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 2q0q_1_G DATA FIRST_RESID 2 DATA SEQUENCE AKRILCFGDS LTWGWVPVED GAPTERFAPD VRWTGVLAQQ LGADFEVIEE DATA SEQUENCE GLSARTTNID DPTDPRLNGA SYLPSCLATH LPLDLVIIXL GTNDTKAYFR DATA SEQUENCE RTPLDIALGX SVLVTQVLTS AGGVGTTYPA PKVLVVSPPP LAPXPHPWFQ DATA SEQUENCE LIFEGGEQKT TELARVYSAL ASFXKVPFFD AGSVISTDGV DGIHFTEANN DATA SEQUENCE RDLGVALAEQ VRSLL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.481 177.584 -0.171 0.000 1.274 2 A CA 0.000 51.945 52.037 -0.154 0.000 0.836 2 A CB 0.000 18.945 19.000 -0.091 0.000 0.831 3 K N 1.133 121.360 120.400 -0.289 0.000 2.276 3 K HA 0.432 4.752 4.320 0.000 0.000 0.283 3 K C -0.453 176.140 176.600 -0.012 0.000 1.044 3 K CA -0.203 55.976 56.287 -0.180 0.000 0.944 3 K CB 0.951 33.282 32.500 -0.281 0.000 1.012 3 K HN 0.578 nan 8.250 nan 0.000 0.472 4 R N 3.190 123.695 120.500 0.009 0.000 2.295 4 R HA 0.378 4.718 4.340 0.000 0.000 0.324 4 R C -0.392 175.944 176.300 0.060 0.000 0.968 4 R CA -0.746 55.371 56.100 0.028 0.000 0.837 4 R CB 0.856 31.145 30.300 -0.019 0.000 1.133 4 R HN 0.371 nan 8.270 nan 0.000 0.450 5 I N 5.005 125.623 120.570 0.080 0.000 2.382 5 I HA 0.194 4.364 4.170 0.000 0.000 0.285 5 I C -0.378 175.770 176.117 0.052 0.000 1.007 5 I CA -1.030 60.320 61.300 0.083 0.000 1.142 5 I CB 1.143 39.206 38.000 0.105 0.000 1.289 5 I HN 0.426 nan 8.210 nan 0.000 0.453 6 L N 7.325 128.581 121.223 0.056 0.000 2.265 6 L HA 0.430 4.770 4.340 0.000 0.000 0.288 6 L C -0.450 176.503 176.870 0.139 0.000 1.058 6 L CA 0.241 55.117 54.840 0.059 0.000 0.809 6 L CB 0.914 43.013 42.059 0.067 0.000 1.179 6 L HN 0.637 nan 8.230 nan 0.000 0.429 7 C N 5.991 125.376 119.300 0.142 0.000 2.225 7 C HA 0.366 4.826 4.460 0.000 0.000 0.323 7 C C -0.233 174.917 174.990 0.267 0.000 1.164 7 C CA -0.751 58.397 59.018 0.217 0.000 1.565 7 C CB -1.143 26.654 27.740 0.096 0.000 2.124 7 C HN 0.665 nan 8.230 nan 0.000 0.461 8 F N 3.183 123.229 119.950 0.159 0.000 2.385 8 F HA 0.721 5.248 4.527 0.000 0.000 0.360 8 F C 0.579 176.483 175.800 0.172 0.000 1.122 8 F CA 0.352 58.442 58.000 0.151 0.000 1.090 8 F CB 0.584 39.670 39.000 0.144 0.000 1.150 8 F HN 0.684 nan 8.300 nan 0.000 0.472 9 G N 4.155 112.798 108.800 -0.262 0.000 2.650 9 G HA2 0.414 4.374 3.960 0.000 0.000 0.310 9 G HA3 0.414 4.374 3.960 0.000 0.000 0.310 9 G C -1.717 173.075 174.900 -0.180 0.000 1.270 9 G CA -0.455 44.578 45.100 -0.110 0.000 0.810 9 G HN 0.536 nan 8.290 nan 0.000 0.493 10 D N -1.790 118.598 120.400 -0.021 0.000 2.636 10 D HA 0.410 5.050 4.640 0.000 0.000 0.236 10 D C 1.988 178.349 176.300 0.101 0.000 1.176 10 D CA 0.737 54.727 54.000 -0.016 0.000 1.081 10 D CB -0.095 40.698 40.800 -0.012 0.000 1.213 10 D HN 0.568 nan 8.370 nan 0.000 0.633 11 S N -0.703 115.073 115.700 0.128 0.000 2.400 11 S HA -0.175 4.295 4.470 0.000 0.000 0.232 11 S C 2.043 176.835 174.600 0.320 0.000 1.025 11 S CA 0.947 59.326 58.200 0.297 0.000 0.993 11 S CB -1.012 62.330 63.200 0.236 0.000 0.808 11 S HN 0.476 nan 8.310 nan 0.000 0.478 12 L N 0.924 122.230 121.223 0.138 0.000 2.141 12 L HA -0.052 4.288 4.340 0.000 0.000 0.209 12 L C 2.773 179.830 176.870 0.312 0.000 1.094 12 L CA 1.437 56.269 54.840 -0.012 0.000 0.763 12 L CB -1.103 40.773 42.059 -0.306 0.000 0.908 12 L HN 0.374 nan 8.230 nan 0.000 0.437 13 T N -1.793 112.946 114.554 0.307 0.000 2.939 13 T HA -0.145 4.205 4.350 0.000 0.000 0.254 13 T C 1.366 176.071 174.700 0.010 0.000 1.041 13 T CA 0.549 62.747 62.100 0.164 0.000 1.142 13 T CB -0.237 68.744 68.868 0.188 0.000 0.874 13 T HN 0.423 nan 8.240 nan 0.000 0.452 14 W N 2.075 123.361 121.300 -0.023 0.000 2.335 14 W HA 0.042 4.702 4.660 0.000 0.000 0.311 14 W C 1.292 177.830 176.519 0.031 0.000 1.213 14 W CA 1.690 59.029 57.345 -0.009 0.000 1.274 14 W CB -0.318 29.168 29.460 0.043 0.000 1.148 14 W HN 0.375 nan 8.180 nan 0.000 0.498 15 G N -1.142 107.777 108.800 0.198 0.000 2.618 15 G HA2 -0.228 3.733 3.960 0.000 0.000 0.180 15 G HA3 -0.228 3.733 3.960 0.000 0.000 0.180 15 G C -0.518 174.494 174.900 0.187 0.000 1.092 15 G CA -0.453 44.752 45.100 0.176 0.000 0.856 15 G HN 0.296 nan 8.290 nan 0.000 0.496 16 W N 1.898 123.324 121.300 0.210 0.000 2.381 16 W HA 0.468 5.128 4.660 0.000 0.000 0.321 16 W C -0.114 176.259 176.519 -0.244 0.000 1.407 16 W CA -0.306 57.072 57.345 0.054 0.000 1.274 16 W CB 0.980 30.330 29.460 -0.182 0.000 1.310 16 W HN 0.216 nan 8.180 nan 0.000 0.551 17 V N 10.492 130.085 119.914 -0.536 0.000 2.439 17 V HA 0.037 4.157 4.120 0.000 0.000 0.271 17 V C -1.446 174.559 176.094 -0.147 0.000 1.040 17 V CA -1.358 60.544 62.300 -0.664 0.000 1.002 17 V CB 0.499 31.839 31.823 -0.805 0.000 1.000 17 V HN 0.379 nan 8.190 nan 0.000 0.477 18 P HA 0.191 nan 4.420 nan 0.000 0.268 18 P C -0.650 176.785 177.300 0.226 0.000 1.204 18 P CA 0.219 63.542 63.100 0.371 0.000 0.768 18 P CB 0.995 32.923 31.700 0.379 0.000 0.842 19 V N -0.064 120.023 119.914 0.289 0.000 2.876 19 V HA 0.379 4.499 4.120 0.000 0.000 0.312 19 V C 1.293 177.542 176.094 0.257 0.000 1.085 19 V CA -0.741 61.676 62.300 0.195 0.000 0.945 19 V CB 2.134 34.023 31.823 0.110 0.000 1.017 19 V HN 0.313 nan 8.190 nan 0.000 0.428 20 E N 2.181 122.500 120.200 0.198 0.000 2.118 20 E HA -0.195 4.155 4.350 0.000 0.000 0.195 20 E C 1.206 177.975 176.600 0.282 0.000 0.992 20 E CA 2.104 58.633 56.400 0.216 0.000 0.804 20 E CB 0.004 29.793 29.700 0.147 0.000 0.741 20 E HN 1.091 nan 8.360 nan 0.000 0.458 21 D N -1.112 119.435 120.400 0.244 0.000 2.325 21 D HA 0.091 4.731 4.640 0.000 0.000 0.234 21 D C 1.266 177.702 176.300 0.227 0.000 1.122 21 D CA 0.712 54.883 54.000 0.284 0.000 0.850 21 D CB 0.212 41.109 40.800 0.163 0.000 0.921 21 D HN 0.175 nan 8.370 nan 0.000 0.513 22 G N 0.012 108.955 108.800 0.237 0.000 4.526 22 G HA2 -0.092 3.868 3.960 0.000 0.000 0.217 22 G HA3 -0.092 3.868 3.960 0.000 0.000 0.217 22 G C 0.399 175.439 174.900 0.234 0.000 1.428 22 G CA 0.578 45.689 45.100 0.020 0.000 0.928 22 G HN 1.267 nan 8.290 nan 0.000 0.639 23 A N 0.414 123.276 122.820 0.069 0.000 2.612 23 A HA 0.828 5.148 4.320 0.000 0.000 0.293 23 A C -2.761 174.823 177.584 -0.000 0.000 1.075 23 A CA 0.130 52.236 52.037 0.115 0.000 0.680 23 A CB 1.230 20.350 19.000 0.200 0.000 1.279 23 A HN 0.832 nan 8.150 nan 0.000 0.411 24 P HA 0.727 nan 4.420 nan 0.000 0.281 24 P C -0.311 176.854 177.300 -0.226 0.000 1.281 24 P CA -0.069 62.960 63.100 -0.119 0.000 0.811 24 P CB 1.796 33.433 31.700 -0.104 0.000 1.154 25 T N -1.494 112.805 114.554 -0.424 0.000 2.618 25 T HA 0.495 4.845 4.350 0.000 0.000 0.293 25 T C -1.357 173.118 174.700 -0.376 0.000 1.093 25 T CA -0.348 61.457 62.100 -0.491 0.000 1.061 25 T CB 1.189 69.531 68.868 -0.877 0.000 1.498 25 T HN 0.429 nan 8.240 nan 0.000 0.494 26 E N 0.112 120.096 120.200 -0.359 0.000 2.431 26 E HA 0.603 4.953 4.350 0.000 0.000 0.268 26 E C -1.121 175.271 176.600 -0.347 0.000 0.953 26 E CA -0.799 55.468 56.400 -0.221 0.000 0.810 26 E CB 1.117 30.700 29.700 -0.194 0.000 1.369 26 E HN 0.444 nan 8.360 nan 0.000 0.440 27 R N 0.639 120.875 120.500 -0.440 0.000 2.349 27 R HA 0.325 4.665 4.340 0.000 0.000 0.299 27 R C -0.690 175.342 176.300 -0.447 0.000 1.027 27 R CA -0.514 55.116 56.100 -0.783 0.000 0.958 27 R CB 0.340 30.038 30.300 -1.003 0.000 1.047 27 R HN 0.347 nan 8.270 nan 0.000 0.468 28 F N 2.230 121.977 119.950 -0.338 0.000 2.629 28 F HA 0.025 4.552 4.527 0.000 0.000 0.369 28 F C 1.136 176.811 175.800 -0.207 0.000 1.125 28 F CA 0.608 58.493 58.000 -0.191 0.000 1.330 28 F CB 0.309 39.242 39.000 -0.110 0.000 1.071 28 F HN 0.605 nan 8.300 nan 0.000 0.595 29 A N 6.268 129.147 122.820 0.099 0.000 2.547 29 A HA 0.134 4.454 4.320 0.000 0.000 0.233 29 A C -1.283 176.282 177.584 -0.032 0.000 1.067 29 A CA -0.907 51.132 52.037 0.002 0.000 0.763 29 A CB -0.467 18.545 19.000 0.020 0.000 1.007 29 A HN 0.603 nan 8.150 nan 0.000 0.506 30 P HA -0.192 nan 4.420 nan 0.000 0.218 30 P C 0.307 177.569 177.300 -0.063 0.000 1.146 30 P CA 1.927 64.981 63.100 -0.076 0.000 0.813 30 P CB -0.248 31.414 31.700 -0.064 0.000 0.778 31 D N -1.772 118.603 120.400 -0.041 0.000 2.340 31 D HA 0.003 4.643 4.640 0.000 0.000 0.220 31 D C 1.428 177.704 176.300 -0.040 0.000 1.039 31 D CA 0.042 54.021 54.000 -0.035 0.000 0.866 31 D CB -0.354 40.432 40.800 -0.023 0.000 0.913 31 D HN 0.035 nan 8.370 nan 0.000 0.523 32 V N 0.306 120.192 119.914 -0.047 0.000 2.908 32 V HA 0.064 4.184 4.120 0.000 0.000 0.240 32 V C 1.194 177.192 176.094 -0.160 0.000 1.117 32 V CA -0.041 62.206 62.300 -0.087 0.000 1.133 32 V CB -0.302 31.493 31.823 -0.046 0.000 0.857 32 V HN 0.226 nan 8.190 nan 0.000 0.478 33 R N 1.854 122.285 120.500 -0.115 0.000 2.756 33 R HA -0.076 4.264 4.340 0.000 0.000 0.264 33 R C 1.363 177.616 176.300 -0.079 0.000 1.026 33 R CA 0.321 56.349 56.100 -0.120 0.000 1.121 33 R CB 0.187 30.414 30.300 -0.121 0.000 0.999 33 R HN 0.658 nan 8.270 nan 0.000 0.449 34 W N 2.260 123.556 121.300 -0.008 0.000 2.425 34 W HA -0.168 4.492 4.660 0.000 0.000 0.277 34 W C 1.043 177.559 176.519 -0.004 0.000 1.231 34 W CA 1.101 58.444 57.345 -0.003 0.000 1.248 34 W CB -1.051 28.441 29.460 0.053 0.000 1.117 34 W HN 0.734 nan 8.180 nan 0.000 0.568 35 T N -0.848 113.333 114.554 -0.621 0.000 2.788 35 T HA -0.050 4.300 4.350 0.000 0.000 0.268 35 T C 2.133 176.725 174.700 -0.181 0.000 1.044 35 T CA 1.785 63.566 62.100 -0.533 0.000 1.139 35 T CB -1.143 67.310 68.868 -0.693 0.000 0.867 35 T HN 0.201 nan 8.240 nan 0.000 0.454 36 G N 0.969 109.679 108.800 -0.151 0.000 2.394 36 G HA2 -0.059 3.901 3.960 0.000 0.000 0.215 36 G HA3 -0.059 3.901 3.960 0.000 0.000 0.215 36 G C 1.651 176.533 174.900 -0.031 0.000 1.165 36 G CA 0.712 45.764 45.100 -0.080 0.000 0.784 36 G HN 0.467 nan 8.290 nan 0.000 0.535 37 V N 0.891 120.804 119.914 -0.002 0.000 2.392 37 V HA -0.155 3.965 4.120 0.000 0.000 0.249 37 V C 2.696 178.805 176.094 0.025 0.000 1.059 37 V CA 1.624 63.934 62.300 0.018 0.000 1.051 37 V CB -0.475 31.373 31.823 0.042 0.000 0.658 37 V HN 0.346 nan 8.190 nan 0.000 0.455 38 L N 0.982 122.247 121.223 0.070 0.000 2.012 38 L HA -0.133 4.207 4.340 0.000 0.000 0.210 38 L C 2.466 179.327 176.870 -0.014 0.000 1.073 38 L CA 2.499 57.369 54.840 0.049 0.000 0.748 38 L CB -1.009 41.141 42.059 0.152 0.000 0.891 38 L HN 0.224 nan 8.230 nan 0.000 0.431 39 A N -1.234 121.581 122.820 -0.008 0.000 1.902 39 A HA -0.264 4.056 4.320 0.000 0.000 0.217 39 A C 2.181 179.763 177.584 -0.003 0.000 1.181 39 A CA 1.824 53.858 52.037 -0.005 0.000 0.623 39 A CB -0.628 18.366 19.000 -0.009 0.000 0.818 39 A HN 0.661 nan 8.150 nan 0.000 0.443 40 Q N -0.873 118.922 119.800 -0.009 0.000 2.030 40 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 40 Q C 2.389 178.381 176.000 -0.013 0.000 0.986 40 Q CA 1.718 57.517 55.803 -0.007 0.000 0.843 40 Q CB -0.214 28.517 28.738 -0.012 0.000 0.904 40 Q HN 0.618 nan 8.270 nan 0.000 0.420 41 Q N 0.141 119.923 119.800 -0.030 0.000 2.119 41 Q HA -0.086 4.254 4.340 0.000 0.000 0.201 41 Q C 2.180 178.137 176.000 -0.073 0.000 0.972 41 Q CA 1.051 56.824 55.803 -0.049 0.000 0.847 41 Q CB -0.058 28.642 28.738 -0.063 0.000 0.903 41 Q HN 0.434 nan 8.270 nan 0.000 0.433 42 L N -0.713 120.447 121.223 -0.106 0.000 2.131 42 L HA 0.003 4.343 4.340 0.000 0.000 0.206 42 L C 1.259 178.164 176.870 0.058 0.000 1.087 42 L CA 0.772 55.502 54.840 -0.184 0.000 0.767 42 L CB -0.494 41.331 42.059 -0.391 0.000 0.917 42 L HN 0.332 nan 8.230 nan 0.000 0.441 43 G N -0.946 107.902 108.800 0.081 0.000 2.725 43 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 43 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 43 G C 0.472 175.469 174.900 0.161 0.000 1.357 43 G CA -0.159 45.006 45.100 0.109 0.000 0.866 43 G HN 0.279 nan 8.290 nan 0.000 0.548 44 A N -1.164 121.717 122.820 0.102 0.000 2.168 44 A HA 0.207 4.527 4.320 0.000 0.000 0.215 44 A C 1.781 179.388 177.584 0.037 0.000 1.152 44 A CA 2.120 54.196 52.037 0.065 0.000 0.716 44 A CB -0.243 18.777 19.000 0.032 0.000 0.794 44 A HN 0.610 nan 8.150 nan 0.000 0.465 45 D N -1.161 119.268 120.400 0.047 0.000 2.371 45 D HA 0.117 4.757 4.640 0.000 0.000 0.221 45 D C -0.307 175.735 176.300 -0.429 0.000 0.986 45 D CA 0.728 54.628 54.000 -0.168 0.000 0.899 45 D CB -0.022 40.648 40.800 -0.216 0.000 0.902 45 D HN 0.460 nan 8.370 nan 0.000 0.530 46 F N -0.184 119.760 119.950 -0.009 0.000 2.593 46 F HA 0.358 4.885 4.527 0.000 0.000 0.320 46 F C 0.275 176.067 175.800 -0.012 0.000 1.060 46 F CA -1.115 56.879 58.000 -0.010 0.000 0.940 46 F CB 2.126 41.122 39.000 -0.008 0.000 1.268 46 F HN -0.427 nan 8.300 nan 0.000 0.475 47 E N 1.532 121.834 120.200 0.170 0.000 2.241 47 E HA 0.562 4.912 4.350 0.000 0.000 0.263 47 E C -1.914 174.730 176.600 0.074 0.000 0.882 47 E CA -0.561 55.891 56.400 0.086 0.000 0.769 47 E CB 2.167 31.887 29.700 0.033 0.000 1.185 47 E HN 0.431 nan 8.360 nan 0.000 0.415 48 V N 5.807 125.746 119.914 0.042 0.000 2.481 48 V HA 0.411 4.531 4.120 0.000 0.000 0.286 48 V C 0.019 176.092 176.094 -0.034 0.000 1.042 48 V CA -0.487 61.819 62.300 0.010 0.000 0.928 48 V CB 1.356 33.176 31.823 -0.005 0.000 0.986 48 V HN 0.607 nan 8.190 nan 0.000 0.462 49 I N 4.015 124.550 120.570 -0.058 0.000 2.389 49 I HA 0.366 4.536 4.170 0.000 0.000 0.288 49 I C 0.058 176.123 176.117 -0.088 0.000 0.999 49 I CA -0.267 60.961 61.300 -0.120 0.000 1.129 49 I CB 1.574 39.419 38.000 -0.259 0.000 1.288 49 I HN 0.601 nan 8.210 nan 0.000 0.444 50 E N 6.715 126.872 120.200 -0.072 0.000 2.044 50 E HA 0.212 4.562 4.350 0.000 0.000 0.282 50 E C -0.661 175.963 176.600 0.040 0.000 1.031 50 E CA -0.239 56.131 56.400 -0.050 0.000 0.824 50 E CB 0.806 30.458 29.700 -0.080 0.000 1.076 50 E HN 0.382 nan 8.360 nan 0.000 0.395 51 E N 2.489 122.742 120.200 0.089 0.000 3.406 51 E HA 0.203 4.553 4.350 0.000 0.000 0.210 51 E C -0.433 176.186 176.600 0.031 0.000 1.167 51 E CA -0.336 56.165 56.400 0.168 0.000 1.132 51 E CB 1.264 31.200 29.700 0.393 0.000 1.309 51 E HN 0.527 nan 8.360 nan 0.000 0.424 52 G N 1.314 110.141 108.800 0.046 0.000 2.368 52 G HA2 0.483 4.444 3.960 0.000 0.000 0.320 52 G HA3 0.483 4.444 3.960 0.000 0.000 0.320 52 G C -0.952 173.966 174.900 0.030 0.000 1.158 52 G CA -0.476 44.640 45.100 0.027 0.000 0.912 52 G HN 0.179 nan 8.290 nan 0.000 0.456 53 L N 2.481 123.621 121.223 -0.140 0.000 2.343 53 L HA 0.565 4.905 4.340 0.000 0.000 0.278 53 L C 0.344 177.115 176.870 -0.165 0.000 0.996 53 L CA -0.500 54.212 54.840 -0.214 0.000 0.831 53 L CB 1.570 43.451 42.059 -0.296 0.000 1.232 53 L HN 0.402 nan 8.230 nan 0.000 0.413 54 S N 4.134 119.708 115.700 -0.211 0.000 2.558 54 S HA 0.398 4.868 4.470 0.000 0.000 0.291 54 S C 1.204 175.769 174.600 -0.059 0.000 1.306 54 S CA 0.466 58.616 58.200 -0.084 0.000 1.056 54 S CB 0.601 63.773 63.200 -0.048 0.000 0.836 54 S HN 1.597 nan 8.310 nan 0.000 0.504 55 A N 1.631 124.444 122.820 -0.013 0.000 3.396 55 A HA -0.234 4.086 4.320 0.000 0.000 0.267 55 A C 0.720 178.319 177.584 0.026 0.000 1.139 55 A CA 1.313 53.368 52.037 0.031 0.000 1.115 55 A CB -1.815 17.222 19.000 0.063 0.000 1.133 55 A HN 0.804 nan 8.150 nan 0.000 0.920 56 R N 1.066 121.544 120.500 -0.035 0.000 2.570 56 R HA 0.374 4.714 4.340 0.000 0.000 0.277 56 R C 0.803 177.077 176.300 -0.044 0.000 1.039 56 R CA 0.949 57.010 56.100 -0.064 0.000 1.065 56 R CB 0.294 30.497 30.300 -0.163 0.000 0.964 56 R HN 0.744 nan 8.270 nan 0.000 0.428 57 T N -0.083 114.437 114.554 -0.057 0.000 2.923 57 T HA 0.177 4.527 4.350 0.000 0.000 0.281 57 T C 1.500 176.170 174.700 -0.049 0.000 0.995 57 T CA -0.184 61.849 62.100 -0.110 0.000 0.985 57 T CB 1.510 70.203 68.868 -0.292 0.000 1.114 57 T HN 0.709 nan 8.240 nan 0.000 0.548 58 T N -0.249 114.277 114.554 -0.046 0.000 2.614 58 T HA -0.093 4.257 4.350 0.000 0.000 0.263 58 T C 1.107 175.825 174.700 0.030 0.000 1.055 58 T CA 1.529 63.644 62.100 0.025 0.000 1.162 58 T CB -0.574 68.306 68.868 0.020 0.000 0.863 58 T HN 0.908 nan 8.240 nan 0.000 0.414 59 N N 0.224 118.906 118.700 -0.030 0.000 2.423 59 N HA 0.203 4.943 4.740 0.000 0.000 0.262 59 N C -0.952 174.530 175.510 -0.046 0.000 1.467 59 N CA -0.501 52.543 53.050 -0.009 0.000 0.847 59 N CB -0.527 37.964 38.487 0.007 0.000 1.394 59 N HN 0.654 nan 8.380 nan 0.000 0.495 60 I N 0.514 121.012 120.570 -0.120 0.000 2.465 60 I HA 0.381 4.551 4.170 0.000 0.000 0.291 60 I C -1.064 175.020 176.117 -0.054 0.000 1.014 60 I CA -0.471 60.750 61.300 -0.132 0.000 1.093 60 I CB 1.469 39.288 38.000 -0.301 0.000 1.267 60 I HN -0.134 nan 8.210 nan 0.000 0.431 61 D N 6.446 126.883 120.400 0.062 0.000 2.458 61 D HA 0.006 4.646 4.640 0.000 0.000 0.243 61 D C -0.416 176.060 176.300 0.294 0.000 1.146 61 D CA 0.510 54.591 54.000 0.136 0.000 0.877 61 D CB 0.716 41.586 40.800 0.118 0.000 1.176 61 D HN 0.429 nan 8.370 nan 0.000 0.461 62 D N 2.819 123.405 120.400 0.311 0.000 2.277 62 D HA 0.084 4.724 4.640 0.000 0.000 0.249 62 D C -1.599 174.829 176.300 0.214 0.000 1.134 62 D CA -1.827 52.434 54.000 0.435 0.000 0.863 62 D CB 1.707 42.753 40.800 0.409 0.000 1.143 62 D HN 0.067 nan 8.370 nan 0.000 0.458 63 P HA -0.076 nan 4.420 nan 0.000 0.230 63 P C 1.045 178.336 177.300 -0.016 0.000 1.158 63 P CA 0.844 63.966 63.100 0.036 0.000 0.769 63 P CB 0.068 31.754 31.700 -0.023 0.000 0.807 64 T N -5.399 109.135 114.554 -0.033 0.000 3.065 64 T HA 0.114 4.465 4.350 0.000 0.000 0.252 64 T C 0.292 174.994 174.700 0.003 0.000 1.099 64 T CA 0.031 62.106 62.100 -0.043 0.000 1.063 64 T CB -0.073 68.748 68.868 -0.078 0.000 0.948 64 T HN -0.079 nan 8.240 nan 0.000 0.506 65 D N 1.025 121.449 120.400 0.039 0.000 2.688 65 D HA 0.238 4.878 4.640 0.000 0.000 0.210 65 D C -2.558 173.779 176.300 0.061 0.000 1.333 65 D CA -1.621 52.405 54.000 0.044 0.000 0.920 65 D CB 2.388 43.217 40.800 0.049 0.000 1.554 65 D HN -0.128 nan 8.370 nan 0.000 0.579 66 P HA 0.076 nan 4.420 nan 0.000 0.245 66 P C 0.773 178.110 177.300 0.061 0.000 1.212 66 P CA 0.131 63.266 63.100 0.058 0.000 0.774 66 P CB 0.423 32.152 31.700 0.047 0.000 0.999 67 R N -0.403 120.125 120.500 0.048 0.000 2.297 67 R HA 0.225 4.565 4.340 0.000 0.000 0.197 67 R C 1.723 178.033 176.300 0.018 0.000 0.943 67 R CA 0.321 56.442 56.100 0.035 0.000 1.038 67 R CB -0.181 30.122 30.300 0.005 0.000 0.957 67 R HN 0.265 nan 8.270 nan 0.000 0.484 68 L N 0.207 121.453 121.223 0.038 0.000 2.640 68 L HA 0.144 4.484 4.340 0.000 0.000 0.230 68 L C 0.467 177.351 176.870 0.023 0.000 1.123 68 L CA -0.292 54.560 54.840 0.020 0.000 0.900 68 L CB -0.049 42.049 42.059 0.064 0.000 1.146 68 L HN 0.046 nan 8.230 nan 0.000 0.484 69 N N 1.529 120.261 118.700 0.054 0.000 2.399 69 N HA 0.042 4.782 4.740 0.000 0.000 0.259 69 N C 1.126 176.707 175.510 0.118 0.000 1.160 69 N CA 0.325 53.413 53.050 0.063 0.000 0.946 69 N CB 1.738 40.269 38.487 0.073 0.000 1.156 69 N HN 0.142 nan 8.380 nan 0.000 0.489 70 G N 3.129 112.003 108.800 0.125 0.000 2.440 70 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 70 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 70 G C 1.247 176.368 174.900 0.369 0.000 1.154 70 G CA 0.966 46.244 45.100 0.297 0.000 0.767 70 G HN 0.681 nan 8.290 nan 0.000 0.552 71 A N 0.348 123.291 122.820 0.205 0.000 2.121 71 A HA 0.168 4.488 4.320 0.000 0.000 0.218 71 A C 2.582 180.241 177.584 0.126 0.000 1.154 71 A CA 1.874 53.991 52.037 0.133 0.000 0.679 71 A CB -0.270 18.776 19.000 0.077 0.000 0.795 71 A HN 0.289 nan 8.150 nan 0.000 0.458 72 S N -2.210 113.586 115.700 0.160 0.000 2.428 72 S HA -0.057 4.413 4.470 0.000 0.000 0.230 72 S C 1.653 176.369 174.600 0.193 0.000 1.014 72 S CA 1.190 59.478 58.200 0.147 0.000 0.957 72 S CB -0.331 62.955 63.200 0.144 0.000 0.784 72 S HN 0.769 nan 8.310 nan 0.000 0.499 73 Y N 0.779 121.150 120.300 0.118 0.000 2.479 73 Y HA 0.269 4.819 4.550 0.000 0.000 0.283 73 Y C 1.819 177.760 175.900 0.067 0.000 1.109 73 Y CA 0.115 58.297 58.100 0.137 0.000 1.239 73 Y CB -0.168 38.439 38.460 0.245 0.000 1.108 73 Y HN 0.137 nan 8.280 nan 0.000 0.548 74 L N 1.672 122.990 121.223 0.158 0.000 2.012 74 L HA -0.047 4.293 4.340 0.000 0.000 0.210 74 L C -1.023 175.746 176.870 -0.169 0.000 1.073 74 L CA 2.034 56.740 54.840 -0.222 0.000 0.748 74 L CB -1.586 40.160 42.059 -0.522 0.000 0.891 74 L HN 0.040 nan 8.230 nan 0.000 0.431 75 P HA -0.112 nan 4.420 nan 0.000 0.215 75 P C 1.831 179.072 177.300 -0.098 0.000 1.153 75 P CA 1.760 64.811 63.100 -0.082 0.000 0.853 75 P CB -0.027 31.645 31.700 -0.047 0.000 0.788 76 S N -1.248 114.374 115.700 -0.129 0.000 2.368 76 S HA -0.190 4.280 4.470 0.000 0.000 0.225 76 S C 2.107 176.578 174.600 -0.215 0.000 1.030 76 S CA 1.304 59.399 58.200 -0.175 0.000 0.999 76 S CB -1.462 61.601 63.200 -0.229 0.000 0.844 76 S HN 0.278 nan 8.310 nan 0.000 0.459 77 C N 1.653 120.809 119.300 -0.241 0.000 2.429 77 C HA 0.044 4.504 4.460 0.000 0.000 0.277 77 C C 2.438 177.416 174.990 -0.021 0.000 1.262 77 C CA 0.499 59.442 59.018 -0.125 0.000 1.733 77 C CB -1.565 26.212 27.740 0.060 0.000 2.010 77 C HN 0.562 nan 8.230 nan 0.000 0.483 78 L N 1.138 122.335 121.223 -0.044 0.000 2.042 78 L HA -0.125 4.215 4.340 0.000 0.000 0.210 78 L C 2.952 179.816 176.870 -0.011 0.000 1.076 78 L CA 1.838 56.673 54.840 -0.008 0.000 0.749 78 L CB -0.672 41.362 42.059 -0.041 0.000 0.893 78 L HN 0.451 nan 8.230 nan 0.000 0.432 79 A N -1.046 121.745 122.820 -0.049 0.000 2.014 79 A HA -0.133 4.187 4.320 0.000 0.000 0.218 79 A C 2.323 179.866 177.584 -0.068 0.000 1.163 79 A CA 1.830 53.844 52.037 -0.038 0.000 0.652 79 A CB -0.675 18.299 19.000 -0.044 0.000 0.808 79 A HN 0.359 nan 8.150 nan 0.000 0.449 80 T N -0.679 113.779 114.554 -0.160 0.000 2.746 80 T HA -0.108 4.242 4.350 0.000 0.000 0.267 80 T C 1.508 176.028 174.700 -0.301 0.000 1.039 80 T CA 1.581 63.506 62.100 -0.291 0.000 1.142 80 T CB -0.327 68.238 68.868 -0.505 0.000 0.866 80 T HN 0.627 nan 8.240 nan 0.000 0.444 81 H N -0.072 118.996 119.070 -0.003 0.000 2.586 81 H HA 0.361 4.917 4.556 0.000 0.000 0.273 81 H C 0.573 175.877 175.328 -0.040 0.000 0.997 81 H CA -0.222 55.822 56.048 -0.006 0.000 1.177 81 H CB -0.141 29.629 29.762 0.013 0.000 1.471 81 H HN 0.296 nan 8.280 nan 0.000 0.538 82 L N 4.046 125.293 121.223 0.040 0.000 2.543 82 L HA 0.018 4.358 4.340 0.000 0.000 0.285 82 L C -1.645 175.114 176.870 -0.185 0.000 1.236 82 L CA -1.156 53.649 54.840 -0.059 0.000 0.871 82 L CB 0.021 42.110 42.059 0.050 0.000 1.121 82 L HN -0.016 nan 8.230 nan 0.000 0.501 83 P HA 0.335 nan 4.420 nan 0.000 0.279 83 P C -1.065 176.081 177.300 -0.256 0.000 1.239 83 P CA -0.295 62.404 63.100 -0.667 0.000 0.789 83 P CB 1.438 32.471 31.700 -1.111 0.000 0.933 84 L N 2.080 123.214 121.223 -0.148 0.000 2.370 84 L HA 0.371 4.711 4.340 0.000 0.000 0.266 84 L C 0.936 177.788 176.870 -0.031 0.000 1.002 84 L CA -0.520 54.289 54.840 -0.053 0.000 0.818 84 L CB 2.498 44.555 42.059 -0.003 0.000 1.325 84 L HN 0.298 nan 8.230 nan 0.000 0.418 85 D N 1.264 121.662 120.400 -0.003 0.000 2.379 85 D HA 0.194 4.834 4.640 0.000 0.000 0.218 85 D C -0.378 175.947 176.300 0.042 0.000 1.006 85 D CA 0.730 54.741 54.000 0.019 0.000 0.893 85 D CB 1.628 42.443 40.800 0.026 0.000 1.019 85 D HN 0.098 nan 8.370 nan 0.000 0.503 86 L N 0.782 122.037 121.223 0.053 0.000 2.505 86 L HA 0.316 4.656 4.340 0.000 0.000 0.259 86 L C -1.836 175.075 176.870 0.067 0.000 0.952 86 L CA -0.677 54.200 54.840 0.062 0.000 0.840 86 L CB 2.460 44.563 42.059 0.074 0.000 1.358 86 L HN -0.340 nan 8.230 nan 0.000 0.409 87 V N 5.705 125.661 119.914 0.070 0.000 2.378 87 V HA 0.498 4.618 4.120 0.000 0.000 0.288 87 V C 0.006 176.170 176.094 0.116 0.000 1.016 87 V CA -0.417 61.937 62.300 0.091 0.000 0.840 87 V CB 1.448 33.309 31.823 0.063 0.000 0.994 87 V HN 0.580 nan 8.190 nan 0.000 0.431 88 I N 6.347 127.013 120.570 0.159 0.000 2.325 88 I HA 0.461 4.631 4.170 0.000 0.000 0.291 88 I C -0.154 176.112 176.117 0.248 0.000 1.019 88 I CA 0.067 61.476 61.300 0.182 0.000 1.302 88 I CB 0.917 39.047 38.000 0.217 0.000 1.401 88 I HN 0.484 nan 8.210 nan 0.000 0.485 92 G N -0.741 108.148 108.800 0.149 0.000 2.624 92 G HA2 -0.213 3.748 3.960 0.000 0.000 0.190 92 G HA3 -0.213 3.748 3.960 0.000 0.000 0.190 92 G C 0.689 175.622 174.900 0.055 0.000 1.008 92 G CA 0.359 45.544 45.100 0.143 0.000 0.731 92 G HN 0.543 nan 8.290 nan 0.000 0.478 93 T N 1.836 116.415 114.554 0.042 0.000 2.684 93 T HA -0.138 4.212 4.350 0.000 0.000 0.267 93 T C 2.184 176.974 174.700 0.150 0.000 1.036 93 T CA 1.728 63.851 62.100 0.037 0.000 1.148 93 T CB -0.275 68.571 68.868 -0.037 0.000 0.863 93 T HN 0.375 nan 8.240 nan 0.000 0.436 94 N N 1.259 120.025 118.700 0.110 0.000 2.270 94 N HA -0.066 4.674 4.740 0.000 0.000 0.181 94 N C 1.376 176.923 175.510 0.063 0.000 1.016 94 N CA 0.967 54.088 53.050 0.120 0.000 0.870 94 N CB -0.447 38.093 38.487 0.088 0.000 0.979 94 N HN 0.440 nan 8.380 nan 0.000 0.431 95 D N -0.450 119.916 120.400 -0.056 0.000 2.265 95 D HA -0.114 4.526 4.640 0.000 0.000 0.208 95 D C 1.708 178.018 176.300 0.016 0.000 0.977 95 D CA 1.232 55.134 54.000 -0.164 0.000 0.871 95 D CB -0.311 40.407 40.800 -0.137 0.000 0.925 95 D HN 0.412 nan 8.370 nan 0.000 0.485 96 T N -2.233 112.359 114.554 0.064 0.000 3.148 96 T HA 0.056 4.406 4.350 0.000 0.000 0.253 96 T C 0.665 175.381 174.700 0.026 0.000 1.134 96 T CA -0.326 61.816 62.100 0.070 0.000 1.051 96 T CB -0.102 68.825 68.868 0.098 0.000 0.959 96 T HN -0.084 nan 8.240 nan 0.000 0.525 97 K N 0.875 121.193 120.400 -0.136 0.000 2.436 97 K HA 0.425 4.745 4.320 0.000 0.000 0.275 97 K C 1.550 177.880 176.600 -0.449 0.000 0.999 97 K CA 0.067 56.024 56.287 -0.550 0.000 0.980 97 K CB 0.519 32.406 32.500 -1.022 0.000 0.919 97 K HN 0.190 nan 8.250 nan 0.000 0.484 98 A N 3.015 125.618 122.820 -0.362 0.000 1.940 98 A HA -0.211 4.109 4.320 0.000 0.000 0.219 98 A C 1.880 179.362 177.584 -0.170 0.000 1.176 98 A CA 1.578 53.505 52.037 -0.182 0.000 0.631 98 A CB -0.834 18.101 19.000 -0.108 0.000 0.814 98 A HN 0.887 nan 8.150 nan 0.000 0.446 99 Y N -3.413 116.721 120.300 -0.276 0.000 2.509 99 Y HA 0.125 4.675 4.550 0.000 0.000 0.293 99 Y C 1.653 177.396 175.900 -0.261 0.000 1.133 99 Y CA 0.472 58.396 58.100 -0.293 0.000 1.283 99 Y CB -0.905 37.328 38.460 -0.379 0.000 1.001 99 Y HN 0.208 nan 8.280 nan 0.000 0.555 100 F N 0.848 120.633 119.950 -0.275 0.000 2.558 100 F HA 0.135 4.662 4.527 0.000 0.000 0.298 100 F C 0.919 176.675 175.800 -0.073 0.000 1.119 100 F CA 0.373 58.283 58.000 -0.149 0.000 1.451 100 F CB -0.128 38.734 39.000 -0.230 0.000 1.091 100 F HN -0.145 nan 8.300 nan 0.000 0.563 101 R N 0.837 121.379 120.500 0.070 0.000 3.405 101 R HA -0.207 4.133 4.340 0.000 0.000 0.258 101 R C -0.443 175.887 176.300 0.050 0.000 1.030 101 R CA 0.295 56.423 56.100 0.046 0.000 0.691 101 R CB -1.752 28.575 30.300 0.044 0.000 1.093 101 R HN 0.300 nan 8.270 nan 0.000 0.448 102 R N 0.369 120.900 120.500 0.052 0.000 2.474 102 R HA 0.272 4.613 4.340 0.000 0.000 0.295 102 R C 0.742 177.048 176.300 0.010 0.000 0.980 102 R CA -0.081 56.035 56.100 0.026 0.000 0.934 102 R CB 1.380 31.686 30.300 0.009 0.000 1.101 102 R HN 0.207 nan 8.270 nan 0.000 0.469 103 T N -0.676 113.880 114.554 0.003 0.000 2.874 103 T HA 0.237 4.587 4.350 0.000 0.000 0.281 103 T C -1.878 172.818 174.700 -0.006 0.000 0.994 103 T CA -1.848 60.249 62.100 -0.004 0.000 1.015 103 T CB 1.410 70.274 68.868 -0.007 0.000 1.028 103 T HN 0.225 nan 8.240 nan 0.000 0.523 104 P HA -0.071 nan 4.420 nan 0.000 0.216 104 P C 1.664 178.969 177.300 0.010 0.000 1.150 104 P CA 0.359 63.448 63.100 -0.018 0.000 0.843 104 P CB -0.074 31.600 31.700 -0.043 0.000 0.787 105 L N 0.125 121.347 121.223 -0.001 0.000 2.017 105 L HA -0.166 4.174 4.340 0.000 0.000 0.208 105 L C 1.583 178.458 176.870 0.009 0.000 1.073 105 L CA 2.110 56.950 54.840 0.000 0.000 0.745 105 L CB -1.443 40.606 42.059 -0.018 0.000 0.894 105 L HN -0.135 nan 8.230 nan 0.000 0.432 106 D N -0.135 120.268 120.400 0.005 0.000 2.123 106 D HA -0.207 4.433 4.640 0.000 0.000 0.196 106 D C 2.313 178.621 176.300 0.014 0.000 0.992 106 D CA 2.035 56.036 54.000 0.002 0.000 0.833 106 D CB -0.138 40.660 40.800 -0.003 0.000 0.954 106 D HN 0.483 nan 8.370 nan 0.000 0.455 107 I N 1.095 121.687 120.570 0.037 0.000 2.252 107 I HA -0.200 3.970 4.170 0.000 0.000 0.245 107 I C 2.544 178.762 176.117 0.167 0.000 1.102 107 I CA 0.835 62.185 61.300 0.084 0.000 1.385 107 I CB -0.277 37.779 38.000 0.093 0.000 1.064 107 I HN -0.092 nan 8.210 nan 0.000 0.414 108 A N 1.163 124.102 122.820 0.198 0.000 1.940 108 A HA -0.171 4.149 4.320 0.000 0.000 0.219 108 A C 2.307 179.906 177.584 0.026 0.000 1.176 108 A CA 1.479 53.627 52.037 0.184 0.000 0.631 108 A CB -0.854 18.245 19.000 0.165 0.000 0.814 108 A HN 0.381 nan 8.150 nan 0.000 0.446 109 L N -0.379 120.853 121.223 0.015 0.000 2.083 109 L HA -0.030 4.310 4.340 0.000 0.000 0.209 109 L C 2.028 178.890 176.870 -0.012 0.000 1.083 109 L CA 0.405 55.238 54.840 -0.012 0.000 0.752 109 L CB -0.923 41.127 42.059 -0.015 0.000 0.899 109 L HN 0.483 nan 8.230 nan 0.000 0.433 113 V N 3.510 123.420 119.914 -0.007 0.000 2.287 113 V HA -0.087 4.033 4.120 0.000 0.000 0.248 113 V C 2.568 178.664 176.094 0.002 0.000 1.053 113 V CA 2.442 64.744 62.300 0.003 0.000 1.027 113 V CB -0.965 30.863 31.823 0.008 0.000 0.646 113 V HN 0.552 nan 8.190 nan 0.000 0.447 114 L N -0.528 120.698 121.223 0.005 0.000 2.046 114 L HA -0.150 4.190 4.340 0.000 0.000 0.208 114 L C 2.492 179.356 176.870 -0.011 0.000 1.077 114 L CA 1.158 56.000 54.840 0.003 0.000 0.747 114 L CB -0.776 41.312 42.059 0.049 0.000 0.896 114 L HN 0.203 nan 8.230 nan 0.000 0.432 115 V N -0.436 119.474 119.914 -0.007 0.000 2.287 115 V HA -0.302 3.818 4.120 0.000 0.000 0.248 115 V C 2.579 178.676 176.094 0.006 0.000 1.053 115 V CA 2.438 64.740 62.300 0.003 0.000 1.027 115 V CB -0.907 30.920 31.823 0.007 0.000 0.646 115 V HN 0.482 nan 8.190 nan 0.000 0.447 116 T N -0.557 114.001 114.554 0.007 0.000 2.720 116 T HA -0.268 4.082 4.350 0.000 0.000 0.268 116 T C 1.932 176.633 174.700 0.001 0.000 1.037 116 T CA 1.690 63.797 62.100 0.010 0.000 1.144 116 T CB -0.291 68.586 68.868 0.015 0.000 0.864 116 T HN 0.564 nan 8.240 nan 0.000 0.444 117 Q N 0.190 119.984 119.800 -0.010 0.000 2.135 117 Q HA -0.085 4.255 4.340 0.000 0.000 0.204 117 Q C 2.530 178.513 176.000 -0.028 0.000 0.981 117 Q CA 1.173 56.962 55.803 -0.024 0.000 0.856 117 Q CB -0.363 28.350 28.738 -0.042 0.000 0.902 117 Q HN 0.375 nan 8.270 nan 0.000 0.425 118 V N 0.914 120.812 119.914 -0.027 0.000 2.323 118 V HA -0.228 3.892 4.120 0.000 0.000 0.244 118 V C 2.127 178.221 176.094 0.000 0.000 1.041 118 V CA 1.423 63.712 62.300 -0.017 0.000 1.025 118 V CB -0.464 31.355 31.823 -0.008 0.000 0.656 118 V HN 0.348 nan 8.190 nan 0.000 0.451 119 L N 0.792 122.019 121.223 0.006 0.000 2.191 119 L HA -0.115 4.225 4.340 0.000 0.000 0.212 119 L C 2.251 179.127 176.870 0.010 0.000 1.103 119 L CA 1.884 56.731 54.840 0.012 0.000 0.769 119 L CB -0.816 41.252 42.059 0.015 0.000 0.908 119 L HN 0.580 nan 8.230 nan 0.000 0.438 120 T N -5.018 109.539 114.554 0.006 0.000 3.186 120 T HA 0.059 4.409 4.350 0.000 0.000 0.257 120 T C 1.407 176.110 174.700 0.005 0.000 1.029 120 T CA 0.322 62.426 62.100 0.006 0.000 0.916 120 T CB 0.055 68.926 68.868 0.004 0.000 1.041 120 T HN 0.286 nan 8.240 nan 0.000 0.562 121 S N 0.554 116.258 115.700 0.006 0.000 2.575 121 S HA 0.542 5.012 4.470 0.000 0.000 0.215 121 S C 1.124 175.737 174.600 0.021 0.000 0.966 121 S CA -0.259 57.944 58.200 0.006 0.000 0.911 121 S CB -0.410 62.790 63.200 -0.001 0.000 0.780 121 S HN 0.745 nan 8.310 nan 0.000 0.514 122 A N 0.942 123.777 122.820 0.026 0.000 2.565 122 A HA 0.485 4.805 4.320 0.000 0.000 0.237 122 A C 1.623 179.231 177.584 0.039 0.000 1.053 122 A CA 0.408 52.468 52.037 0.040 0.000 0.755 122 A CB -1.065 17.954 19.000 0.032 0.000 0.980 122 A HN 1.574 nan 8.150 nan 0.000 0.506 123 G N 1.408 110.245 108.800 0.062 0.000 2.267 123 G HA2 0.036 3.996 3.960 0.000 0.000 0.257 123 G HA3 0.036 3.996 3.960 0.000 0.000 0.257 123 G C 1.924 176.852 174.900 0.047 0.000 0.998 123 G CA 1.003 46.129 45.100 0.044 0.000 0.620 123 G HN 2.856 nan 8.290 nan 0.000 0.529 124 G N -0.927 107.901 108.800 0.047 0.000 2.684 124 G HA2 -0.139 3.821 3.960 0.000 0.000 0.332 124 G HA3 -0.139 3.821 3.960 0.000 0.000 0.332 124 G C 0.491 175.399 174.900 0.013 0.000 1.306 124 G CA 1.631 46.750 45.100 0.031 0.000 1.002 124 G HN 1.604 nan 8.290 nan 0.000 0.545 125 V N 1.759 121.679 119.914 0.010 0.000 2.320 125 V HA 0.549 4.669 4.120 0.000 0.000 0.265 125 V C 1.401 177.493 176.094 -0.005 0.000 1.048 125 V CA 1.011 63.310 62.300 -0.002 0.000 0.865 125 V CB -0.020 31.797 31.823 -0.009 0.000 1.043 125 V HN 2.524 nan 8.190 nan 0.000 0.474 126 G N 3.860 112.652 108.800 -0.014 0.000 2.179 126 G HA2 -0.253 3.707 3.960 0.000 0.000 0.257 126 G HA3 -0.253 3.707 3.960 0.000 0.000 0.257 126 G C 0.349 175.218 174.900 -0.052 0.000 1.010 126 G CA 0.623 45.706 45.100 -0.028 0.000 0.736 126 G HN 1.047 nan 8.290 nan 0.000 0.513 127 T N -3.644 110.876 114.554 -0.056 0.000 2.948 127 T HA 0.659 5.009 4.350 0.000 0.000 0.285 127 T C 1.391 175.989 174.700 -0.170 0.000 1.019 127 T CA 0.714 62.725 62.100 -0.149 0.000 1.013 127 T CB 1.697 70.485 68.868 -0.134 0.000 1.117 127 T HN 0.831 nan 8.240 nan 0.000 0.533 128 T N -1.578 112.783 114.554 -0.322 0.000 3.144 128 T HA 0.230 4.580 4.350 0.000 0.000 0.249 128 T C 0.126 174.737 174.700 -0.148 0.000 1.089 128 T CA -0.337 61.629 62.100 -0.224 0.000 0.989 128 T CB -0.989 67.735 68.868 -0.240 0.000 0.992 128 T HN 0.647 nan 8.240 nan 0.000 0.540 129 Y N 3.032 123.332 120.300 -0.000 0.000 2.309 129 Y HA 0.369 4.919 4.550 0.000 0.000 0.327 129 Y C -1.798 174.103 175.900 0.003 0.000 1.172 129 Y CA -2.833 55.269 58.100 0.002 0.000 1.280 129 Y CB 0.757 39.221 38.460 0.005 0.000 1.234 129 Y HN 0.095 nan 8.280 nan 0.000 0.512 130 P HA 0.162 nan 4.420 nan 0.000 0.276 130 P C -0.990 176.356 177.300 0.078 0.000 1.261 130 P CA -0.505 62.653 63.100 0.097 0.000 0.800 130 P CB 0.808 32.552 31.700 0.074 0.000 1.066 131 A N 2.364 125.214 122.820 0.051 0.000 2.462 131 A HA 0.405 4.725 4.320 0.000 0.000 0.243 131 A C -1.786 175.817 177.584 0.032 0.000 1.076 131 A CA -0.933 51.126 52.037 0.037 0.000 0.773 131 A CB -1.390 17.627 19.000 0.027 0.000 1.010 131 A HN 0.453 nan 8.150 nan 0.000 0.493 132 P HA 0.181 nan 4.420 nan 0.000 0.272 132 P C -0.424 176.894 177.300 0.030 0.000 1.240 132 P CA -0.257 62.858 63.100 0.025 0.000 0.791 132 P CB 0.546 32.261 31.700 0.025 0.000 0.978 133 K N -0.292 120.129 120.400 0.035 0.000 2.149 133 K HA 0.401 4.721 4.320 0.000 0.000 0.245 133 K C -0.245 176.381 176.600 0.044 0.000 1.024 133 K CA -0.578 55.732 56.287 0.039 0.000 0.899 133 K CB 0.539 33.064 32.500 0.042 0.000 1.038 133 K HN 0.170 nan 8.250 nan 0.000 0.496 134 V N 2.223 122.166 119.914 0.048 0.000 2.823 134 V HA 0.470 4.590 4.120 0.000 0.000 0.312 134 V C -1.765 174.369 176.094 0.067 0.000 1.072 134 V CA -0.979 61.355 62.300 0.056 0.000 0.937 134 V CB 1.820 33.673 31.823 0.050 0.000 1.013 134 V HN 0.509 nan 8.190 nan 0.000 0.430 135 L N 6.637 127.906 121.223 0.076 0.000 2.372 135 L HA 0.641 4.981 4.340 0.000 0.000 0.273 135 L C -0.773 176.158 176.870 0.102 0.000 0.989 135 L CA -0.082 54.806 54.840 0.081 0.000 0.841 135 L CB 1.752 43.840 42.059 0.048 0.000 1.225 135 L HN 0.460 nan 8.230 nan 0.000 0.414 136 V N 5.991 125.985 119.914 0.133 0.000 2.455 136 V HA 0.403 4.523 4.120 0.000 0.000 0.273 136 V C -0.076 176.120 176.094 0.169 0.000 1.045 136 V CA -0.343 62.054 62.300 0.161 0.000 0.976 136 V CB 1.281 33.227 31.823 0.205 0.000 0.993 136 V HN 0.532 nan 8.190 nan 0.000 0.475 137 V N 4.758 124.776 119.914 0.173 0.000 2.444 137 V HA 0.398 4.518 4.120 0.000 0.000 0.294 137 V C 0.208 176.477 176.094 0.292 0.000 1.022 137 V CA -0.591 61.776 62.300 0.110 0.000 0.850 137 V CB 2.161 34.039 31.823 0.092 0.000 0.992 137 V HN 0.969 nan 8.190 nan 0.000 0.426 138 S N 6.600 122.453 115.700 0.255 0.000 2.523 138 S HA 0.525 4.995 4.470 0.000 0.000 0.275 138 S C -2.206 172.412 174.600 0.031 0.000 1.281 138 S CA -1.164 57.151 58.200 0.192 0.000 1.050 138 S CB 1.133 64.401 63.200 0.114 0.000 0.937 138 S HN 0.609 nan 8.310 nan 0.000 0.492 139 P HA 0.344 nan 4.420 nan 0.000 0.274 139 P C -2.704 174.584 177.300 -0.020 0.000 1.256 139 P CA -1.682 61.440 63.100 0.037 0.000 0.795 139 P CB -0.641 31.083 31.700 0.040 0.000 1.038 140 P HA 0.292 nan 4.420 nan 0.000 0.274 140 P C -2.518 174.751 177.300 -0.052 0.000 1.231 140 P CA -1.836 61.243 63.100 -0.036 0.000 0.790 140 P CB -1.253 30.434 31.700 -0.022 0.000 0.951 141 P HA 0.094 nan 4.420 nan 0.000 0.266 141 P C 0.170 177.403 177.300 -0.112 0.000 1.195 141 P CA 0.229 63.272 63.100 -0.096 0.000 0.768 141 P CB 0.254 31.902 31.700 -0.087 0.000 0.838 142 L N 1.228 122.353 121.223 -0.164 0.000 2.473 142 L HA 0.353 4.693 4.340 0.000 0.000 0.265 142 L C 0.947 177.719 176.870 -0.163 0.000 1.243 142 L CA 0.111 54.813 54.840 -0.231 0.000 0.822 142 L CB -0.123 41.721 42.059 -0.357 0.000 1.101 142 L HN 0.418 nan 8.230 nan 0.000 0.507 143 A N 1.189 123.908 122.820 -0.170 0.000 2.437 143 A HA 0.826 5.146 4.320 0.000 0.000 0.292 143 A C -2.485 175.039 177.584 -0.101 0.000 1.173 143 A CA -1.521 50.453 52.037 -0.106 0.000 0.785 143 A CB 0.679 19.636 19.000 -0.071 0.000 1.351 143 A HN 0.478 nan 8.150 nan 0.000 0.431 147 H N 3.590 122.795 119.070 0.225 0.000 2.767 147 H HA 0.145 4.701 4.556 0.000 0.000 0.316 147 H C -1.434 174.018 175.328 0.207 0.000 1.059 147 H CA -0.590 55.590 56.048 0.220 0.000 1.461 147 H CB 1.888 31.808 29.762 0.263 0.000 1.475 147 H HN -0.028 nan 8.280 nan 0.000 0.531 148 P HA -0.188 nan 4.420 nan 0.000 0.218 148 P C 1.821 179.320 177.300 0.332 0.000 1.148 148 P CA 1.128 64.343 63.100 0.192 0.000 0.822 148 P CB 0.020 31.777 31.700 0.094 0.000 0.784 149 W N 0.246 121.762 121.300 0.361 0.000 2.379 149 W HA -0.123 4.537 4.660 0.000 0.000 0.307 149 W C 1.988 178.613 176.519 0.177 0.000 1.200 149 W CA 0.673 58.117 57.345 0.166 0.000 1.297 149 W CB -0.862 28.595 29.460 -0.006 0.000 1.140 149 W HN -0.154 nan 8.180 nan 0.000 0.507 150 F N 1.267 121.322 119.950 0.175 0.000 2.095 150 F HA -0.318 4.209 4.527 0.000 0.000 0.298 150 F C 2.765 178.608 175.800 0.072 0.000 1.104 150 F CA 1.681 59.738 58.000 0.096 0.000 1.232 150 F CB -0.665 38.458 39.000 0.205 0.000 0.987 150 F HN -0.069 nan 8.300 nan 0.000 0.475 151 Q N 0.287 120.256 119.800 0.282 0.000 2.112 151 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 151 Q C 2.252 178.278 176.000 0.044 0.000 0.987 151 Q CA 1.611 57.504 55.803 0.150 0.000 0.858 151 Q CB -0.363 28.448 28.738 0.122 0.000 0.905 151 Q HN 0.505 nan 8.270 nan 0.000 0.420 152 L N 0.333 121.515 121.223 -0.069 0.000 2.005 152 L HA -0.166 4.174 4.340 0.000 0.000 0.207 152 L C 2.448 179.143 176.870 -0.292 0.000 1.072 152 L CA 1.078 55.800 54.840 -0.196 0.000 0.744 152 L CB -0.461 41.416 42.059 -0.303 0.000 0.895 152 L HN 0.337 nan 8.230 nan 0.000 0.433 153 I N -4.206 116.062 120.570 -0.503 0.000 2.493 153 I HA -0.218 3.952 4.170 0.000 0.000 0.254 153 I C 1.616 177.481 176.117 -0.421 0.000 1.160 153 I CA 1.512 62.523 61.300 -0.480 0.000 1.445 153 I CB -0.345 37.308 38.000 -0.579 0.000 1.086 153 I HN 0.028 nan 8.210 nan 0.000 0.433 154 F N 1.844 121.709 119.950 -0.143 0.000 2.641 154 F HA 0.283 4.810 4.527 0.000 0.000 0.302 154 F C 1.101 176.843 175.800 -0.097 0.000 1.098 154 F CA -0.500 57.429 58.000 -0.119 0.000 1.318 154 F CB 0.061 38.992 39.000 -0.116 0.000 1.035 154 F HN 0.099 nan 8.300 nan 0.000 0.551 155 E N 0.530 120.749 120.200 0.032 0.000 2.585 155 E HA 0.186 4.536 4.350 0.000 0.000 0.252 155 E C 1.327 177.934 176.600 0.012 0.000 0.981 155 E CA 0.988 57.398 56.400 0.016 0.000 0.943 155 E CB 0.153 29.842 29.700 -0.017 0.000 0.923 155 E HN 0.536 nan 8.360 nan 0.000 0.486 156 G N 2.934 111.744 108.800 0.018 0.000 2.199 156 G HA2 -0.321 3.639 3.960 0.000 0.000 0.254 156 G HA3 -0.321 3.639 3.960 0.000 0.000 0.254 156 G C 0.844 175.755 174.900 0.018 0.000 0.982 156 G CA 0.387 45.492 45.100 0.008 0.000 0.632 156 G HN 0.788 nan 8.290 nan 0.000 0.529 157 G N 0.101 108.936 108.800 0.059 0.000 2.394 157 G HA2 0.063 4.023 3.960 0.000 0.000 0.215 157 G HA3 0.063 4.023 3.960 0.000 0.000 0.215 157 G C 1.213 176.117 174.900 0.007 0.000 1.165 157 G CA 1.595 46.749 45.100 0.090 0.000 0.784 157 G HN 0.666 nan 8.290 nan 0.000 0.535 158 E N -0.123 120.058 120.200 -0.030 0.000 2.070 158 E HA -0.286 4.064 4.350 0.000 0.000 0.197 158 E C 2.416 178.982 176.600 -0.056 0.000 1.004 158 E CA 1.567 57.924 56.400 -0.072 0.000 0.805 158 E CB -0.139 29.517 29.700 -0.073 0.000 0.744 158 E HN 0.369 nan 8.360 nan 0.000 0.451 159 Q N 0.935 120.712 119.800 -0.038 0.000 2.135 159 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 159 Q C 1.747 177.721 176.000 -0.043 0.000 0.981 159 Q CA 1.991 57.772 55.803 -0.037 0.000 0.856 159 Q CB 0.014 28.736 28.738 -0.027 0.000 0.902 159 Q HN 0.221 nan 8.270 nan 0.000 0.425 160 K N -0.879 119.499 120.400 -0.036 0.000 2.057 160 K HA -0.082 4.238 4.320 0.000 0.000 0.206 160 K C 2.111 178.668 176.600 -0.071 0.000 1.050 160 K CA 1.678 57.940 56.287 -0.043 0.000 0.935 160 K CB -0.291 32.195 32.500 -0.022 0.000 0.715 160 K HN 0.485 nan 8.250 nan 0.000 0.439 161 T N -0.773 113.736 114.554 -0.076 0.000 2.915 161 T HA -0.142 4.208 4.350 0.000 0.000 0.269 161 T C 2.093 176.724 174.700 -0.114 0.000 1.071 161 T CA 1.636 63.672 62.100 -0.107 0.000 1.132 161 T CB -0.798 68.003 68.868 -0.111 0.000 0.878 161 T HN 0.321 nan 8.240 nan 0.000 0.479 162 T N 0.004 114.502 114.554 -0.092 0.000 3.007 162 T HA -0.024 4.326 4.350 0.000 0.000 0.270 162 T C 1.613 176.258 174.700 -0.091 0.000 1.107 162 T CA 0.798 62.847 62.100 -0.085 0.000 1.118 162 T CB -0.275 68.553 68.868 -0.067 0.000 0.889 162 T HN 0.318 nan 8.240 nan 0.000 0.506 163 E N 0.648 120.788 120.200 -0.100 0.000 2.474 163 E HA 0.286 4.636 4.350 0.000 0.000 0.194 163 E C 2.020 178.528 176.600 -0.153 0.000 1.041 163 E CA 0.025 56.362 56.400 -0.104 0.000 0.874 163 E CB -0.083 29.568 29.700 -0.082 0.000 0.914 163 E HN 0.528 nan 8.360 nan 0.000 0.498 164 L N 0.386 121.475 121.223 -0.224 0.000 2.109 164 L HA -0.041 4.299 4.340 0.000 0.000 0.207 164 L C 2.430 179.078 176.870 -0.369 0.000 1.086 164 L CA 0.978 55.554 54.840 -0.441 0.000 0.760 164 L CB -0.477 41.216 42.059 -0.611 0.000 0.910 164 L HN 0.049 nan 8.230 nan 0.000 0.437 165 A N 0.331 123.055 122.820 -0.161 0.000 1.908 165 A HA -0.258 4.062 4.320 0.000 0.000 0.218 165 A C 2.431 179.942 177.584 -0.122 0.000 1.181 165 A CA 1.878 53.923 52.037 0.014 0.000 0.627 165 A CB -0.550 18.485 19.000 0.058 0.000 0.818 165 A HN 0.348 nan 8.150 nan 0.000 0.445 166 R N -0.082 120.344 120.500 -0.124 0.000 2.070 166 R HA -0.124 4.216 4.340 0.000 0.000 0.233 166 R C 2.165 178.383 176.300 -0.137 0.000 1.137 166 R CA 2.219 58.241 56.100 -0.131 0.000 0.945 166 R CB -0.515 29.730 30.300 -0.091 0.000 0.845 166 R HN 0.500 nan 8.270 nan 0.000 0.430 167 V N -1.554 118.303 119.914 -0.095 0.000 2.453 167 V HA -0.144 3.977 4.120 0.000 0.000 0.247 167 V C 1.961 178.097 176.094 0.070 0.000 1.048 167 V CA 1.192 63.477 62.300 -0.024 0.000 1.049 167 V CB -0.975 30.853 31.823 0.008 0.000 0.672 167 V HN 0.216 nan 8.190 nan 0.000 0.457 168 Y N 1.223 121.435 120.300 -0.145 0.000 2.263 168 Y HA 0.016 4.566 4.550 0.000 0.000 0.292 168 Y C 3.205 178.831 175.900 -0.457 0.000 1.130 168 Y CA 0.955 58.971 58.100 -0.140 0.000 1.179 168 Y CB -1.120 37.400 38.460 0.101 0.000 0.998 168 Y HN 0.391 nan 8.280 nan 0.000 0.532 169 S N -0.114 115.146 115.700 -0.734 0.000 2.368 169 S HA -0.190 4.280 4.470 0.000 0.000 0.225 169 S C 2.358 176.756 174.600 -0.338 0.000 1.030 169 S CA 1.171 58.803 58.200 -0.947 0.000 0.999 169 S CB -0.459 62.233 63.200 -0.846 0.000 0.844 169 S HN 0.432 nan 8.310 nan 0.000 0.459 170 A N 1.588 124.290 122.820 -0.197 0.000 1.865 170 A HA -0.053 4.267 4.320 0.000 0.000 0.217 170 A C 2.171 179.746 177.584 -0.015 0.000 1.191 170 A CA 1.813 53.803 52.037 -0.077 0.000 0.623 170 A CB -1.089 17.870 19.000 -0.068 0.000 0.826 170 A HN 0.581 nan 8.150 nan 0.000 0.444 171 L N -0.136 121.072 121.223 -0.024 0.000 1.989 171 L HA -0.127 4.213 4.340 0.000 0.000 0.211 171 L C 2.667 179.585 176.870 0.081 0.000 1.071 171 L CA 2.607 57.459 54.840 0.020 0.000 0.749 171 L CB -0.920 41.136 42.059 -0.004 0.000 0.890 171 L HN 0.349 nan 8.230 nan 0.000 0.431 172 A N -1.543 121.298 122.820 0.036 0.000 1.902 172 A HA -0.222 4.098 4.320 0.000 0.000 0.217 172 A C 2.526 180.162 177.584 0.086 0.000 1.181 172 A CA 1.963 54.048 52.037 0.081 0.000 0.623 172 A CB -1.205 17.876 19.000 0.136 0.000 0.818 172 A HN 0.594 nan 8.150 nan 0.000 0.443 173 S N -1.458 114.277 115.700 0.058 0.000 2.359 173 S HA -0.099 4.371 4.470 0.000 0.000 0.224 173 S C 0.871 175.529 174.600 0.097 0.000 1.035 173 S CA 0.765 59.004 58.200 0.064 0.000 1.018 173 S CB -0.496 62.727 63.200 0.039 0.000 0.876 173 S HN 0.451 nan 8.310 nan 0.000 0.448 177 V N -1.893 118.057 119.914 0.060 0.000 2.914 177 V HA 0.760 4.880 4.120 0.000 0.000 0.314 177 V C -2.695 173.466 176.094 0.113 0.000 1.084 177 V CA -2.607 59.738 62.300 0.075 0.000 0.963 177 V CB 1.956 33.822 31.823 0.072 0.000 1.025 177 V HN -0.065 nan 8.190 nan 0.000 0.432 178 P HA 0.320 nan 4.420 nan 0.000 0.268 178 P C -1.200 176.235 177.300 0.224 0.000 1.205 178 P CA 0.333 63.519 63.100 0.144 0.000 0.771 178 P CB 0.138 31.894 31.700 0.093 0.000 0.858 179 F N 4.296 124.306 119.950 0.100 0.000 2.546 179 F HA 0.726 5.253 4.527 0.000 0.000 0.320 179 F C -1.721 174.201 175.800 0.202 0.000 1.076 179 F CA -1.243 56.834 58.000 0.128 0.000 0.928 179 F CB 1.300 40.360 39.000 0.100 0.000 1.189 179 F HN 0.195 nan 8.300 nan 0.000 0.465 180 F N 4.719 124.004 119.950 -1.109 0.000 2.581 180 F HA 0.353 4.880 4.527 0.000 0.000 0.311 180 F C -1.580 173.506 175.800 -1.191 0.000 1.113 180 F CA -0.755 56.675 58.000 -0.951 0.000 0.935 180 F CB 1.257 40.003 39.000 -0.423 0.000 1.232 180 F HN 0.483 nan 8.300 nan 0.000 0.445 181 D N 4.437 123.887 120.400 -1.584 0.000 2.359 181 D HA 0.453 5.093 4.640 0.000 0.000 0.230 181 D C 0.732 176.371 176.300 -1.102 0.000 1.118 181 D CA 0.219 53.649 54.000 -0.949 0.000 0.844 181 D CB 1.835 42.407 40.800 -0.380 0.000 1.059 181 D HN 0.707 nan 8.370 nan 0.000 0.493 182 A N 3.241 125.697 122.820 -0.606 0.000 1.972 182 A HA -0.019 4.301 4.320 0.000 0.000 0.219 182 A C 2.003 179.403 177.584 -0.307 0.000 1.169 182 A CA 1.571 53.399 52.037 -0.349 0.000 0.635 182 A CB -0.664 18.248 19.000 -0.145 0.000 0.810 182 A HN 0.631 nan 8.150 nan 0.000 0.446 183 G N -0.132 108.509 108.800 -0.266 0.000 2.509 183 G HA2 -0.084 3.876 3.960 0.000 0.000 0.218 183 G HA3 -0.084 3.876 3.960 0.000 0.000 0.218 183 G C 1.725 176.502 174.900 -0.205 0.000 1.124 183 G CA 1.335 46.318 45.100 -0.195 0.000 0.776 183 G HN 0.837 nan 8.290 nan 0.000 0.547 184 S N 0.089 115.613 115.700 -0.292 0.000 2.474 184 S HA -0.035 4.435 4.470 0.000 0.000 0.235 184 S C 1.984 176.487 174.600 -0.161 0.000 0.997 184 S CA 1.450 59.511 58.200 -0.231 0.000 0.949 184 S CB -0.010 63.009 63.200 -0.301 0.000 0.766 184 S HN 0.722 nan 8.310 nan 0.000 0.517 185 V N -1.293 118.523 119.914 -0.164 0.000 3.539 185 V HA 0.556 4.676 4.120 0.000 0.000 0.262 185 V C 0.300 176.315 176.094 -0.131 0.000 1.381 185 V CA -0.207 62.034 62.300 -0.097 0.000 1.060 185 V CB -0.501 31.317 31.823 -0.007 0.000 0.842 185 V HN 0.644 nan 8.190 nan 0.000 0.445 186 I N -0.781 119.683 120.570 -0.177 0.000 2.994 186 I HA 0.906 5.076 4.170 0.000 0.000 0.306 186 I C -0.541 175.470 176.117 -0.178 0.000 1.195 186 I CA -0.606 60.570 61.300 -0.206 0.000 1.001 186 I CB 2.291 40.083 38.000 -0.347 0.000 1.244 186 I HN 0.072 nan 8.210 nan 0.000 0.437 187 S N 1.093 116.704 115.700 -0.149 0.000 2.664 187 S HA 0.526 4.996 4.470 0.000 0.000 0.304 187 S C -0.187 174.361 174.600 -0.087 0.000 1.099 187 S CA -0.707 57.431 58.200 -0.104 0.000 1.003 187 S CB 1.539 64.696 63.200 -0.072 0.000 1.092 187 S HN 0.673 nan 8.310 nan 0.000 0.525 188 T N 2.355 116.893 114.554 -0.026 0.000 2.775 188 T HA 0.205 4.555 4.350 0.000 0.000 0.287 188 T C -0.396 174.329 174.700 0.042 0.000 0.909 188 T CA -0.060 62.076 62.100 0.059 0.000 1.081 188 T CB -0.168 68.717 68.868 0.030 0.000 0.891 188 T HN 0.537 nan 8.240 nan 0.000 0.544 189 D N 2.026 122.472 120.400 0.077 0.000 2.398 189 D HA 0.166 4.806 4.640 0.000 0.000 0.210 189 D C 1.408 177.776 176.300 0.113 0.000 1.094 189 D CA -0.064 53.974 54.000 0.063 0.000 0.839 189 D CB 0.310 41.129 40.800 0.031 0.000 0.963 189 D HN 0.623 nan 8.370 nan 0.000 0.506 190 G N 0.630 109.535 108.800 0.174 0.000 2.491 190 G HA2 0.095 4.055 3.960 0.000 0.000 0.238 190 G HA3 0.095 4.055 3.960 0.000 0.000 0.238 190 G C 1.276 176.267 174.900 0.152 0.000 1.277 190 G CA -0.440 44.788 45.100 0.213 0.000 0.851 190 G HN 0.094 nan 8.290 nan 0.000 0.573 191 V N 1.090 121.105 119.914 0.168 0.000 2.720 191 V HA -0.124 3.996 4.120 0.000 0.000 0.256 191 V C 2.244 178.430 176.094 0.154 0.000 1.082 191 V CA 2.596 64.982 62.300 0.144 0.000 1.101 191 V CB -0.397 31.516 31.823 0.150 0.000 0.693 191 V HN 0.889 nan 8.190 nan 0.000 0.479 192 D N -0.762 119.745 120.400 0.179 0.000 2.349 192 D HA 0.159 4.799 4.640 0.000 0.000 0.215 192 D C 1.578 177.871 176.300 -0.012 0.000 1.016 192 D CA 0.926 55.029 54.000 0.172 0.000 0.870 192 D CB -0.084 40.884 40.800 0.281 0.000 0.917 192 D HN 0.565 nan 8.370 nan 0.000 0.524 193 G N 0.248 109.022 108.800 -0.043 0.000 2.179 193 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 193 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 193 G C 0.836 175.553 174.900 -0.306 0.000 0.977 193 G CA 0.592 45.613 45.100 -0.132 0.000 0.641 193 G HN 0.470 nan 8.290 nan 0.000 0.533 194 I N -1.305 119.016 120.570 -0.415 0.000 3.873 194 I HA 0.287 4.457 4.170 0.000 0.000 0.284 194 I C 1.291 177.024 176.117 -0.641 0.000 1.186 194 I CA -0.134 60.718 61.300 -0.745 0.000 1.362 194 I CB 0.134 37.373 38.000 -1.268 0.000 1.432 194 I HN 0.166 nan 8.210 nan 0.000 0.454 195 H N -0.259 118.718 119.070 -0.155 0.000 2.585 195 H HA 0.462 5.018 4.556 0.000 0.000 0.338 195 H C -0.946 174.539 175.328 0.262 0.000 1.295 195 H CA -0.514 55.510 56.048 -0.040 0.000 1.356 195 H CB 0.886 30.691 29.762 0.072 0.000 1.736 195 H HN -0.126 nan 8.280 nan 0.000 0.629 196 F N 0.721 120.904 119.950 0.388 0.000 2.399 196 F HA 0.227 4.754 4.527 0.000 0.000 0.334 196 F C 0.953 176.957 175.800 0.341 0.000 1.097 196 F CA -1.133 57.033 58.000 0.277 0.000 1.076 196 F CB 1.458 40.594 39.000 0.227 0.000 1.162 196 F HN 0.520 nan 8.300 nan 0.000 0.495 197 T N -1.504 113.279 114.554 0.382 0.000 2.754 197 T HA 0.100 4.450 4.350 0.000 0.000 0.286 197 T C 0.901 175.628 174.700 0.045 0.000 0.997 197 T CA -0.623 61.635 62.100 0.262 0.000 0.982 197 T CB 0.980 69.930 68.868 0.137 0.000 1.027 197 T HN 0.677 nan 8.240 nan 0.000 0.529 198 E N 0.470 120.656 120.200 -0.024 0.000 2.085 198 E HA -0.126 4.224 4.350 0.000 0.000 0.194 198 E C 2.445 178.960 176.600 -0.141 0.000 0.994 198 E CA 1.163 57.434 56.400 -0.216 0.000 0.801 198 E CB -0.406 29.252 29.700 -0.069 0.000 0.743 198 E HN 0.773 nan 8.360 nan 0.000 0.453 199 A N 1.360 124.139 122.820 -0.068 0.000 1.930 199 A HA -0.192 4.128 4.320 0.000 0.000 0.217 199 A C 1.757 179.274 177.584 -0.113 0.000 1.175 199 A CA 1.416 53.410 52.037 -0.071 0.000 0.627 199 A CB -0.630 18.343 19.000 -0.044 0.000 0.815 199 A HN 0.212 nan 8.150 nan 0.000 0.443 200 N N 0.227 118.843 118.700 -0.140 0.000 2.061 200 N HA -0.189 4.551 4.740 0.000 0.000 0.193 200 N C 1.595 176.922 175.510 -0.305 0.000 1.030 200 N CA 1.395 54.264 53.050 -0.301 0.000 0.856 200 N CB -0.222 38.025 38.487 -0.400 0.000 1.023 200 N HN 0.491 nan 8.380 nan 0.000 0.424 201 N N 0.838 119.457 118.700 -0.134 0.000 2.084 201 N HA -0.142 4.599 4.740 0.000 0.000 0.190 201 N C 1.882 177.401 175.510 0.015 0.000 1.030 201 N CA 0.850 53.919 53.050 0.032 0.000 0.849 201 N CB -0.139 38.307 38.487 -0.069 0.000 1.012 201 N HN 0.188 nan 8.380 nan 0.000 0.423 202 R N 1.631 122.097 120.500 -0.058 0.000 2.073 202 R HA -0.087 4.253 4.340 0.000 0.000 0.234 202 R C 1.372 177.641 176.300 -0.052 0.000 1.134 202 R CA 1.646 57.720 56.100 -0.042 0.000 0.952 202 R CB -0.428 29.838 30.300 -0.057 0.000 0.850 202 R HN 0.141 nan 8.270 nan 0.000 0.433 203 D N -0.014 120.332 120.400 -0.090 0.000 2.144 203 D HA -0.148 4.492 4.640 0.000 0.000 0.199 203 D C 1.805 178.039 176.300 -0.110 0.000 0.984 203 D CA 1.027 54.969 54.000 -0.098 0.000 0.834 203 D CB -0.254 40.475 40.800 -0.117 0.000 0.955 203 D HN 0.180 nan 8.370 nan 0.000 0.465 204 L N 1.012 122.138 121.223 -0.160 0.000 2.046 204 L HA 0.007 4.347 4.340 0.000 0.000 0.208 204 L C 2.240 179.012 176.870 -0.164 0.000 1.077 204 L CA 1.912 56.622 54.840 -0.217 0.000 0.747 204 L CB -0.941 40.875 42.059 -0.406 0.000 0.896 204 L HN 0.047 nan 8.230 nan 0.000 0.432 205 G N -1.274 107.522 108.800 -0.006 0.000 2.440 205 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 205 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 205 G C 1.538 176.423 174.900 -0.026 0.000 1.154 205 G CA 1.061 46.213 45.100 0.087 0.000 0.767 205 G HN 0.326 nan 8.290 nan 0.000 0.552 206 V N 1.122 121.003 119.914 -0.054 0.000 2.548 206 V HA -0.016 4.104 4.120 0.000 0.000 0.249 206 V C 3.172 179.194 176.094 -0.120 0.000 1.055 206 V CA 1.812 64.066 62.300 -0.077 0.000 1.065 206 V CB -0.317 31.470 31.823 -0.060 0.000 0.681 206 V HN 0.487 nan 8.190 nan 0.000 0.462 207 A N -0.388 122.345 122.820 -0.144 0.000 1.898 207 A HA -0.027 4.293 4.320 0.000 0.000 0.214 207 A C 2.141 179.476 177.584 -0.415 0.000 1.183 207 A CA 1.201 53.111 52.037 -0.212 0.000 0.622 207 A CB -0.395 18.546 19.000 -0.099 0.000 0.824 207 A HN 0.463 nan 8.150 nan 0.000 0.444 208 L N -0.572 120.399 121.223 -0.420 0.000 2.141 208 L HA -0.154 4.186 4.340 0.000 0.000 0.209 208 L C 3.050 179.742 176.870 -0.297 0.000 1.094 208 L CA 0.804 55.370 54.840 -0.456 0.000 0.763 208 L CB -0.487 41.371 42.059 -0.336 0.000 0.908 208 L HN 0.444 nan 8.230 nan 0.000 0.437 209 A N -0.188 122.503 122.820 -0.215 0.000 1.883 209 A HA -0.264 4.056 4.320 0.000 0.000 0.217 209 A C 2.338 179.781 177.584 -0.235 0.000 1.186 209 A CA 1.900 53.808 52.037 -0.216 0.000 0.624 209 A CB -0.522 18.379 19.000 -0.165 0.000 0.822 209 A HN 0.414 nan 8.150 nan 0.000 0.444 210 E N -0.316 119.757 120.200 -0.211 0.000 2.077 210 E HA -0.228 4.122 4.350 0.000 0.000 0.193 210 E C 2.064 178.546 176.600 -0.196 0.000 0.989 210 E CA 1.415 57.707 56.400 -0.179 0.000 0.800 210 E CB -0.256 29.355 29.700 -0.149 0.000 0.746 210 E HN 0.630 nan 8.360 nan 0.000 0.452 211 Q N 0.255 119.884 119.800 -0.284 0.000 2.050 211 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 211 Q C 2.487 178.380 176.000 -0.178 0.000 0.980 211 Q CA 1.211 56.850 55.803 -0.273 0.000 0.840 211 Q CB -0.480 27.978 28.738 -0.467 0.000 0.898 211 Q HN 0.232 nan 8.270 nan 0.000 0.424 212 V N 1.271 121.068 119.914 -0.196 0.000 2.287 212 V HA -0.284 3.836 4.120 0.000 0.000 0.248 212 V C 2.409 178.436 176.094 -0.112 0.000 1.053 212 V CA 1.972 64.182 62.300 -0.151 0.000 1.027 212 V CB -0.510 31.173 31.823 -0.234 0.000 0.646 212 V HN 0.333 nan 8.190 nan 0.000 0.447 213 R N -0.049 120.348 120.500 -0.172 0.000 2.120 213 R HA -0.141 4.199 4.340 0.000 0.000 0.234 213 R C 2.602 178.904 176.300 0.002 0.000 1.123 213 R CA 1.512 57.577 56.100 -0.059 0.000 0.975 213 R CB -0.508 29.742 30.300 -0.083 0.000 0.866 213 R HN 0.545 nan 8.270 nan 0.000 0.446 214 S N 0.659 116.338 115.700 -0.035 0.000 2.402 214 S HA -0.023 4.447 4.470 0.000 0.000 0.229 214 S C 1.815 176.420 174.600 0.008 0.000 1.021 214 S CA 0.801 58.993 58.200 -0.014 0.000 0.974 214 S CB 0.063 63.242 63.200 -0.034 0.000 0.800 214 S HN 0.252 nan 8.310 nan 0.000 0.484 215 L N 0.377 121.606 121.223 0.010 0.000 2.375 215 L HA 0.341 4.681 4.340 0.000 0.000 0.215 215 L C 0.637 177.537 176.870 0.050 0.000 1.108 215 L CA 0.181 55.037 54.840 0.027 0.000 0.830 215 L CB -0.053 42.019 42.059 0.021 0.000 0.959 215 L HN 0.276 nan 8.230 nan 0.000 0.457 216 L N 0.000 121.271 121.223 0.080 0.000 2.949 216 L HA 0.000 4.340 4.340 0.000 0.000 0.249 216 L CA 0.000 54.901 54.840 0.102 0.000 0.813 216 L CB 0.000 42.169 42.059 0.183 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502