 0.299 4 I C -0.382 175.816 176.117 0.135 0.000 1.036 4 I CA -1.068 60.276 61.300 0.073 0.000 1.074 4 I CB 2.072 40.023 38.000 -0.081 0.000 1.258 4 I HN 0.274 nan 8.210 nan 0.000 0.430 5 V N 3.588 123.575 119.914 0.123 0.000 2.668 5 V HA 0.845 4.965 4.120 -0.001 0.000 0.304 5 V C -0.358 175.826 176.094 0.149 0.000 1.071 5 V CA -0.442 61.943 62.300 0.142 0.000 0.894 5 V CB 1.864 33.758 31.823 0.117 0.000 1.008 5 V HN 0.965 nan 8.190 nan 0.000 0.425 6 A N 4.069 127.003 122.820 0.190 0.000 2.572 6 A HA 0.912 5.232 4.320 -0.001 0.000 0.295 6 A C -1.519 176.199 177.584 0.225 0.000 1.072 6 A CA -0.590 51.568 52.037 0.201 0.000 0.691 6 A CB 2.249 21.347 19.000 0.163 0.000 1.291 6 A HN 0.677 nan 8.150 nan 0.000 0.404 7 V N 2.502 122.582 119.914 0.277 0.000 2.334 7 V HA 0.401 4.520 4.120 -0.001 0.000 0.281 7 V C -0.064 176.133 176.094 0.171 0.000 1.016 7 V CA -0.340 62.098 62.300 0.231 0.000 0.832 7 V CB 0.988 32.989 31.823 0.297 0.000 0.999 7 V HN 0.982 nan 8.190 nan 0.000 0.439 8 E N 5.187 125.440 120.200 0.087 0.000 2.214 8 E HA 0.666 5.015 4.350 -0.001 0.000 0.274 8 E C -1.367 175.177 176.600 -0.092 0.000 0.977 8 E CA -1.005 55.410 56.400 0.024 0.000 0.827 8 E CB 1.939 31.661 29.700 0.037 0.000 1.130 8 E HN 0.339 nan 8.360 nan 0.000 0.394 9 L N 2.859 123.999 121.223 -0.138 0.000 2.371 9 L HA 0.222 4.561 4.340 -0.001 0.000 0.262 9 L C -0.657 176.215 176.870 0.003 0.000 1.054 9 L CA -0.335 54.328 54.840 -0.296 0.000 0.924 9 L CB 0.672 42.410 42.059 -0.534 0.000 1.295 9 L HN 0.609 nan 8.230 nan 0.000 0.441 10 D N 0.772 121.139 120.400 -0.055 0.000 2.352 10 D HA 0.082 4.721 4.640 -0.001 0.000 0.245 10 D C 1.301 177.696 176.300 0.159 0.000 1.224 10 D CA 0.174 54.141 54.000 -0.056 0.000 0.879 10 D CB 1.278 41.797 40.800 -0.468 0.000 1.057 10 D HN 0.594 nan 8.370 nan 0.000 0.491 11 T N 1.280 115.984 114.554 0.250 0.000 3.043 11 T HA -0.047 4.302 4.350 -0.001 0.000 0.263 11 T C 0.715 175.591 174.700 0.294 0.000 1.094 11 T CA 0.347 62.605 62.100 0.263 0.000 1.127 11 T CB -0.041 68.967 68.868 0.233 0.000 0.905 11 T HN 0.334 nan 8.240 nan 0.000 0.490 12 Y N 3.598 123.969 120.300 0.119 0.000 2.364 12 Y HA 0.487 5.037 4.550 -0.001 0.000 0.340 12 Y C -2.809 173.101 175.900 0.016 0.000 0.975 12 Y CA -3.185 54.909 58.100 -0.010 0.000 1.089 12 Y CB 2.115 40.568 38.460 -0.012 0.000 1.192 12 Y HN -0.074 nan 8.280 nan 0.000 0.454 13 P HA 0.159 nan 4.420 nan 0.000 0.279 13 P C -1.385 175.902 177.300 -0.023 0.000 1.318 13 P CA 0.012 63.003 63.100 -0.182 0.000 0.819 13 P CB 0.194 31.694 31.700 -0.334 0.000 0.927 14 N N 1.845 120.626 118.700 0.136 0.000 3.234 14 N HA 0.047 4.787 4.740 -0.001 0.000 0.272 14 N C 1.551 177.082 175.510 0.034 0.000 1.254 14 N CA -0.193 52.948 53.050 0.151 0.000 1.087 14 N CB 0.293 38.874 38.487 0.158 0.000 1.356 14 N HN 0.384 nan 8.380 nan 0.000 0.511 15 T N -2.145 112.400 114.554 -0.014 0.000 2.869 15 T HA -0.239 4.110 4.350 -0.001 0.000 0.270 15 T C 1.308 175.992 174.700 -0.027 0.000 1.082 15 T CA 1.178 63.247 62.100 -0.052 0.000 1.123 15 T CB -0.150 68.679 68.868 -0.066 0.000 0.856 15 T HN 0.421 nan 8.240 nan 0.000 0.499 16 D N 2.136 122.537 120.400 0.001 0.000 2.378 16 D HA -0.068 4.571 4.640 -0.001 0.000 0.222 16 D C 1.568 177.862 176.300 -0.009 0.000 0.980 16 D CA 0.732 54.731 54.000 -0.000 0.000 0.907 16 D CB -0.366 40.443 40.800 0.014 0.000 0.899 16 D HN 0.819 nan 8.370 nan 0.000 0.527 17 I N -5.975 114.587 120.570 -0.014 0.000 3.817 17 I HA 0.536 4.705 4.170 -0.001 0.000 0.322 17 I C 0.955 177.047 176.117 -0.042 0.000 1.512 17 I CA -0.254 61.031 61.300 -0.026 0.000 1.066 17 I CB 1.104 39.092 38.000 -0.019 0.000 1.336 17 I HN -0.001 nan 8.210 nan 0.000 0.539 18 G N 0.834 109.602 108.800 -0.052 0.000 2.278 18 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.210 18 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.210 18 G C -0.260 174.572 174.900 -0.114 0.000 1.000 18 G CA -0.016 45.040 45.100 -0.074 0.000 0.635 18 G HN 0.437 nan 8.290 nan 0.000 0.495 19 D N 3.628 123.966 120.400 -0.105 0.000 2.487 19 D HA 0.378 5.017 4.640 -0.001 0.000 0.243 19 D C -1.360 174.705 176.300 -0.393 0.000 1.154 19 D CA -0.409 53.464 54.000 -0.210 0.000 0.876 19 D CB 1.146 41.917 40.800 -0.048 0.000 1.161 19 D HN 0.296 nan 8.370 nan 0.000 0.478 20 P HA 0.001 nan 4.420 nan 0.000 0.270 20 P C -0.271 176.534 177.300 -0.824 0.000 1.223 20 P CA -0.398 62.246 63.100 -0.761 0.000 0.785 20 P CB 0.476 31.545 31.700 -1.051 0.000 0.923 21 S N 1.695 117.041 115.700 -0.590 0.000 4.085 21 S HA 0.314 4.783 4.470 -0.001 0.000 0.189 21 S C -0.303 174.186 174.600 -0.186 0.000 1.392 21 S CA -0.335 57.670 58.200 -0.325 0.000 0.972 21 S CB -1.665 61.462 63.200 -0.122 0.000 1.482 21 S HN 0.496 nan 8.310 nan 0.000 0.446 22 Y N -4.425 115.841 120.300 -0.057 0.000 2.786 22 Y HA 0.548 5.097 4.550 -0.001 0.000 0.365 22 Y C -3.651 172.355 175.900 0.176 0.000 1.171 22 Y CA -2.630 55.482 58.100 0.019 0.000 1.214 22 Y CB -0.356 38.119 38.460 0.026 0.000 1.411 22 Y HN 0.018 nan 8.280 nan 0.000 0.485 23 P HA 0.171 nan 4.420 nan 0.000 0.265 23 P C -0.709 177.015 177.300 0.707 0.000 1.187 23 P CA 0.990 64.348 63.100 0.431 0.000 0.766 23 P CB 0.216 31.997 31.700 0.135 0.000 0.820 24 H N 1.265 120.642 119.070 0.512 0.000 2.948 24 H HA 0.577 5.133 4.556 -0.001 0.000 0.315 24 H C -0.945 174.603 175.328 0.366 0.000 1.360 24 H CA -1.141 55.206 56.048 0.498 0.000 1.125 24 H CB 0.522 30.481 29.762 0.329 0.000 1.844 24 H HN 0.277 nan 8.280 nan 0.000 0.529 25 I N -0.830 119.856 120.570 0.194 0.000 2.530 25 I HA 0.888 5.057 4.170 -0.001 0.000 0.297 25 I C -0.159 176.009 176.117 0.084 0.000 1.011 25 I CA -0.838 60.432 61.300 -0.050 0.000 1.107 25 I CB 2.214 40.102 38.000 -0.187 0.000 1.285 25 I HN 0.814 nan 8.210 nan 0.000 0.436 26 G N 5.006 113.835 108.800 0.047 0.000 2.695 26 G HA2 0.709 4.668 3.960 -0.001 0.000 0.290 26 G HA3 0.709 4.668 3.960 -0.001 0.000 0.290 26 G C -1.542 173.398 174.900 0.066 0.000 1.410 26 G CA -0.844 44.311 45.100 0.092 0.000 0.844 26 G HN 0.626 nan 8.290 nan 0.000 0.478 27 I N 1.597 122.189 120.570 0.036 0.000 2.382 27 I HA 0.268 4.438 4.170 -0.001 0.000 0.285 27 I C -1.109 174.991 176.117 -0.027 0.000 1.007 27 I CA -0.757 60.561 61.300 0.031 0.000 1.142 27 I CB 1.793 39.807 38.000 0.022 0.000 1.289 27 I HN 0.229 nan 8.210 nan 0.000 0.453 28 D N 7.829 128.262 120.400 0.055 0.000 2.193 28 D HA 0.432 5.072 4.640 -0.001 0.000 0.244 28 D C -0.274 176.081 176.300 0.090 0.000 1.064 28 D CA -0.241 53.788 54.000 0.048 0.000 0.845 28 D CB 2.631 43.525 40.800 0.156 0.000 1.148 28 D HN 0.173 nan 8.370 nan 0.000 0.464 29 I N 2.059 122.647 120.570 0.030 0.000 2.464 29 I HA 0.109 4.278 4.170 -0.001 0.000 0.277 29 I C 0.573 176.739 176.117 0.082 0.000 1.040 29 I CA -0.520 60.827 61.300 0.078 0.000 1.153 29 I CB 0.572 38.612 38.000 0.066 0.000 1.274 29 I HN 0.453 nan 8.210 nan 0.000 0.469 30 K N 1.595 122.103 120.400 0.180 0.000 3.209 30 K HA -0.191 4.128 4.320 -0.001 0.000 0.289 30 K C 0.182 176.832 176.600 0.083 0.000 1.191 30 K CA 0.950 57.357 56.287 0.200 0.000 0.851 30 K CB -0.943 31.625 32.500 0.113 0.000 1.242 30 K HN 0.606 nan 8.250 nan 0.000 0.480 31 S N -0.798 114.800 115.700 -0.170 0.000 2.542 31 S HA 0.276 4.745 4.470 -0.001 0.000 0.276 31 S C 0.157 174.055 174.600 -1.170 0.000 1.148 31 S CA -0.392 57.415 58.200 -0.655 0.000 0.886 31 S CB 2.187 65.205 63.200 -0.302 0.000 1.109 31 S HN 0.112 nan 8.310 nan 0.000 0.458 32 V N 4.301 123.287 119.914 -1.548 0.000 3.241 32 V HA 0.193 4.312 4.120 -0.001 0.000 0.269 32 V C 1.005 176.880 176.094 -0.364 0.000 1.151 32 V CA 1.308 63.042 62.300 -0.943 0.000 1.158 32 V CB -0.644 30.881 31.823 -0.498 0.000 0.764 32 V HN 0.701 nan 8.190 nan 0.000 0.508 33 R N 1.419 121.724 120.500 -0.325 0.000 2.608 33 R HA 0.253 4.592 4.340 -0.001 0.000 0.277 33 R C 0.519 176.732 176.300 -0.145 0.000 1.341 33 R CA -0.078 55.918 56.100 -0.174 0.000 1.199 33 R CB 0.224 30.436 30.300 -0.147 0.000 1.156 33 R HN 0.375 nan 8.270 nan 0.000 0.558 34 S N 2.626 118.269 115.700 -0.096 0.000 2.715 34 S HA -0.087 4.383 4.470 -0.001 0.000 0.318 34 S C 1.202 175.723 174.600 -0.132 0.000 1.242 34 S CA 0.110 58.261 58.200 -0.083 0.000 1.044 34 S CB 0.494 63.695 63.200 0.001 0.000 0.760 34 S HN 0.448 nan 8.310 nan 0.000 0.501 35 K N 1.643 121.901 120.400 -0.237 0.000 2.288 35 K HA 0.094 4.414 4.320 -0.001 0.000 0.201 35 K C 0.565 176.993 176.600 -0.287 0.000 1.048 35 K CA 0.939 57.010 56.287 -0.360 0.000 0.956 35 K CB -0.019 31.983 32.500 -0.829 0.000 0.746 35 K HN 0.596 nan 8.250 nan 0.000 0.461 36 K N 0.118 120.398 120.400 -0.201 0.000 2.569 36 K HA 0.115 4.434 4.320 -0.001 0.000 0.259 36 K C -1.239 175.375 176.600 0.024 0.000 0.932 36 K CA -0.266 55.991 56.287 -0.049 0.000 0.833 36 K CB 1.535 34.042 32.500 0.011 0.000 1.340 36 K HN 0.018 nan 8.250 nan 0.000 0.429 37 T N -0.534 114.066 114.554 0.077 0.000 2.831 37 T HA 0.948 5.298 4.350 -0.001 0.000 0.287 37 T C -1.036 173.771 174.700 0.178 0.000 1.070 37 T CA -0.825 61.366 62.100 0.152 0.000 1.010 37 T CB 1.874 70.844 68.868 0.169 0.000 1.264 37 T HN 0.672 nan 8.240 nan 0.000 0.532 38 A N 0.727 123.700 122.820 0.255 0.000 2.540 38 A HA 0.679 4.998 4.320 -0.001 0.000 0.297 38 A C -0.522 177.282 177.584 0.366 0.000 1.056 38 A CA -0.991 51.195 52.037 0.248 0.000 0.700 38 A CB 1.358 20.459 19.000 0.169 0.000 1.280 38 A HN 1.096 nan 8.150 nan 0.000 0.398 39 K N 0.808 121.382 120.400 0.291 0.000 2.485 39 K HA 0.193 4.512 4.320 -0.001 0.000 0.277 39 K C -0.958 175.857 176.600 0.357 0.000 0.990 39 K CA 0.397 56.822 56.287 0.230 0.000 0.994 39 K CB 0.404 32.772 32.500 -0.221 0.000 0.906 39 K HN 0.707 nan 8.250 nan 0.000 0.488 40 W N 5.216 126.628 121.300 0.187 0.000 2.756 40 W HA 0.327 4.987 4.660 -0.001 0.000 0.333 40 W C -1.339 175.277 176.519 0.161 0.000 1.025 40 W CA -1.084 56.363 57.345 0.170 0.000 1.246 40 W CB 0.778 30.349 29.460 0.185 0.000 1.358 40 W HN 0.514 nan 8.180 nan 0.000 0.444 41 N N 6.839 125.582 118.700 0.071 0.000 3.178 41 N HA 0.018 4.757 4.740 -0.001 0.000 0.300 41 N C 0.616 175.887 175.510 -0.398 0.000 1.242 41 N CA 0.042 53.009 53.050 -0.139 0.000 1.192 41 N CB 0.051 38.533 38.487 -0.007 0.000 1.463 41 N HN 0.477 nan 8.380 nan 0.000 0.539 42 M N 0.886 119.907 119.600 -0.965 0.000 2.245 42 M HA -0.095 4.384 4.480 -0.001 0.000 0.335 42 M C -0.342 175.659 176.300 -0.498 0.000 1.155 42 M CA 0.978 55.667 55.300 -1.018 0.000 1.055 42 M CB 0.310 32.169 32.600 -1.235 0.000 1.670 42 M HN 0.312 nan 8.290 nan 0.000 0.447 43 Q N 3.855 123.369 119.800 -0.477 0.000 2.394 43 Q HA 0.240 4.579 4.340 -0.001 0.000 0.261 43 Q C -0.977 174.862 176.000 -0.268 0.000 1.023 43 Q CA -0.541 54.948 55.803 -0.524 0.000 0.720 43 Q CB 0.854 29.028 28.738 -0.940 0.000 1.241 43 Q HN 0.665 nan 8.270 nan 0.000 0.483 44 N N 0.929 119.523 118.700 -0.177 0.000 2.359 44 N HA 0.050 4.789 4.740 -0.001 0.000 0.261 44 N C 1.085 176.568 175.510 -0.045 0.000 1.267 44 N CA 2.092 55.096 53.050 -0.076 0.000 0.864 44 N CB 0.299 38.730 38.487 -0.093 0.000 1.063 44 N HN 0.836 nan 8.380 nan 0.000 0.474 45 G N 2.177 110.993 108.800 0.028 0.000 2.225 45 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.254 45 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.254 45 G C -0.345 174.586 174.900 0.053 0.000 0.988 45 G CA 0.151 45.274 45.100 0.038 0.000 0.625 45 G HN 0.579 nan 8.290 nan 0.000 0.527 46 K N 0.838 121.265 120.400 0.046 0.000 2.143 46 K HA 0.623 4.942 4.320 -0.001 0.000 0.272 46 K C 0.299 177.053 176.600 0.258 0.000 1.001 46 K CA -0.716 55.622 56.287 0.085 0.000 0.915 46 K CB 2.360 34.809 32.500 -0.085 0.000 1.047 46 K HN 0.109 nan 8.250 nan 0.000 0.458 47 V N 2.179 122.195 119.914 0.170 0.000 2.508 47 V HA 0.272 4.391 4.120 -0.001 0.000 0.281 47 V C 0.927 176.999 176.094 -0.036 0.000 1.041 47 V CA 0.038 62.374 62.300 0.059 0.000 1.016 47 V CB 0.944 32.778 31.823 0.018 0.000 0.984 47 V HN 0.909 nan 8.190 nan 0.000 0.478 48 G N 3.501 111.966 108.800 -0.559 0.000 2.735 48 G HA2 0.722 4.681 3.960 -0.001 0.000 0.301 48 G HA3 0.722 4.681 3.960 -0.001 0.000 0.301 48 G C -0.798 173.425 174.900 -1.127 0.000 1.279 48 G CA -0.480 43.975 45.100 -1.075 0.000 1.019 48 G HN 0.579 nan 8.290 nan 0.000 0.497 49 T N -0.342 113.754 114.554 -0.762 0.000 2.916 49 T HA 0.677 5.027 4.350 -0.001 0.000 0.298 49 T C -0.484 174.053 174.700 -0.272 0.000 1.031 49 T CA -0.108 61.726 62.100 -0.443 0.000 0.993 49 T CB 1.720 70.434 68.868 -0.258 0.000 1.045 49 T HN 0.994 nan 8.240 nan 0.000 0.454 50 A N 2.196 124.795 122.820 -0.368 0.000 2.355 50 A HA 0.750 5.069 4.320 -0.001 0.000 0.317 50 A C -1.320 176.116 177.584 -0.245 0.000 1.094 50 A CA -0.538 51.247 52.037 -0.420 0.000 0.764 50 A CB 0.851 19.274 19.000 -0.962 0.000 1.230 50 A HN 0.889 nan 8.150 nan 0.000 0.448 51 H N 1.383 120.323 119.070 -0.217 0.000 2.906 51 H HA 0.611 5.166 4.556 -0.001 0.000 0.324 51 H C -1.477 173.805 175.328 -0.075 0.000 0.973 51 H CA -0.366 55.608 56.048 -0.122 0.000 1.321 51 H CB 0.697 30.402 29.762 -0.095 0.000 1.535 51 H HN 0.490 nan 8.280 nan 0.000 0.518 52 I N 6.409 126.853 120.570 -0.210 0.000 2.404 52 I HA 0.349 4.518 4.170 -0.001 0.000 0.293 52 I C -0.240 175.769 176.117 -0.180 0.000 0.992 52 I CA -0.534 60.703 61.300 -0.105 0.000 1.149 52 I CB 1.207 39.191 38.000 -0.026 0.000 1.315 52 I HN 0.511 nan 8.210 nan 0.000 0.446 53 I N 3.153 123.635 120.570 -0.147 0.000 2.865 53 I HA 0.707 4.876 4.170 -0.001 0.000 0.302 53 I C -1.743 174.220 176.117 -0.256 0.000 1.140 53 I CA -1.045 60.104 61.300 -0.252 0.000 1.021 53 I CB 2.535 40.416 38.000 -0.197 0.000 1.233 53 I HN 0.574 nan 8.210 nan 0.000 0.427 54 Y N 3.962 123.878 120.300 -0.641 0.000 2.521 54 Y HA 0.535 5.084 4.550 -0.001 0.000 0.332 54 Y C -1.918 173.722 175.900 -0.433 0.000 1.121 54 Y CA -0.706 57.048 58.100 -0.577 0.000 1.037 54 Y CB 1.903 39.814 38.460 -0.916 0.000 1.330 54 Y HN 0.937 nan 8.280 nan 0.000 0.452 55 N N 0.714 118.799 118.700 -1.026 0.000 2.264 55 N HA 0.313 5.052 4.740 -0.001 0.000 0.288 55 N C -0.349 174.691 175.510 -0.783 0.000 1.094 55 N CA -0.216 52.431 53.050 -0.671 0.000 0.817 55 N CB 1.922 40.190 38.487 -0.366 0.000 1.604 55 N HN 0.463 nan 8.380 nan 0.000 0.473 56 S N 0.557 116.021 115.700 -0.395 0.000 2.507 56 S HA -0.094 4.375 4.470 -0.001 0.000 0.235 56 S C 1.235 175.724 174.600 -0.184 0.000 0.988 56 S CA 0.822 58.892 58.200 -0.216 0.000 0.944 56 S CB -0.499 62.682 63.200 -0.032 0.000 0.762 56 S HN 0.386 nan 8.310 nan 0.000 0.526 57 V N 2.434 122.229 119.914 -0.198 0.000 2.283 57 V HA -0.091 4.028 4.120 -0.001 0.000 0.243 57 V C 2.268 178.273 176.094 -0.149 0.000 1.039 57 V CA 2.048 64.262 62.300 -0.143 0.000 1.016 57 V CB -0.589 31.158 31.823 -0.127 0.000 0.650 57 V HN 0.497 nan 8.190 nan 0.000 0.449 58 D N -0.570 119.712 120.400 -0.197 0.000 2.305 58 D HA 0.013 4.652 4.640 -0.001 0.000 0.206 58 D C 0.851 177.045 176.300 -0.177 0.000 0.974 58 D CA 0.177 54.076 54.000 -0.169 0.000 0.871 58 D CB -0.078 40.622 40.800 -0.167 0.000 0.947 58 D HN 0.428 nan 8.370 nan 0.000 0.516 59 K N 0.503 120.740 120.400 -0.271 0.000 3.077 59 K HA -0.226 4.094 4.320 -0.001 0.000 0.264 59 K C 0.211 176.787 176.600 -0.040 0.000 1.008 59 K CA 0.323 56.511 56.287 -0.166 0.000 0.740 59 K CB -1.227 31.248 32.500 -0.040 0.000 1.273 59 K HN 0.164 nan 8.250 nan 0.000 0.477 60 R N 1.429 121.848 120.500 -0.135 0.000 2.476 60 R HA 0.322 4.662 4.340 -0.001 0.000 0.305 60 R C -1.317 175.068 176.300 0.143 0.000 0.965 60 R CA -0.888 55.222 56.100 0.016 0.000 0.867 60 R CB 0.983 31.255 30.300 -0.048 0.000 1.176 60 R HN 0.111 nan 8.270 nan 0.000 0.447 61 L N 3.262 124.669 121.223 0.308 0.000 2.265 61 L HA 0.437 4.777 4.340 -0.001 0.000 0.288 61 L C -1.139 175.845 176.870 0.189 0.000 1.058 61 L CA 0.459 55.493 54.840 0.323 0.000 0.809 61 L CB 1.607 43.859 42.059 0.322 0.000 1.179 61 L HN 0.588 nan 8.230 nan 0.000 0.429 62 S N 3.368 119.138 115.700 0.115 0.000 2.568 62 S HA 0.968 5.437 4.470 -0.001 0.000 0.293 62 S C -0.916 173.725 174.600 0.068 0.000 1.089 62 S CA -0.415 57.836 58.200 0.084 0.000 0.945 62 S CB 1.872 65.097 63.200 0.043 0.000 1.077 62 S HN 0.925 nan 8.310 nan 0.000 0.485 63 A N 1.457 124.315 122.820 0.063 0.000 2.449 63 A HA 0.830 5.149 4.320 -0.001 0.000 0.302 63 A C -1.418 176.178 177.584 0.020 0.000 1.048 63 A CA -0.671 51.390 52.037 0.041 0.000 0.708 63 A CB 1.255 20.283 19.000 0.047 0.000 1.274 63 A HN 0.638 nan 8.150 nan 0.000 0.410 64 V N 1.308 121.229 119.914 0.012 0.000 2.588 64 V HA 0.672 4.792 4.120 -0.001 0.000 0.304 64 V C -0.668 175.388 176.094 -0.062 0.000 1.042 64 V CA -0.636 61.661 62.300 -0.005 0.000 0.877 64 V CB 1.552 33.388 31.823 0.021 0.000 0.996 64 V HN 0.724 nan 8.190 nan 0.000 0.425 65 V N 3.562 123.415 119.914 -0.100 0.000 2.577 65 V HA 0.854 4.973 4.120 -0.001 0.000 0.303 65 V C -0.143 175.910 176.094 -0.068 0.000 1.042 65 V CA -0.174 62.031 62.300 -0.159 0.000 0.872 65 V CB 1.907 33.492 31.823 -0.397 0.000 0.998 65 V HN 1.115 nan 8.190 nan 0.000 0.423 66 S N 3.940 119.576 115.700 -0.107 0.000 2.638 66 S HA 0.841 5.310 4.470 -0.001 0.000 0.274 66 S C -1.722 172.758 174.600 -0.199 0.000 1.157 66 S CA -0.777 57.399 58.200 -0.041 0.000 0.826 66 S CB 1.963 65.163 63.200 0.000 0.000 1.139 66 S HN 0.391 nan 8.310 nan 0.000 0.474 67 Y N 0.229 120.583 120.300 0.090 0.000 2.485 67 Y HA 0.606 5.155 4.550 -0.001 0.000 0.345 67 Y C -2.514 173.396 175.900 0.016 0.000 0.998 67 Y CA -2.115 56.013 58.100 0.045 0.000 1.059 67 Y CB 1.401 39.908 38.460 0.078 0.000 1.234 67 Y HN 0.493 nan 8.280 nan 0.000 0.461 68 P HA -0.020 nan 4.420 nan 0.000 0.264 68 P C -0.593 176.755 177.300 0.080 0.000 1.183 68 P CA 0.637 63.785 63.100 0.081 0.000 0.763 68 P CB 0.233 31.969 31.700 0.061 0.000 0.807 69 N N -0.402 118.328 118.700 0.050 0.000 2.714 69 N HA -0.142 4.597 4.740 -0.001 0.000 0.252 69 N C -0.383 175.158 175.510 0.051 0.000 1.014 69 N CA 1.409 54.483 53.050 0.040 0.000 0.735 69 N CB -1.308 37.195 38.487 0.026 0.000 0.924 69 N HN 0.539 nan 8.380 nan 0.000 0.540 70 A N -1.108 121.758 122.820 0.077 0.000 2.583 70 A HA 0.696 5.015 4.320 -0.001 0.000 0.289 70 A C -0.909 176.734 177.584 0.098 0.000 1.151 70 A CA -0.749 51.343 52.037 0.092 0.000 0.695 70 A CB 1.201 20.289 19.000 0.147 0.000 1.290 70 A HN 0.088 nan 8.150 nan 0.000 0.419 71 D N 0.022 120.484 120.400 0.103 0.000 2.383 71 D HA 0.601 5.240 4.640 -0.001 0.000 0.248 71 D C 0.113 176.493 176.300 0.133 0.000 1.170 71 D CA 0.641 54.698 54.000 0.096 0.000 0.977 71 D CB 1.012 41.859 40.800 0.079 0.000 1.120 71 D HN 0.406 nan 8.370 nan 0.000 0.481 72 S N -0.352 115.410 115.700 0.102 0.000 2.638 72 S HA 0.790 5.259 4.470 -0.001 0.000 0.298 72 S C -0.733 173.937 174.600 0.118 0.000 1.111 72 S CA -0.825 57.437 58.200 0.103 0.000 1.027 72 S CB 1.772 65.002 63.200 0.049 0.000 1.064 72 S HN 0.507 nan 8.310 nan 0.000 0.525 73 A N 1.543 124.433 122.820 0.117 0.000 2.331 73 A HA 0.769 5.088 4.320 -0.001 0.000 0.320 73 A C -0.279 177.337 177.584 0.053 0.000 1.138 73 A CA -0.557 51.550 52.037 0.116 0.000 0.790 73 A CB 0.868 19.972 19.000 0.173 0.000 1.206 73 A HN 0.622 nan 8.150 nan 0.000 0.470 74 T N 0.794 115.385 114.554 0.061 0.000 2.907 74 T HA 0.678 5.027 4.350 -0.001 0.000 0.292 74 T C -1.258 173.480 174.700 0.064 0.000 1.043 74 T CA -0.483 61.646 62.100 0.048 0.000 1.003 74 T CB 1.681 70.576 68.868 0.045 0.000 1.084 74 T HN 1.174 nan 8.240 nan 0.000 0.483 75 V N 1.773 121.726 119.914 0.065 0.000 2.852 75 V HA 0.687 4.806 4.120 -0.001 0.000 0.300 75 V C -1.357 174.798 176.094 0.102 0.000 1.205 75 V CA -0.292 62.060 62.300 0.088 0.000 0.940 75 V CB 2.268 34.145 31.823 0.090 0.000 1.047 75 V HN 0.980 nan 8.190 nan 0.000 0.429 76 S N 4.969 120.745 115.700 0.126 0.000 2.632 76 S HA 0.899 5.368 4.470 -0.001 0.000 0.289 76 S C -1.830 172.919 174.600 0.248 0.000 1.115 76 S CA -0.566 57.724 58.200 0.149 0.000 0.889 76 S CB 2.120 65.376 63.200 0.094 0.000 1.116 76 S HN 0.921 nan 8.310 nan 0.000 0.486 77 Y N 0.917 121.259 120.300 0.070 0.000 2.424 77 Y HA 0.250 4.800 4.550 -0.001 0.000 0.323 77 Y C -1.882 174.066 175.900 0.079 0.000 1.174 77 Y CA -0.836 57.306 58.100 0.071 0.000 1.060 77 Y CB 1.141 39.649 38.460 0.079 0.000 1.314 77 Y HN 0.606 nan 8.280 nan 0.000 0.439 78 D N 5.123 125.231 120.400 -0.485 0.000 2.343 78 D HA 0.391 5.031 4.640 -0.001 0.000 0.255 78 D C -0.935 175.099 176.300 -0.444 0.000 1.187 78 D CA 0.530 54.325 54.000 -0.343 0.000 0.875 78 D CB 1.885 42.516 40.800 -0.282 0.000 1.136 78 D HN 0.348 nan 8.370 nan 0.000 0.469 79 V N 2.190 122.054 119.914 -0.083 0.000 2.891 79 V HA 0.159 4.278 4.120 -0.001 0.000 0.304 79 V C -1.693 174.472 176.094 0.119 0.000 1.171 79 V CA -0.880 61.437 62.300 0.028 0.000 0.943 79 V CB 2.620 34.563 31.823 0.201 0.000 1.037 79 V HN 0.315 nan 8.190 nan 0.000 0.427 80 D N 4.901 125.334 120.400 0.054 0.000 2.456 80 D HA 0.360 4.999 4.640 -0.001 0.000 0.219 80 D C 1.228 177.520 176.300 -0.014 0.000 1.126 80 D CA -0.168 53.857 54.000 0.042 0.000 0.890 80 D CB 0.921 41.705 40.800 -0.026 0.000 1.025 80 D HN 0.563 nan 8.370 nan 0.000 0.511 81 L N 2.364 123.591 121.223 0.006 0.000 2.349 81 L HA -0.119 4.221 4.340 -0.001 0.000 0.220 81 L C 1.345 178.040 176.870 -0.293 0.000 1.130 81 L CA 0.657 55.438 54.840 -0.098 0.000 0.791 81 L CB -0.194 41.778 42.059 -0.145 0.000 0.918 81 L HN 0.451 nan 8.230 nan 0.000 0.444 82 D N 0.600 120.724 120.400 -0.460 0.000 2.144 82 D HA -0.164 4.475 4.640 -0.001 0.000 0.199 82 D C 1.122 176.972 176.300 -0.750 0.000 0.984 82 D CA 1.331 54.693 54.000 -1.062 0.000 0.834 82 D CB -0.242 40.096 40.800 -0.769 0.000 0.955 82 D HN 0.401 nan 8.370 nan 0.000 0.465 83 N N -0.575 117.916 118.700 -0.347 0.000 2.295 83 N HA 0.066 4.806 4.740 -0.001 0.000 0.221 83 N C 0.676 176.142 175.510 -0.073 0.000 1.129 83 N CA -0.028 52.916 53.050 -0.177 0.000 0.836 83 N CB 1.125 39.547 38.487 -0.108 0.000 1.040 83 N HN -0.025 nan 8.380 nan 0.000 0.494 84 V N -1.211 118.666 119.914 -0.060 0.000 3.193 84 V HA 0.269 4.388 4.120 -0.001 0.000 0.237 84 V C 0.195 176.341 176.094 0.086 0.000 1.447 84 V CA 0.238 62.554 62.300 0.026 0.000 1.227 84 V CB 0.585 32.431 31.823 0.038 0.000 1.040 84 V HN 0.060 nan 8.190 nan 0.000 0.458 85 L N 2.425 123.723 121.223 0.125 0.000 2.330 85 L HA 0.546 4.885 4.340 -0.001 0.000 0.271 85 L C -2.450 174.726 176.870 0.510 0.000 1.013 85 L CA -1.858 53.136 54.840 0.257 0.000 0.816 85 L CB 2.219 44.431 42.059 0.254 0.000 1.287 85 L HN 0.054 nan 8.230 nan 0.000 0.435 86 P HA 0.057 nan 4.420 nan 0.000 0.274 86 P C -0.242 177.210 177.300 0.253 0.000 1.256 86 P CA -0.386 62.941 63.100 0.378 0.000 0.795 86 P CB 0.569 32.393 31.700 0.206 0.000 1.038 87 E N -0.355 119.664 120.200 -0.302 0.000 2.274 87 E HA -0.109 4.240 4.350 -0.001 0.000 0.194 87 E C -0.365 175.903 176.600 -0.552 0.000 0.996 87 E CA 0.722 56.461 56.400 -1.101 0.000 0.840 87 E CB -0.232 28.578 29.700 -1.484 0.000 0.772 87 E HN 0.388 nan 8.360 nan 0.000 0.491 88 W N 1.686 122.889 121.300 -0.162 0.000 2.417 88 W HA 0.408 5.068 4.660 -0.001 0.000 0.315 88 W C -0.298 176.199 176.519 -0.036 0.000 1.045 88 W CA -0.767 56.525 57.345 -0.088 0.000 1.221 88 W CB 1.708 31.084 29.460 -0.140 0.000 1.309 88 W HN -0.103 nan 8.180 nan 0.000 0.453 89 V N 0.863 120.875 119.914 0.163 0.000 3.156 89 V HA 0.716 4.835 4.120 -0.001 0.000 0.311 89 V C -0.955 175.173 176.094 0.057 0.000 1.208 89 V CA -1.825 60.528 62.300 0.089 0.000 1.063 89 V CB 2.131 33.974 31.823 0.034 0.000 1.098 89 V HN 0.480 nan 8.190 nan 0.000 0.452 90 R N -0.072 120.415 120.500 -0.022 0.000 2.686 90 R HA 0.823 5.162 4.340 -0.001 0.000 0.286 90 R C -1.078 175.086 176.300 -0.227 0.000 0.969 90 R CA -0.462 55.595 56.100 -0.071 0.000 0.898 90 R CB 2.194 32.457 30.300 -0.062 0.000 1.183 90 R HN 1.079 nan 8.270 nan 0.000 0.456 91 V N 0.029 119.785 119.914 -0.263 0.000 2.769 91 V HA 1.040 5.160 4.120 -0.001 0.000 0.312 91 V C -0.036 175.824 176.094 -0.390 0.000 1.058 91 V CA -0.275 61.738 62.300 -0.477 0.000 0.952 91 V CB 1.559 33.071 31.823 -0.519 0.000 1.019 91 V HN 0.887 nan 8.190 nan 0.000 0.445 92 G N 2.054 110.324 108.800 -0.884 0.000 2.548 92 G HA2 0.596 4.555 3.960 -0.001 0.000 0.301 92 G HA3 0.596 4.555 3.960 -0.001 0.000 0.301 92 G C -1.972 172.428 174.900 -0.833 0.000 1.349 92 G CA -1.030 43.657 45.100 -0.689 0.000 0.792 92 G HN 0.875 nan 8.290 nan 0.000 0.481 93 L N 0.669 121.581 121.223 -0.519 0.000 2.346 93 L HA 0.773 5.112 4.340 -0.001 0.000 0.276 93 L C 0.107 176.964 176.870 -0.022 0.000 1.006 93 L CA -0.842 53.766 54.840 -0.386 0.000 0.817 93 L CB 2.108 43.701 42.059 -0.776 0.000 1.272 93 L HN 0.576 nan 8.230 nan 0.000 0.421 94 S N 1.707 117.399 115.700 -0.012 0.000 2.570 94 S HA 0.969 5.438 4.470 -0.001 0.000 0.286 94 S C -1.129 173.398 174.600 -0.122 0.000 1.099 94 S CA -0.122 58.019 58.200 -0.099 0.000 0.913 94 S CB 2.041 65.064 63.200 -0.296 0.000 1.085 94 S HN 0.821 nan 8.310 nan 0.000 0.480 95 A N 1.559 124.311 122.820 -0.113 0.000 2.586 95 A HA 0.913 5.232 4.320 -0.001 0.000 0.290 95 A C -0.711 176.837 177.584 -0.060 0.000 1.086 95 A CA -0.162 51.831 52.037 -0.073 0.000 0.665 95 A CB 0.977 19.944 19.000 -0.056 0.000 1.279 95 A HN 1.981 nan 8.150 nan 0.000 0.423 96 S N -1.038 114.645 115.700 -0.027 0.000 2.636 96 S HA 0.878 5.347 4.470 -0.001 0.000 0.266 96 S C -0.566 174.038 174.600 0.006 0.000 1.147 96 S CA 0.174 58.361 58.200 -0.022 0.000 0.815 96 S CB 1.078 64.256 63.200 -0.036 0.000 1.119 96 S HN 2.427 nan 8.310 nan 0.000 0.470 97 T N -2.174 112.381 114.554 0.001 0.000 2.865 97 T HA 0.923 5.272 4.350 -0.001 0.000 0.294 97 T C 0.395 175.087 174.700 -0.014 0.000 1.119 97 T CA -0.188 61.920 62.100 0.014 0.000 1.007 97 T CB 1.181 70.063 68.868 0.023 0.000 1.225 97 T HN 1.540 nan 8.240 nan 0.000 0.515 98 G N -0.047 108.737 108.800 -0.026 0.000 3.190 98 G HA2 0.419 4.379 3.960 -0.001 0.000 0.191 98 G HA3 0.419 4.379 3.960 -0.001 0.000 0.191 98 G C 0.326 175.161 174.900 -0.108 0.000 1.523 98 G CA -0.473 44.584 45.100 -0.070 0.000 0.842 98 G HN 0.592 nan 8.290 nan 0.000 0.782 99 L N 0.003 121.109 121.223 -0.195 0.000 2.072 99 L HA 0.260 4.600 4.340 -0.001 0.000 0.205 99 L C 0.745 177.394 176.870 -0.368 0.000 1.079 99 L CA 1.195 55.834 54.840 -0.335 0.000 0.752 99 L CB -1.104 40.639 42.059 -0.525 0.000 0.906 99 L HN 0.236 nan 8.230 nan 0.000 0.436 100 Y N 0.890 121.145 120.300 -0.075 0.000 2.376 100 Y HA 0.388 4.937 4.550 -0.001 0.000 0.325 100 Y C 0.824 176.727 175.900 0.004 0.000 1.199 100 Y CA -0.878 57.216 58.100 -0.009 0.000 1.206 100 Y CB 0.812 39.291 38.460 0.032 0.000 1.229 100 Y HN 0.020 nan 8.280 nan 0.000 0.480 101 K N 0.854 121.373 120.400 0.199 0.000 2.409 101 K HA 0.731 5.050 4.320 -0.001 0.000 0.252 101 K C -1.485 175.191 176.600 0.126 0.000 1.036 101 K CA -0.896 55.465 56.287 0.123 0.000 0.871 101 K CB 2.861 35.404 32.500 0.070 0.000 1.374 101 K HN 0.865 nan 8.250 nan 0.000 0.459 102 E N -0.860 119.399 120.200 0.099 0.000 2.416 102 E HA 0.239 4.588 4.350 -0.001 0.000 0.280 102 E C -1.273 175.377 176.600 0.084 0.000 1.055 102 E CA -1.005 55.453 56.400 0.097 0.000 0.825 102 E CB 1.129 30.898 29.700 0.116 0.000 1.312 102 E HN 0.660 nan 8.360 nan 0.000 0.452 103 T N -0.567 114.040 114.554 0.089 0.000 2.856 103 T HA 0.435 4.784 4.350 -0.001 0.000 0.292 103 T C -0.372 174.391 174.700 0.104 0.000 0.980 103 T CA -0.746 61.403 62.100 0.082 0.000 1.091 103 T CB 0.245 69.162 68.868 0.082 0.000 0.936 103 T HN 0.487 nan 8.240 nan 0.000 0.503 104 N N 1.865 120.613 118.700 0.080 0.000 3.012 104 N HA 0.295 5.034 4.740 -0.001 0.000 0.270 104 N C -0.991 174.565 175.510 0.075 0.000 1.469 104 N CA -0.577 52.526 53.050 0.087 0.000 0.928 104 N CB 1.052 39.562 38.487 0.039 0.000 1.219 104 N HN 0.622 nan 8.380 nan 0.000 0.492 105 T N 1.434 116.065 114.554 0.128 0.000 2.806 105 T HA 0.347 4.696 4.350 -0.001 0.000 0.290 105 T C 0.170 174.973 174.700 0.172 0.000 0.966 105 T CA -0.308 61.859 62.100 0.111 0.000 1.060 105 T CB 1.037 69.978 68.868 0.121 0.000 0.927 105 T HN 0.111 nan 8.240 nan 0.000 0.485 106 I N 4.510 125.138 120.570 0.097 0.000 2.339 106 I HA 0.230 4.399 4.170 -0.001 0.000 0.290 106 I C 0.476 176.755 176.117 0.271 0.000 0.994 106 I CA -0.695 60.717 61.300 0.187 0.000 1.191 106 I CB 1.318 39.335 38.000 0.029 0.000 1.343 106 I HN 0.551 nan 8.210 nan 0.000 0.458 107 L N 4.575 126.007 121.223 0.348 0.000 2.416 107 L HA 0.110 4.449 4.340 -0.001 0.000 0.216 107 L C 0.804 177.954 176.870 0.467 0.000 1.098 107 L CA 0.651 55.706 54.840 0.358 0.000 0.840 107 L CB -0.275 41.921 42.059 0.229 0.000 0.981 107 L HN 0.788 nan 8.230 nan 0.000 0.462 108 S N -2.867 113.154 115.700 0.535 0.000 2.567 108 S HA 0.535 5.004 4.470 -0.001 0.000 0.270 108 S C -2.084 172.953 174.600 0.729 0.000 1.152 108 S CA -0.823 57.694 58.200 0.529 0.000 0.835 108 S CB 1.502 64.893 63.200 0.318 0.000 1.115 108 S HN 0.099 nan 8.310 nan 0.000 0.459 109 W N 2.366 123.962 121.300 0.493 0.000 3.624 109 W HA 0.698 5.357 4.660 -0.002 0.000 0.312 109 W C -1.407 175.374 176.519 0.436 0.000 1.203 109 W CA -0.066 57.608 57.345 0.547 0.000 1.225 109 W CB 1.465 31.334 29.460 0.682 0.000 1.321 109 W HN 1.399 nan 8.180 nan 0.000 0.506 110 S N 4.728 120.601 115.700 0.289 0.000 2.595 110 S HA 0.896 5.365 4.470 -0.001 0.000 0.281 110 S C -1.743 172.640 174.600 -0.363 0.000 1.117 110 S CA -0.634 57.434 58.200 -0.220 0.000 0.873 110 S CB 2.686 65.850 63.200 -0.059 0.000 1.108 110 S HN 0.741 nan 8.310 nan 0.000 0.477 111 F N 0.448 119.737 119.950 -1.101 0.000 2.608 111 F HA 0.693 5.219 4.527 -0.001 0.000 0.309 111 F C -1.280 174.150 175.800 -0.616 0.000 1.103 111 F CA 0.034 57.521 58.000 -0.856 0.000 0.954 111 F CB 2.185 40.439 39.000 -1.244 0.000 1.267 111 F HN 0.793 nan 8.300 nan 0.000 0.444 112 T N 3.099 117.120 114.554 -0.889 0.000 2.916 112 T HA 0.555 4.904 4.350 -0.001 0.000 0.298 112 T C -1.509 172.796 174.700 -0.659 0.000 1.031 112 T CA -0.810 60.999 62.100 -0.486 0.000 0.993 112 T CB 1.632 70.373 68.868 -0.211 0.000 1.045 112 T HN 0.587 nan 8.240 nan 0.000 0.454 113 S N 2.364 117.886 115.700 -0.296 0.000 2.571 113 S HA 0.658 5.127 4.470 -0.001 0.000 0.284 113 S C -1.521 173.064 174.600 -0.025 0.000 1.128 113 S CA -0.813 57.321 58.200 -0.111 0.000 0.970 113 S CB 0.600 63.859 63.200 0.099 0.000 1.039 113 S HN 0.587 nan 8.310 nan 0.000 0.485 114 K N 2.943 123.334 120.400 -0.015 0.000 2.443 114 K HA 0.544 4.863 4.320 -0.001 0.000 0.252 114 K C -1.789 174.795 176.600 -0.027 0.000 0.933 114 K CA -0.856 55.414 56.287 -0.028 0.000 0.792 114 K CB 2.065 34.531 32.500 -0.057 0.000 1.185 114 K HN 0.422 nan 8.250 nan 0.000 0.425 115 L N 2.986 124.181 121.223 -0.046 0.000 2.345 115 L HA 0.325 4.664 4.340 -0.001 0.000 0.274 115 L C -0.984 175.844 176.870 -0.071 0.000 0.999 115 L CA -0.376 54.421 54.840 -0.072 0.000 0.849 115 L CB 1.182 43.158 42.059 -0.138 0.000 1.220 115 L HN 0.446 nan 8.230 nan 0.000 0.422 116 K N 2.737 123.093 120.400 -0.073 0.000 2.266 116 K HA 0.383 4.703 4.320 -0.001 0.000 0.274 116 K C 0.014 176.579 176.600 -0.059 0.000 1.090 116 K CA -0.057 56.178 56.287 -0.088 0.000 0.925 116 K CB 0.776 33.209 32.500 -0.111 0.000 1.225 116 K HN 0.626 nan 8.250 nan 0.000 0.458 117 S N 2.551 118.225 115.700 -0.043 0.000 2.600 117 S HA 0.075 4.544 4.470 -0.001 0.000 0.265 117 S C 0.258 174.852 174.600 -0.011 0.000 1.325 117 S CA -0.631 57.559 58.200 -0.017 0.000 1.002 117 S CB 0.477 63.679 63.200 0.002 0.000 0.921 117 S HN 0.670 nan 8.310 nan 0.000 0.554 118 N N 2.592 121.295 118.700 0.004 0.000 2.819 118 N HA 0.167 4.907 4.740 -0.001 0.000 0.284 118 N C -1.378 174.141 175.510 0.015 0.000 1.196 118 N CA 0.244 53.299 53.050 0.008 0.000 1.114 118 N CB -0.623 37.873 38.487 0.015 0.000 1.437 118 N HN 0.409 nan 8.380 nan 0.000 0.518 119 S N -0.143 115.565 115.700 0.014 0.000 2.542 119 S HA 0.109 4.578 4.470 -0.001 0.000 0.276 119 S C -0.574 174.047 174.600 0.035 0.000 1.148 119 S CA -0.747 57.468 58.200 0.025 0.000 0.886 119 S CB 1.139 64.357 63.200 0.030 0.000 1.109 119 S HN 0.295 nan 8.310 nan 0.000 0.458 120 T N 4.159 118.740 114.554 0.046 0.000 2.528 120 T HA -0.085 4.264 4.350 -0.001 0.000 0.221 120 T C 0.385 175.167 174.700 0.136 0.000 1.164 120 T CA 1.112 63.254 62.100 0.070 0.000 3.024 120 T CB -1.168 67.732 68.868 0.054 0.000 0.957 120 T HN 0.753 nan 8.240 nan 0.000 0.370 121 H N 1.962 121.032 119.070 0.000 0.000 2.702 121 H HA -0.136 4.419 4.556 -0.001 0.000 0.328 121 H C -0.750 174.580 175.328 0.003 0.000 1.111 121 H CA 0.552 56.600 56.048 -0.001 0.000 1.109 121 H CB -0.851 28.909 29.762 -0.004 0.000 1.606 121 H HN 0.586 nan 8.280 nan 0.000 0.399 122 E N 2.679 122.886 120.200 0.011 0.000 2.256 122 E HA 0.277 4.626 4.350 -0.001 0.000 0.243 122 E C -0.127 176.455 176.600 -0.032 0.000 0.925 122 E CA -0.435 55.985 56.400 0.033 0.000 0.748 122 E CB 1.108 30.831 29.700 0.037 0.000 1.206 122 E HN 0.335 nan 8.360 nan 0.000 0.428 123 T N 2.121 116.650 114.554 -0.042 0.000 2.824 123 T HA 0.431 4.781 4.350 -0.001 0.000 0.280 123 T C 0.054 174.754 174.700 0.000 0.000 0.995 123 T CA -0.781 61.283 62.100 -0.060 0.000 1.009 123 T CB 0.930 69.725 68.868 -0.121 0.000 0.955 123 T HN 0.066 nan 8.240 nan 0.000 0.452 124 N N 1.342 120.043 118.700 0.002 0.000 2.399 124 N HA 0.762 5.501 4.740 -0.001 0.000 0.295 124 N C -1.004 174.523 175.510 0.028 0.000 1.048 124 N CA -0.450 52.622 53.050 0.037 0.000 0.886 124 N CB 1.689 40.209 38.487 0.055 0.000 1.185 124 N HN 0.870 nan 8.380 nan 0.000 0.487 125 A N 1.175 124.026 122.820 0.052 0.000 2.549 125 A HA 0.740 5.059 4.320 -0.001 0.000 0.297 125 A C -1.871 175.766 177.584 0.089 0.000 1.061 125 A CA -0.493 51.572 52.037 0.048 0.000 0.690 125 A CB 1.164 20.175 19.000 0.017 0.000 1.287 125 A HN 0.527 nan 8.150 nan 0.000 0.402 126 L N 1.230 122.512 121.223 0.099 0.000 2.408 126 L HA 0.881 5.221 4.340 -0.001 0.000 0.268 126 L C -1.098 175.834 176.870 0.103 0.000 0.986 126 L CA -0.121 54.805 54.840 0.143 0.000 0.820 126 L CB 2.080 44.273 42.059 0.223 0.000 1.303 126 L HN 0.970 nan 8.230 nan 0.000 0.411 127 H N 4.057 123.104 119.070 -0.039 0.000 3.042 127 H HA 0.646 5.202 4.556 -0.001 0.000 0.345 127 H C -1.936 173.281 175.328 -0.185 0.000 1.052 127 H CA -0.626 55.312 56.048 -0.183 0.000 1.311 127 H CB 1.157 30.823 29.762 -0.160 0.000 1.810 127 H HN 0.522 nan 8.280 nan 0.000 0.505 128 F N 3.390 122.714 119.950 -1.043 0.000 2.588 128 F HA 0.642 5.168 4.527 -0.001 0.000 0.310 128 F C -1.575 173.555 175.800 -1.116 0.000 1.082 128 F CA -1.399 55.965 58.000 -1.059 0.000 0.929 128 F CB 1.818 40.120 39.000 -1.162 0.000 1.254 128 F HN 0.570 nan 8.300 nan 0.000 0.455 129 M N 4.091 123.297 119.600 -0.657 0.000 2.224 129 M HA 0.584 5.063 4.480 -0.001 0.000 0.281 129 M C -2.534 173.531 176.300 -0.392 0.000 1.025 129 M CA -0.337 54.713 55.300 -0.415 0.000 0.954 129 M CB 1.524 34.008 32.600 -0.193 0.000 1.639 129 M HN 0.673 nan 8.290 nan 0.000 0.461 130 F N 4.076 123.996 119.950 -0.050 0.000 2.375 130 F HA 0.433 4.959 4.527 -0.001 0.000 0.361 130 F C 0.862 176.532 175.800 -0.217 0.000 1.117 130 F CA -0.521 57.339 58.000 -0.235 0.000 1.037 130 F CB 0.994 39.719 39.000 -0.458 0.000 1.192 130 F HN 0.636 nan 8.300 nan 0.000 0.452 131 N N 1.872 120.564 118.700 -0.013 0.000 2.282 131 N HA 0.012 4.751 4.740 -0.001 0.000 0.185 131 N C -0.539 174.969 175.510 -0.003 0.000 1.099 131 N CA 0.334 53.400 53.050 0.026 0.000 0.878 131 N CB 0.599 39.112 38.487 0.042 0.000 0.993 131 N HN 0.757 nan 8.380 nan 0.000 0.481 132 Q N -0.665 119.062 119.800 -0.121 0.000 2.364 132 Q HA 0.338 4.677 4.340 -0.001 0.000 0.257 132 Q C -1.750 174.161 176.000 -0.148 0.000 0.956 132 Q CA -0.663 55.114 55.803 -0.043 0.000 0.924 132 Q CB 0.287 29.055 28.738 0.050 0.000 1.413 132 Q HN -0.163 nan 8.270 nan 0.000 0.418 133 F N 1.414 121.427 119.950 0.105 0.000 2.399 133 F HA 0.656 5.182 4.527 -0.001 0.000 0.334 133 F C 0.733 176.557 175.800 0.041 0.000 1.097 133 F CA -0.397 57.629 58.000 0.044 0.000 1.076 133 F CB 1.909 40.900 39.000 -0.014 0.000 1.162 133 F HN 0.734 nan 8.300 nan 0.000 0.495 134 S N 1.318 117.132 115.700 0.189 0.000 2.722 134 S HA 0.413 4.883 4.470 -0.001 0.000 0.292 134 S C 0.750 175.408 174.600 0.096 0.000 1.135 134 S CA -0.972 57.299 58.200 0.119 0.000 1.003 134 S CB 1.651 64.901 63.200 0.083 0.000 1.067 134 S HN 0.680 nan 8.310 nan 0.000 0.546 135 K N -0.043 120.395 120.400 0.065 0.000 2.152 135 K HA -0.094 4.225 4.320 -0.001 0.000 0.206 135 K C -0.071 176.548 176.600 0.031 0.000 1.048 135 K CA 1.724 58.037 56.287 0.043 0.000 0.933 135 K CB -0.233 32.285 32.500 0.032 0.000 0.721 135 K HN 0.674 nan 8.250 nan 0.000 0.447 136 D N 0.713 121.132 120.400 0.032 0.000 2.456 136 D HA 0.027 4.667 4.640 -0.001 0.000 0.287 136 D C -1.249 175.063 176.300 0.021 0.000 1.186 136 D CA -0.370 53.640 54.000 0.017 0.000 0.916 136 D CB 0.634 41.438 40.800 0.006 0.000 1.029 136 D HN -0.208 nan 8.370 nan 0.000 0.498 137 Q N 2.429 122.246 119.800 0.029 0.000 2.553 137 Q HA 0.174 4.513 4.340 -0.001 0.000 0.221 137 Q C 0.699 176.697 176.000 -0.003 0.000 1.219 137 Q CA 0.091 55.916 55.803 0.037 0.000 0.955 137 Q CB 0.511 29.282 28.738 0.056 0.000 1.399 137 Q HN 0.295 nan 8.270 nan 0.000 0.551 138 K N 1.228 121.607 120.400 -0.035 0.000 2.442 138 K HA -0.107 4.213 4.320 -0.001 0.000 0.198 138 K C 0.110 176.577 176.600 -0.221 0.000 1.042 138 K CA 1.166 57.378 56.287 -0.125 0.000 0.958 138 K CB 0.387 32.797 32.500 -0.149 0.000 0.766 138 K HN 0.580 nan 8.250 nan 0.000 0.474 139 D N -0.034 120.305 120.400 -0.101 0.000 2.325 139 D HA 0.034 4.673 4.640 -0.001 0.000 0.225 139 D C 0.212 176.483 176.300 -0.049 0.000 1.096 139 D CA 0.105 54.025 54.000 -0.134 0.000 0.844 139 D CB 0.063 40.892 40.800 0.049 0.000 0.925 139 D HN 0.029 nan 8.370 nan 0.000 0.513 140 L N 0.307 121.536 121.223 0.009 0.000 2.354 140 L HA 0.493 4.832 4.340 -0.001 0.000 0.269 140 L C -0.471 176.446 176.870 0.077 0.000 1.005 140 L CA -1.093 53.779 54.840 0.054 0.000 0.819 140 L CB 2.657 44.729 42.059 0.021 0.000 1.311 140 L HN -0.185 nan 8.230 nan 0.000 0.423 141 I N 3.896 124.515 120.570 0.082 0.000 2.330 141 I HA 0.310 4.479 4.170 -0.001 0.000 0.286 141 I C -0.484 175.652 176.117 0.031 0.000 1.025 141 I CA -0.349 60.988 61.300 0.063 0.000 1.197 141 I CB 1.226 39.242 38.000 0.027 0.000 1.358 141 I HN 0.305 nan 8.210 nan 0.000 0.467 142 L N 7.145 128.376 121.223 0.013 0.000 2.292 142 L HA 0.434 4.773 4.340 -0.001 0.000 0.284 142 L C -0.129 176.733 176.870 -0.014 0.000 1.065 142 L CA -0.372 54.462 54.840 -0.010 0.000 0.806 142 L CB 0.974 43.018 42.059 -0.025 0.000 1.175 142 L HN 0.578 nan 8.230 nan 0.000 0.431 143 Q N 1.493 121.280 119.800 -0.022 0.000 2.399 143 Q HA 0.626 4.966 4.340 -0.001 0.000 0.276 143 Q C 0.477 176.452 176.000 -0.043 0.000 1.098 143 Q CA -0.293 55.493 55.803 -0.030 0.000 0.827 143 Q CB 2.427 31.148 28.738 -0.030 0.000 1.386 143 Q HN 0.797 nan 8.270 nan 0.000 0.443 144 G N 1.699 110.472 108.800 -0.045 0.000 2.574 144 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.286 144 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.286 144 G C -0.071 174.803 174.900 -0.043 0.000 1.212 144 G CA 0.367 45.437 45.100 -0.049 0.000 0.979 144 G HN 0.770 nan 8.290 nan 0.000 0.557 145 D N 1.968 122.341 120.400 -0.045 0.000 2.336 145 D HA 0.397 5.036 4.640 -0.001 0.000 0.229 145 D C 1.470 177.743 176.300 -0.045 0.000 1.061 145 D CA 0.901 54.877 54.000 -0.040 0.000 0.875 145 D CB -0.297 40.481 40.800 -0.036 0.000 0.904 145 D HN 0.858 nan 8.370 nan 0.000 0.525 146 A N 1.117 123.904 122.820 -0.055 0.000 2.511 146 A HA 0.393 4.713 4.320 -0.001 0.000 0.242 146 A C 0.818 178.363 177.584 -0.064 0.000 1.069 146 A CA 0.221 52.216 52.037 -0.070 0.000 0.763 146 A CB 0.112 19.064 19.000 -0.079 0.000 1.001 146 A HN 0.190 nan 8.150 nan 0.000 0.498 147 T N -1.039 113.469 114.554 -0.077 0.000 2.853 147 T HA 0.766 5.115 4.350 -0.001 0.000 0.311 147 T C -0.532 174.117 174.700 -0.085 0.000 1.307 147 T CA -0.068 61.995 62.100 -0.061 0.000 1.019 147 T CB 1.548 70.394 68.868 -0.037 0.000 1.264 147 T HN 1.521 nan 8.240 nan 0.000 0.497 148 T N -2.138 112.384 114.554 -0.054 0.000 2.906 148 T HA 0.821 5.170 4.350 -0.001 0.000 0.295 148 T C 0.792 175.506 174.700 0.024 0.000 1.061 148 T CA 0.039 62.117 62.100 -0.037 0.000 1.000 148 T CB 1.405 70.266 68.868 -0.011 0.000 1.103 148 T HN 2.029 nan 8.240 nan 0.000 0.486 149 G N 1.506 110.344 108.800 0.062 0.000 3.288 149 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.195 149 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.195 149 G C 0.295 175.236 174.900 0.067 0.000 1.093 149 G CA 0.068 45.209 45.100 0.068 0.000 0.852 149 G HN 1.503 nan 8.290 nan 0.000 0.453 150 T N 0.818 115.403 114.554 0.052 0.000 2.784 150 T HA 0.437 4.786 4.350 -0.001 0.000 0.291 150 T C 0.520 175.263 174.700 0.072 0.000 0.942 150 T CA 0.734 62.865 62.100 0.052 0.000 1.161 150 T CB 1.122 70.013 68.868 0.038 0.000 0.885 150 T HN 0.477 nan 8.240 nan 0.000 0.534 151 D N 2.236 122.679 120.400 0.072 0.000 3.059 151 D HA -0.219 4.420 4.640 -0.001 0.000 0.213 151 D C 1.139 177.506 176.300 0.112 0.000 1.144 151 D CA 1.848 55.898 54.000 0.083 0.000 0.975 151 D CB -1.429 39.419 40.800 0.080 0.000 1.125 151 D HN 1.483 nan 8.370 nan 0.000 0.412 152 G N -0.059 108.819 108.800 0.129 0.000 2.198 152 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.257 152 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.257 152 G C 0.070 175.151 174.900 0.300 0.000 1.042 152 G CA 0.456 45.666 45.100 0.184 0.000 0.791 152 G HN 0.423 nan 8.290 nan 0.000 0.502 153 N N -0.982 117.863 118.700 0.242 0.000 2.457 153 N HA 0.707 5.446 4.740 -0.001 0.000 0.290 153 N C -0.603 174.892 175.510 -0.024 0.000 1.232 153 N CA -0.813 52.379 53.050 0.237 0.000 0.852 153 N CB 1.686 40.256 38.487 0.138 0.000 1.313 153 N HN 0.328 nan 8.380 nan 0.000 0.522 154 L N 0.949 121.953 121.223 -0.365 0.000 2.280 154 L HA 0.368 4.707 4.340 -0.001 0.000 0.287 154 L C -0.534 176.178 176.870 -0.264 0.000 1.023 154 L CA -0.172 54.312 54.840 -0.594 0.000 0.819 154 L CB 0.541 41.863 42.059 -1.227 0.000 1.212 154 L HN 0.289 nan 8.230 nan 0.000 0.420 155 E N 6.095 126.198 120.200 -0.162 0.000 2.046 155 E HA 0.167 4.516 4.350 -0.001 0.000 0.279 155 E C 0.817 177.359 176.600 -0.097 0.000 0.989 155 E CA -0.165 56.185 56.400 -0.084 0.000 0.798 155 E CB 1.550 31.226 29.700 -0.040 0.000 1.086 155 E HN 0.790 nan 8.360 nan 0.000 0.399 156 L N 1.503 122.669 121.223 -0.096 0.000 2.093 156 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 156 L C 1.398 178.229 176.870 -0.065 0.000 1.085 156 L CA 1.226 56.007 54.840 -0.097 0.000 0.755 156 L CB -0.246 41.751 42.059 -0.103 0.000 0.904 156 L HN 0.413 nan 8.230 nan 0.000 0.435 157 T N -3.272 111.257 114.554 -0.040 0.000 2.930 157 T HA 0.429 4.779 4.350 -0.001 0.000 0.290 157 T C 0.106 174.796 174.700 -0.018 0.000 1.052 157 T CA -1.093 60.990 62.100 -0.028 0.000 1.017 157 T CB 1.820 70.679 68.868 -0.015 0.000 1.137 157 T HN -0.152 nan 8.240 nan 0.000 0.511 158 R N 0.621 121.112 120.500 -0.016 0.000 2.583 158 R HA 0.393 4.733 4.340 -0.001 0.000 0.274 158 R C -0.661 175.639 176.300 0.000 0.000 0.998 158 R CA -0.114 55.980 56.100 -0.010 0.000 1.081 158 R CB -0.142 30.151 30.300 -0.011 0.000 0.940 158 R HN 0.592 nan 8.270 nan 0.000 0.413 159 V N 2.015 121.930 119.914 0.002 0.000 2.686 159 V HA 0.199 4.318 4.120 -0.001 0.000 0.306 159 V C 0.315 176.415 176.094 0.009 0.000 1.065 159 V CA -0.992 61.314 62.300 0.011 0.000 0.894 159 V CB 2.079 33.911 31.823 0.015 0.000 1.004 159 V HN 0.948 nan 8.190 nan 0.000 0.424 160 S N 2.896 118.603 115.700 0.012 0.000 2.596 160 S HA 0.137 4.607 4.470 -0.001 0.000 0.260 160 S C 1.330 175.937 174.600 0.012 0.000 1.336 160 S CA 0.255 58.461 58.200 0.010 0.000 0.993 160 S CB 0.948 64.154 63.200 0.011 0.000 0.923 160 S HN 0.702 nan 8.310 nan 0.000 0.567 161 S N 1.857 117.563 115.700 0.010 0.000 2.400 161 S HA -0.185 4.284 4.470 -0.001 0.000 0.232 161 S C 1.772 176.381 174.600 0.015 0.000 1.025 161 S CA 1.725 59.932 58.200 0.012 0.000 0.993 161 S CB -0.899 62.307 63.200 0.010 0.000 0.808 161 S HN 0.964 nan 8.310 nan 0.000 0.478 162 N N 0.526 119.235 118.700 0.015 0.000 2.416 162 N HA 0.181 4.920 4.740 -0.001 0.000 0.177 162 N C 1.037 176.560 175.510 0.021 0.000 1.036 162 N CA 1.072 54.132 53.050 0.017 0.000 0.901 162 N CB -0.260 38.237 38.487 0.016 0.000 0.976 162 N HN 0.380 nan 8.380 nan 0.000 0.444 163 G N -1.758 107.055 108.800 0.022 0.000 2.164 163 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.154 163 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.154 163 G C -0.481 174.436 174.900 0.029 0.000 1.014 163 G CA -0.050 45.066 45.100 0.027 0.000 0.683 163 G HN 0.330 nan 8.290 nan 0.000 0.500 164 S N 3.194 118.909 115.700 0.025 0.000 2.513 164 S HA 0.592 5.061 4.470 -0.001 0.000 0.276 164 S C -1.716 172.901 174.600 0.027 0.000 1.254 164 S CA -0.803 57.413 58.200 0.027 0.000 1.053 164 S CB 1.962 65.176 63.200 0.024 0.000 0.958 164 S HN 0.381 nan 8.310 nan 0.000 0.491 165 P HA 0.122 nan 4.420 nan 0.000 0.272 165 P C -1.004 176.311 177.300 0.025 0.000 1.230 165 P CA -0.442 62.678 63.100 0.033 0.000 0.788 165 P CB 0.547 32.275 31.700 0.047 0.000 0.949 166 Q N 0.321 120.131 119.800 0.017 0.000 2.306 166 Q HA 0.520 4.859 4.340 -0.001 0.000 0.265 166 Q C 0.582 176.584 176.000 0.003 0.000 1.022 166 Q CA -0.594 55.213 55.803 0.007 0.000 0.853 166 Q CB 1.926 30.663 28.738 -0.001 0.000 1.327 166 Q HN 0.575 nan 8.270 nan 0.000 0.449 167 G N 0.064 108.860 108.800 -0.008 0.000 2.616 167 G HA2 0.289 4.248 3.960 -0.001 0.000 0.268 167 G HA3 0.289 4.248 3.960 -0.001 0.000 0.268 167 G C -0.402 174.481 174.900 -0.027 0.000 1.213 167 G CA -0.319 44.769 45.100 -0.020 0.000 0.926 167 G HN 0.638 nan 8.290 nan 0.000 0.523 168 S N -1.445 114.233 115.700 -0.037 0.000 3.436 168 S HA -0.135 4.335 4.470 -0.001 0.000 0.393 168 S C 0.229 174.810 174.600 -0.032 0.000 0.914 168 S CA 0.973 59.150 58.200 -0.039 0.000 1.317 168 S CB -1.315 61.859 63.200 -0.043 0.000 0.920 168 S HN 1.142 nan 8.310 nan 0.000 0.564 169 S N 0.456 116.139 115.700 -0.029 0.000 2.536 169 S HA 0.808 5.277 4.470 -0.001 0.000 0.287 169 S C -0.476 174.101 174.600 -0.038 0.000 1.101 169 S CA -0.416 57.766 58.200 -0.030 0.000 0.950 169 S CB 1.499 64.686 63.200 -0.022 0.000 1.056 169 S HN 0.756 nan 8.310 nan 0.000 0.481 170 V N 1.395 121.280 119.914 -0.048 0.000 2.789 170 V HA 1.012 5.131 4.120 -0.001 0.000 0.311 170 V C 0.313 176.367 176.094 -0.068 0.000 1.073 170 V CA -0.547 61.714 62.300 -0.064 0.000 0.921 170 V CB 1.256 33.033 31.823 -0.076 0.000 1.009 170 V HN 1.119 nan 8.190 nan 0.000 0.426 171 G N 2.487 111.238 108.800 -0.081 0.000 2.742 171 G HA2 0.782 4.741 3.960 -0.001 0.000 0.296 171 G HA3 0.782 4.741 3.960 -0.001 0.000 0.296 171 G C -1.511 173.335 174.900 -0.091 0.000 1.436 171 G CA -0.926 44.127 45.100 -0.079 0.000 0.928 171 G HN 0.696 nan 8.290 nan 0.000 0.520 172 R N -0.561 119.897 120.500 -0.070 0.000 2.707 172 R HA 0.776 5.115 4.340 -0.001 0.000 0.272 172 R C -1.109 175.181 176.300 -0.017 0.000 1.011 172 R CA -0.824 55.259 56.100 -0.030 0.000 0.893 172 R CB 2.687 32.987 30.300 0.001 0.000 1.233 172 R HN 0.876 nan 8.270 nan 0.000 0.464 173 A N 2.633 125.449 122.820 -0.007 0.000 2.385 173 A HA 0.635 4.954 4.320 -0.001 0.000 0.290 173 A C -1.542 176.084 177.584 0.069 0.000 1.094 173 A CA -0.557 51.480 52.037 -0.001 0.000 0.729 173 A CB 0.745 19.700 19.000 -0.076 0.000 1.194 173 A HN 0.367 nan 8.150 nan 0.000 0.442 174 L N 2.056 123.344 121.223 0.108 0.000 2.346 174 L HA 0.567 4.906 4.340 -0.001 0.000 0.274 174 L C -0.203 176.774 176.870 0.178 0.000 1.007 174 L CA -0.424 54.486 54.840 0.116 0.000 0.818 174 L CB 1.334 43.403 42.059 0.017 0.000 1.284 174 L HN 0.674 nan 8.230 nan 0.000 0.424 175 F N 1.370 121.343 119.950 0.038 0.000 2.538 175 F HA 0.039 4.565 4.527 -0.001 0.000 0.371 175 F C 1.183 176.959 175.800 -0.040 0.000 1.087 175 F CA 0.037 57.960 58.000 -0.129 0.000 1.250 175 F CB 0.373 39.109 39.000 -0.440 0.000 1.110 175 F HN 0.513 nan 8.300 nan 0.000 0.570 176 Y N 4.651 124.485 120.300 -0.778 0.000 2.102 176 Y HA -0.125 4.424 4.550 -0.001 0.000 0.280 176 Y C 1.328 176.941 175.900 -0.478 0.000 1.178 176 Y CA 1.646 59.404 58.100 -0.569 0.000 1.146 176 Y CB -0.450 37.690 38.460 -0.534 0.000 0.968 176 Y HN 0.610 nan 8.280 nan 0.000 0.504 177 A N 0.812 123.297 122.820 -0.559 0.000 2.354 177 A HA 0.366 4.685 4.320 -0.001 0.000 0.269 177 A C -2.388 175.229 177.584 0.054 0.000 1.109 177 A CA -1.389 50.561 52.037 -0.145 0.000 0.800 177 A CB -0.288 18.742 19.000 0.051 0.000 1.045 177 A HN 0.185 nan 8.150 nan 0.000 0.489 178 P HA 0.296 nan 4.420 nan 0.000 0.270 178 P C -0.890 176.654 177.300 0.406 0.000 1.223 178 P CA -0.100 63.126 63.100 0.210 0.000 0.785 178 P CB 0.709 32.507 31.700 0.164 0.000 0.923 179 V N 1.970 122.096 119.914 0.354 0.000 2.487 179 V HA 0.176 4.296 4.120 -0.001 0.000 0.298 179 V C -0.051 176.029 176.094 -0.023 0.000 1.028 179 V CA -0.496 61.945 62.300 0.235 0.000 0.860 179 V CB 1.095 33.013 31.823 0.158 0.000 0.991 179 V HN 0.578 nan 8.190 nan 0.000 0.427 180 H N 4.073 122.805 119.070 -0.563 0.000 3.004 180 H HA 0.196 4.751 4.556 -0.001 0.000 0.267 180 H C 0.779 175.810 175.328 -0.495 0.000 1.165 180 H CA -0.440 54.888 56.048 -1.200 0.000 1.450 180 H CB 0.965 29.908 29.762 -1.366 0.000 1.488 180 H HN 0.669 nan 8.280 nan 0.000 0.478 181 I N 6.642 127.064 120.570 -0.247 0.000 2.584 181 I HA -0.000 4.169 4.170 -0.001 0.000 0.255 181 I C -0.062 176.110 176.117 0.092 0.000 1.145 181 I CA 0.471 61.765 61.300 -0.010 0.000 1.462 181 I CB 0.139 38.205 38.000 0.111 0.000 1.102 181 I HN 0.570 nan 8.210 nan 0.000 0.433 182 W N -0.288 120.911 121.300 -0.168 0.000 3.025 182 W HA 0.608 5.268 4.660 -0.001 0.000 0.343 182 W C -1.161 175.222 176.519 -0.225 0.000 1.246 182 W CA -0.790 56.470 57.345 -0.142 0.000 1.178 182 W CB 0.650 30.107 29.460 -0.005 0.000 1.463 182 W HN -0.119 nan 8.180 nan 0.000 0.578 183 E N 0.235 120.578 120.200 0.238 0.000 2.390 183 E HA 0.260 4.609 4.350 -0.001 0.000 0.277 183 E C 0.800 177.627 176.600 0.378 0.000 0.939 183 E CA 0.005 56.472 56.400 0.111 0.000 0.769 183 E CB 2.455 32.085 29.700 -0.116 0.000 1.251 183 E HN 0.432 nan 8.360 nan 0.000 0.450 184 S N 1.312 117.216 115.700 0.340 0.000 2.402 184 S HA -0.175 4.294 4.470 -0.001 0.000 0.233 184 S C 1.515 176.211 174.600 0.160 0.000 1.030 184 S CA 1.696 60.068 58.200 0.287 0.000 1.003 184 S CB -0.094 63.239 63.200 0.223 0.000 0.813 184 S HN 0.283 nan 8.310 nan 0.000 0.477 185 S N 0.274 116.042 115.700 0.115 0.000 2.730 185 S HA 0.632 5.101 4.470 -0.001 0.000 0.244 185 S C 0.400 175.028 174.600 0.046 0.000 1.022 185 S CA -0.064 58.178 58.200 0.070 0.000 1.014 185 S CB -0.273 62.961 63.200 0.057 0.000 0.963 185 S HN 0.746 nan 8.310 nan 0.000 0.540 186 A N 1.309 124.159 122.820 0.050 0.000 2.515 186 A HA 0.346 4.665 4.320 -0.001 0.000 0.263 186 A C 1.460 179.050 177.584 0.010 0.000 1.096 186 A CA -0.089 51.958 52.037 0.017 0.000 0.769 186 A CB -0.024 18.983 19.000 0.012 0.000 1.040 186 A HN 0.367 nan 8.150 nan 0.000 0.505 187 V N 3.288 123.196 119.914 -0.009 0.000 2.332 187 V HA -0.147 3.972 4.120 -0.001 0.000 0.248 187 V C 0.828 176.905 176.094 -0.030 0.000 1.055 187 V CA 1.888 64.177 62.300 -0.019 0.000 1.038 187 V CB -0.767 31.039 31.823 -0.028 0.000 0.651 187 V HN 0.648 nan 8.190 nan 0.000 0.450 188 V N -1.194 118.698 119.914 -0.038 0.000 2.733 188 V HA 0.848 4.968 4.120 -0.001 0.000 0.306 188 V C -0.540 175.533 176.094 -0.035 0.000 1.084 188 V CA -0.271 62.000 62.300 -0.049 0.000 0.905 188 V CB 1.531 33.312 31.823 -0.070 0.000 1.010 188 V HN 0.275 nan 8.190 nan 0.000 0.424 189 A N 3.172 125.983 122.820 -0.014 0.000 2.393 189 A HA 1.045 5.364 4.320 -0.001 0.000 0.306 189 A C -0.348 177.260 177.584 0.039 0.000 1.050 189 A CA -0.105 51.956 52.037 0.041 0.000 0.724 189 A CB 2.021 21.097 19.000 0.126 0.000 1.248 189 A HN 1.638 nan 8.150 nan 0.000 0.424 190 S N 0.315 116.057 115.700 0.070 0.000 2.567 190 S HA 0.862 5.331 4.470 -0.001 0.000 0.270 190 S C -0.929 173.733 174.600 0.103 0.000 1.152 190 S CA -0.570 57.641 58.200 0.019 0.000 0.835 190 S CB 1.020 64.151 63.200 -0.114 0.000 1.115 190 S HN 2.020 nan 8.310 nan 0.000 0.459 191 F N -0.955 118.983 119.950 -0.021 0.000 2.668 191 F HA 0.905 5.431 4.527 -0.001 0.000 0.309 191 F C -1.403 174.258 175.800 -0.232 0.000 1.117 191 F CA -0.791 57.078 58.000 -0.218 0.000 0.951 191 F CB 1.277 40.178 39.000 -0.166 0.000 1.323 191 F HN 0.946 nan 8.300 nan 0.000 0.451 192 E N 1.945 122.050 120.200 -0.159 0.000 2.291 192 E HA 0.782 5.132 4.350 -0.001 0.000 0.276 192 E C -2.032 174.437 176.600 -0.219 0.000 0.896 192 E CA -1.218 55.060 56.400 -0.202 0.000 0.774 192 E CB 2.009 31.534 29.700 -0.291 0.000 1.227 192 E HN 1.128 nan 8.360 nan 0.000 0.413 193 A N 2.537 125.286 122.820 -0.117 0.000 2.355 193 A HA 0.851 5.170 4.320 -0.001 0.000 0.324 193 A C -0.654 176.913 177.584 -0.028 0.000 1.117 193 A CA -0.587 51.452 52.037 0.003 0.000 0.785 193 A CB 2.028 20.923 19.000 -0.174 0.000 1.254 193 A HN 0.573 nan 8.150 nan 0.000 0.453 194 T N 1.354 116.048 114.554 0.234 0.000 2.933 194 T HA 0.710 5.059 4.350 -0.001 0.000 0.305 194 T C -1.192 173.838 174.700 0.549 0.000 1.092 194 T CA -0.186 62.077 62.100 0.272 0.000 1.008 194 T CB 1.021 70.046 68.868 0.261 0.000 1.102 194 T HN 1.199 nan 8.240 nan 0.000 0.469 195 F N -0.989 119.131 119.950 0.283 0.000 2.688 195 F HA 0.695 5.221 4.527 -0.001 0.000 0.308 195 F C -0.552 175.392 175.800 0.240 0.000 1.117 195 F CA -1.151 57.042 58.000 0.322 0.000 0.976 195 F CB 0.763 39.938 39.000 0.292 0.000 1.291 195 F HN 0.543 nan 8.300 nan 0.000 0.439 196 T N 1.028 115.775 114.554 0.322 0.000 2.794 196 T HA 0.794 5.143 4.350 -0.001 0.000 0.280 196 T C -0.879 173.955 174.700 0.224 0.000 0.987 196 T CA -0.492 61.635 62.100 0.046 0.000 0.993 196 T CB 1.186 70.066 68.868 0.019 0.000 0.939 196 T HN 0.840 nan 8.240 nan 0.000 0.449 197 F N 1.514 121.591 119.950 0.211 0.000 2.611 197 F HA 0.870 5.396 4.527 -0.001 0.000 0.324 197 F C -1.346 174.578 175.800 0.207 0.000 1.061 197 F CA -2.147 56.002 58.000 0.248 0.000 0.954 197 F CB 1.362 40.550 39.000 0.313 0.000 1.301 197 F HN 0.545 nan 8.300 nan 0.000 0.482 198 L N 3.528 124.986 121.223 0.392 0.000 2.427 198 L HA 0.576 4.915 4.340 -0.001 0.000 0.264 198 L C -1.590 175.478 176.870 0.330 0.000 0.989 198 L CA -0.929 54.091 54.840 0.301 0.000 0.865 198 L CB 0.984 43.153 42.059 0.183 0.000 1.209 198 L HN 0.692 nan 8.230 nan 0.000 0.430 199 I N 4.916 125.723 120.570 0.396 0.000 2.307 199 I HA 0.399 4.569 4.170 -0.001 0.000 0.289 199 I C 0.024 176.253 176.117 0.186 0.000 1.021 199 I CA -0.432 61.041 61.300 0.288 0.000 1.224 199 I CB 1.036 39.233 38.000 0.328 0.000 1.376 199 I HN 0.513 nan 8.210 nan 0.000 0.470 200 K N 3.909 124.388 120.400 0.132 0.000 2.316 200 K HA 0.631 4.950 4.320 -0.001 0.000 0.251 200 K C -1.034 175.608 176.600 0.070 0.000 0.934 200 K CA -0.549 55.789 56.287 0.085 0.000 0.802 200 K CB 2.358 34.902 32.500 0.074 0.000 1.171 200 K HN 0.500 nan 8.250 nan 0.000 0.426 201 S N 2.467 118.195 115.700 0.046 0.000 2.571 201 S HA 0.431 4.900 4.470 -0.001 0.000 0.284 201 S C -2.053 172.569 174.600 0.036 0.000 1.128 201 S CA -1.414 56.815 58.200 0.049 0.000 0.970 201 S CB 1.325 64.555 63.200 0.048 0.000 1.039 201 S HN 0.525 nan 8.310 nan 0.000 0.485 202 P HA 0.083 nan 4.420 nan 0.000 0.218 202 P C 0.191 177.519 177.300 0.048 0.000 1.151 202 P CA 0.487 63.611 63.100 0.040 0.000 0.850 202 P CB -0.188 31.537 31.700 0.042 0.000 0.801 203 D N 0.019 120.464 120.400 0.076 0.000 2.356 203 D HA -0.030 4.609 4.640 -0.001 0.000 0.258 203 D C 1.091 177.440 176.300 0.082 0.000 1.279 203 D CA -0.313 53.749 54.000 0.103 0.000 1.016 203 D CB 0.371 41.279 40.800 0.180 0.000 1.107 203 D HN -0.059 nan 8.370 nan 0.000 0.544 204 S N -1.278 114.485 115.700 0.104 0.000 2.446 204 S HA -0.179 4.290 4.470 -0.001 0.000 0.200 204 S C 0.738 175.331 174.600 -0.011 0.000 1.248 204 S CA 0.452 58.679 58.200 0.045 0.000 1.813 204 S CB -0.592 62.649 63.200 0.068 0.000 0.870 204 S HN 0.529 nan 8.310 nan 0.000 0.371 205 H N 3.007 121.990 119.070 -0.145 0.000 2.610 205 H HA 0.402 4.957 4.556 -0.001 0.000 0.336 205 H C -2.385 172.886 175.328 -0.095 0.000 1.087 205 H CA -1.912 54.033 56.048 -0.172 0.000 1.405 205 H CB 1.121 30.714 29.762 -0.282 0.000 1.460 205 H HN 0.351 nan 8.280 nan 0.000 0.538 206 P HA 0.410 nan 4.420 nan 0.000 0.278 206 P C -1.433 176.077 177.300 0.349 0.000 1.258 206 P CA -0.522 62.699 63.100 0.202 0.000 0.811 206 P CB 1.630 33.382 31.700 0.086 0.000 1.063 207 A N 0.615 123.594 122.820 0.264 0.000 2.590 207 A HA 0.448 4.767 4.320 -0.001 0.000 0.294 207 A C -0.824 176.849 177.584 0.148 0.000 1.046 207 A CA -0.380 51.801 52.037 0.241 0.000 0.684 207 A CB 0.395 19.518 19.000 0.205 0.000 1.279 207 A HN 0.396 nan 8.150 nan 0.000 0.415 208 D N -0.410 120.058 120.400 0.114 0.000 2.498 208 D HA 0.462 5.101 4.640 -0.001 0.000 0.223 208 D C 0.592 176.969 176.300 0.129 0.000 1.125 208 D CA 1.368 55.445 54.000 0.128 0.000 0.835 208 D CB 1.222 42.063 40.800 0.068 0.000 1.086 208 D HN 1.456 nan 8.370 nan 0.000 0.510 209 G N 0.009 108.873 108.800 0.106 0.000 2.361 209 G HA2 0.154 4.113 3.960 -0.001 0.000 0.331 209 G HA3 0.154 4.113 3.960 -0.001 0.000 0.331 209 G C -1.684 173.236 174.900 0.032 0.000 1.324 209 G CA -0.995 44.161 45.100 0.092 0.000 0.984 209 G HN 0.018 nan 8.290 nan 0.000 0.586 210 I N 0.260 120.828 120.570 -0.003 0.000 2.689 210 I HA 0.767 4.936 4.170 -0.001 0.000 0.299 210 I C 0.302 176.394 176.117 -0.041 0.000 1.059 210 I CA -0.955 60.315 61.300 -0.049 0.000 1.055 210 I CB 2.207 40.161 38.000 -0.077 0.000 1.243 210 I HN 1.167 nan 8.210 nan 0.000 0.425 211 A N 4.261 127.054 122.820 -0.045 0.000 2.520 211 A HA 0.689 5.008 4.320 -0.001 0.000 0.298 211 A C -1.600 176.026 177.584 0.070 0.000 1.051 211 A CA -0.400 51.657 52.037 0.034 0.000 0.690 211 A CB 1.452 20.466 19.000 0.022 0.000 1.281 211 A HN 0.556 nan 8.150 nan 0.000 0.402 212 F N 3.231 123.197 119.950 0.026 0.000 2.408 212 F HA 0.760 5.287 4.527 -0.001 0.000 0.344 212 F C -0.821 175.073 175.800 0.156 0.000 1.112 212 F CA -1.256 56.742 58.000 -0.004 0.000 1.096 212 F CB 0.733 39.811 39.000 0.130 0.000 1.129 212 F HN 0.582 nan 8.300 nan 0.000 0.486 213 F N 5.338 124.761 119.950 -0.878 0.000 2.613 213 F HA 0.803 5.329 4.527 -0.001 0.000 0.314 213 F C -1.937 173.441 175.800 -0.703 0.000 1.075 213 F CA -1.870 55.749 58.000 -0.635 0.000 0.945 213 F CB 1.085 39.866 39.000 -0.365 0.000 1.310 213 F HN 0.274 nan 8.300 nan 0.000 0.467 214 I N 2.653 123.025 120.570 -0.330 0.000 2.436 214 I HA 0.630 4.799 4.170 -0.001 0.000 0.289 214 I C -0.586 175.520 176.117 -0.019 0.000 1.010 214 I CA -0.483 60.644 61.300 -0.288 0.000 1.098 214 I CB 2.078 39.961 38.000 -0.195 0.000 1.266 214 I HN 0.927 nan 8.210 nan 0.000 0.434 215 S N 4.352 120.047 115.700 -0.008 0.000 2.720 215 S HA 0.510 4.980 4.470 -0.001 0.000 0.287 215 S C -0.964 173.668 174.600 0.052 0.000 1.168 215 S CA -1.123 57.125 58.200 0.081 0.000 0.832 215 S CB 1.520 64.832 63.200 0.186 0.000 1.166 215 S HN 0.635 nan 8.310 nan 0.000 0.493 216 N N 0.366 119.102 118.700 0.060 0.000 2.453 216 N HA 0.139 4.878 4.740 -0.001 0.000 0.253 216 N C 1.196 176.725 175.510 0.032 0.000 1.252 216 N CA -0.429 52.654 53.050 0.055 0.000 0.917 216 N CB 0.319 38.835 38.487 0.048 0.000 1.117 216 N HN 0.698 nan 8.380 nan 0.000 0.442 217 I N -0.052 120.533 120.570 0.025 0.000 2.194 217 I HA -0.306 3.864 4.170 -0.001 0.000 0.246 217 I C 1.371 177.465 176.117 -0.038 0.000 1.093 217 I CA 1.669 62.962 61.300 -0.012 0.000 1.355 217 I CB -0.428 37.556 38.000 -0.026 0.000 1.046 217 I HN 0.626 nan 8.210 nan 0.000 0.413 218 D N 0.320 120.702 120.400 -0.031 0.000 2.336 218 D HA -0.004 4.635 4.640 -0.001 0.000 0.228 218 D C 0.790 177.074 176.300 -0.027 0.000 1.120 218 D CA -0.013 53.963 54.000 -0.040 0.000 0.839 218 D CB -0.154 40.621 40.800 -0.040 0.000 0.932 218 D HN 0.090 nan 8.370 nan 0.000 0.509 219 S N 0.350 116.045 115.700 -0.008 0.000 2.573 219 S HA 0.316 4.785 4.470 -0.001 0.000 0.277 219 S C 0.120 174.707 174.600 -0.021 0.000 1.346 219 S CA -0.130 58.065 58.200 -0.007 0.000 1.034 219 S CB 0.355 63.574 63.200 0.032 0.000 0.879 219 S HN 0.490 nan 8.310 nan 0.000 0.528 220 S N 3.230 118.898 115.700 -0.053 0.000 2.596 220 S HA 0.496 4.965 4.470 -0.001 0.000 0.270 220 S C -0.676 173.858 174.600 -0.110 0.000 1.155 220 S CA -1.065 57.095 58.200 -0.066 0.000 0.827 220 S CB 0.300 63.469 63.200 -0.052 0.000 1.130 220 S HN 0.704 nan 8.310 nan 0.000 0.467 221 I N 2.198 122.698 120.570 -0.116 0.000 2.742 221 I HA 0.159 4.328 4.170 -0.001 0.000 0.287 221 I C -2.100 173.950 176.117 -0.112 0.000 1.186 221 I CA -1.064 60.151 61.300 -0.142 0.000 1.417 221 I CB -0.320 37.607 38.000 -0.121 0.000 1.377 221 I HN 0.455 nan 8.210 nan 0.000 0.556 222 P HA 0.099 nan 4.420 nan 0.000 0.272 222 P C -0.557 176.704 177.300 -0.066 0.000 1.223 222 P CA -0.263 62.787 63.100 -0.083 0.000 0.784 222 P CB 0.561 32.211 31.700 -0.083 0.000 0.923 223 S N 1.089 116.761 115.700 -0.046 0.000 2.531 223 S HA 0.377 4.847 4.470 -0.001 0.000 0.279 223 S C 1.355 175.934 174.600 -0.034 0.000 1.305 223 S CA 0.813 58.989 58.200 -0.039 0.000 1.058 223 S CB -0.272 62.910 63.200 -0.030 0.000 0.899 223 S HN 0.896 nan 8.310 nan 0.000 0.493 224 G N 2.376 111.154 108.800 -0.036 0.000 2.153 224 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.252 224 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.252 224 G C 0.504 175.385 174.900 -0.031 0.000 0.994 224 G CA 0.369 45.450 45.100 -0.031 0.000 0.698 224 G HN 1.068 nan 8.290 nan 0.000 0.521 225 S N 0.090 115.765 115.700 -0.042 0.000 2.768 225 S HA 0.429 4.898 4.470 -0.001 0.000 0.246 225 S C 1.090 175.661 174.600 -0.048 0.000 1.006 225 S CA 0.743 58.917 58.200 -0.042 0.000 1.075 225 S CB -0.176 62.978 63.200 -0.076 0.000 0.786 225 S HN 1.364 nan 8.310 nan 0.000 0.468 226 T N -2.068 112.461 114.554 -0.042 0.000 2.770 226 T HA 0.675 5.024 4.350 -0.001 0.000 0.281 226 T C 1.275 175.957 174.700 -0.031 0.000 0.981 226 T CA -0.040 62.035 62.100 -0.042 0.000 0.955 226 T CB 0.227 69.070 68.868 -0.042 0.000 1.060 226 T HN 1.109 nan 8.240 nan 0.000 0.531 227 G N 1.825 110.606 108.800 -0.031 0.000 2.596 227 G HA2 -0.421 3.539 3.960 -0.001 0.000 0.295 227 G HA3 -0.421 3.539 3.960 -0.001 0.000 0.295 227 G C 0.871 175.768 174.900 -0.006 0.000 1.240 227 G CA 1.244 46.326 45.100 -0.031 0.000 0.985 227 G HN 1.315 nan 8.290 nan 0.000 0.555 228 R N 0.425 120.923 120.500 -0.004 0.000 2.226 228 R HA 0.046 4.385 4.340 -0.001 0.000 0.246 228 R C 2.289 178.626 176.300 0.061 0.000 1.161 228 R CA 2.177 58.298 56.100 0.035 0.000 0.997 228 R CB -0.471 29.847 30.300 0.030 0.000 0.870 228 R HN 0.495 nan 8.270 nan 0.000 0.465 229 L N 1.112 122.366 121.223 0.052 0.000 2.591 229 L HA 0.182 4.522 4.340 -0.001 0.000 0.228 229 L C 0.641 177.560 176.870 0.081 0.000 1.133 229 L CA 0.026 54.928 54.840 0.104 0.000 0.880 229 L CB -0.267 41.840 42.059 0.080 0.000 1.033 229 L HN 0.247 nan 8.230 nan 0.000 0.450 230 L N 0.448 121.685 121.223 0.024 0.000 4.111 230 L HA -0.316 4.024 4.340 -0.001 0.000 0.428 230 L C 1.230 178.014 176.870 -0.143 0.000 1.149 230 L CA 0.482 55.301 54.840 -0.035 0.000 0.981 230 L CB -2.414 39.645 42.059 -0.001 0.000 1.914 230 L HN 0.572 nan 8.230 nan 0.000 1.016 231 G N -1.042 107.670 108.800 -0.147 0.000 2.168 231 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.257 231 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.257 231 G C 0.660 175.325 174.900 -0.392 0.000 0.997 231 G CA 0.640 45.605 45.100 -0.224 0.000 0.708 231 G HN 0.457 nan 8.290 nan 0.000 0.520 232 L N -2.396 118.541 121.223 -0.476 0.000 2.547 232 L HA 0.464 4.803 4.340 -0.001 0.000 0.218 232 L C 0.696 176.981 176.870 -0.976 0.000 1.048 232 L CA 0.185 54.489 54.840 -0.894 0.000 0.859 232 L CB 0.211 41.519 42.059 -1.250 0.000 1.128 232 L HN 0.143 nan 8.230 nan 0.000 0.483 233 F N -0.133 119.741 119.950 -0.126 0.000 2.522 233 F HA 0.399 4.926 4.527 -0.001 0.000 0.324 233 F C -1.583 174.174 175.800 -0.071 0.000 1.077 233 F CA -2.140 55.808 58.000 -0.086 0.000 0.944 233 F CB 0.479 39.441 39.000 -0.063 0.000 1.175 233 F HN -0.292 nan 8.300 nan 0.000 0.468 234 P HA -0.011 nan 4.420 nan 0.000 0.221 234 P C -0.594 176.737 177.300 0.052 0.000 1.155 234 P CA 1.123 64.252 63.100 0.048 0.000 0.812 234 P CB 0.298 32.016 31.700 0.030 0.000 0.801 235 D N -1.751 118.693 120.400 0.072 0.000 2.636 235 D HA 0.462 5.101 4.640 -0.001 0.000 0.275 235 D C -0.436 175.873 176.300 0.015 0.000 1.130 235 D CA -1.093 52.928 54.000 0.034 0.000 1.031 235 D CB 0.164 40.972 40.800 0.014 0.000 1.451 235 D HN -0.117 nan 8.370 nan 0.000 0.505 236 A N -0.028 122.781 122.820 -0.017 0.000 2.640 236 A HA 0.224 4.543 4.320 -0.001 0.000 0.282 236 A C 0.035 177.570 177.584 -0.083 0.000 1.357 236 A CA -0.496 51.506 52.037 -0.058 0.000 0.946 236 A CB -1.428 17.549 19.000 -0.038 0.000 1.065 236 A HN 0.473 nan 8.150 nan 0.000 0.541 237 N N 0.000 118.655 118.700 -0.075 0.000 1.763 237 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 237 N CA 0.000 53.007 53.050 -0.072 0.000 0.885 237 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667