REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1qdc_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.046 52.037 0.014 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 D N 1.290 121.696 120.400 0.010 0.000 2.283 2 D HA 0.550 5.190 4.640 -0.001 0.000 0.248 2 D C -0.577 175.746 176.300 0.038 0.000 1.072 2 D CA 0.504 54.510 54.000 0.009 0.000 0.929 2 D CB 1.139 41.918 40.800 -0.035 0.000 1.182 2 D HN 0.368 nan 8.370 nan 0.000 0.433 3 T N 1.891 116.477 114.554 0.052 0.000 2.758 3 T HA 0.464 4.813 4.350 -0.001 0.000 0.285 3 T C 0.000 174.748 174.700 0.079 0.000 0.981 3 T CA -0.589 61.560 62.100 0.081 0.000 0.965 3 T CB 0.625 69.550 68.868 0.094 0.000 0.927 3 T HN 0.119 nan 8.240 nan 0.000 0.448 4 I N 3.542 124.173 120.570 0.101 0.000 2.498 4 I HA 0.485 4.655 4.170 -0.001 0.000 0.290 4 I C -0.572 175.636 176.117 0.152 0.000 1.032 4 I CA -0.927 60.423 61.300 0.084 0.000 1.073 4 I CB 2.099 40.053 38.000 -0.077 0.000 1.251 4 I HN 0.314 nan 8.210 nan 0.000 0.426 5 V N 5.051 125.043 119.914 0.129 0.000 2.483 5 V HA 0.846 4.966 4.120 -0.001 0.000 0.297 5 V C -0.061 176.119 176.094 0.142 0.000 1.027 5 V CA -0.378 62.008 62.300 0.145 0.000 0.855 5 V CB 1.737 33.634 31.823 0.123 0.000 0.995 5 V HN 0.920 nan 8.190 nan 0.000 0.424 6 A N 4.353 127.283 122.820 0.183 0.000 2.572 6 A HA 0.900 5.220 4.320 -0.001 0.000 0.295 6 A C -1.428 176.286 177.584 0.217 0.000 1.072 6 A CA -0.578 51.569 52.037 0.183 0.000 0.691 6 A CB 2.238 21.323 19.000 0.141 0.000 1.291 6 A HN 0.586 nan 8.150 nan 0.000 0.404 7 V N 2.408 122.477 119.914 0.258 0.000 2.334 7 V HA 0.386 4.505 4.120 -0.001 0.000 0.281 7 V C -0.176 176.016 176.094 0.164 0.000 1.016 7 V CA -0.337 62.100 62.300 0.228 0.000 0.832 7 V CB 1.031 33.033 31.823 0.298 0.000 0.999 7 V HN 0.985 nan 8.190 nan 0.000 0.439 8 E N 5.309 125.568 120.200 0.098 0.000 2.214 8 E HA 0.670 5.019 4.350 -0.001 0.000 0.274 8 E C -1.302 175.254 176.600 -0.073 0.000 0.977 8 E CA -0.968 55.454 56.400 0.037 0.000 0.827 8 E CB 1.860 31.599 29.700 0.065 0.000 1.130 8 E HN 0.343 nan 8.360 nan 0.000 0.394 9 L N 2.885 124.021 121.223 -0.145 0.000 2.371 9 L HA 0.234 4.574 4.340 -0.001 0.000 0.262 9 L C -0.716 176.124 176.870 -0.051 0.000 1.054 9 L CA -0.310 54.324 54.840 -0.344 0.000 0.924 9 L CB 0.695 42.393 42.059 -0.601 0.000 1.295 9 L HN 0.609 nan 8.230 nan 0.000 0.441 10 D N 0.623 120.973 120.400 -0.084 0.000 2.316 10 D HA 0.125 4.765 4.640 -0.001 0.000 0.245 10 D C 1.218 177.571 176.300 0.087 0.000 1.171 10 D CA 0.106 54.050 54.000 -0.093 0.000 0.856 10 D CB 1.431 41.960 40.800 -0.452 0.000 1.090 10 D HN 0.564 nan 8.370 nan 0.000 0.476 11 T N 1.119 115.794 114.554 0.202 0.000 3.065 11 T HA 0.018 4.368 4.350 -0.001 0.000 0.252 11 T C 0.538 175.351 174.700 0.188 0.000 1.099 11 T CA 0.130 62.342 62.100 0.186 0.000 1.063 11 T CB -0.069 68.906 68.868 0.179 0.000 0.948 11 T HN 0.334 nan 8.240 nan 0.000 0.506 12 Y N 3.447 123.788 120.300 0.068 0.000 2.326 12 Y HA 0.451 5.001 4.550 -0.001 0.000 0.331 12 Y C -2.822 173.127 175.900 0.081 0.000 0.962 12 Y CA -3.121 55.008 58.100 0.049 0.000 1.167 12 Y CB 2.030 40.522 38.460 0.053 0.000 1.148 12 Y HN -0.055 nan 8.280 nan 0.000 0.463 13 P HA 0.114 nan 4.420 nan 0.000 0.275 13 P C -1.275 175.835 177.300 -0.318 0.000 1.276 13 P CA 0.080 63.016 63.100 -0.274 0.000 0.782 13 P CB 0.392 31.896 31.700 -0.327 0.000 0.851 14 N N 1.794 120.461 118.700 -0.055 0.000 3.091 14 N HA 0.073 4.813 4.740 -0.001 0.000 0.255 14 N C 1.494 176.981 175.510 -0.039 0.000 1.204 14 N CA -0.260 52.805 53.050 0.025 0.000 0.990 14 N CB 0.333 38.900 38.487 0.132 0.000 1.260 14 N HN 0.341 nan 8.380 nan 0.000 0.502 15 T N -2.274 112.225 114.554 -0.092 0.000 2.849 15 T HA -0.202 4.147 4.350 -0.001 0.000 0.270 15 T C 0.935 175.597 174.700 -0.064 0.000 1.066 15 T CA 1.288 63.327 62.100 -0.102 0.000 1.130 15 T CB -0.240 68.555 68.868 -0.122 0.000 0.864 15 T HN 0.294 nan 8.240 nan 0.000 0.481 16 D N 2.265 122.646 120.400 -0.033 0.000 2.221 16 D HA -0.047 4.592 4.640 -0.001 0.000 0.204 16 D C 1.691 177.975 176.300 -0.027 0.000 0.982 16 D CA 1.192 55.179 54.000 -0.022 0.000 0.857 16 D CB -0.522 40.277 40.800 -0.002 0.000 0.934 16 D HN 0.776 nan 8.370 nan 0.000 0.475 17 I N -4.541 116.012 120.570 -0.027 0.000 3.914 17 I HA 0.524 4.694 4.170 -0.001 0.000 0.333 17 I C 1.230 177.313 176.117 -0.056 0.000 1.449 17 I CA -0.131 61.148 61.300 -0.035 0.000 1.135 17 I CB 0.400 38.389 38.000 -0.020 0.000 1.073 17 I HN 0.063 nan 8.210 nan 0.000 0.401 18 G N 0.650 109.406 108.800 -0.073 0.000 2.218 18 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.216 18 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.216 18 G C -0.246 174.567 174.900 -0.144 0.000 0.994 18 G CA -0.058 44.984 45.100 -0.096 0.000 0.637 18 G HN 0.450 nan 8.290 nan 0.000 0.505 19 D N 2.863 123.174 120.400 -0.149 0.000 2.443 19 D HA 0.426 5.066 4.640 -0.001 0.000 0.239 19 D C -1.313 174.751 176.300 -0.393 0.000 1.136 19 D CA -0.630 53.208 54.000 -0.271 0.000 0.879 19 D CB 1.213 41.926 40.800 -0.144 0.000 1.195 19 D HN 0.260 nan 8.370 nan 0.000 0.443 20 P HA 0.069 nan 4.420 nan 0.000 0.274 20 P C -0.379 176.459 177.300 -0.771 0.000 1.256 20 P CA -0.460 62.209 63.100 -0.718 0.000 0.795 20 P CB 0.491 31.608 31.700 -0.972 0.000 1.038 21 S N -0.316 114.952 115.700 -0.721 0.000 3.122 21 S HA 0.289 4.759 4.470 -0.001 0.000 0.249 21 S C -0.202 174.218 174.600 -0.300 0.000 1.334 21 S CA -0.336 57.608 58.200 -0.428 0.000 1.251 21 S CB -1.579 61.494 63.200 -0.211 0.000 1.034 21 S HN 0.491 nan 8.310 nan 0.000 0.478 22 Y N -4.507 115.773 120.300 -0.033 0.000 2.702 22 Y HA 0.659 5.209 4.550 -0.001 0.000 0.336 22 Y C -3.642 172.366 175.900 0.180 0.000 1.203 22 Y CA -3.291 54.823 58.100 0.023 0.000 1.072 22 Y CB -0.294 38.182 38.460 0.027 0.000 1.327 22 Y HN -0.141 nan 8.280 nan 0.000 0.456 23 P HA 0.184 nan 4.420 nan 0.000 0.267 23 P C -0.786 176.881 177.300 0.611 0.000 1.200 23 P CA 0.865 64.164 63.100 0.331 0.000 0.772 23 P CB 0.254 31.967 31.700 0.022 0.000 0.855 24 H N 0.698 120.074 119.070 0.510 0.000 2.967 24 H HA 0.526 5.082 4.556 -0.001 0.000 0.318 24 H C -1.024 174.520 175.328 0.359 0.000 1.375 24 H CA -1.080 55.261 56.048 0.489 0.000 1.132 24 H CB 0.484 30.460 29.762 0.357 0.000 1.848 24 H HN 0.308 nan 8.280 nan 0.000 0.524 25 I N -0.628 120.080 120.570 0.229 0.000 2.530 25 I HA 0.889 5.059 4.170 -0.001 0.000 0.297 25 I C -0.202 176.000 176.117 0.141 0.000 1.011 25 I CA -0.779 60.528 61.300 0.011 0.000 1.107 25 I CB 2.149 40.058 38.000 -0.153 0.000 1.285 25 I HN 0.796 nan 8.210 nan 0.000 0.436 26 G N 5.239 114.104 108.800 0.109 0.000 2.695 26 G HA2 0.691 4.651 3.960 -0.001 0.000 0.290 26 G HA3 0.691 4.651 3.960 -0.001 0.000 0.290 26 G C -1.479 173.479 174.900 0.097 0.000 1.410 26 G CA -0.872 44.306 45.100 0.131 0.000 0.844 26 G HN 0.637 nan 8.290 nan 0.000 0.478 27 I N 1.485 122.093 120.570 0.062 0.000 2.355 27 I HA 0.266 4.435 4.170 -0.001 0.000 0.288 27 I C -1.098 175.024 176.117 0.008 0.000 0.999 27 I CA -0.726 60.611 61.300 0.063 0.000 1.163 27 I CB 1.761 39.807 38.000 0.076 0.000 1.316 27 I HN 0.206 nan 8.210 nan 0.000 0.454 28 D N 7.905 128.355 120.400 0.083 0.000 2.256 28 D HA 0.435 5.075 4.640 -0.001 0.000 0.240 28 D C -0.322 176.046 176.300 0.113 0.000 1.062 28 D CA -0.189 53.857 54.000 0.077 0.000 0.832 28 D CB 2.378 43.299 40.800 0.202 0.000 1.135 28 D HN 0.161 nan 8.370 nan 0.000 0.484 29 I N 2.233 122.829 120.570 0.044 0.000 2.437 29 I HA 0.132 4.302 4.170 -0.001 0.000 0.279 29 I C 0.638 176.795 176.117 0.066 0.000 1.028 29 I CA -0.559 60.790 61.300 0.082 0.000 1.142 29 I CB 0.792 38.834 38.000 0.070 0.000 1.266 29 I HN 0.453 nan 8.210 nan 0.000 0.461 30 K N 1.668 122.160 120.400 0.154 0.000 3.274 30 K HA -0.199 4.121 4.320 -0.001 0.000 0.300 30 K C 0.183 176.781 176.600 -0.003 0.000 1.230 30 K CA 1.159 57.542 56.287 0.159 0.000 0.884 30 K CB -0.854 31.703 32.500 0.094 0.000 1.242 30 K HN 0.671 nan 8.250 nan 0.000 0.467 31 S N -1.062 114.464 115.700 -0.290 0.000 2.543 31 S HA 0.308 4.777 4.470 -0.001 0.000 0.274 31 S C 0.211 174.116 174.600 -1.157 0.000 1.149 31 S CA -0.378 57.383 58.200 -0.732 0.000 0.866 31 S CB 2.128 65.128 63.200 -0.333 0.000 1.111 31 S HN 0.121 nan 8.310 nan 0.000 0.457 32 V N 3.853 122.921 119.914 -1.411 0.000 2.913 32 V HA 0.163 4.283 4.120 -0.001 0.000 0.260 32 V C 1.050 176.962 176.094 -0.302 0.000 1.098 32 V CA 1.362 63.189 62.300 -0.788 0.000 1.121 32 V CB -0.582 31.010 31.823 -0.385 0.000 0.714 32 V HN 0.741 nan 8.190 nan 0.000 0.487 33 R N 1.653 121.983 120.500 -0.283 0.000 2.612 33 R HA 0.228 4.567 4.340 -0.001 0.000 0.273 33 R C 0.514 176.730 176.300 -0.140 0.000 1.376 33 R CA -0.044 55.961 56.100 -0.160 0.000 1.171 33 R CB 0.018 30.234 30.300 -0.141 0.000 1.151 33 R HN 0.352 nan 8.270 nan 0.000 0.560 34 S N 2.684 118.328 115.700 -0.092 0.000 2.715 34 S HA -0.091 4.379 4.470 -0.001 0.000 0.318 34 S C 1.266 175.779 174.600 -0.146 0.000 1.242 34 S CA 0.155 58.307 58.200 -0.081 0.000 1.044 34 S CB 0.437 63.638 63.200 0.002 0.000 0.760 34 S HN 0.446 nan 8.310 nan 0.000 0.501 35 K N 1.618 121.866 120.400 -0.255 0.000 2.217 35 K HA 0.072 4.392 4.320 -0.001 0.000 0.202 35 K C 0.590 176.958 176.600 -0.387 0.000 1.051 35 K CA 1.038 57.059 56.287 -0.444 0.000 0.952 35 K CB -0.055 31.873 32.500 -0.953 0.000 0.736 35 K HN 0.559 nan 8.250 nan 0.000 0.453 36 K N 0.057 120.307 120.400 -0.250 0.000 2.557 36 K HA 0.171 4.490 4.320 -0.001 0.000 0.261 36 K C -1.372 175.242 176.600 0.024 0.000 0.932 36 K CA -0.325 55.929 56.287 -0.056 0.000 0.829 36 K CB 1.633 34.166 32.500 0.054 0.000 1.358 36 K HN 0.014 nan 8.250 nan 0.000 0.430 37 T N -0.247 114.351 114.554 0.073 0.000 2.887 37 T HA 0.937 5.286 4.350 -0.001 0.000 0.292 37 T C -1.052 173.751 174.700 0.172 0.000 1.087 37 T CA -0.813 61.373 62.100 0.143 0.000 1.009 37 T CB 1.806 70.747 68.868 0.123 0.000 1.203 37 T HN 0.697 nan 8.240 nan 0.000 0.518 38 A N 0.921 123.884 122.820 0.239 0.000 2.520 38 A HA 0.738 5.058 4.320 -0.001 0.000 0.298 38 A C -0.570 177.208 177.584 0.324 0.000 1.051 38 A CA -1.034 51.137 52.037 0.224 0.000 0.690 38 A CB 1.535 20.630 19.000 0.159 0.000 1.281 38 A HN 1.043 nan 8.150 nan 0.000 0.402 39 K N 0.816 121.351 120.400 0.225 0.000 2.401 39 K HA 0.234 4.554 4.320 -0.001 0.000 0.278 39 K C -1.117 175.650 176.600 0.277 0.000 1.018 39 K CA 0.205 56.572 56.287 0.133 0.000 0.981 39 K CB 0.422 32.747 32.500 -0.293 0.000 0.933 39 K HN 0.648 nan 8.250 nan 0.000 0.477 40 W N 5.875 127.253 121.300 0.129 0.000 2.499 40 W HA 0.316 4.976 4.660 -0.001 0.000 0.320 40 W C -1.138 175.462 176.519 0.134 0.000 1.010 40 W CA -1.135 56.290 57.345 0.134 0.000 1.267 40 W CB 0.733 30.282 29.460 0.149 0.000 1.316 40 W HN 0.503 nan 8.180 nan 0.000 0.431 41 N N 7.017 125.752 118.700 0.058 0.000 2.971 41 N HA 0.000 4.740 4.740 -0.001 0.000 0.294 41 N C 0.375 175.680 175.510 -0.343 0.000 1.210 41 N CA 0.107 53.081 53.050 -0.126 0.000 1.157 41 N CB 0.208 38.697 38.487 0.004 0.000 1.450 41 N HN 0.453 nan 8.380 nan 0.000 0.527 42 M N 1.283 120.361 119.600 -0.870 0.000 2.248 42 M HA -0.016 4.464 4.480 -0.001 0.000 0.345 42 M C -0.365 175.666 176.300 -0.449 0.000 1.243 42 M CA 0.607 55.356 55.300 -0.918 0.000 1.090 42 M CB 0.281 32.069 32.600 -1.353 0.000 1.683 42 M HN 0.273 nan 8.290 nan 0.000 0.450 43 Q N 3.843 123.347 119.800 -0.494 0.000 2.368 43 Q HA 0.252 4.592 4.340 -0.001 0.000 0.263 43 Q C -0.599 175.247 176.000 -0.258 0.000 1.009 43 Q CA -0.608 54.898 55.803 -0.496 0.000 0.818 43 Q CB 0.984 29.220 28.738 -0.837 0.000 1.239 43 Q HN 0.582 nan 8.270 nan 0.000 0.464 44 N N 1.250 119.864 118.700 -0.143 0.000 2.411 44 N HA -0.009 4.731 4.740 -0.001 0.000 0.265 44 N C 0.834 176.328 175.510 -0.027 0.000 1.266 44 N CA 1.768 54.792 53.050 -0.044 0.000 0.889 44 N CB 0.637 39.100 38.487 -0.040 0.000 1.069 44 N HN 0.922 nan 8.380 nan 0.000 0.476 45 G N 2.316 111.137 108.800 0.036 0.000 2.176 45 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.253 45 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.253 45 G C -0.107 174.820 174.900 0.045 0.000 0.979 45 G CA 0.160 45.285 45.100 0.042 0.000 0.641 45 G HN 0.580 nan 8.290 nan 0.000 0.530 46 K N 0.264 120.686 120.400 0.038 0.000 2.118 46 K HA 0.675 4.994 4.320 -0.001 0.000 0.254 46 K C 0.170 176.893 176.600 0.205 0.000 0.961 46 K CA -0.827 55.498 56.287 0.064 0.000 0.876 46 K CB 2.339 34.791 32.500 -0.080 0.000 1.077 46 K HN 0.084 nan 8.250 nan 0.000 0.440 47 V N 1.640 121.643 119.914 0.147 0.000 2.461 47 V HA 0.367 4.486 4.120 -0.001 0.000 0.275 47 V C 0.755 176.821 176.094 -0.048 0.000 1.047 47 V CA -0.213 62.106 62.300 0.030 0.000 0.955 47 V CB 1.009 32.838 31.823 0.011 0.000 0.988 47 V HN 0.891 nan 8.190 nan 0.000 0.471 48 G N 3.244 111.686 108.800 -0.596 0.000 2.685 48 G HA2 0.699 4.659 3.960 -0.001 0.000 0.298 48 G HA3 0.699 4.659 3.960 -0.001 0.000 0.298 48 G C -0.821 173.456 174.900 -1.038 0.000 1.277 48 G CA -0.491 43.985 45.100 -1.040 0.000 0.986 48 G HN 0.551 nan 8.290 nan 0.000 0.487 49 T N -0.071 114.124 114.554 -0.598 0.000 2.848 49 T HA 0.670 5.020 4.350 -0.001 0.000 0.285 49 T C -0.315 174.269 174.700 -0.193 0.000 0.995 49 T CA -0.116 61.798 62.100 -0.311 0.000 0.970 49 T CB 1.638 70.407 68.868 -0.165 0.000 0.976 49 T HN 0.945 nan 8.240 nan 0.000 0.441 50 A N 2.638 125.263 122.820 -0.326 0.000 2.331 50 A HA 0.709 5.029 4.320 -0.001 0.000 0.320 50 A C -0.958 176.448 177.584 -0.297 0.000 1.138 50 A CA -0.599 51.183 52.037 -0.424 0.000 0.790 50 A CB 0.845 19.302 19.000 -0.905 0.000 1.206 50 A HN 0.878 nan 8.150 nan 0.000 0.470 51 H N 2.517 121.461 119.070 -0.211 0.000 2.658 51 H HA 0.569 5.124 4.556 -0.001 0.000 0.337 51 H C -1.763 173.520 175.328 -0.074 0.000 1.009 51 H CA -0.320 55.656 56.048 -0.119 0.000 1.231 51 H CB 1.140 30.848 29.762 -0.090 0.000 1.508 51 H HN 0.555 nan 8.280 nan 0.000 0.517 52 I N 7.162 127.667 120.570 -0.109 0.000 2.406 52 I HA 0.294 4.464 4.170 -0.001 0.000 0.290 52 I C 0.062 176.189 176.117 0.017 0.000 0.999 52 I CA -0.501 60.813 61.300 0.023 0.000 1.124 52 I CB 1.508 39.533 38.000 0.042 0.000 1.289 52 I HN 0.403 nan 8.210 nan 0.000 0.441 53 I N 3.402 123.989 120.570 0.030 0.000 2.828 53 I HA 0.713 4.882 4.170 -0.001 0.000 0.302 53 I C -1.607 174.397 176.117 -0.187 0.000 1.101 53 I CA -1.060 60.178 61.300 -0.103 0.000 1.031 53 I CB 2.427 40.417 38.000 -0.016 0.000 1.231 53 I HN 0.583 nan 8.210 nan 0.000 0.427 54 Y N 3.755 123.707 120.300 -0.580 0.000 2.565 54 Y HA 0.540 5.089 4.550 -0.001 0.000 0.330 54 Y C -1.954 173.711 175.900 -0.393 0.000 1.150 54 Y CA -0.691 57.091 58.100 -0.531 0.000 1.055 54 Y CB 1.939 39.886 38.460 -0.855 0.000 1.337 54 Y HN 0.962 nan 8.280 nan 0.000 0.457 55 N N 0.259 118.377 118.700 -0.970 0.000 2.331 55 N HA 0.310 5.049 4.740 -0.001 0.000 0.280 55 N C -0.563 174.481 175.510 -0.778 0.000 1.155 55 N CA -0.235 52.439 53.050 -0.626 0.000 0.822 55 N CB 1.792 40.080 38.487 -0.332 0.000 1.619 55 N HN 0.455 nan 8.380 nan 0.000 0.476 56 S N -0.059 115.419 115.700 -0.370 0.000 2.507 56 S HA -0.075 4.395 4.470 -0.001 0.000 0.235 56 S C 1.253 175.748 174.600 -0.175 0.000 0.988 56 S CA 0.768 58.846 58.200 -0.202 0.000 0.944 56 S CB -0.453 62.738 63.200 -0.016 0.000 0.762 56 S HN 0.379 nan 8.310 nan 0.000 0.526 57 V N 2.498 122.297 119.914 -0.191 0.000 2.302 57 V HA -0.071 4.048 4.120 -0.001 0.000 0.243 57 V C 2.190 178.193 176.094 -0.152 0.000 1.036 57 V CA 1.862 64.078 62.300 -0.140 0.000 1.020 57 V CB -0.587 31.161 31.823 -0.124 0.000 0.657 57 V HN 0.427 nan 8.190 nan 0.000 0.453 58 D N -0.386 119.893 120.400 -0.202 0.000 2.289 58 D HA -0.004 4.636 4.640 -0.001 0.000 0.207 58 D C 0.860 177.043 176.300 -0.195 0.000 0.966 58 D CA 0.213 54.105 54.000 -0.180 0.000 0.868 58 D CB -0.172 40.521 40.800 -0.178 0.000 0.943 58 D HN 0.401 nan 8.370 nan 0.000 0.514 59 K N 0.453 120.666 120.400 -0.312 0.000 3.278 59 K HA -0.234 4.085 4.320 -0.001 0.000 0.270 59 K C 0.140 176.701 176.600 -0.065 0.000 0.955 59 K CA 0.311 56.459 56.287 -0.232 0.000 0.723 59 K CB -1.139 31.332 32.500 -0.048 0.000 1.382 59 K HN 0.151 nan 8.250 nan 0.000 0.461 60 R N 1.450 121.858 120.500 -0.154 0.000 2.502 60 R HA 0.342 4.682 4.340 -0.001 0.000 0.300 60 R C -1.398 175.000 176.300 0.163 0.000 0.984 60 R CA -0.935 55.177 56.100 0.020 0.000 0.882 60 R CB 0.978 31.248 30.300 -0.050 0.000 1.180 60 R HN 0.130 nan 8.270 nan 0.000 0.444 61 L N 3.353 124.757 121.223 0.303 0.000 2.257 61 L HA 0.449 4.789 4.340 -0.001 0.000 0.290 61 L C -1.230 175.760 176.870 0.200 0.000 1.044 61 L CA 0.420 55.451 54.840 0.318 0.000 0.810 61 L CB 1.557 43.810 42.059 0.324 0.000 1.193 61 L HN 0.568 nan 8.230 nan 0.000 0.425 62 S N 3.577 119.361 115.700 0.140 0.000 2.542 62 S HA 0.963 5.432 4.470 -0.001 0.000 0.293 62 S C -0.848 173.817 174.600 0.107 0.000 1.089 62 S CA -0.450 57.815 58.200 0.107 0.000 0.961 62 S CB 1.865 65.100 63.200 0.057 0.000 1.062 62 S HN 0.908 nan 8.310 nan 0.000 0.483 63 A N 1.667 124.541 122.820 0.090 0.000 2.422 63 A HA 0.796 5.116 4.320 -0.001 0.000 0.302 63 A C -1.385 176.215 177.584 0.027 0.000 1.041 63 A CA -0.616 51.462 52.037 0.069 0.000 0.708 63 A CB 1.252 20.294 19.000 0.070 0.000 1.257 63 A HN 0.603 nan 8.150 nan 0.000 0.414 64 V N 2.388 122.310 119.914 0.012 0.000 2.487 64 V HA 0.563 4.682 4.120 -0.001 0.000 0.298 64 V C -0.560 175.494 176.094 -0.066 0.000 1.028 64 V CA -0.499 61.788 62.300 -0.022 0.000 0.860 64 V CB 1.618 33.422 31.823 -0.032 0.000 0.991 64 V HN 0.715 nan 8.190 nan 0.000 0.427 65 V N 4.272 124.125 119.914 -0.102 0.000 2.540 65 V HA 0.889 5.008 4.120 -0.001 0.000 0.302 65 V C -0.077 175.971 176.094 -0.076 0.000 1.035 65 V CA -0.214 61.988 62.300 -0.163 0.000 0.873 65 V CB 1.931 33.514 31.823 -0.400 0.000 0.992 65 V HN 1.064 nan 8.190 nan 0.000 0.428 66 S N 3.655 119.282 115.700 -0.121 0.000 2.615 66 S HA 0.798 5.268 4.470 -0.001 0.000 0.269 66 S C -1.773 172.661 174.600 -0.277 0.000 1.161 66 S CA -0.818 57.337 58.200 -0.075 0.000 0.817 66 S CB 1.643 64.843 63.200 -0.001 0.000 1.131 66 S HN 0.386 nan 8.310 nan 0.000 0.467 67 Y N 0.211 120.568 120.300 0.095 0.000 2.485 67 Y HA 0.627 5.177 4.550 -0.001 0.000 0.345 67 Y C -2.550 173.365 175.900 0.025 0.000 0.998 67 Y CA -2.164 55.963 58.100 0.046 0.000 1.059 67 Y CB 1.316 39.820 38.460 0.073 0.000 1.234 67 Y HN 0.478 nan 8.280 nan 0.000 0.461 68 P HA 0.027 nan 4.420 nan 0.000 0.264 68 P C -0.481 176.873 177.300 0.090 0.000 1.183 68 P CA 0.801 63.954 63.100 0.088 0.000 0.763 68 P CB 0.192 31.931 31.700 0.065 0.000 0.807 69 N N -1.024 117.714 118.700 0.063 0.000 2.828 69 N HA -0.209 4.531 4.740 -0.001 0.000 0.248 69 N C -0.077 175.470 175.510 0.062 0.000 1.044 69 N CA 0.569 53.650 53.050 0.051 0.000 0.851 69 N CB -1.072 37.438 38.487 0.038 0.000 1.136 69 N HN 0.545 nan 8.380 nan 0.000 0.572 70 A N -0.196 122.681 122.820 0.095 0.000 2.387 70 A HA 0.631 4.951 4.320 -0.001 0.000 0.298 70 A C -0.577 177.071 177.584 0.106 0.000 1.165 70 A CA -0.524 51.578 52.037 0.108 0.000 0.814 70 A CB 1.032 20.133 19.000 0.169 0.000 1.357 70 A HN 0.061 nan 8.150 nan 0.000 0.443 71 D N 0.963 121.426 120.400 0.105 0.000 2.362 71 D HA 0.433 5.072 4.640 -0.001 0.000 0.242 71 D C 0.563 176.940 176.300 0.130 0.000 1.132 71 D CA 0.627 54.683 54.000 0.093 0.000 0.907 71 D CB 1.107 41.954 40.800 0.079 0.000 1.195 71 D HN 0.580 nan 8.370 nan 0.000 0.429 72 S N -0.287 115.470 115.700 0.095 0.000 2.651 72 S HA 0.804 5.273 4.470 -0.001 0.000 0.291 72 S C -0.495 174.167 174.600 0.104 0.000 1.141 72 S CA -0.953 57.305 58.200 0.096 0.000 1.027 72 S CB 1.828 65.051 63.200 0.038 0.000 1.043 72 S HN 0.451 nan 8.310 nan 0.000 0.530 73 A N 1.420 124.306 122.820 0.110 0.000 2.330 73 A HA 0.769 5.089 4.320 -0.001 0.000 0.327 73 A C -0.136 177.474 177.584 0.044 0.000 1.155 73 A CA -0.699 51.402 52.037 0.106 0.000 0.803 73 A CB 0.970 20.075 19.000 0.175 0.000 1.208 73 A HN 0.831 nan 8.150 nan 0.000 0.477 74 T N 0.925 115.510 114.554 0.051 0.000 2.893 74 T HA 0.605 4.954 4.350 -0.001 0.000 0.293 74 T C -1.223 173.513 174.700 0.061 0.000 1.027 74 T CA -0.465 61.658 62.100 0.039 0.000 0.988 74 T CB 1.575 70.461 68.868 0.031 0.000 1.043 74 T HN 1.059 nan 8.240 nan 0.000 0.461 75 V N 2.049 122.002 119.914 0.066 0.000 2.808 75 V HA 0.798 4.918 4.120 -0.001 0.000 0.308 75 V C -1.305 174.856 176.094 0.111 0.000 1.099 75 V CA -0.246 62.111 62.300 0.095 0.000 0.920 75 V CB 2.286 34.171 31.823 0.103 0.000 1.014 75 V HN 0.971 nan 8.190 nan 0.000 0.425 76 S N 5.162 120.943 115.700 0.135 0.000 2.549 76 S HA 0.808 5.277 4.470 -0.001 0.000 0.280 76 S C -1.905 172.841 174.600 0.243 0.000 1.109 76 S CA -0.461 57.830 58.200 0.152 0.000 0.905 76 S CB 1.880 65.133 63.200 0.089 0.000 1.081 76 S HN 0.782 nan 8.310 nan 0.000 0.477 77 Y N 1.226 121.572 120.300 0.078 0.000 2.441 77 Y HA 0.288 4.837 4.550 -0.001 0.000 0.334 77 Y C -1.467 174.485 175.900 0.086 0.000 1.061 77 Y CA -0.889 57.257 58.100 0.076 0.000 1.032 77 Y CB 1.256 39.767 38.460 0.084 0.000 1.266 77 Y HN 0.576 nan 8.280 nan 0.000 0.441 78 D N 4.626 124.789 120.400 -0.394 0.000 2.343 78 D HA 0.374 5.014 4.640 -0.001 0.000 0.255 78 D C -1.002 175.207 176.300 -0.152 0.000 1.187 78 D CA 0.542 54.412 54.000 -0.217 0.000 0.875 78 D CB 1.820 42.476 40.800 -0.241 0.000 1.136 78 D HN 0.324 nan 8.370 nan 0.000 0.469 79 V N 2.613 122.572 119.914 0.074 0.000 2.852 79 V HA 0.126 4.246 4.120 -0.001 0.000 0.300 79 V C -1.652 174.550 176.094 0.179 0.000 1.205 79 V CA -0.850 61.534 62.300 0.140 0.000 0.940 79 V CB 2.524 34.491 31.823 0.240 0.000 1.047 79 V HN 0.329 nan 8.190 nan 0.000 0.429 80 D N 5.371 125.828 120.400 0.096 0.000 2.411 80 D HA 0.319 4.959 4.640 -0.001 0.000 0.225 80 D C 1.210 177.513 176.300 0.005 0.000 1.156 80 D CA -0.122 53.920 54.000 0.070 0.000 0.874 80 D CB 1.333 42.124 40.800 -0.015 0.000 1.034 80 D HN 0.609 nan 8.370 nan 0.000 0.502 81 L N 2.462 123.693 121.223 0.014 0.000 2.353 81 L HA -0.152 4.188 4.340 -0.001 0.000 0.220 81 L C 1.279 178.005 176.870 -0.241 0.000 1.133 81 L CA 0.633 55.428 54.840 -0.075 0.000 0.798 81 L CB -0.089 41.895 42.059 -0.126 0.000 0.922 81 L HN 0.295 nan 8.230 nan 0.000 0.445 82 D N 0.098 120.188 120.400 -0.517 0.000 2.178 82 D HA -0.152 4.488 4.640 -0.001 0.000 0.201 82 D C 1.741 177.645 176.300 -0.660 0.000 0.980 82 D CA 1.024 54.290 54.000 -1.223 0.000 0.842 82 D CB -0.235 39.956 40.800 -1.015 0.000 0.948 82 D HN 0.335 nan 8.370 nan 0.000 0.472 83 N N -0.204 118.320 118.700 -0.294 0.000 2.422 83 N HA -0.008 4.732 4.740 -0.001 0.000 0.181 83 N C 1.581 177.082 175.510 -0.015 0.000 1.080 83 N CA 0.177 53.155 53.050 -0.119 0.000 0.893 83 N CB 0.815 39.258 38.487 -0.073 0.000 0.973 83 N HN 0.145 nan 8.380 nan 0.000 0.456 84 V N 0.313 120.231 119.914 0.005 0.000 2.690 84 V HA 0.205 4.324 4.120 -0.001 0.000 0.240 84 V C 1.019 177.194 176.094 0.135 0.000 1.078 84 V CA 0.530 62.874 62.300 0.072 0.000 1.102 84 V CB 0.216 32.083 31.823 0.073 0.000 0.800 84 V HN 0.002 nan 8.190 nan 0.000 0.479 85 L N 1.771 123.112 121.223 0.196 0.000 2.352 85 L HA 0.458 4.798 4.340 -0.001 0.000 0.269 85 L C -2.267 174.880 176.870 0.463 0.000 1.034 85 L CA -1.838 53.172 54.840 0.282 0.000 0.806 85 L CB 1.203 43.421 42.059 0.266 0.000 1.244 85 L HN 0.088 nan 8.230 nan 0.000 0.447 86 P HA 0.057 nan 4.420 nan 0.000 0.274 86 P C -0.254 177.096 177.300 0.085 0.000 1.256 86 P CA -0.437 62.818 63.100 0.259 0.000 0.795 86 P CB 0.547 32.342 31.700 0.158 0.000 1.038 87 E N -0.355 119.640 120.200 -0.342 0.000 2.268 87 E HA -0.114 4.235 4.350 -0.001 0.000 0.195 87 E C -0.361 175.943 176.600 -0.492 0.000 0.995 87 E CA 0.718 56.528 56.400 -0.984 0.000 0.836 87 E CB -0.223 28.625 29.700 -1.419 0.000 0.763 87 E HN 0.385 nan 8.360 nan 0.000 0.491 88 W N 1.393 122.601 121.300 -0.153 0.000 2.475 88 W HA 0.433 5.093 4.660 -0.001 0.000 0.317 88 W C -0.353 176.148 176.519 -0.031 0.000 1.046 88 W CA -0.769 56.533 57.345 -0.072 0.000 1.215 88 W CB 1.836 31.226 29.460 -0.118 0.000 1.335 88 W HN -0.081 nan 8.180 nan 0.000 0.471 89 V N 0.489 120.519 119.914 0.194 0.000 3.165 89 V HA 0.691 4.811 4.120 -0.001 0.000 0.309 89 V C -0.818 175.320 176.094 0.075 0.000 1.267 89 V CA -1.817 60.546 62.300 0.105 0.000 1.067 89 V CB 2.226 34.075 31.823 0.044 0.000 1.082 89 V HN 0.510 nan 8.190 nan 0.000 0.451 90 R N 0.218 120.714 120.500 -0.006 0.000 2.670 90 R HA 0.816 5.156 4.340 -0.001 0.000 0.289 90 R C -1.094 175.074 176.300 -0.220 0.000 0.965 90 R CA -0.578 55.486 56.100 -0.060 0.000 0.899 90 R CB 2.279 32.546 30.300 -0.056 0.000 1.173 90 R HN 0.976 nan 8.270 nan 0.000 0.456 91 V N -0.816 118.940 119.914 -0.262 0.000 2.732 91 V HA 1.012 5.131 4.120 -0.001 0.000 0.310 91 V C 0.158 176.022 176.094 -0.384 0.000 1.053 91 V CA -0.421 61.599 62.300 -0.468 0.000 0.957 91 V CB 1.621 33.157 31.823 -0.479 0.000 1.018 91 V HN 0.922 nan 8.190 nan 0.000 0.452 92 G N 1.949 110.230 108.800 -0.866 0.000 2.548 92 G HA2 0.640 4.600 3.960 -0.001 0.000 0.301 92 G HA3 0.640 4.600 3.960 -0.001 0.000 0.301 92 G C -1.960 172.418 174.900 -0.869 0.000 1.349 92 G CA -0.985 43.680 45.100 -0.726 0.000 0.792 92 G HN 0.858 nan 8.290 nan 0.000 0.481 93 L N 0.297 121.180 121.223 -0.567 0.000 2.381 93 L HA 0.795 5.135 4.340 -0.001 0.000 0.268 93 L C -0.087 176.737 176.870 -0.076 0.000 0.997 93 L CA -0.866 53.712 54.840 -0.437 0.000 0.818 93 L CB 2.323 43.886 42.059 -0.828 0.000 1.310 93 L HN 0.598 nan 8.230 nan 0.000 0.416 94 S N 1.220 116.893 115.700 -0.045 0.000 2.569 94 S HA 0.962 5.432 4.470 -0.001 0.000 0.280 94 S C -1.337 173.186 174.600 -0.129 0.000 1.111 94 S CA -0.166 57.978 58.200 -0.094 0.000 0.887 94 S CB 2.035 65.101 63.200 -0.223 0.000 1.095 94 S HN 0.813 nan 8.310 nan 0.000 0.476 95 A N 1.647 124.396 122.820 -0.118 0.000 2.609 95 A HA 0.917 5.237 4.320 -0.001 0.000 0.291 95 A C -0.711 176.831 177.584 -0.070 0.000 1.096 95 A CA -0.294 51.693 52.037 -0.084 0.000 0.684 95 A CB 1.282 20.239 19.000 -0.071 0.000 1.282 95 A HN 1.731 nan 8.150 nan 0.000 0.412 96 S N -0.729 114.948 115.700 -0.039 0.000 2.615 96 S HA 0.931 5.401 4.470 -0.001 0.000 0.269 96 S C -0.552 174.042 174.600 -0.011 0.000 1.161 96 S CA 0.112 58.292 58.200 -0.033 0.000 0.817 96 S CB 1.458 64.634 63.200 -0.039 0.000 1.131 96 S HN 2.313 nan 8.310 nan 0.000 0.467 97 T N -2.374 112.168 114.554 -0.020 0.000 2.843 97 T HA 0.884 5.234 4.350 -0.001 0.000 0.302 97 T C 0.280 174.954 174.700 -0.044 0.000 1.232 97 T CA -0.206 61.883 62.100 -0.018 0.000 1.009 97 T CB 1.161 70.024 68.868 -0.009 0.000 1.254 97 T HN 1.414 nan 8.240 nan 0.000 0.504 98 G N -0.016 108.742 108.800 -0.070 0.000 3.324 98 G HA2 0.457 4.417 3.960 -0.001 0.000 0.188 98 G HA3 0.457 4.417 3.960 -0.001 0.000 0.188 98 G C 0.508 175.321 174.900 -0.145 0.000 1.384 98 G CA 0.008 45.049 45.100 -0.099 0.000 0.841 98 G HN 0.807 nan 8.290 nan 0.000 0.758 99 L N -0.424 120.662 121.223 -0.229 0.000 2.056 99 L HA 0.349 4.688 4.340 -0.001 0.000 0.207 99 L C 0.495 177.075 176.870 -0.483 0.000 1.078 99 L CA 0.975 55.591 54.840 -0.374 0.000 0.749 99 L CB -0.499 41.260 42.059 -0.500 0.000 0.901 99 L HN 0.311 nan 8.230 nan 0.000 0.433 100 Y N 0.719 120.923 120.300 -0.159 0.000 2.403 100 Y HA 0.518 5.068 4.550 -0.001 0.000 0.323 100 Y C 0.361 176.210 175.900 -0.085 0.000 1.226 100 Y CA -0.930 57.102 58.100 -0.113 0.000 1.235 100 Y CB 0.815 39.183 38.460 -0.153 0.000 1.248 100 Y HN 0.006 nan 8.280 nan 0.000 0.489 101 K N 0.545 121.028 120.400 0.139 0.000 2.499 101 K HA 0.680 5.000 4.320 -0.001 0.000 0.277 101 K C -1.670 174.983 176.600 0.089 0.000 1.025 101 K CA -0.856 55.477 56.287 0.076 0.000 0.900 101 K CB 2.976 35.497 32.500 0.035 0.000 1.494 101 K HN 0.848 nan 8.250 nan 0.000 0.442 102 E N -0.562 119.681 120.200 0.072 0.000 2.422 102 E HA 0.229 4.578 4.350 -0.001 0.000 0.280 102 E C -1.277 175.365 176.600 0.071 0.000 1.091 102 E CA -0.934 55.515 56.400 0.082 0.000 0.849 102 E CB 1.131 30.894 29.700 0.104 0.000 1.353 102 E HN 0.681 nan 8.360 nan 0.000 0.449 103 T N -0.637 113.966 114.554 0.082 0.000 2.897 103 T HA 0.409 4.759 4.350 -0.001 0.000 0.294 103 T C -0.201 174.559 174.700 0.099 0.000 1.004 103 T CA -0.666 61.480 62.100 0.076 0.000 1.106 103 T CB 0.205 69.123 68.868 0.082 0.000 0.949 103 T HN 0.506 nan 8.240 nan 0.000 0.520 104 N N 1.366 120.109 118.700 0.072 0.000 2.886 104 N HA 0.258 4.998 4.740 -0.001 0.000 0.285 104 N C -1.031 174.515 175.510 0.061 0.000 1.706 104 N CA -0.550 52.546 53.050 0.075 0.000 0.904 104 N CB 0.934 39.434 38.487 0.021 0.000 1.224 104 N HN 0.603 nan 8.380 nan 0.000 0.488 105 T N 1.427 116.050 114.554 0.115 0.000 2.749 105 T HA 0.276 4.626 4.350 -0.001 0.000 0.295 105 T C 0.290 175.077 174.700 0.145 0.000 0.936 105 T CA -0.210 61.948 62.100 0.095 0.000 1.060 105 T CB 0.907 69.842 68.868 0.112 0.000 0.904 105 T HN 0.121 nan 8.240 nan 0.000 0.500 106 I N 4.768 125.367 120.570 0.048 0.000 2.312 106 I HA 0.204 4.374 4.170 -0.001 0.000 0.290 106 I C 0.601 176.831 176.117 0.188 0.000 1.008 106 I CA -0.594 60.771 61.300 0.108 0.000 1.226 106 I CB 1.181 39.123 38.000 -0.097 0.000 1.371 106 I HN 0.565 nan 8.210 nan 0.000 0.468 107 L N 4.700 126.112 121.223 0.315 0.000 2.354 107 L HA 0.094 4.434 4.340 -0.001 0.000 0.212 107 L C 0.867 178.039 176.870 0.504 0.000 1.091 107 L CA 0.680 55.734 54.840 0.356 0.000 0.828 107 L CB -0.199 42.000 42.059 0.234 0.000 0.973 107 L HN 0.789 nan 8.230 nan 0.000 0.461 108 S N -2.823 113.211 115.700 0.557 0.000 2.565 108 S HA 0.577 5.046 4.470 -0.001 0.000 0.269 108 S C -2.091 172.960 174.600 0.751 0.000 1.153 108 S CA -0.752 57.791 58.200 0.572 0.000 0.835 108 S CB 1.794 65.199 63.200 0.342 0.000 1.122 108 S HN 0.091 nan 8.310 nan 0.000 0.462 109 W N 2.231 123.832 121.300 0.502 0.000 3.775 109 W HA 0.635 5.295 4.660 -0.000 0.000 0.315 109 W C -1.490 175.259 176.519 0.382 0.000 1.169 109 W CA -0.263 57.392 57.345 0.516 0.000 1.266 109 W CB 1.273 31.133 29.460 0.667 0.000 1.269 109 W HN 1.280 nan 8.180 nan 0.000 0.471 110 S N 4.257 120.064 115.700 0.179 0.000 2.599 110 S HA 0.903 5.372 4.470 -0.001 0.000 0.287 110 S C -1.566 172.740 174.600 -0.490 0.000 1.105 110 S CA -0.695 57.313 58.200 -0.320 0.000 0.899 110 S CB 2.908 66.012 63.200 -0.160 0.000 1.100 110 S HN 0.650 nan 8.310 nan 0.000 0.482 111 F N 0.436 119.668 119.950 -1.197 0.000 2.596 111 F HA 0.644 5.171 4.527 -0.000 0.000 0.311 111 F C -1.331 174.044 175.800 -0.709 0.000 1.116 111 F CA 0.014 57.428 58.000 -0.977 0.000 0.957 111 F CB 2.129 40.259 39.000 -1.450 0.000 1.250 111 F HN 0.746 nan 8.300 nan 0.000 0.444 112 T N 3.612 117.615 114.554 -0.918 0.000 2.928 112 T HA 0.528 4.877 4.350 -0.001 0.000 0.296 112 T C -1.318 172.980 174.700 -0.671 0.000 1.000 112 T CA -0.728 61.064 62.100 -0.512 0.000 0.989 112 T CB 1.632 70.379 68.868 -0.202 0.000 1.005 112 T HN 0.531 nan 8.240 nan 0.000 0.442 113 S N 2.395 117.881 115.700 -0.357 0.000 2.532 113 S HA 0.679 5.148 4.470 -0.001 0.000 0.299 113 S C -1.200 173.383 174.600 -0.029 0.000 1.105 113 S CA -0.776 57.341 58.200 -0.137 0.000 1.018 113 S CB 0.715 63.962 63.200 0.078 0.000 1.021 113 S HN 0.571 nan 8.310 nan 0.000 0.483 114 K N 3.075 123.471 120.400 -0.006 0.000 2.468 114 K HA 0.592 4.911 4.320 -0.001 0.000 0.252 114 K C -1.572 175.025 176.600 -0.005 0.000 0.932 114 K CA -0.631 55.650 56.287 -0.010 0.000 0.794 114 K CB 1.996 34.477 32.500 -0.032 0.000 1.241 114 K HN 0.468 nan 8.250 nan 0.000 0.428 115 L N 2.569 123.782 121.223 -0.017 0.000 2.406 115 L HA 0.428 4.767 4.340 -0.001 0.000 0.272 115 L C -0.770 176.089 176.870 -0.019 0.000 0.980 115 L CA -0.685 54.132 54.840 -0.038 0.000 0.831 115 L CB 1.945 43.939 42.059 -0.109 0.000 1.253 115 L HN 0.426 nan 8.230 nan 0.000 0.406 116 K N 2.671 123.061 120.400 -0.017 0.000 2.293 116 K HA 0.412 4.731 4.320 -0.001 0.000 0.267 116 K C -0.244 176.371 176.600 0.025 0.000 1.010 116 K CA -0.428 55.855 56.287 -0.006 0.000 0.875 116 K CB 1.341 33.814 32.500 -0.045 0.000 1.106 116 K HN 0.652 nan 8.250 nan 0.000 0.450 117 S N 2.816 118.553 115.700 0.061 0.000 2.565 117 S HA 0.081 4.551 4.470 -0.001 0.000 0.276 117 S C 0.844 175.545 174.600 0.169 0.000 1.326 117 S CA -0.790 57.465 58.200 0.092 0.000 1.045 117 S CB 1.310 64.561 63.200 0.085 0.000 0.918 117 S HN 0.647 nan 8.310 nan 0.000 0.505 118 N N 1.841 120.632 118.700 0.151 0.000 2.331 118 N HA -0.050 4.690 4.740 -0.001 0.000 0.180 118 N C 1.452 177.027 175.510 0.109 0.000 1.019 118 N CA 0.807 53.979 53.050 0.203 0.000 0.881 118 N CB -0.298 38.266 38.487 0.128 0.000 0.972 118 N HN 0.647 nan 8.380 nan 0.000 0.435 119 S N -1.153 114.586 115.700 0.065 0.000 2.387 119 S HA -0.009 4.460 4.470 -0.001 0.000 0.226 119 S C 1.777 176.365 174.600 -0.019 0.000 1.026 119 S CA 1.052 59.258 58.200 0.009 0.000 0.972 119 S CB 0.080 63.298 63.200 0.030 0.000 0.814 119 S HN 0.361 nan 8.310 nan 0.000 0.477 120 T N -0.930 113.648 114.554 0.041 0.000 3.018 120 T HA 0.168 4.517 4.350 -0.001 0.000 0.246 120 T C 0.017 174.788 174.700 0.119 0.000 1.026 120 T CA -0.052 62.077 62.100 0.047 0.000 1.081 120 T CB -0.069 68.834 68.868 0.059 0.000 0.970 120 T HN 0.541 nan 8.240 nan 0.000 0.475 121 H N 0.724 119.802 119.070 0.013 0.000 3.080 121 H HA -0.110 4.445 4.556 -0.001 0.000 0.254 121 H C -0.163 175.169 175.328 0.006 0.000 1.179 121 H CA 0.387 56.440 56.048 0.007 0.000 1.144 121 H CB -0.918 28.846 29.762 0.004 0.000 1.261 121 H HN 0.457 nan 8.280 nan 0.000 0.333 122 E N 0.573 120.842 120.200 0.115 0.000 2.222 122 E HA 0.414 4.763 4.350 -0.001 0.000 0.267 122 E C -0.140 176.488 176.600 0.047 0.000 0.963 122 E CA -0.570 55.869 56.400 0.065 0.000 0.837 122 E CB 1.806 31.541 29.700 0.058 0.000 1.183 122 E HN 0.051 nan 8.360 nan 0.000 0.403 123 T N 1.643 116.215 114.554 0.030 0.000 2.855 123 T HA 0.385 4.734 4.350 -0.001 0.000 0.281 123 T C -0.515 174.205 174.700 0.033 0.000 1.007 123 T CA -0.867 61.246 62.100 0.021 0.000 1.009 123 T CB 0.807 69.676 68.868 0.001 0.000 0.983 123 T HN 0.226 nan 8.240 nan 0.000 0.455 124 N N 1.247 119.969 118.700 0.037 0.000 2.399 124 N HA 0.760 5.499 4.740 -0.001 0.000 0.295 124 N C -0.978 174.562 175.510 0.049 0.000 1.048 124 N CA -0.436 52.650 53.050 0.060 0.000 0.886 124 N CB 1.680 40.218 38.487 0.086 0.000 1.185 124 N HN 0.865 nan 8.380 nan 0.000 0.487 125 A N 1.254 124.112 122.820 0.063 0.000 2.539 125 A HA 0.768 5.087 4.320 -0.001 0.000 0.296 125 A C -1.786 175.854 177.584 0.092 0.000 1.073 125 A CA -0.515 51.555 52.037 0.055 0.000 0.700 125 A CB 1.227 20.241 19.000 0.023 0.000 1.296 125 A HN 0.534 nan 8.150 nan 0.000 0.405 126 L N 1.267 122.549 121.223 0.098 0.000 2.436 126 L HA 0.805 5.144 4.340 -0.001 0.000 0.268 126 L C -1.141 175.786 176.870 0.096 0.000 0.974 126 L CA -0.062 54.864 54.840 0.144 0.000 0.826 126 L CB 1.984 44.183 42.059 0.233 0.000 1.291 126 L HN 0.959 nan 8.230 nan 0.000 0.406 127 H N 4.240 123.288 119.070 -0.038 0.000 2.865 127 H HA 0.728 5.284 4.556 -0.000 0.000 0.362 127 H C -1.842 173.391 175.328 -0.158 0.000 1.114 127 H CA -0.625 55.320 56.048 -0.172 0.000 1.208 127 H CB 1.443 31.107 29.762 -0.163 0.000 1.727 127 H HN 0.511 nan 8.280 nan 0.000 0.534 128 F N 3.325 122.613 119.950 -1.104 0.000 2.591 128 F HA 0.583 5.110 4.527 -0.001 0.000 0.309 128 F C -1.714 173.366 175.800 -1.199 0.000 1.098 128 F CA -1.314 56.018 58.000 -1.113 0.000 0.937 128 F CB 1.691 39.927 39.000 -1.273 0.000 1.250 128 F HN 0.595 nan 8.300 nan 0.000 0.447 129 M N 4.363 123.533 119.600 -0.717 0.000 2.267 129 M HA 0.633 5.112 4.480 -0.001 0.000 0.289 129 M C -2.517 173.511 176.300 -0.453 0.000 1.043 129 M CA -0.336 54.683 55.300 -0.468 0.000 0.928 129 M CB 1.638 34.120 32.600 -0.197 0.000 1.613 129 M HN 0.672 nan 8.290 nan 0.000 0.450 130 F N 3.903 123.824 119.950 -0.049 0.000 2.449 130 F HA 0.468 4.995 4.527 -0.000 0.000 0.342 130 F C 0.662 176.341 175.800 -0.201 0.000 1.127 130 F CA -0.570 57.290 58.000 -0.232 0.000 0.975 130 F CB 1.267 40.002 39.000 -0.442 0.000 1.146 130 F HN 0.622 nan 8.300 nan 0.000 0.444 131 N N 1.556 120.240 118.700 -0.027 0.000 2.181 131 N HA 0.033 4.772 4.740 -0.001 0.000 0.207 131 N C -0.534 174.971 175.510 -0.008 0.000 1.182 131 N CA 0.257 53.325 53.050 0.030 0.000 0.893 131 N CB 0.938 39.453 38.487 0.047 0.000 1.032 131 N HN 0.656 nan 8.380 nan 0.000 0.513 132 Q N -0.167 119.540 119.800 -0.155 0.000 2.309 132 Q HA 0.357 4.697 4.340 -0.001 0.000 0.273 132 Q C -1.851 173.979 176.000 -0.282 0.000 1.040 132 Q CA -0.433 55.321 55.803 -0.082 0.000 0.834 132 Q CB 1.458 30.198 28.738 0.003 0.000 1.345 132 Q HN -0.121 nan 8.270 nan 0.000 0.414 133 F N 1.587 121.598 119.950 0.101 0.000 2.477 133 F HA 0.408 4.935 4.527 -0.000 0.000 0.335 133 F C 0.382 176.205 175.800 0.038 0.000 1.130 133 F CA -0.550 57.477 58.000 0.044 0.000 0.948 133 F CB 2.119 41.120 39.000 0.002 0.000 1.154 133 F HN 0.488 nan 8.300 nan 0.000 0.439 134 S N 2.436 118.237 115.700 0.169 0.000 2.672 134 S HA 0.238 4.707 4.470 -0.001 0.000 0.276 134 S C 1.174 175.833 174.600 0.098 0.000 1.207 134 S CA -0.887 57.380 58.200 0.113 0.000 1.002 134 S CB 1.568 64.815 63.200 0.077 0.000 0.998 134 S HN 0.730 nan 8.310 nan 0.000 0.542 135 K N 0.280 120.722 120.400 0.070 0.000 2.360 135 K HA -0.154 4.166 4.320 -0.001 0.000 0.201 135 K C -0.339 176.284 176.600 0.038 0.000 1.046 135 K CA 1.674 57.991 56.287 0.049 0.000 0.940 135 K CB -0.462 32.061 32.500 0.038 0.000 0.748 135 K HN 0.758 nan 8.250 nan 0.000 0.465 136 D N 1.097 121.521 120.400 0.040 0.000 2.613 136 D HA 0.042 4.682 4.640 -0.001 0.000 0.312 136 D C -1.090 175.231 176.300 0.034 0.000 1.202 136 D CA -0.360 53.657 54.000 0.029 0.000 0.825 136 D CB 0.417 41.228 40.800 0.018 0.000 1.113 136 D HN -0.071 nan 8.370 nan 0.000 0.502 137 Q N 1.782 121.610 119.800 0.046 0.000 2.641 137 Q HA 0.128 4.468 4.340 -0.001 0.000 0.225 137 Q C 0.854 176.873 176.000 0.032 0.000 1.309 137 Q CA 0.274 56.109 55.803 0.053 0.000 0.935 137 Q CB 0.313 29.092 28.738 0.069 0.000 1.557 137 Q HN 0.236 nan 8.270 nan 0.000 0.563 138 K N 1.044 121.450 120.400 0.010 0.000 2.360 138 K HA -0.124 4.196 4.320 -0.001 0.000 0.201 138 K C 0.245 176.799 176.600 -0.077 0.000 1.046 138 K CA 1.200 57.466 56.287 -0.035 0.000 0.945 138 K CB 0.331 32.782 32.500 -0.080 0.000 0.750 138 K HN 0.580 nan 8.250 nan 0.000 0.464 139 D N 0.105 120.488 120.400 -0.029 0.000 2.325 139 D HA 0.013 4.652 4.640 -0.001 0.000 0.225 139 D C 0.135 176.434 176.300 -0.002 0.000 1.096 139 D CA 0.116 54.069 54.000 -0.079 0.000 0.844 139 D CB -0.018 40.785 40.800 0.005 0.000 0.925 139 D HN 0.046 nan 8.370 nan 0.000 0.513 140 L N 0.536 121.796 121.223 0.062 0.000 2.365 140 L HA 0.467 4.806 4.340 -0.001 0.000 0.273 140 L C -0.307 176.604 176.870 0.067 0.000 1.000 140 L CA -1.032 53.845 54.840 0.061 0.000 0.819 140 L CB 2.518 44.590 42.059 0.021 0.000 1.284 140 L HN -0.198 nan 8.230 nan 0.000 0.418 141 I N 4.432 125.015 120.570 0.021 0.000 2.297 141 I HA 0.274 4.443 4.170 -0.001 0.000 0.291 141 I C -0.376 175.731 176.117 -0.016 0.000 1.033 141 I CA -0.265 61.021 61.300 -0.023 0.000 1.253 141 I CB 0.975 38.903 38.000 -0.120 0.000 1.396 141 I HN 0.327 nan 8.210 nan 0.000 0.476 142 L N 7.386 128.600 121.223 -0.016 0.000 2.275 142 L HA 0.421 4.760 4.340 -0.001 0.000 0.288 142 L C -0.161 176.688 176.870 -0.035 0.000 1.046 142 L CA -0.393 54.430 54.840 -0.029 0.000 0.805 142 L CB 0.845 42.885 42.059 -0.031 0.000 1.193 142 L HN 0.570 nan 8.230 nan 0.000 0.426 143 Q N 1.817 121.593 119.800 -0.040 0.000 2.345 143 Q HA 0.618 4.957 4.340 -0.001 0.000 0.268 143 Q C 0.548 176.515 176.000 -0.055 0.000 1.054 143 Q CA -0.153 55.622 55.803 -0.047 0.000 0.835 143 Q CB 2.457 31.166 28.738 -0.047 0.000 1.339 143 Q HN 0.818 nan 8.270 nan 0.000 0.447 144 G N 2.292 111.060 108.800 -0.054 0.000 2.550 144 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.277 144 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.277 144 G C -0.055 174.816 174.900 -0.048 0.000 1.190 144 G CA 0.299 45.366 45.100 -0.055 0.000 0.971 144 G HN 0.745 nan 8.290 nan 0.000 0.559 145 D N 1.951 122.321 120.400 -0.051 0.000 2.340 145 D HA 0.420 5.060 4.640 -0.001 0.000 0.220 145 D C 1.484 177.755 176.300 -0.049 0.000 1.039 145 D CA 0.932 54.905 54.000 -0.045 0.000 0.866 145 D CB -0.306 40.469 40.800 -0.041 0.000 0.913 145 D HN 0.893 nan 8.370 nan 0.000 0.523 146 A N 1.102 123.886 122.820 -0.060 0.000 2.511 146 A HA 0.399 4.718 4.320 -0.001 0.000 0.242 146 A C 0.835 178.381 177.584 -0.064 0.000 1.069 146 A CA 0.214 52.207 52.037 -0.074 0.000 0.763 146 A CB 0.035 18.982 19.000 -0.088 0.000 1.001 146 A HN 0.190 nan 8.150 nan 0.000 0.498 147 T N -0.733 113.778 114.554 -0.072 0.000 2.883 147 T HA 0.793 5.143 4.350 -0.001 0.000 0.301 147 T C -0.325 174.333 174.700 -0.070 0.000 1.158 147 T CA -0.030 62.038 62.100 -0.054 0.000 1.007 147 T CB 1.574 70.423 68.868 -0.032 0.000 1.186 147 T HN 1.338 nan 8.240 nan 0.000 0.499 148 T N -2.359 112.173 114.554 -0.037 0.000 2.907 148 T HA 0.770 5.120 4.350 -0.001 0.000 0.290 148 T C 1.145 175.869 174.700 0.039 0.000 1.066 148 T CA -0.103 61.989 62.100 -0.013 0.000 1.012 148 T CB 1.123 70.010 68.868 0.031 0.000 1.184 148 T HN 2.177 nan 8.240 nan 0.000 0.522 149 G N 0.423 109.278 108.800 0.090 0.000 2.268 149 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.240 149 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.240 149 G C 0.332 175.276 174.900 0.072 0.000 1.010 149 G CA 0.094 45.247 45.100 0.088 0.000 0.618 149 G HN 1.129 nan 8.290 nan 0.000 0.516 150 T N 2.554 117.141 114.554 0.054 0.000 2.771 150 T HA 0.426 4.775 4.350 -0.001 0.000 0.277 150 T C 0.669 175.408 174.700 0.066 0.000 0.919 150 T CA 0.866 62.994 62.100 0.048 0.000 1.163 150 T CB 0.335 69.223 68.868 0.032 0.000 0.876 150 T HN 0.443 nan 8.240 nan 0.000 0.545 151 D N 2.534 122.975 120.400 0.068 0.000 3.076 151 D HA -0.198 4.441 4.640 -0.001 0.000 0.218 151 D C 1.197 177.561 176.300 0.107 0.000 1.156 151 D CA 1.592 55.639 54.000 0.078 0.000 0.921 151 D CB -1.363 39.482 40.800 0.074 0.000 1.113 151 D HN 1.098 nan 8.370 nan 0.000 0.418 152 G N -0.530 108.345 108.800 0.125 0.000 2.143 152 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.248 152 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.248 152 G C 0.174 175.248 174.900 0.290 0.000 0.991 152 G CA 0.476 45.683 45.100 0.179 0.000 0.689 152 G HN 0.434 nan 8.290 nan 0.000 0.522 153 N N -0.814 118.017 118.700 0.219 0.000 2.518 153 N HA 0.717 5.457 4.740 -0.001 0.000 0.284 153 N C -0.541 174.954 175.510 -0.026 0.000 1.230 153 N CA -0.725 52.441 53.050 0.193 0.000 0.941 153 N CB 1.581 40.136 38.487 0.114 0.000 1.219 153 N HN 0.309 nan 8.380 nan 0.000 0.560 154 L N 0.933 121.963 121.223 -0.322 0.000 2.287 154 L HA 0.381 4.721 4.340 -0.001 0.000 0.287 154 L C -0.631 176.093 176.870 -0.243 0.000 1.022 154 L CA -0.217 54.319 54.840 -0.508 0.000 0.814 154 L CB 0.682 42.087 42.059 -1.089 0.000 1.217 154 L HN 0.297 nan 8.230 nan 0.000 0.420 155 E N 6.137 126.245 120.200 -0.153 0.000 2.055 155 E HA 0.189 4.539 4.350 -0.001 0.000 0.274 155 E C 0.783 177.324 176.600 -0.100 0.000 0.949 155 E CA -0.174 56.174 56.400 -0.086 0.000 0.775 155 E CB 1.562 31.236 29.700 -0.043 0.000 1.097 155 E HN 0.776 nan 8.360 nan 0.000 0.404 156 L N 1.424 122.585 121.223 -0.104 0.000 2.093 156 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 156 L C 1.356 178.181 176.870 -0.074 0.000 1.085 156 L CA 1.201 55.977 54.840 -0.107 0.000 0.755 156 L CB -0.228 41.757 42.059 -0.124 0.000 0.904 156 L HN 0.395 nan 8.230 nan 0.000 0.435 157 T N -3.199 111.326 114.554 -0.049 0.000 2.942 157 T HA 0.353 4.702 4.350 -0.001 0.000 0.289 157 T C -0.106 174.578 174.700 -0.026 0.000 1.044 157 T CA -0.924 61.153 62.100 -0.037 0.000 1.023 157 T CB 2.061 70.914 68.868 -0.026 0.000 1.123 157 T HN -0.023 nan 8.240 nan 0.000 0.512 158 R N 0.757 121.243 120.500 -0.024 0.000 2.538 158 R HA 0.394 4.734 4.340 -0.001 0.000 0.282 158 R C -1.134 175.161 176.300 -0.008 0.000 1.009 158 R CA 0.008 56.097 56.100 -0.018 0.000 1.063 158 R CB -0.131 30.157 30.300 -0.020 0.000 0.945 158 R HN 0.540 nan 8.270 nan 0.000 0.414 159 V N 4.251 124.162 119.914 -0.004 0.000 2.656 159 V HA 0.203 4.323 4.120 -0.001 0.000 0.307 159 V C 0.012 176.109 176.094 0.004 0.000 1.051 159 V CA -0.672 61.631 62.300 0.005 0.000 0.893 159 V CB 2.090 33.919 31.823 0.011 0.000 0.999 159 V HN 1.053 nan 8.190 nan 0.000 0.426 160 S N 3.169 118.872 115.700 0.006 0.000 2.617 160 S HA 0.162 4.631 4.470 -0.001 0.000 0.259 160 S C 1.380 175.984 174.600 0.007 0.000 1.301 160 S CA 0.229 58.431 58.200 0.004 0.000 0.984 160 S CB 0.969 64.171 63.200 0.004 0.000 0.954 160 S HN 0.680 nan 8.310 nan 0.000 0.572 161 S N 1.861 117.564 115.700 0.006 0.000 2.374 161 S HA -0.213 4.257 4.470 -0.001 0.000 0.227 161 S C 1.537 176.144 174.600 0.011 0.000 1.037 161 S CA 1.924 60.129 58.200 0.008 0.000 1.024 161 S CB -1.059 62.145 63.200 0.006 0.000 0.861 161 S HN 0.971 nan 8.310 nan 0.000 0.456 162 N N 0.489 119.196 118.700 0.011 0.000 2.434 162 N HA 0.292 5.031 4.740 -0.001 0.000 0.196 162 N C 0.887 176.407 175.510 0.017 0.000 1.183 162 N CA 0.659 53.717 53.050 0.013 0.000 0.849 162 N CB -0.030 38.464 38.487 0.011 0.000 0.992 162 N HN 0.375 nan 8.380 nan 0.000 0.460 163 G N -1.282 107.528 108.800 0.018 0.000 2.157 163 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.239 163 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.239 163 G C -0.067 174.848 174.900 0.024 0.000 0.982 163 G CA 0.167 45.280 45.100 0.023 0.000 0.650 163 G HN 0.560 nan 8.290 nan 0.000 0.527 164 S N 2.247 117.958 115.700 0.019 0.000 2.499 164 S HA 0.645 5.115 4.470 -0.001 0.000 0.279 164 S C -1.861 172.751 174.600 0.019 0.000 1.219 164 S CA -1.070 57.142 58.200 0.020 0.000 1.062 164 S CB 1.438 64.647 63.200 0.016 0.000 0.978 164 S HN 0.278 nan 8.310 nan 0.000 0.489 165 P HA 0.154 nan 4.420 nan 0.000 0.275 165 P C -1.032 176.276 177.300 0.013 0.000 1.228 165 P CA -0.359 62.754 63.100 0.022 0.000 0.786 165 P CB 0.567 32.288 31.700 0.035 0.000 0.927 166 Q N 0.989 120.791 119.800 0.003 0.000 2.257 166 Q HA 0.526 4.865 4.340 -0.001 0.000 0.262 166 Q C 0.674 176.666 176.000 -0.014 0.000 0.997 166 Q CA -0.616 55.182 55.803 -0.008 0.000 0.873 166 Q CB 1.925 30.655 28.738 -0.013 0.000 1.312 166 Q HN 0.534 nan 8.270 nan 0.000 0.450 167 G N -0.274 108.509 108.800 -0.027 0.000 2.557 167 G HA2 0.278 4.238 3.960 -0.001 0.000 0.292 167 G HA3 0.278 4.238 3.960 -0.001 0.000 0.292 167 G C -0.198 174.674 174.900 -0.046 0.000 1.237 167 G CA -0.495 44.580 45.100 -0.043 0.000 0.978 167 G HN 0.613 nan 8.290 nan 0.000 0.498 168 S N -1.657 114.009 115.700 -0.056 0.000 3.486 168 S HA -0.170 4.299 4.470 -0.001 0.000 0.371 168 S C 0.439 175.013 174.600 -0.043 0.000 1.001 168 S CA 1.043 59.212 58.200 -0.052 0.000 1.164 168 S CB -1.296 61.872 63.200 -0.053 0.000 0.911 168 S HN 0.996 nan 8.310 nan 0.000 0.472 169 S N -0.252 115.424 115.700 -0.040 0.000 2.503 169 S HA 0.816 5.285 4.470 -0.001 0.000 0.301 169 S C -0.586 173.987 174.600 -0.045 0.000 1.087 169 S CA -0.317 57.859 58.200 -0.039 0.000 1.042 169 S CB 1.999 65.180 63.200 -0.032 0.000 1.043 169 S HN 0.661 nan 8.310 nan 0.000 0.489 170 V N 3.230 123.112 119.914 -0.053 0.000 2.808 170 V HA 0.940 5.059 4.120 -0.001 0.000 0.308 170 V C -0.249 175.801 176.094 -0.074 0.000 1.099 170 V CA 0.357 62.617 62.300 -0.068 0.000 0.920 170 V CB 1.622 33.399 31.823 -0.077 0.000 1.014 170 V HN 1.148 nan 8.190 nan 0.000 0.425 171 G N 5.301 114.049 108.800 -0.086 0.000 2.703 171 G HA2 0.763 4.723 3.960 -0.001 0.000 0.294 171 G HA3 0.763 4.723 3.960 -0.001 0.000 0.294 171 G C -1.765 173.077 174.900 -0.096 0.000 1.451 171 G CA -0.872 44.177 45.100 -0.085 0.000 0.869 171 G HN 0.807 nan 8.290 nan 0.000 0.516 172 R N -0.634 119.819 120.500 -0.078 0.000 2.808 172 R HA 0.819 5.159 4.340 -0.001 0.000 0.272 172 R C -0.962 175.313 176.300 -0.041 0.000 0.995 172 R CA -0.880 55.194 56.100 -0.043 0.000 0.917 172 R CB 2.653 32.960 30.300 0.011 0.000 1.217 172 R HN 0.870 nan 8.270 nan 0.000 0.471 173 A N 2.232 125.022 122.820 -0.049 0.000 2.353 173 A HA 0.644 4.964 4.320 -0.001 0.000 0.299 173 A C -1.407 176.190 177.584 0.022 0.000 1.089 173 A CA -0.568 51.446 52.037 -0.038 0.000 0.736 173 A CB 0.733 19.670 19.000 -0.106 0.000 1.195 173 A HN 0.415 nan 8.150 nan 0.000 0.447 174 L N 2.021 123.285 121.223 0.068 0.000 2.346 174 L HA 0.577 4.917 4.340 -0.001 0.000 0.274 174 L C -0.197 176.768 176.870 0.159 0.000 1.007 174 L CA -0.436 54.453 54.840 0.081 0.000 0.818 174 L CB 1.462 43.511 42.059 -0.015 0.000 1.284 174 L HN 0.701 nan 8.230 nan 0.000 0.424 175 F N 0.976 120.942 119.950 0.026 0.000 2.471 175 F HA 0.068 4.595 4.527 -0.001 0.000 0.353 175 F C 1.031 176.795 175.800 -0.061 0.000 1.113 175 F CA 0.041 57.952 58.000 -0.148 0.000 1.262 175 F CB 0.507 39.194 39.000 -0.521 0.000 1.146 175 F HN 0.475 nan 8.300 nan 0.000 0.578 176 Y N 4.197 123.969 120.300 -0.879 0.000 2.128 176 Y HA -0.016 4.533 4.550 -0.000 0.000 0.284 176 Y C 1.271 176.895 175.900 -0.459 0.000 1.154 176 Y CA 1.572 59.310 58.100 -0.603 0.000 1.149 176 Y CB -0.552 37.565 38.460 -0.573 0.000 0.976 176 Y HN 0.584 nan 8.280 nan 0.000 0.505 177 A N 0.851 123.432 122.820 -0.398 0.000 2.363 177 A HA 0.384 4.704 4.320 -0.001 0.000 0.270 177 A C -2.397 175.280 177.584 0.155 0.000 1.121 177 A CA -1.387 50.651 52.037 0.002 0.000 0.800 177 A CB -0.279 18.812 19.000 0.153 0.000 1.052 177 A HN 0.153 nan 8.150 nan 0.000 0.493 178 P HA 0.317 nan 4.420 nan 0.000 0.272 178 P C -0.863 176.701 177.300 0.440 0.000 1.230 178 P CA -0.123 63.133 63.100 0.259 0.000 0.788 178 P CB 0.782 32.615 31.700 0.223 0.000 0.949 179 V N 1.717 121.858 119.914 0.379 0.000 2.495 179 V HA 0.197 4.317 4.120 -0.001 0.000 0.298 179 V C -0.035 176.067 176.094 0.013 0.000 1.031 179 V CA -0.512 61.948 62.300 0.267 0.000 0.871 179 V CB 1.275 33.214 31.823 0.193 0.000 0.988 179 V HN 0.573 nan 8.190 nan 0.000 0.432 180 H N 3.771 122.546 119.070 -0.492 0.000 2.969 180 H HA 0.244 4.800 4.556 -0.001 0.000 0.269 180 H C 0.713 175.789 175.328 -0.421 0.000 1.223 180 H CA -0.464 54.947 56.048 -1.062 0.000 1.400 180 H CB 0.978 29.994 29.762 -1.243 0.000 1.500 180 H HN 0.656 nan 8.280 nan 0.000 0.486 181 I N 6.333 126.786 120.570 -0.196 0.000 2.716 181 I HA -0.012 4.157 4.170 -0.001 0.000 0.259 181 I C -0.095 176.093 176.117 0.118 0.000 1.172 181 I CA 0.445 61.759 61.300 0.024 0.000 1.478 181 I CB 0.152 38.230 38.000 0.130 0.000 1.104 181 I HN 0.560 nan 8.210 nan 0.000 0.439 182 W N -0.246 120.957 121.300 -0.162 0.000 3.146 182 W HA 0.595 5.254 4.660 -0.001 0.000 0.319 182 W C -1.327 175.054 176.519 -0.230 0.000 1.258 182 W CA -0.823 56.439 57.345 -0.138 0.000 1.189 182 W CB 0.626 30.091 29.460 0.008 0.000 1.412 182 W HN -0.125 nan 8.180 nan 0.000 0.567 183 E N 0.480 120.820 120.200 0.233 0.000 2.352 183 E HA 0.312 4.662 4.350 -0.001 0.000 0.280 183 E C 0.102 176.918 176.600 0.361 0.000 0.930 183 E CA -0.393 56.090 56.400 0.138 0.000 0.765 183 E CB 2.473 32.101 29.700 -0.121 0.000 1.219 183 E HN 0.343 nan 8.360 nan 0.000 0.434 184 S N 1.107 117.040 115.700 0.387 0.000 2.365 184 S HA -0.191 4.279 4.470 -0.001 0.000 0.225 184 S C 1.422 176.124 174.600 0.171 0.000 1.039 184 S CA 1.760 60.138 58.200 0.296 0.000 1.033 184 S CB -0.257 63.097 63.200 0.257 0.000 0.887 184 S HN 0.609 nan 8.310 nan 0.000 0.447 185 S N 1.243 117.026 115.700 0.139 0.000 2.803 185 S HA 0.567 5.036 4.470 -0.001 0.000 0.228 185 S C 0.327 174.980 174.600 0.088 0.000 0.953 185 S CA -0.151 58.111 58.200 0.102 0.000 0.983 185 S CB -0.283 62.973 63.200 0.093 0.000 0.784 185 S HN 0.509 nan 8.310 nan 0.000 0.498 186 A N 0.910 123.782 122.820 0.086 0.000 2.328 186 A HA 0.616 4.936 4.320 -0.001 0.000 0.284 186 A C 1.102 178.714 177.584 0.046 0.000 1.160 186 A CA -0.665 51.406 52.037 0.058 0.000 0.818 186 A CB 0.538 19.565 19.000 0.046 0.000 1.087 186 A HN 0.199 nan 8.150 nan 0.000 0.504 187 V N 2.703 122.634 119.914 0.028 0.000 2.407 187 V HA -0.026 4.094 4.120 -0.001 0.000 0.245 187 V C 0.588 176.664 176.094 -0.031 0.000 1.041 187 V CA 1.508 63.806 62.300 -0.004 0.000 1.040 187 V CB -0.368 31.415 31.823 -0.066 0.000 0.671 187 V HN 0.622 nan 8.190 nan 0.000 0.455 188 V N -1.297 118.595 119.914 -0.037 0.000 3.012 188 V HA 0.867 4.987 4.120 -0.001 0.000 0.307 188 V C -0.763 175.317 176.094 -0.023 0.000 1.166 188 V CA -0.196 62.077 62.300 -0.045 0.000 0.974 188 V CB 1.731 33.510 31.823 -0.073 0.000 1.040 188 V HN 0.288 nan 8.190 nan 0.000 0.428 189 A N 2.564 125.379 122.820 -0.010 0.000 2.520 189 A HA 1.036 5.356 4.320 -0.001 0.000 0.298 189 A C -0.559 177.046 177.584 0.035 0.000 1.051 189 A CA -0.035 52.022 52.037 0.035 0.000 0.690 189 A CB 2.172 21.233 19.000 0.102 0.000 1.281 189 A HN 1.702 nan 8.150 nan 0.000 0.402 190 S N 0.110 115.846 115.700 0.061 0.000 2.567 190 S HA 0.871 5.341 4.470 -0.001 0.000 0.270 190 S C -0.895 173.768 174.600 0.104 0.000 1.152 190 S CA -0.576 57.641 58.200 0.027 0.000 0.835 190 S CB 1.110 64.261 63.200 -0.082 0.000 1.115 190 S HN 1.995 nan 8.310 nan 0.000 0.459 191 F N -0.682 119.278 119.950 0.016 0.000 2.626 191 F HA 0.924 5.450 4.527 -0.001 0.000 0.311 191 F C -0.936 174.756 175.800 -0.180 0.000 1.088 191 F CA -0.781 57.115 58.000 -0.173 0.000 0.949 191 F CB 1.557 40.495 39.000 -0.104 0.000 1.322 191 F HN 0.968 nan 8.300 nan 0.000 0.461 192 E N 1.917 122.074 120.200 -0.071 0.000 2.304 192 E HA 0.724 5.073 4.350 -0.001 0.000 0.277 192 E C -2.194 174.275 176.600 -0.218 0.000 0.898 192 E CA -0.990 55.331 56.400 -0.133 0.000 0.764 192 E CB 2.007 31.600 29.700 -0.177 0.000 1.216 192 E HN 1.231 nan 8.360 nan 0.000 0.419 193 A N 2.938 125.661 122.820 -0.161 0.000 2.386 193 A HA 0.802 5.122 4.320 -0.001 0.000 0.311 193 A C -0.898 176.559 177.584 -0.212 0.000 1.068 193 A CA -0.541 51.422 52.037 -0.124 0.000 0.743 193 A CB 2.209 21.023 19.000 -0.310 0.000 1.258 193 A HN 0.509 nan 8.150 nan 0.000 0.429 194 T N 1.712 116.269 114.554 0.005 0.000 2.933 194 T HA 0.729 5.079 4.350 -0.001 0.000 0.305 194 T C -1.092 173.845 174.700 0.395 0.000 1.092 194 T CA -0.205 61.905 62.100 0.017 0.000 1.008 194 T CB 0.971 69.811 68.868 -0.046 0.000 1.102 194 T HN 1.130 nan 8.240 nan 0.000 0.469 195 F N -0.759 119.310 119.950 0.198 0.000 2.641 195 F HA 0.760 5.286 4.527 -0.001 0.000 0.308 195 F C -0.454 175.492 175.800 0.244 0.000 1.105 195 F CA -1.134 57.036 58.000 0.283 0.000 0.964 195 F CB 1.000 40.145 39.000 0.242 0.000 1.294 195 F HN 0.551 nan 8.300 nan 0.000 0.442 196 T N 0.829 115.618 114.554 0.392 0.000 2.855 196 T HA 0.823 5.172 4.350 -0.001 0.000 0.281 196 T C -0.939 173.952 174.700 0.318 0.000 1.007 196 T CA -0.535 61.651 62.100 0.143 0.000 1.009 196 T CB 1.538 70.450 68.868 0.073 0.000 0.983 196 T HN 0.913 nan 8.240 nan 0.000 0.455 197 F N 0.970 121.052 119.950 0.220 0.000 2.629 197 F HA 0.873 5.400 4.527 -0.000 0.000 0.316 197 F C -1.638 174.291 175.800 0.215 0.000 1.081 197 F CA -2.023 56.125 58.000 0.248 0.000 0.954 197 F CB 1.509 40.699 39.000 0.317 0.000 1.337 197 F HN 0.609 nan 8.300 nan 0.000 0.474 198 L N 3.031 124.486 121.223 0.387 0.000 2.471 198 L HA 0.591 4.931 4.340 -0.001 0.000 0.263 198 L C -1.701 175.376 176.870 0.343 0.000 0.985 198 L CA -0.476 54.541 54.840 0.294 0.000 0.868 198 L CB 1.115 43.281 42.059 0.178 0.000 1.203 198 L HN 0.686 nan 8.230 nan 0.000 0.429 199 I N 4.738 125.563 120.570 0.425 0.000 2.312 199 I HA 0.426 4.595 4.170 -0.001 0.000 0.290 199 I C -0.252 175.991 176.117 0.210 0.000 1.008 199 I CA -0.432 61.061 61.300 0.322 0.000 1.226 199 I CB 1.264 39.497 38.000 0.389 0.000 1.371 199 I HN 0.575 nan 8.210 nan 0.000 0.468 200 K N 4.540 125.028 120.400 0.147 0.000 2.443 200 K HA 0.592 4.911 4.320 -0.001 0.000 0.252 200 K C -1.280 175.368 176.600 0.080 0.000 0.933 200 K CA -0.415 55.930 56.287 0.098 0.000 0.792 200 K CB 2.040 34.591 32.500 0.084 0.000 1.185 200 K HN 0.508 nan 8.250 nan 0.000 0.425 201 S N 3.524 119.261 115.700 0.061 0.000 2.547 201 S HA 0.477 4.947 4.470 -0.001 0.000 0.281 201 S C -2.030 172.594 174.600 0.039 0.000 1.118 201 S CA -1.558 56.676 58.200 0.057 0.000 0.947 201 S CB 1.420 64.660 63.200 0.067 0.000 1.053 201 S HN 0.651 nan 8.310 nan 0.000 0.482 202 P HA 0.097 nan 4.420 nan 0.000 0.221 202 P C -0.213 177.101 177.300 0.023 0.000 1.155 202 P CA 0.540 63.657 63.100 0.028 0.000 0.812 202 P CB -0.283 31.436 31.700 0.030 0.000 0.801 203 D N -0.223 120.203 120.400 0.043 0.000 2.383 203 D HA 0.079 4.719 4.640 -0.001 0.000 0.248 203 D C 1.130 177.411 176.300 -0.031 0.000 1.170 203 D CA -0.552 53.469 54.000 0.036 0.000 0.977 203 D CB 0.022 40.898 40.800 0.127 0.000 1.120 203 D HN -0.155 nan 8.370 nan 0.000 0.481 204 S N -0.809 114.816 115.700 -0.125 0.000 2.383 204 S HA -0.152 4.318 4.470 -0.001 0.000 0.229 204 S C 0.488 174.862 174.600 -0.377 0.000 1.030 204 S CA 0.941 58.959 58.200 -0.305 0.000 1.002 204 S CB -0.556 62.344 63.200 -0.500 0.000 0.829 204 S HN 0.515 nan 8.310 nan 0.000 0.467 205 H N 1.508 120.502 119.070 -0.127 0.000 2.685 205 H HA 0.398 4.954 4.556 -0.001 0.000 0.307 205 H C -2.772 172.525 175.328 -0.052 0.000 1.017 205 H CA -2.654 53.298 56.048 -0.160 0.000 1.237 205 H CB 0.617 30.140 29.762 -0.398 0.000 1.409 205 H HN 0.230 nan 8.280 nan 0.000 0.488 206 P HA 0.428 nan 4.420 nan 0.000 0.277 206 P C -0.699 176.719 177.300 0.196 0.000 1.240 206 P CA -0.376 62.809 63.100 0.142 0.000 0.798 206 P CB 1.766 33.527 31.700 0.101 0.000 0.979 207 A N 1.537 124.449 122.820 0.154 0.000 2.608 207 A HA 0.402 4.721 4.320 -0.001 0.000 0.292 207 A C -0.093 177.541 177.584 0.082 0.000 1.066 207 A CA -0.467 51.647 52.037 0.128 0.000 0.676 207 A CB 0.767 19.742 19.000 -0.041 0.000 1.277 207 A HN 0.459 nan 8.150 nan 0.000 0.413 208 D N -0.156 120.286 120.400 0.069 0.000 2.423 208 D HA 0.405 5.045 4.640 -0.001 0.000 0.212 208 D C 0.791 177.162 176.300 0.119 0.000 1.060 208 D CA 1.585 55.647 54.000 0.102 0.000 0.872 208 D CB 1.304 42.141 40.800 0.061 0.000 1.012 208 D HN 1.325 nan 8.370 nan 0.000 0.503 209 G N 0.545 109.399 108.800 0.090 0.000 2.361 209 G HA2 0.140 4.100 3.960 -0.001 0.000 0.331 209 G HA3 0.140 4.100 3.960 -0.001 0.000 0.331 209 G C -1.652 173.260 174.900 0.020 0.000 1.324 209 G CA -0.905 44.244 45.100 0.083 0.000 0.984 209 G HN 0.021 nan 8.290 nan 0.000 0.586 210 I N 0.249 120.806 120.570 -0.021 0.000 2.785 210 I HA 0.772 4.941 4.170 -0.001 0.000 0.302 210 I C 0.300 176.381 176.117 -0.060 0.000 1.069 210 I CA -0.999 60.257 61.300 -0.073 0.000 1.045 210 I CB 2.236 40.166 38.000 -0.116 0.000 1.236 210 I HN 1.148 nan 8.210 nan 0.000 0.429 211 A N 4.119 126.900 122.820 -0.065 0.000 2.488 211 A HA 0.643 4.962 4.320 -0.001 0.000 0.298 211 A C -1.493 176.114 177.584 0.037 0.000 1.044 211 A CA -0.385 51.662 52.037 0.017 0.000 0.693 211 A CB 1.301 20.304 19.000 0.006 0.000 1.272 211 A HN 0.555 nan 8.150 nan 0.000 0.402 212 F N 3.708 123.664 119.950 0.010 0.000 2.404 212 F HA 0.748 5.275 4.527 -0.000 0.000 0.345 212 F C -0.735 175.139 175.800 0.123 0.000 1.110 212 F CA -1.176 56.806 58.000 -0.030 0.000 1.130 212 F CB 0.592 39.672 39.000 0.133 0.000 1.129 212 F HN 0.584 nan 8.300 nan 0.000 0.500 213 F N 5.268 124.684 119.950 -0.889 0.000 2.620 213 F HA 0.833 5.360 4.527 -0.000 0.000 0.320 213 F C -1.892 173.470 175.800 -0.730 0.000 1.069 213 F CA -1.765 55.851 58.000 -0.641 0.000 0.953 213 F CB 1.181 39.954 39.000 -0.379 0.000 1.322 213 F HN 0.274 nan 8.300 nan 0.000 0.479 214 I N 2.320 122.716 120.570 -0.290 0.000 2.498 214 I HA 0.613 4.783 4.170 -0.001 0.000 0.290 214 I C -0.716 175.413 176.117 0.019 0.000 1.032 214 I CA -0.518 60.618 61.300 -0.273 0.000 1.073 214 I CB 2.201 40.083 38.000 -0.196 0.000 1.251 214 I HN 0.927 nan 8.210 nan 0.000 0.426 215 S N 3.953 119.672 115.700 0.033 0.000 2.720 215 S HA 0.520 4.990 4.470 -0.001 0.000 0.287 215 S C -0.980 173.663 174.600 0.071 0.000 1.168 215 S CA -1.120 57.148 58.200 0.114 0.000 0.832 215 S CB 1.514 64.855 63.200 0.235 0.000 1.166 215 S HN 0.639 nan 8.310 nan 0.000 0.493 216 N N 0.352 119.095 118.700 0.071 0.000 2.453 216 N HA 0.130 4.869 4.740 -0.001 0.000 0.253 216 N C 1.194 176.729 175.510 0.042 0.000 1.252 216 N CA -0.444 52.643 53.050 0.062 0.000 0.917 216 N CB 0.279 38.798 38.487 0.053 0.000 1.117 216 N HN 0.698 nan 8.380 nan 0.000 0.442 217 I N -0.039 120.553 120.570 0.037 0.000 2.185 217 I HA -0.325 3.845 4.170 -0.001 0.000 0.246 217 I C 1.341 177.441 176.117 -0.028 0.000 1.088 217 I CA 1.806 63.109 61.300 0.004 0.000 1.347 217 I CB -0.377 37.621 38.000 -0.004 0.000 1.041 217 I HN 0.650 nan 8.210 nan 0.000 0.415 218 D N 0.082 120.468 120.400 -0.024 0.000 2.370 218 D HA -0.004 4.635 4.640 -0.001 0.000 0.230 218 D C 0.697 176.980 176.300 -0.029 0.000 1.143 218 D CA -0.034 53.943 54.000 -0.039 0.000 0.834 218 D CB -0.104 40.673 40.800 -0.038 0.000 0.944 218 D HN 0.056 nan 8.370 nan 0.000 0.504 219 S N -0.015 115.680 115.700 -0.009 0.000 2.552 219 S HA 0.194 4.664 4.470 -0.001 0.000 0.289 219 S C -0.121 174.459 174.600 -0.034 0.000 1.304 219 S CA -0.180 58.013 58.200 -0.011 0.000 1.063 219 S CB 0.565 63.789 63.200 0.041 0.000 0.848 219 S HN 0.299 nan 8.310 nan 0.000 0.499 220 S N 3.360 119.020 115.700 -0.066 0.000 2.595 220 S HA 0.540 5.010 4.470 -0.001 0.000 0.281 220 S C -0.513 174.016 174.600 -0.118 0.000 1.117 220 S CA -0.911 57.242 58.200 -0.078 0.000 0.873 220 S CB 0.693 63.855 63.200 -0.063 0.000 1.108 220 S HN 0.716 nan 8.310 nan 0.000 0.477 221 I N 3.837 124.333 120.570 -0.122 0.000 2.664 221 I HA 0.154 4.324 4.170 -0.001 0.000 0.284 221 I C -2.027 174.020 176.117 -0.116 0.000 1.154 221 I CA -1.256 59.955 61.300 -0.148 0.000 1.402 221 I CB 0.224 38.150 38.000 -0.124 0.000 1.395 221 I HN 0.451 nan 8.210 nan 0.000 0.545 222 P HA 0.039 nan 4.420 nan 0.000 0.271 222 P C -0.359 176.901 177.300 -0.066 0.000 1.220 222 P CA -0.361 62.689 63.100 -0.083 0.000 0.768 222 P CB 0.474 32.128 31.700 -0.078 0.000 0.848 223 S N 2.091 117.761 115.700 -0.049 0.000 2.558 223 S HA 0.284 4.754 4.470 -0.001 0.000 0.293 223 S C 1.323 175.902 174.600 -0.035 0.000 1.292 223 S CA 0.209 58.385 58.200 -0.041 0.000 1.063 223 S CB -0.532 62.648 63.200 -0.033 0.000 0.831 223 S HN 1.022 nan 8.310 nan 0.000 0.499 224 G N 1.993 110.771 108.800 -0.036 0.000 2.143 224 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.248 224 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.248 224 G C 0.491 175.375 174.900 -0.028 0.000 0.991 224 G CA 0.322 45.404 45.100 -0.029 0.000 0.689 224 G HN 1.849 nan 8.290 nan 0.000 0.522 225 S N 0.096 115.771 115.700 -0.041 0.000 2.743 225 S HA 0.397 4.866 4.470 -0.001 0.000 0.230 225 S C 1.147 175.721 174.600 -0.043 0.000 0.950 225 S CA 0.744 58.920 58.200 -0.040 0.000 0.976 225 S CB -0.173 62.983 63.200 -0.073 0.000 0.779 225 S HN 1.352 nan 8.310 nan 0.000 0.487 226 T N -1.336 113.195 114.554 -0.039 0.000 2.701 226 T HA 0.585 4.935 4.350 -0.001 0.000 0.303 226 T C 1.327 176.012 174.700 -0.025 0.000 1.030 226 T CA -0.044 62.032 62.100 -0.040 0.000 1.010 226 T CB 0.011 68.854 68.868 -0.042 0.000 1.007 226 T HN 1.108 nan 8.240 nan 0.000 0.532 227 G N 2.082 110.866 108.800 -0.027 0.000 2.583 227 G HA2 -0.413 3.547 3.960 -0.001 0.000 0.292 227 G HA3 -0.413 3.547 3.960 -0.001 0.000 0.292 227 G C 0.874 175.786 174.900 0.020 0.000 1.203 227 G CA 1.069 46.158 45.100 -0.018 0.000 0.987 227 G HN 1.226 nan 8.290 nan 0.000 0.554 228 R N 0.381 120.908 120.500 0.046 0.000 2.154 228 R HA 0.028 4.368 4.340 -0.001 0.000 0.248 228 R C 2.505 178.863 176.300 0.096 0.000 1.155 228 R CA 2.260 58.414 56.100 0.090 0.000 0.979 228 R CB -0.627 29.729 30.300 0.093 0.000 0.869 228 R HN 0.505 nan 8.270 nan 0.000 0.452 229 L N 1.266 122.537 121.223 0.080 0.000 2.610 229 L HA 0.136 4.476 4.340 -0.001 0.000 0.232 229 L C 0.634 177.551 176.870 0.079 0.000 1.149 229 L CA 0.148 55.064 54.840 0.127 0.000 0.872 229 L CB -0.422 41.697 42.059 0.100 0.000 0.992 229 L HN 0.246 nan 8.230 nan 0.000 0.447 230 L N 0.598 121.835 121.223 0.025 0.000 3.970 230 L HA -0.322 4.018 4.340 -0.001 0.000 0.425 230 L C 1.250 178.031 176.870 -0.149 0.000 1.162 230 L CA 0.447 55.264 54.840 -0.039 0.000 0.968 230 L CB -2.365 39.691 42.059 -0.006 0.000 1.896 230 L HN 0.586 nan 8.230 nan 0.000 1.006 231 G N -1.298 107.407 108.800 -0.159 0.000 2.155 231 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.257 231 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.257 231 G C 0.645 175.299 174.900 -0.409 0.000 0.983 231 G CA 0.624 45.581 45.100 -0.237 0.000 0.676 231 G HN 0.451 nan 8.290 nan 0.000 0.528 232 L N -2.251 118.670 121.223 -0.505 0.000 2.547 232 L HA 0.476 4.815 4.340 -0.001 0.000 0.218 232 L C 0.689 177.011 176.870 -0.913 0.000 1.048 232 L CA 0.077 54.377 54.840 -0.899 0.000 0.859 232 L CB 0.175 41.466 42.059 -1.280 0.000 1.128 232 L HN 0.112 nan 8.230 nan 0.000 0.483 233 F N 0.323 120.193 119.950 -0.134 0.000 2.492 233 F HA 0.393 4.920 4.527 -0.001 0.000 0.327 233 F C -1.545 174.211 175.800 -0.074 0.000 1.079 233 F CA -2.317 55.628 58.000 -0.092 0.000 0.967 233 F CB 0.420 39.381 39.000 -0.066 0.000 1.169 233 F HN -0.280 nan 8.300 nan 0.000 0.472 234 P HA -0.017 nan 4.420 nan 0.000 0.224 234 P C -0.619 176.713 177.300 0.054 0.000 1.157 234 P CA 1.111 64.242 63.100 0.051 0.000 0.799 234 P CB 0.261 31.981 31.700 0.033 0.000 0.809 235 D N -2.090 118.355 120.400 0.075 0.000 2.664 235 D HA 0.457 5.097 4.640 -0.001 0.000 0.292 235 D C -0.258 176.052 176.300 0.016 0.000 1.214 235 D CA -0.978 53.044 54.000 0.035 0.000 0.932 235 D CB 0.039 40.847 40.800 0.013 0.000 1.420 235 D HN -0.157 nan 8.370 nan 0.000 0.471 236 A N -0.388 122.424 122.820 -0.013 0.000 2.415 236 A HA 0.243 4.562 4.320 -0.001 0.000 0.248 236 A C 0.171 177.707 177.584 -0.079 0.000 1.299 236 A CA -0.403 51.606 52.037 -0.047 0.000 0.899 236 A CB -1.365 17.620 19.000 -0.025 0.000 0.997 236 A HN 0.478 nan 8.150 nan 0.000 0.506 237 N N 0.000 118.656 118.700 -0.074 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 237 N CA 0.000 53.005 53.050 -0.075 0.000 0.885 237 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667