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 2o5i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLDSKLKAPV FTVRTQGREY GEFVLEPLER GFGVTLGNPL RRILLSSIPG DATA SEQUENCE TAVTSVYIED VLHEFSTIPG VKEDVVEIIL NLKELVVRFL NPSLQTVTLL DATA SEQUENCE LKAEGPKEVK ARDFLPVADV EIMNPDLHIA TLEEGGRLNM EVRVDRGVGY DATA SEQUENCE VPAEKHGIKD RINAIPVDAV FSPVRRVAFQ VEDTRLGQRT DLDKLTLRIW DATA SEQUENCE TDGSVTPLEA LNQAVEILRE HLTYFSNPQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 L N -1.155 120.072 121.223 0.007 0.000 2.691 2 L HA 0.348 4.688 4.340 0.000 0.000 0.185 2 L C 1.090 177.964 176.870 0.007 0.000 1.081 2 L CA 0.274 55.118 54.840 0.006 0.000 0.865 2 L CB -0.159 41.903 42.059 0.005 0.000 1.370 2 L HN 0.916 nan 8.230 nan 0.000 0.488 3 D N -0.126 120.278 120.400 0.006 0.000 1.989 3 D HA -0.165 4.475 4.640 0.000 0.000 0.259 3 D C 2.069 178.374 176.300 0.007 0.000 0.992 3 D CA 1.701 55.705 54.000 0.006 0.000 0.912 3 D CB -0.004 40.799 40.800 0.005 0.000 1.083 3 D HN 0.000 nan 8.370 nan 0.000 0.441 4 S N -1.799 113.906 115.700 0.008 0.000 2.414 4 S HA 0.003 4.473 4.470 0.000 0.000 0.227 4 S C 1.727 176.336 174.600 0.014 0.000 1.022 4 S CA 0.831 59.038 58.200 0.011 0.000 0.958 4 S CB -0.181 63.026 63.200 0.011 0.000 0.797 4 S HN 0.090 nan 8.310 nan 0.000 0.493 5 K N 0.998 121.406 120.400 0.013 0.000 2.137 5 K HA 0.260 4.580 4.320 0.000 0.000 0.202 5 K C 1.806 178.415 176.600 0.016 0.000 1.052 5 K CA 0.480 56.775 56.287 0.015 0.000 0.961 5 K CB -0.582 31.924 32.500 0.011 0.000 0.741 5 K HN 0.267 nan 8.250 nan 0.000 0.452 6 L N 1.460 122.691 121.223 0.014 0.000 2.079 6 L HA -0.081 4.259 4.340 0.000 0.000 0.210 6 L C 0.684 177.565 176.870 0.018 0.000 1.081 6 L CA 1.657 56.506 54.840 0.015 0.000 0.752 6 L CB -0.284 41.783 42.059 0.012 0.000 0.896 6 L HN -0.049 nan 8.230 nan 0.000 0.433 7 K N 1.082 121.491 120.400 0.016 0.000 2.034 7 K HA 0.260 4.580 4.320 0.000 0.000 0.225 7 K C -0.750 175.865 176.600 0.024 0.000 1.190 7 K CA 0.323 56.621 56.287 0.018 0.000 1.152 7 K CB -0.560 31.948 32.500 0.013 0.000 1.300 7 K HN 0.386 nan 8.250 nan 0.000 0.268 8 A N 4.216 127.054 122.820 0.030 0.000 2.413 8 A HA 0.512 4.832 4.320 0.000 0.000 0.307 8 A C -2.599 175.014 177.584 0.049 0.000 1.087 8 A CA -1.795 50.265 52.037 0.037 0.000 0.750 8 A CB 0.966 19.986 19.000 0.033 0.000 1.296 8 A HN 0.385 nan 8.150 nan 0.000 0.423 9 P HA 0.080 nan 4.420 nan 0.000 0.255 9 P C -0.418 176.944 177.300 0.104 0.000 1.173 9 P CA 0.415 63.561 63.100 0.078 0.000 0.780 9 P CB 0.129 31.873 31.700 0.073 0.000 0.758 10 V N 6.185 126.159 119.914 0.099 0.000 2.377 10 V HA -0.025 4.095 4.120 0.000 0.000 0.254 10 V C 0.499 176.696 176.094 0.171 0.000 1.060 10 V CA -0.143 62.221 62.300 0.107 0.000 1.068 10 V CB -1.281 30.578 31.823 0.060 0.000 1.113 10 V HN 0.386 nan 8.190 nan 0.000 0.484 11 F N 6.413 126.381 119.950 0.029 0.000 2.468 11 F HA 0.419 4.946 4.527 0.000 0.000 0.356 11 F C 0.849 176.683 175.800 0.057 0.000 1.167 11 F CA -0.601 57.426 58.000 0.046 0.000 1.135 11 F CB 0.186 39.207 39.000 0.034 0.000 1.197 11 F HN 0.556 nan 8.300 nan 0.000 0.569 12 T N 3.818 118.253 114.554 -0.199 0.000 2.859 12 T HA 0.773 5.123 4.350 0.000 0.000 0.281 12 T C -0.810 173.625 174.700 -0.442 0.000 1.005 12 T CA -0.751 61.159 62.100 -0.317 0.000 1.025 12 T CB 1.588 70.373 68.868 -0.139 0.000 0.977 12 T HN 0.340 nan 8.240 nan 0.000 0.458 13 V N 3.136 122.781 119.914 -0.448 0.000 2.735 13 V HA 0.650 4.770 4.120 0.000 0.000 0.310 13 V C -0.220 175.658 176.094 -0.359 0.000 1.061 13 V CA -1.065 60.982 62.300 -0.421 0.000 0.913 13 V CB 2.061 33.682 31.823 -0.336 0.000 1.005 13 V HN 0.935 nan 8.190 nan 0.000 0.428 14 R N 1.699 121.920 120.500 -0.465 0.000 2.545 14 R HA 0.531 4.871 4.340 0.000 0.000 0.289 14 R C -0.870 175.156 176.300 -0.457 0.000 1.327 14 R CA -0.256 55.614 56.100 -0.382 0.000 1.040 14 R CB 1.862 31.955 30.300 -0.345 0.000 1.176 14 R HN 0.719 nan 8.270 nan 0.000 0.518 15 T N 1.171 115.529 114.554 -0.326 0.000 2.841 15 T HA 0.242 4.592 4.350 0.000 0.000 0.285 15 T C -1.080 173.536 174.700 -0.140 0.000 0.991 15 T CA -0.529 61.408 62.100 -0.272 0.000 0.966 15 T CB 1.358 70.105 68.868 -0.203 0.000 0.962 15 T HN 0.212 nan 8.240 nan 0.000 0.438 16 Q N 2.939 122.680 119.800 -0.099 0.000 2.333 16 Q HA 0.573 4.913 4.340 0.000 0.000 0.265 16 Q C 0.617 176.635 176.000 0.029 0.000 0.989 16 Q CA 0.656 56.444 55.803 -0.024 0.000 0.842 16 Q CB 1.167 29.903 28.738 -0.003 0.000 1.262 16 Q HN 1.261 nan 8.270 nan 0.000 0.451 17 G N 3.645 112.463 108.800 0.030 0.000 2.645 17 G HA2 -0.304 3.657 3.960 0.000 0.000 0.246 17 G HA3 -0.304 3.657 3.960 0.000 0.000 0.246 17 G C 0.072 175.007 174.900 0.058 0.000 1.322 17 G CA 0.102 45.231 45.100 0.050 0.000 0.898 17 G HN 0.727 nan 8.290 nan 0.000 0.573 18 R N 0.154 120.697 120.500 0.073 0.000 2.432 18 R HA 0.276 4.616 4.340 0.000 0.000 0.260 18 R C 1.501 177.869 176.300 0.112 0.000 0.935 18 R CA 0.811 56.959 56.100 0.081 0.000 1.080 18 R CB 0.538 30.877 30.300 0.065 0.000 1.155 18 R HN 0.532 nan 8.270 nan 0.000 0.531 19 E N 0.480 120.764 120.200 0.139 0.000 2.065 19 E HA 0.053 4.403 4.350 0.000 0.000 0.191 19 E C -0.068 176.692 176.600 0.267 0.000 0.960 19 E CA 0.677 57.197 56.400 0.200 0.000 0.824 19 E CB 0.138 29.962 29.700 0.207 0.000 0.793 19 E HN 0.203 nan 8.360 nan 0.000 0.459 20 Y N -0.248 120.074 120.300 0.035 0.000 2.387 20 Y HA 0.577 5.127 4.550 0.000 0.000 0.330 20 Y C -0.330 175.450 175.900 -0.199 0.000 1.133 20 Y CA -0.900 57.107 58.100 -0.154 0.000 1.152 20 Y CB 1.688 40.059 38.460 -0.149 0.000 1.215 20 Y HN 0.073 nan 8.280 nan 0.000 0.466 21 G N 4.720 113.357 108.800 -0.271 0.000 2.267 21 G HA2 0.203 4.163 3.960 0.000 0.000 0.285 21 G HA3 0.203 4.163 3.960 0.000 0.000 0.285 21 G C -1.930 172.453 174.900 -0.860 0.000 1.323 21 G CA -0.643 44.120 45.100 -0.562 0.000 1.306 21 G HN 0.636 nan 8.290 nan 0.000 0.617 22 E N 0.673 120.269 120.200 -1.007 0.000 2.313 22 E HA 0.618 4.968 4.350 0.000 0.000 0.272 22 E C -1.037 175.033 176.600 -0.883 0.000 1.038 22 E CA -0.294 55.645 56.400 -0.768 0.000 0.863 22 E CB 1.305 30.635 29.700 -0.617 0.000 1.060 22 E HN 0.309 nan 8.360 nan 0.000 0.402 23 F N 1.890 121.786 119.950 -0.090 0.000 2.659 23 F HA 0.269 4.796 4.527 0.000 0.000 0.342 23 F C -0.694 175.131 175.800 0.041 0.000 1.168 23 F CA -0.794 57.208 58.000 0.003 0.000 1.003 23 F CB 1.148 40.229 39.000 0.136 0.000 1.267 23 F HN 0.122 nan 8.300 nan 0.000 0.463 24 V N 4.761 124.766 119.914 0.151 0.000 2.481 24 V HA 0.574 4.694 4.120 0.000 0.000 0.286 24 V C -0.637 175.571 176.094 0.190 0.000 1.042 24 V CA -0.733 61.639 62.300 0.121 0.000 0.928 24 V CB 1.960 33.799 31.823 0.027 0.000 0.986 24 V HN 0.591 nan 8.190 nan 0.000 0.462 25 L N 5.089 126.415 121.223 0.171 0.000 2.541 25 L HA 0.726 5.066 4.340 0.000 0.000 0.266 25 L C -0.842 176.098 176.870 0.116 0.000 0.966 25 L CA 0.143 55.087 54.840 0.174 0.000 0.871 25 L CB 1.340 43.511 42.059 0.188 0.000 1.232 25 L HN 0.849 nan 8.230 nan 0.000 0.408 26 E N 5.178 125.435 120.200 0.095 0.000 2.412 26 E HA 0.610 4.960 4.350 0.000 0.000 0.279 26 E C -3.205 173.428 176.600 0.055 0.000 0.984 26 E CA -1.926 54.515 56.400 0.068 0.000 0.788 26 E CB 2.529 32.261 29.700 0.054 0.000 1.277 26 E HN 0.273 nan 8.360 nan 0.000 0.455 27 P HA 0.500 nan 4.420 nan 0.000 0.278 27 P C -0.726 176.596 177.300 0.038 0.000 1.266 27 P CA -0.555 62.563 63.100 0.030 0.000 0.807 27 P CB 0.818 32.524 31.700 0.010 0.000 1.094 28 L N 0.562 121.798 121.223 0.020 0.000 2.371 28 L HA 0.351 4.691 4.340 0.000 0.000 0.262 28 L C 0.940 177.728 176.870 -0.137 0.000 1.006 28 L CA -0.969 53.885 54.840 0.024 0.000 0.818 28 L CB 2.135 44.257 42.059 0.105 0.000 1.354 28 L HN 0.340 nan 8.230 nan 0.000 0.415 29 E N 1.020 121.006 120.200 -0.356 0.000 4.472 29 E HA 0.005 4.355 4.350 0.000 0.000 0.578 29 E C -0.122 176.072 176.600 -0.676 0.000 0.804 29 E CA 0.132 56.161 56.400 -0.619 0.000 3.893 29 E CB 0.250 29.413 29.700 -0.895 0.000 2.177 29 E HN 0.292 nan 8.360 nan 0.000 0.334 30 R N -0.758 119.260 120.500 -0.802 0.000 2.229 30 R HA 0.352 4.692 4.340 0.000 0.000 0.328 30 R C 0.127 176.268 176.300 -0.265 0.000 1.009 30 R CA 0.723 56.586 56.100 -0.396 0.000 0.864 30 R CB 0.469 30.637 30.300 -0.219 0.000 1.085 30 R HN 0.571 nan 8.270 nan 0.000 0.453 31 G N 4.063 112.837 108.800 -0.042 0.000 2.305 31 G HA2 -0.292 3.668 3.960 0.000 0.000 0.287 31 G HA3 -0.292 3.668 3.960 0.000 0.000 0.287 31 G C 0.333 175.459 174.900 0.377 0.000 1.036 31 G CA 0.705 45.889 45.100 0.140 0.000 0.887 31 G HN 0.684 nan 8.290 nan 0.000 0.505 32 F N -0.542 119.417 119.950 0.016 0.000 2.559 32 F HA 0.152 4.680 4.527 0.000 0.000 0.286 32 F C 2.731 178.524 175.800 -0.012 0.000 1.108 32 F CA 0.218 58.218 58.000 -0.001 0.000 1.436 32 F CB 0.047 39.046 39.000 -0.001 0.000 1.130 32 F HN 0.321 nan 8.300 nan 0.000 0.584 33 G N 0.366 109.293 108.800 0.212 0.000 2.469 33 G HA2 -0.300 3.660 3.960 0.000 0.000 0.219 33 G HA3 -0.300 3.660 3.960 0.000 0.000 0.219 33 G C 1.691 176.612 174.900 0.035 0.000 1.150 33 G CA 1.287 46.461 45.100 0.122 0.000 0.763 33 G HN 0.298 nan 8.290 nan 0.000 0.561 34 V N 0.597 120.561 119.914 0.083 0.000 2.548 34 V HA -0.078 4.042 4.120 0.000 0.000 0.249 34 V C 2.800 178.841 176.094 -0.088 0.000 1.055 34 V CA 2.797 65.108 62.300 0.018 0.000 1.065 34 V CB -0.661 31.253 31.823 0.152 0.000 0.681 34 V HN 0.369 nan 8.190 nan 0.000 0.462 35 T N 0.449 114.994 114.554 -0.016 0.000 2.915 35 T HA -0.005 4.345 4.350 0.000 0.000 0.269 35 T C 1.717 176.341 174.700 -0.127 0.000 1.071 35 T CA 1.841 63.902 62.100 -0.065 0.000 1.132 35 T CB -0.076 68.736 68.868 -0.093 0.000 0.878 35 T HN 0.418 nan 8.240 nan 0.000 0.479 36 L N 0.006 121.147 121.223 -0.137 0.000 2.269 36 L HA 0.237 4.577 4.340 0.000 0.000 0.200 36 L C 2.971 179.700 176.870 -0.235 0.000 1.069 36 L CA 0.762 55.511 54.840 -0.153 0.000 0.804 36 L CB -0.763 41.237 42.059 -0.099 0.000 0.987 36 L HN 0.315 nan 8.230 nan 0.000 0.468 37 G N 0.108 108.680 108.800 -0.381 0.000 2.476 37 G HA2 -0.364 3.596 3.960 0.000 0.000 0.218 37 G HA3 -0.364 3.596 3.960 0.000 0.000 0.218 37 G C 1.300 175.732 174.900 -0.781 0.000 1.164 37 G CA 1.190 45.874 45.100 -0.694 0.000 0.768 37 G HN 0.430 nan 8.290 nan 0.000 0.560 38 N N 1.040 119.294 118.700 -0.742 0.000 2.106 38 N HA -0.057 4.683 4.740 0.000 0.000 0.188 38 N C -0.270 175.159 175.510 -0.136 0.000 1.029 38 N CA 1.097 53.950 53.050 -0.328 0.000 0.848 38 N CB -0.334 38.077 38.487 -0.127 0.000 1.007 38 N HN 0.163 nan 8.380 nan 0.000 0.423 39 P HA -0.103 nan 4.420 nan 0.000 0.215 39 P C 1.616 178.888 177.300 -0.046 0.000 1.157 39 P CA 1.067 64.129 63.100 -0.063 0.000 0.868 39 P CB -0.093 31.567 31.700 -0.066 0.000 0.788 40 L N -0.960 120.215 121.223 -0.079 0.000 2.079 40 L HA -0.208 4.132 4.340 0.000 0.000 0.210 40 L C 2.833 179.702 176.870 -0.002 0.000 1.081 40 L CA 1.527 56.337 54.840 -0.051 0.000 0.752 40 L CB -0.747 41.266 42.059 -0.077 0.000 0.896 40 L HN -0.042 nan 8.230 nan 0.000 0.433 41 R N 0.741 121.246 120.500 0.008 0.000 2.073 41 R HA -0.148 4.193 4.340 0.000 0.000 0.234 41 R C 2.418 178.767 176.300 0.081 0.000 1.134 41 R CA 1.417 57.571 56.100 0.090 0.000 0.952 41 R CB -0.156 30.245 30.300 0.168 0.000 0.850 41 R HN 0.298 nan 8.270 nan 0.000 0.433 42 R N 0.181 120.715 120.500 0.057 0.000 2.152 42 R HA -0.082 4.259 4.340 0.000 0.000 0.232 42 R C 2.209 178.542 176.300 0.054 0.000 1.117 42 R CA 1.182 57.316 56.100 0.055 0.000 0.981 42 R CB -0.115 30.209 30.300 0.039 0.000 0.870 42 R HN 0.321 nan 8.270 nan 0.000 0.451 43 I N 0.541 121.138 120.570 0.046 0.000 2.235 43 I HA -0.188 3.982 4.170 0.000 0.000 0.241 43 I C 2.339 178.489 176.117 0.055 0.000 1.085 43 I CA 1.035 62.365 61.300 0.050 0.000 1.378 43 I CB -1.120 36.899 38.000 0.032 0.000 1.076 43 I HN 0.146 nan 8.210 nan 0.000 0.415 44 L N 0.225 121.482 121.223 0.056 0.000 2.197 44 L HA -0.247 4.093 4.340 0.000 0.000 0.215 44 L C 2.362 179.286 176.870 0.089 0.000 1.095 44 L CA 1.195 56.078 54.840 0.072 0.000 0.764 44 L CB -0.311 41.802 42.059 0.089 0.000 0.897 44 L HN 0.240 nan 8.230 nan 0.000 0.436 45 L N -2.100 119.176 121.223 0.089 0.000 2.316 45 L HA 0.011 4.351 4.340 0.000 0.000 0.207 45 L C 2.536 179.459 176.870 0.088 0.000 1.070 45 L CA 1.347 56.242 54.840 0.093 0.000 0.820 45 L CB -0.377 41.737 42.059 0.090 0.000 0.992 45 L HN 0.214 nan 8.230 nan 0.000 0.466 46 S N -2.409 113.339 115.700 0.080 0.000 2.427 46 S HA 0.025 4.495 4.470 0.000 0.000 0.224 46 S C 1.851 176.504 174.600 0.087 0.000 1.047 46 S CA 0.666 58.915 58.200 0.082 0.000 0.953 46 S CB -0.241 63.001 63.200 0.069 0.000 0.824 46 S HN 0.259 nan 8.310 nan 0.000 0.502 47 S N 2.138 117.884 115.700 0.078 0.000 2.404 47 S HA 0.341 4.811 4.470 0.000 0.000 0.223 47 S C 0.807 175.442 174.600 0.059 0.000 1.040 47 S CA -0.131 58.111 58.200 0.071 0.000 0.957 47 S CB -0.636 62.605 63.200 0.068 0.000 0.826 47 S HN 0.482 nan 8.310 nan 0.000 0.491 48 I N 4.930 125.534 120.570 0.057 0.000 2.826 48 I HA 0.029 4.199 4.170 0.000 0.000 0.295 48 I C -2.138 174.013 176.117 0.056 0.000 1.213 48 I CA -1.050 60.279 61.300 0.048 0.000 1.436 48 I CB -0.049 37.984 38.000 0.055 0.000 1.348 48 I HN 0.118 nan 8.210 nan 0.000 0.570 49 P HA 0.385 nan 4.420 nan 0.000 0.284 49 P C -0.230 177.077 177.300 0.010 0.000 1.258 49 P CA -0.055 63.044 63.100 -0.001 0.000 0.824 49 P CB 2.212 33.889 31.700 -0.038 0.000 1.038 50 G N 0.869 109.675 108.800 0.011 0.000 2.726 50 G HA2 0.630 4.590 3.960 0.000 0.000 0.198 50 G HA3 0.630 4.590 3.960 0.000 0.000 0.198 50 G C -1.207 173.734 174.900 0.067 0.000 1.195 50 G CA -0.328 44.795 45.100 0.038 0.000 0.951 50 G HN 0.703 nan 8.290 nan 0.000 0.532 51 T N -2.612 112.022 114.554 0.134 0.000 2.900 51 T HA 0.887 5.237 4.350 0.000 0.000 0.295 51 T C -0.544 174.287 174.700 0.217 0.000 1.044 51 T CA 0.116 62.301 62.100 0.142 0.000 0.995 51 T CB 1.851 70.568 68.868 -0.251 0.000 1.072 51 T HN 2.183 nan 8.240 nan 0.000 0.473 52 A N 1.449 124.413 122.820 0.241 0.000 2.605 52 A HA 0.653 4.973 4.320 0.000 0.000 0.294 52 A C -0.789 176.804 177.584 0.015 0.000 1.062 52 A CA -0.917 51.109 52.037 -0.018 0.000 0.682 52 A CB 1.236 19.968 19.000 -0.446 0.000 1.278 52 A HN 1.068 nan 8.150 nan 0.000 0.410 53 V N 2.415 122.305 119.914 -0.040 0.000 2.425 53 V HA 0.172 4.292 4.120 0.000 0.000 0.276 53 V C 1.252 177.320 176.094 -0.044 0.000 1.017 53 V CA 1.155 63.444 62.300 -0.018 0.000 1.062 53 V CB 0.067 31.885 31.823 -0.009 0.000 0.997 53 V HN 1.007 nan 8.190 nan 0.000 0.476 54 T N 2.165 116.699 114.554 -0.033 0.000 2.976 54 T HA 0.073 4.423 4.350 0.000 0.000 0.257 54 T C 0.749 175.390 174.700 -0.098 0.000 1.051 54 T CA 0.792 62.820 62.100 -0.121 0.000 1.141 54 T CB 0.282 69.077 68.868 -0.121 0.000 0.881 54 T HN 0.595 nan 8.240 nan 0.000 0.461 55 S N -0.341 115.341 115.700 -0.030 0.000 2.565 55 S HA 0.637 5.107 4.470 0.000 0.000 0.269 55 S C -1.918 172.708 174.600 0.043 0.000 1.153 55 S CA -0.697 57.507 58.200 0.007 0.000 0.835 55 S CB 1.668 64.865 63.200 -0.005 0.000 1.122 55 S HN 0.031 nan 8.310 nan 0.000 0.462 56 V N 2.924 122.881 119.914 0.072 0.000 3.007 56 V HA 0.650 4.770 4.120 0.000 0.000 0.311 56 V C -1.803 174.401 176.094 0.183 0.000 1.120 56 V CA -0.681 61.681 62.300 0.105 0.000 0.980 56 V CB 2.006 33.871 31.823 0.070 0.000 1.033 56 V HN 0.870 nan 8.190 nan 0.000 0.429 57 Y N 4.061 124.370 120.300 0.015 0.000 2.317 57 Y HA 0.598 5.148 4.550 0.000 0.000 0.325 57 Y C -0.842 175.060 175.900 0.003 0.000 1.066 57 Y CA -1.172 56.932 58.100 0.007 0.000 1.203 57 Y CB 1.002 39.467 38.460 0.009 0.000 1.127 57 Y HN 0.481 nan 8.280 nan 0.000 0.451 58 I N 5.529 125.872 120.570 -0.379 0.000 2.474 58 I HA 0.142 4.312 4.170 0.000 0.000 0.287 58 I C 1.382 177.016 176.117 -0.806 0.000 1.048 58 I CA 0.150 61.194 61.300 -0.427 0.000 1.383 58 I CB 1.380 39.236 38.000 -0.241 0.000 1.412 58 I HN 0.772 nan 8.210 nan 0.000 0.531 59 E N 3.005 122.859 120.200 -0.577 0.000 2.038 59 E HA -0.229 4.121 4.350 0.000 0.000 0.195 59 E C 0.596 176.983 176.600 -0.355 0.000 1.000 59 E CA 1.492 57.584 56.400 -0.512 0.000 0.803 59 E CB 0.231 29.806 29.700 -0.208 0.000 0.750 59 E HN 0.585 nan 8.360 nan 0.000 0.448 60 D N -0.017 120.245 120.400 -0.230 0.000 2.348 60 D HA 0.021 4.661 4.640 0.000 0.000 0.211 60 D C -0.123 176.089 176.300 -0.146 0.000 0.998 60 D CA 0.157 54.074 54.000 -0.139 0.000 0.873 60 D CB 0.528 41.270 40.800 -0.095 0.000 0.925 60 D HN -0.092 nan 8.370 nan 0.000 0.524 61 V N 1.800 121.591 119.914 -0.204 0.000 2.530 61 V HA 0.033 4.153 4.120 0.000 0.000 0.282 61 V C 1.239 177.264 176.094 -0.116 0.000 1.048 61 V CA -0.092 62.100 62.300 -0.180 0.000 0.997 61 V CB 1.648 33.367 31.823 -0.173 0.000 0.987 61 V HN -0.081 nan 8.190 nan 0.000 0.477 62 L N 4.106 125.250 121.223 -0.132 0.000 2.362 62 L HA 0.256 4.596 4.340 0.000 0.000 0.204 62 L C 1.012 177.926 176.870 0.074 0.000 1.060 62 L CA 0.858 55.701 54.840 0.006 0.000 0.827 62 L CB -0.585 41.499 42.059 0.042 0.000 1.027 62 L HN 0.818 nan 8.230 nan 0.000 0.474 63 H N -1.460 117.676 119.070 0.109 0.000 2.737 63 H HA 0.346 4.902 4.556 0.000 0.000 0.358 63 H C 0.225 175.592 175.328 0.065 0.000 1.187 63 H CA -0.536 55.595 56.048 0.139 0.000 1.221 63 H CB 1.587 31.511 29.762 0.270 0.000 1.799 63 H HN 0.072 nan 8.280 nan 0.000 0.568 64 E N 0.616 120.872 120.200 0.094 0.000 2.208 64 E HA -0.090 4.261 4.350 0.000 0.000 0.193 64 E C -0.018 176.451 176.600 -0.218 0.000 0.988 64 E CA 0.705 56.973 56.400 -0.219 0.000 0.828 64 E CB -0.025 29.358 29.700 -0.528 0.000 0.763 64 E HN 0.492 nan 8.360 nan 0.000 0.478 65 F N 0.772 120.854 119.950 0.220 0.000 2.713 65 F HA 0.325 4.852 4.527 0.000 0.000 0.294 65 F C 0.646 176.581 175.800 0.226 0.000 1.152 65 F CA -0.411 57.699 58.000 0.183 0.000 1.385 65 F CB 0.091 39.163 39.000 0.121 0.000 0.981 65 F HN -0.158 nan 8.300 nan 0.000 0.514 66 S N -0.254 115.612 115.700 0.276 0.000 2.730 66 S HA 0.622 5.092 4.470 0.000 0.000 0.284 66 S C -0.066 174.565 174.600 0.051 0.000 1.153 66 S CA -0.339 57.925 58.200 0.107 0.000 0.995 66 S CB 1.453 64.549 63.200 -0.174 0.000 1.058 66 S HN 0.204 nan 8.310 nan 0.000 0.552 67 T N 1.708 116.277 114.554 0.025 0.000 2.861 67 T HA 0.617 4.967 4.350 0.000 0.000 0.287 67 T C -0.962 173.729 174.700 -0.016 0.000 1.003 67 T CA -0.674 61.433 62.100 0.011 0.000 0.977 67 T CB 0.258 69.142 68.868 0.027 0.000 0.996 67 T HN 0.489 nan 8.240 nan 0.000 0.448 68 I N 6.298 126.853 120.570 -0.025 0.000 2.336 68 I HA 0.363 4.533 4.170 0.000 0.000 0.292 68 I C -2.097 174.005 176.117 -0.025 0.000 0.991 68 I CA -2.617 58.661 61.300 -0.037 0.000 1.227 68 I CB 1.732 39.700 38.000 -0.053 0.000 1.366 68 I HN 0.464 nan 8.210 nan 0.000 0.466 69 P HA 0.044 nan 4.420 nan 0.000 0.268 69 P C 0.884 178.172 177.300 -0.019 0.000 1.208 69 P CA 0.401 63.491 63.100 -0.017 0.000 0.777 69 P CB 0.535 32.225 31.700 -0.017 0.000 0.875 70 G N 0.181 108.973 108.800 -0.013 0.000 2.186 70 G HA2 -0.211 3.749 3.960 0.000 0.000 0.266 70 G HA3 -0.211 3.749 3.960 0.000 0.000 0.266 70 G C -0.119 174.772 174.900 -0.014 0.000 0.982 70 G CA 0.280 45.372 45.100 -0.013 0.000 0.670 70 G HN 0.529 nan 8.290 nan 0.000 0.533 71 V N 0.618 120.525 119.914 -0.013 0.000 2.409 71 V HA 0.395 4.515 4.120 0.000 0.000 0.290 71 V C 1.353 177.449 176.094 0.003 0.000 1.017 71 V CA -0.170 62.124 62.300 -0.011 0.000 0.841 71 V CB 1.468 33.275 31.823 -0.027 0.000 1.003 71 V HN 0.300 nan 8.190 nan 0.000 0.426 72 K N 3.218 123.628 120.400 0.017 0.000 2.000 72 K HA -0.146 4.174 4.320 0.000 0.000 0.218 72 K C 0.975 177.592 176.600 0.027 0.000 1.053 72 K CA 1.711 58.013 56.287 0.025 0.000 0.946 72 K CB 0.140 32.664 32.500 0.039 0.000 0.723 72 K HN 0.866 nan 8.250 nan 0.000 0.446 73 E N 2.364 122.587 120.200 0.038 0.000 2.437 73 E HA -0.022 4.328 4.350 0.000 0.000 0.263 73 E C -0.686 175.925 176.600 0.018 0.000 1.030 73 E CA 0.246 56.667 56.400 0.035 0.000 0.934 73 E CB 0.125 29.853 29.700 0.047 0.000 0.943 73 E HN 0.211 nan 8.360 nan 0.000 0.444 74 D N 0.902 121.315 120.400 0.021 0.000 2.294 74 D HA 0.131 4.771 4.640 0.000 0.000 0.250 74 D C 1.184 177.487 176.300 0.005 0.000 1.058 74 D CA -0.714 53.298 54.000 0.019 0.000 0.950 74 D CB 1.097 41.920 40.800 0.038 0.000 1.158 74 D HN 0.140 nan 8.370 nan 0.000 0.453 75 V N 1.130 121.042 119.914 -0.003 0.000 2.313 75 V HA -0.284 3.836 4.120 0.000 0.000 0.253 75 V C 2.146 178.222 176.094 -0.029 0.000 1.070 75 V CA 1.568 63.854 62.300 -0.024 0.000 1.057 75 V CB -0.523 31.281 31.823 -0.032 0.000 0.653 75 V HN 0.510 nan 8.190 nan 0.000 0.450 76 V N -0.548 119.351 119.914 -0.026 0.000 2.343 76 V HA -0.286 3.834 4.120 0.000 0.000 0.247 76 V C 2.398 178.484 176.094 -0.013 0.000 1.051 76 V CA 2.310 64.586 62.300 -0.039 0.000 1.036 76 V CB -0.586 31.223 31.823 -0.024 0.000 0.654 76 V HN 0.627 nan 8.190 nan 0.000 0.451 77 E N -0.194 120.009 120.200 0.005 0.000 2.150 77 E HA -0.160 4.190 4.350 0.000 0.000 0.193 77 E C 2.082 178.691 176.600 0.015 0.000 0.985 77 E CA 1.127 57.537 56.400 0.016 0.000 0.814 77 E CB -0.059 29.658 29.700 0.027 0.000 0.752 77 E HN 0.655 nan 8.360 nan 0.000 0.466 78 I N 0.653 121.224 120.570 0.003 0.000 2.235 78 I HA -0.180 3.990 4.170 0.000 0.000 0.241 78 I C 2.419 178.536 176.117 0.000 0.000 1.085 78 I CA 0.579 61.876 61.300 -0.005 0.000 1.378 78 I CB -0.402 37.583 38.000 -0.024 0.000 1.076 78 I HN 0.207 nan 8.210 nan 0.000 0.415 79 I N -0.072 120.493 120.570 -0.007 0.000 2.423 79 I HA -0.229 3.941 4.170 0.000 0.000 0.254 79 I C 2.272 178.389 176.117 0.001 0.000 1.151 79 I CA 1.587 62.886 61.300 -0.003 0.000 1.421 79 I CB -0.664 37.324 38.000 -0.020 0.000 1.079 79 I HN 0.184 nan 8.210 nan 0.000 0.431 80 L N 0.867 122.090 121.223 0.001 0.000 2.027 80 L HA -0.186 4.154 4.340 0.000 0.000 0.206 80 L C 2.325 179.205 176.870 0.016 0.000 1.074 80 L CA 1.864 56.708 54.840 0.007 0.000 0.745 80 L CB -0.501 41.563 42.059 0.009 0.000 0.898 80 L HN 0.344 nan 8.230 nan 0.000 0.433 81 N N -0.670 118.044 118.700 0.024 0.000 2.223 81 N HA -0.189 4.551 4.740 0.000 0.000 0.185 81 N C 1.852 177.385 175.510 0.039 0.000 1.016 81 N CA 1.011 54.082 53.050 0.035 0.000 0.863 81 N CB -0.055 38.457 38.487 0.042 0.000 0.983 81 N HN 0.308 nan 8.380 nan 0.000 0.429 82 L N 0.751 121.997 121.223 0.038 0.000 2.093 82 L HA -0.134 4.206 4.340 0.000 0.000 0.208 82 L C 2.070 178.956 176.870 0.028 0.000 1.085 82 L CA 1.010 55.883 54.840 0.054 0.000 0.755 82 L CB -0.267 41.827 42.059 0.059 0.000 0.904 82 L HN 0.128 nan 8.230 nan 0.000 0.435 83 K N -0.087 120.318 120.400 0.008 0.000 2.360 83 K HA -0.207 4.113 4.320 0.000 0.000 0.201 83 K C 1.769 178.365 176.600 -0.008 0.000 1.046 83 K CA 0.928 57.206 56.287 -0.015 0.000 0.945 83 K CB 0.041 32.530 32.500 -0.019 0.000 0.750 83 K HN 0.135 nan 8.250 nan 0.000 0.464 84 E N 0.953 121.159 120.200 0.011 0.000 2.435 84 E HA -0.040 4.310 4.350 0.000 0.000 0.195 84 E C -0.090 176.524 176.600 0.022 0.000 1.029 84 E CA -0.032 56.377 56.400 0.016 0.000 0.865 84 E CB 0.114 29.828 29.700 0.025 0.000 0.833 84 E HN 0.046 nan 8.360 nan 0.000 0.510 85 L N 1.096 122.336 121.223 0.029 0.000 2.418 85 L HA 0.204 4.544 4.340 0.000 0.000 0.274 85 L C -0.628 176.242 176.870 -0.000 0.000 1.135 85 L CA -0.088 54.772 54.840 0.033 0.000 0.870 85 L CB 1.186 43.276 42.059 0.051 0.000 1.154 85 L HN -0.126 nan 8.230 nan 0.000 0.462 86 V N 7.645 127.558 119.914 -0.002 0.000 2.328 86 V HA 0.587 4.707 4.120 0.000 0.000 0.278 86 V C -0.281 175.785 176.094 -0.047 0.000 1.021 86 V CA -0.202 62.084 62.300 -0.023 0.000 0.838 86 V CB 1.460 33.278 31.823 -0.008 0.000 0.999 86 V HN 0.794 nan 8.190 nan 0.000 0.447 87 V N 4.519 124.377 119.914 -0.093 0.000 2.850 87 V HA 0.763 4.883 4.120 0.000 0.000 0.315 87 V C -0.227 175.717 176.094 -0.250 0.000 1.064 87 V CA -1.009 61.213 62.300 -0.130 0.000 0.979 87 V CB 1.708 33.469 31.823 -0.103 0.000 1.039 87 V HN 0.997 nan 8.190 nan 0.000 0.452 88 R N 2.564 122.933 120.500 -0.219 0.000 2.575 88 R HA 0.496 4.837 4.340 0.000 0.000 0.292 88 R C -1.659 174.553 176.300 -0.146 0.000 1.246 88 R CA -0.473 55.468 56.100 -0.265 0.000 0.973 88 R CB 0.930 31.164 30.300 -0.110 0.000 1.187 88 R HN 0.711 nan 8.270 nan 0.000 0.478 89 F N 2.892 122.840 119.950 -0.003 0.000 2.375 89 F HA 0.339 4.866 4.527 0.000 0.000 0.313 89 F C 1.036 176.834 175.800 -0.003 0.000 1.176 89 F CA -1.117 56.878 58.000 -0.009 0.000 1.142 89 F CB 0.348 39.339 39.000 -0.015 0.000 1.275 89 F HN 0.325 nan 8.300 nan 0.000 0.544 90 L N 0.031 121.386 121.223 0.220 0.000 2.609 90 L HA 0.271 4.612 4.340 0.000 0.000 0.230 90 L C -0.241 176.689 176.870 0.099 0.000 1.087 90 L CA 0.437 55.346 54.840 0.115 0.000 0.874 90 L CB -0.329 41.777 42.059 0.077 0.000 1.114 90 L HN 0.778 nan 8.230 nan 0.000 0.488 91 N N -2.397 116.370 118.700 0.113 0.000 2.598 91 N HA 0.277 5.017 4.740 0.000 0.000 0.263 91 N C -2.379 173.163 175.510 0.054 0.000 1.254 91 N CA -1.148 51.942 53.050 0.066 0.000 0.863 91 N CB 1.825 40.331 38.487 0.033 0.000 1.586 91 N HN -0.398 nan 8.380 nan 0.000 0.491 92 P HA -0.184 nan 4.420 nan 0.000 0.218 92 P C 0.945 178.232 177.300 -0.022 0.000 1.152 92 P CA 1.296 64.403 63.100 0.013 0.000 0.857 92 P CB 0.188 31.891 31.700 0.005 0.000 0.787 93 S N -1.458 114.224 115.700 -0.030 0.000 2.440 93 S HA -0.121 4.349 4.470 0.000 0.000 0.240 93 S C 0.731 175.270 174.600 -0.102 0.000 1.014 93 S CA 0.752 58.920 58.200 -0.053 0.000 0.980 93 S CB -0.799 62.376 63.200 -0.042 0.000 0.775 93 S HN -0.004 nan 8.310 nan 0.000 0.499 94 L N 2.133 123.272 121.223 -0.141 0.000 2.397 94 L HA 0.333 4.673 4.340 0.000 0.000 0.263 94 L C 1.108 177.747 176.870 -0.385 0.000 1.136 94 L CA -0.054 54.593 54.840 -0.321 0.000 1.019 94 L CB 0.687 42.464 42.059 -0.470 0.000 1.352 94 L HN 0.126 nan 8.230 nan 0.000 0.420 95 Q N 0.111 119.760 119.800 -0.252 0.000 2.134 95 Q HA 0.043 4.383 4.340 0.000 0.000 0.195 95 Q C 0.708 176.585 176.000 -0.205 0.000 0.958 95 Q CA 0.894 56.596 55.803 -0.169 0.000 0.840 95 Q CB 0.422 29.100 28.738 -0.100 0.000 0.918 95 Q HN 0.535 nan 8.270 nan 0.000 0.467 96 T N 0.552 114.974 114.554 -0.221 0.000 2.864 96 T HA 0.467 4.817 4.350 0.000 0.000 0.299 96 T C -1.238 173.326 174.700 -0.227 0.000 1.011 96 T CA -0.576 61.415 62.100 -0.181 0.000 0.975 96 T CB 0.916 69.724 68.868 -0.099 0.000 0.962 96 T HN -0.140 nan 8.240 nan 0.000 0.448 97 V N 5.671 125.419 119.914 -0.276 0.000 2.370 97 V HA 0.440 4.560 4.120 0.000 0.000 0.283 97 V C 0.535 176.569 176.094 -0.101 0.000 1.023 97 V CA -0.708 61.455 62.300 -0.228 0.000 0.857 97 V CB 1.720 33.339 31.823 -0.341 0.000 0.985 97 V HN 0.985 nan 8.190 nan 0.000 0.443 98 T N 6.830 121.342 114.554 -0.070 0.000 2.762 98 T HA 0.477 4.827 4.350 0.000 0.000 0.303 98 T C -0.186 174.506 174.700 -0.014 0.000 0.977 98 T CA -0.282 61.801 62.100 -0.028 0.000 0.961 98 T CB 0.307 69.169 68.868 -0.010 0.000 0.944 98 T HN 0.230 nan 8.240 nan 0.000 0.481 99 L N 3.924 125.126 121.223 -0.036 0.000 2.367 99 L HA 0.469 4.809 4.340 0.000 0.000 0.275 99 L C -0.105 176.867 176.870 0.171 0.000 1.129 99 L CA -0.093 54.724 54.840 -0.039 0.000 0.839 99 L CB 0.653 42.450 42.059 -0.436 0.000 1.133 99 L HN 0.526 nan 8.230 nan 0.000 0.453 100 L N 4.824 126.190 121.223 0.238 0.000 2.346 100 L HA 0.824 5.164 4.340 0.000 0.000 0.274 100 L C -1.174 175.848 176.870 0.253 0.000 1.007 100 L CA -0.485 54.491 54.840 0.226 0.000 0.818 100 L CB 1.739 43.871 42.059 0.121 0.000 1.284 100 L HN 0.611 nan 8.230 nan 0.000 0.424 101 L N 4.480 125.775 121.223 0.119 0.000 2.549 101 L HA 0.649 4.989 4.340 0.000 0.000 0.259 101 L C -1.971 174.852 176.870 -0.078 0.000 0.934 101 L CA -0.335 54.474 54.840 -0.052 0.000 0.865 101 L CB 1.832 43.656 42.059 -0.391 0.000 1.352 101 L HN 0.660 nan 8.230 nan 0.000 0.410 102 K N 3.960 124.312 120.400 -0.081 0.000 2.581 102 K HA 0.901 5.221 4.320 0.000 0.000 0.249 102 K C -1.771 174.784 176.600 -0.077 0.000 0.966 102 K CA -0.567 55.677 56.287 -0.073 0.000 0.811 102 K CB 2.115 34.592 32.500 -0.039 0.000 1.223 102 K HN 0.781 nan 8.250 nan 0.000 0.438 103 A N 2.857 125.625 122.820 -0.087 0.000 2.475 103 A HA 0.687 5.007 4.320 0.000 0.000 0.301 103 A C -1.198 176.348 177.584 -0.063 0.000 1.059 103 A CA -0.694 51.297 52.037 -0.076 0.000 0.710 103 A CB 1.513 20.455 19.000 -0.097 0.000 1.288 103 A HN 0.739 nan 8.150 nan 0.000 0.408 104 E N 0.215 120.387 120.200 -0.047 0.000 2.392 104 E HA 0.656 5.006 4.350 0.000 0.000 0.269 104 E C 0.347 176.928 176.600 -0.031 0.000 0.924 104 E CA 0.010 56.386 56.400 -0.039 0.000 0.784 104 E CB 2.035 31.716 29.700 -0.032 0.000 1.292 104 E HN 1.886 nan 8.360 nan 0.000 0.447 105 G N 1.690 110.474 108.800 -0.027 0.000 2.553 105 G HA2 -0.210 3.750 3.960 0.000 0.000 0.242 105 G HA3 -0.210 3.750 3.960 0.000 0.000 0.242 105 G C -2.284 172.605 174.900 -0.018 0.000 1.277 105 G CA -0.432 44.656 45.100 -0.020 0.000 0.910 105 G HN 0.466 nan 8.290 nan 0.000 0.576 106 P HA 0.224 nan 4.420 nan 0.000 0.269 106 P C 0.055 177.351 177.300 -0.007 0.000 1.601 106 P CA 0.880 63.975 63.100 -0.008 0.000 0.831 106 P CB -0.162 31.535 31.700 -0.006 0.000 1.688 107 K N 0.497 120.889 120.400 -0.013 0.000 2.267 107 K HA 0.306 4.626 4.320 0.000 0.000 0.246 107 K C -0.587 176.006 176.600 -0.013 0.000 0.954 107 K CA -0.738 55.541 56.287 -0.014 0.000 0.824 107 K CB 1.660 34.146 32.500 -0.024 0.000 1.167 107 K HN -0.094 nan 8.250 nan 0.000 0.431 108 E N 1.909 122.109 120.200 -0.001 0.000 2.229 108 E HA 0.155 4.505 4.350 0.000 0.000 0.283 108 E C -0.816 175.754 176.600 -0.050 0.000 1.030 108 E CA -0.713 55.695 56.400 0.012 0.000 0.836 108 E CB 1.784 31.529 29.700 0.076 0.000 1.068 108 E HN 0.228 nan 8.360 nan 0.000 0.401 109 V N 5.404 125.240 119.914 -0.130 0.000 2.368 109 V HA 0.103 4.223 4.120 0.000 0.000 0.266 109 V C 0.389 176.352 176.094 -0.218 0.000 1.045 109 V CA -0.300 61.888 62.300 -0.187 0.000 0.899 109 V CB 0.167 31.853 31.823 -0.228 0.000 1.006 109 V HN 0.499 nan 8.190 nan 0.000 0.470 110 K N 3.246 123.562 120.400 -0.139 0.000 2.210 110 K HA 0.648 4.968 4.320 0.000 0.000 0.236 110 K C 1.149 177.694 176.600 -0.090 0.000 1.016 110 K CA -0.370 55.867 56.287 -0.083 0.000 0.913 110 K CB 1.667 34.161 32.500 -0.011 0.000 1.141 110 K HN 0.486 nan 8.250 nan 0.000 0.462 111 A N 0.895 123.730 122.820 0.024 0.000 2.168 111 A HA -0.117 4.203 4.320 0.000 0.000 0.215 111 A C 1.720 179.453 177.584 0.248 0.000 1.152 111 A CA 0.858 53.007 52.037 0.187 0.000 0.716 111 A CB -0.432 18.731 19.000 0.272 0.000 0.794 111 A HN 0.700 nan 8.150 nan 0.000 0.465 112 R N -0.810 119.755 120.500 0.109 0.000 2.299 112 R HA 0.029 4.369 4.340 0.000 0.000 0.197 112 R C 0.102 176.446 176.300 0.073 0.000 0.971 112 R CA 1.176 57.340 56.100 0.107 0.000 1.030 112 R CB -0.457 29.881 30.300 0.063 0.000 0.932 112 R HN 0.176 nan 8.270 nan 0.000 0.477 113 D N 0.604 120.995 120.400 -0.015 0.000 2.363 113 D HA 0.043 4.683 4.640 0.000 0.000 0.220 113 D C -0.429 175.825 176.300 -0.076 0.000 0.994 113 D CA 0.434 54.386 54.000 -0.081 0.000 0.890 113 D CB -0.040 40.657 40.800 -0.172 0.000 0.906 113 D HN 0.099 nan 8.370 nan 0.000 0.530 114 F N 0.783 120.735 119.950 0.002 0.000 2.543 114 F HA 0.078 4.605 4.527 0.000 0.000 0.375 114 F C 0.707 176.514 175.800 0.011 0.000 1.075 114 F CA -1.004 57.001 58.000 0.008 0.000 1.225 114 F CB 0.406 39.415 39.000 0.016 0.000 1.099 114 F HN -0.149 nan 8.300 nan 0.000 0.561 115 L N 7.488 128.835 121.223 0.207 0.000 2.559 115 L HA 0.161 4.501 4.340 0.000 0.000 0.274 115 L C -2.097 174.845 176.870 0.120 0.000 1.205 115 L CA -1.541 53.373 54.840 0.124 0.000 0.907 115 L CB -0.443 41.669 42.059 0.088 0.000 1.153 115 L HN 0.327 nan 8.230 nan 0.000 0.490 116 P HA 0.066 nan 4.420 nan 0.000 0.264 116 P C -1.151 176.177 177.300 0.048 0.000 1.183 116 P CA -0.036 63.104 63.100 0.068 0.000 0.763 116 P CB 0.484 32.216 31.700 0.054 0.000 0.807 117 V N 2.649 122.585 119.914 0.037 0.000 2.513 117 V HA 0.384 4.504 4.120 0.000 0.000 0.299 117 V C 1.346 177.453 176.094 0.021 0.000 1.035 117 V CA -0.123 62.189 62.300 0.020 0.000 0.889 117 V CB 1.036 32.861 31.823 0.003 0.000 0.988 117 V HN 0.706 nan 8.190 nan 0.000 0.440 118 A N 3.191 126.018 122.820 0.012 0.000 1.863 118 A HA -0.225 4.095 4.320 0.000 0.000 0.218 118 A C 1.449 179.045 177.584 0.021 0.000 1.233 118 A CA 2.630 54.675 52.037 0.013 0.000 0.655 118 A CB -0.489 18.513 19.000 0.003 0.000 0.839 118 A HN 0.861 nan 8.150 nan 0.000 0.454 119 D N -1.798 118.612 120.400 0.017 0.000 2.339 119 D HA 0.272 4.912 4.640 0.000 0.000 0.217 119 D C 0.024 176.374 176.300 0.083 0.000 1.050 119 D CA 0.125 54.147 54.000 0.037 0.000 0.856 119 D CB 0.341 41.150 40.800 0.016 0.000 0.922 119 D HN 0.175 nan 8.370 nan 0.000 0.518 120 V N 0.342 120.307 119.914 0.086 0.000 2.630 120 V HA 0.372 4.492 4.120 0.000 0.000 0.305 120 V C -0.747 175.405 176.094 0.097 0.000 1.046 120 V CA -0.639 61.758 62.300 0.160 0.000 0.934 120 V CB 2.551 34.487 31.823 0.187 0.000 1.003 120 V HN -0.095 nan 8.190 nan 0.000 0.451 121 E N 4.408 124.659 120.200 0.085 0.000 2.288 121 E HA 0.529 4.879 4.350 0.000 0.000 0.268 121 E C -1.559 175.053 176.600 0.020 0.000 0.885 121 E CA -0.769 55.658 56.400 0.045 0.000 0.767 121 E CB 2.091 31.813 29.700 0.038 0.000 1.220 121 E HN 0.676 nan 8.360 nan 0.000 0.427 122 I N 4.845 125.429 120.570 0.022 0.000 2.405 122 I HA 0.167 4.337 4.170 0.000 0.000 0.280 122 I C 0.456 176.591 176.117 0.030 0.000 1.027 122 I CA -0.361 60.948 61.300 0.015 0.000 1.161 122 I CB 1.091 39.111 38.000 0.033 0.000 1.300 122 I HN 0.610 nan 8.210 nan 0.000 0.463 123 M N 3.637 123.248 119.600 0.018 0.000 2.561 123 M HA 0.072 4.552 4.480 0.000 0.000 0.238 123 M C 0.720 177.041 176.300 0.034 0.000 1.131 123 M CA 0.609 55.925 55.300 0.027 0.000 1.046 123 M CB -0.389 32.223 32.600 0.020 0.000 1.532 123 M HN 0.348 nan 8.290 nan 0.000 0.497 124 N N -0.079 118.645 118.700 0.040 0.000 3.170 124 N HA 0.199 4.939 4.740 0.000 0.000 0.305 124 N C -2.143 173.411 175.510 0.073 0.000 1.499 124 N CA -1.982 51.098 53.050 0.051 0.000 1.110 124 N CB 0.386 38.901 38.487 0.047 0.000 1.390 124 N HN 0.001 nan 8.380 nan 0.000 0.508 125 P HA -0.104 nan 4.420 nan 0.000 0.210 125 P C 0.642 177.984 177.300 0.069 0.000 1.189 125 P CA 1.184 64.329 63.100 0.075 0.000 0.920 125 P CB 0.311 32.045 31.700 0.058 0.000 0.782 126 D N -0.682 119.752 120.400 0.057 0.000 2.378 126 D HA -0.018 4.622 4.640 0.000 0.000 0.227 126 D C 0.653 176.994 176.300 0.069 0.000 1.012 126 D CA -0.048 53.986 54.000 0.055 0.000 0.905 126 D CB -0.311 40.517 40.800 0.046 0.000 0.895 126 D HN 0.028 nan 8.370 nan 0.000 0.532 127 L N 1.451 122.717 121.223 0.072 0.000 2.578 127 L HA -0.051 4.289 4.340 0.000 0.000 0.279 127 L C -0.095 176.828 176.870 0.088 0.000 1.227 127 L CA 0.166 55.055 54.840 0.082 0.000 0.900 127 L CB 0.374 42.480 42.059 0.080 0.000 1.144 127 L HN -0.072 nan 8.230 nan 0.000 0.496 128 H N 5.372 124.450 119.070 0.013 0.000 2.782 128 H HA 0.279 4.835 4.556 0.000 0.000 0.285 128 H C 0.664 175.991 175.328 -0.002 0.000 1.093 128 H CA -0.356 55.692 56.048 -0.000 0.000 1.410 128 H CB 0.587 30.347 29.762 -0.004 0.000 1.439 128 H HN 0.662 nan 8.280 nan 0.000 0.469 129 I N 3.362 123.651 120.570 -0.467 0.000 2.429 129 I HA 0.260 4.430 4.170 0.000 0.000 0.247 129 I C 0.990 176.813 176.117 -0.489 0.000 1.099 129 I CA 0.905 61.998 61.300 -0.344 0.000 1.422 129 I CB -1.140 36.711 38.000 -0.249 0.000 1.112 129 I HN 0.625 nan 8.210 nan 0.000 0.430 130 A N 0.458 122.804 122.820 -0.791 0.000 2.586 130 A HA 0.564 4.885 4.320 0.000 0.000 0.291 130 A C -0.511 176.945 177.584 -0.215 0.000 1.062 130 A CA -0.254 51.539 52.037 -0.406 0.000 0.666 130 A CB 0.743 19.637 19.000 -0.177 0.000 1.281 130 A HN 0.169 nan 8.150 nan 0.000 0.421 131 T N -0.282 114.323 114.554 0.085 0.000 2.788 131 T HA 0.627 4.977 4.350 0.000 0.000 0.296 131 T C -0.868 173.852 174.700 0.033 0.000 1.009 131 T CA -0.415 61.758 62.100 0.121 0.000 0.949 131 T CB 0.350 69.303 68.868 0.142 0.000 0.946 131 T HN 0.486 nan 8.240 nan 0.000 0.453 132 L N 3.356 124.582 121.223 0.006 0.000 2.295 132 L HA 0.477 4.817 4.340 0.000 0.000 0.285 132 L C 1.175 178.043 176.870 -0.003 0.000 1.035 132 L CA -0.217 54.617 54.840 -0.010 0.000 0.806 132 L CB 1.327 43.368 42.059 -0.030 0.000 1.214 132 L HN 0.913 nan 8.230 nan 0.000 0.426 133 E N 2.525 122.723 120.200 -0.004 0.000 2.110 133 E HA 0.095 4.446 4.350 0.000 0.000 0.220 133 E C -0.501 176.095 176.600 -0.007 0.000 0.893 133 E CA 0.332 56.730 56.400 -0.003 0.000 1.027 133 E CB 0.469 30.168 29.700 -0.002 0.000 1.017 133 E HN 0.519 nan 8.360 nan 0.000 0.522 134 E N -1.373 118.822 120.200 -0.008 0.000 2.331 134 E HA 0.305 4.655 4.350 0.000 0.000 0.275 134 E C -0.469 176.123 176.600 -0.012 0.000 0.895 134 E CA -0.037 56.357 56.400 -0.010 0.000 0.753 134 E CB 1.741 31.437 29.700 -0.007 0.000 1.216 134 E HN 0.687 nan 8.360 nan 0.000 0.434 135 G N 1.976 110.768 108.800 -0.014 0.000 2.283 135 G HA2 -0.264 3.696 3.960 0.000 0.000 0.280 135 G HA3 -0.264 3.696 3.960 0.000 0.000 0.280 135 G C 0.534 175.422 174.900 -0.020 0.000 1.029 135 G CA 0.315 45.405 45.100 -0.016 0.000 0.840 135 G HN 0.609 nan 8.290 nan 0.000 0.505 136 G N -0.014 108.772 108.800 -0.023 0.000 2.448 136 G HA2 0.536 4.496 3.960 0.000 0.000 0.309 136 G HA3 0.536 4.496 3.960 0.000 0.000 0.309 136 G C 0.280 175.158 174.900 -0.038 0.000 1.027 136 G CA -0.723 44.360 45.100 -0.029 0.000 1.104 136 G HN 0.525 nan 8.290 nan 0.000 0.428 137 R N 2.292 122.767 120.500 -0.041 0.000 2.215 137 R HA 0.341 4.681 4.340 0.000 0.000 0.337 137 R C -1.063 175.199 176.300 -0.063 0.000 1.010 137 R CA -0.777 55.294 56.100 -0.048 0.000 0.871 137 R CB 1.644 31.918 30.300 -0.043 0.000 1.134 137 R HN 0.387 nan 8.270 nan 0.000 0.477 138 L N 3.382 124.562 121.223 -0.072 0.000 2.388 138 L HA 0.412 4.752 4.340 0.000 0.000 0.267 138 L C -1.310 175.505 176.870 -0.091 0.000 0.995 138 L CA -0.355 54.431 54.840 -0.089 0.000 0.864 138 L CB 1.324 43.325 42.059 -0.097 0.000 1.216 138 L HN 0.451 nan 8.230 nan 0.000 0.430 139 N N 6.680 125.323 118.700 -0.094 0.000 2.483 139 N HA 0.619 5.359 4.740 0.000 0.000 0.267 139 N C -1.223 174.236 175.510 -0.085 0.000 0.998 139 N CA -0.339 52.665 53.050 -0.076 0.000 0.918 139 N CB 1.427 39.880 38.487 -0.056 0.000 1.215 139 N HN 0.854 nan 8.380 nan 0.000 0.500 140 M N 0.758 120.330 119.600 -0.048 0.000 2.631 140 M HA 0.663 5.143 4.480 0.000 0.000 0.288 140 M C -1.478 174.870 176.300 0.082 0.000 1.260 140 M CA -0.682 54.610 55.300 -0.013 0.000 0.842 140 M CB 2.374 34.960 32.600 -0.024 0.000 1.743 140 M HN 0.014 nan 8.290 nan 0.000 0.461 141 E N 1.594 121.875 120.200 0.135 0.000 2.267 141 E HA 0.462 4.812 4.350 0.000 0.000 0.248 141 E C -1.095 175.599 176.600 0.156 0.000 0.899 141 E CA -0.783 55.715 56.400 0.163 0.000 0.764 141 E CB 1.915 31.716 29.700 0.168 0.000 1.227 141 E HN 0.619 nan 8.360 nan 0.000 0.421 142 V N 0.965 120.979 119.914 0.166 0.000 2.350 142 V HA 0.586 4.706 4.120 0.000 0.000 0.276 142 V C 0.188 176.311 176.094 0.049 0.000 1.028 142 V CA -1.070 61.301 62.300 0.118 0.000 0.860 142 V CB 1.136 33.056 31.823 0.162 0.000 0.990 142 V HN 0.494 nan 8.190 nan 0.000 0.453 143 R N 4.307 124.827 120.500 0.034 0.000 2.641 143 R HA 0.649 4.989 4.340 0.000 0.000 0.269 143 R C -0.847 175.462 176.300 0.015 0.000 1.074 143 R CA 0.093 56.197 56.100 0.008 0.000 1.133 143 R CB 1.138 31.435 30.300 -0.005 0.000 1.029 143 R HN 0.737 nan 8.270 nan 0.000 0.488 144 V N 3.268 123.203 119.914 0.034 0.000 2.808 144 V HA 0.425 4.545 4.120 0.000 0.000 0.308 144 V C -1.034 175.177 176.094 0.196 0.000 1.099 144 V CA -0.809 61.568 62.300 0.127 0.000 0.920 144 V CB 2.210 34.147 31.823 0.189 0.000 1.014 144 V HN 0.904 nan 8.190 nan 0.000 0.425 145 D N 1.285 121.860 120.400 0.292 0.000 2.592 145 D HA 0.614 5.254 4.640 0.000 0.000 0.263 145 D C -0.732 175.770 176.300 0.338 0.000 1.132 145 D CA -0.799 53.361 54.000 0.267 0.000 0.996 145 D CB 1.939 42.816 40.800 0.128 0.000 1.442 145 D HN 0.471 nan 8.370 nan 0.000 0.486 146 R N 0.342 120.941 120.500 0.165 0.000 2.310 146 R HA 0.721 5.061 4.340 0.000 0.000 0.324 146 R C -0.522 175.549 176.300 -0.380 0.000 0.955 146 R CA -0.367 55.735 56.100 0.003 0.000 0.830 146 R CB 0.822 31.238 30.300 0.192 0.000 1.154 146 R HN 0.596 nan 8.270 nan 0.000 0.458 147 G N 1.547 109.825 108.800 -0.870 0.000 2.846 147 G HA2 0.534 4.494 3.960 0.000 0.000 0.299 147 G HA3 0.534 4.494 3.960 0.000 0.000 0.299 147 G C -1.632 172.832 174.900 -0.726 0.000 1.242 147 G CA -0.365 44.091 45.100 -1.074 0.000 0.800 147 G HN 0.376 nan 8.290 nan 0.000 0.538 148 V N 0.032 119.677 119.914 -0.447 0.000 2.808 148 V HA 0.799 4.919 4.120 0.000 0.000 0.308 148 V C 0.875 177.105 176.094 0.226 0.000 1.099 148 V CA 0.541 62.829 62.300 -0.020 0.000 0.920 148 V CB 0.676 32.493 31.823 -0.011 0.000 1.014 148 V HN 2.418 nan 8.190 nan 0.000 0.425 149 G N 3.141 112.124 108.800 0.305 0.000 2.525 149 G HA2 -0.233 3.727 3.960 0.000 0.000 0.248 149 G HA3 -0.233 3.727 3.960 0.000 0.000 0.248 149 G C -0.979 174.156 174.900 0.393 0.000 1.238 149 G CA 0.565 45.849 45.100 0.307 0.000 0.926 149 G HN 1.659 nan 8.290 nan 0.000 0.574 150 Y N -0.014 120.385 120.300 0.166 0.000 2.328 150 Y HA 0.618 5.168 4.550 0.000 0.000 0.336 150 Y C -0.188 175.770 175.900 0.098 0.000 0.960 150 Y CA -0.867 57.277 58.100 0.074 0.000 1.134 150 Y CB 1.946 40.422 38.460 0.026 0.000 1.166 150 Y HN 0.607 nan 8.280 nan 0.000 0.464 151 V N 8.920 128.570 119.914 -0.440 0.000 2.349 151 V HA 0.373 4.493 4.120 0.000 0.000 0.284 151 V C -2.368 173.364 176.094 -0.603 0.000 1.014 151 V CA -2.185 59.950 62.300 -0.275 0.000 0.826 151 V CB 1.264 33.184 31.823 0.161 0.000 1.009 151 V HN 0.730 nan 8.190 nan 0.000 0.431 152 P HA 0.089 nan 4.420 nan 0.000 0.266 152 P C 0.831 177.794 177.300 -0.562 0.000 1.195 152 P CA 0.119 62.965 63.100 -0.424 0.000 0.768 152 P CB 0.898 32.529 31.700 -0.114 0.000 0.838 153 A N 3.304 125.878 122.820 -0.410 0.000 2.084 153 A HA -0.230 4.090 4.320 0.000 0.000 0.221 153 A C 1.658 179.030 177.584 -0.353 0.000 1.161 153 A CA 1.720 53.533 52.037 -0.374 0.000 0.653 153 A CB -0.846 18.116 19.000 -0.063 0.000 0.802 153 A HN 0.520 nan 8.150 nan 0.000 0.457 154 E N -0.226 119.822 120.200 -0.254 0.000 2.112 154 E HA -0.042 4.308 4.350 0.000 0.000 0.190 154 E C 1.930 178.437 176.600 -0.155 0.000 0.979 154 E CA 1.151 57.469 56.400 -0.137 0.000 0.814 154 E CB -0.165 29.494 29.700 -0.068 0.000 0.762 154 E HN 0.642 nan 8.360 nan 0.000 0.460 155 K N 0.116 120.370 120.400 -0.243 0.000 2.001 155 K HA -0.125 4.195 4.320 0.000 0.000 0.208 155 K C 2.235 178.779 176.600 -0.094 0.000 1.048 155 K CA 1.605 57.801 56.287 -0.151 0.000 0.932 155 K CB -0.103 32.317 32.500 -0.133 0.000 0.715 155 K HN 0.460 nan 8.250 nan 0.000 0.437 156 H N -1.803 117.269 119.070 0.003 0.000 2.355 156 H HA 0.117 4.673 4.556 0.000 0.000 0.303 156 H C 0.763 176.096 175.328 0.008 0.000 1.061 156 H CA 0.607 56.662 56.048 0.012 0.000 1.368 156 H CB -0.331 29.447 29.762 0.025 0.000 1.412 156 H HN 0.267 nan 8.280 nan 0.000 0.523 157 G N 3.303 112.276 108.800 0.288 0.000 2.387 157 G HA2 -0.209 3.751 3.960 0.000 0.000 0.270 157 G HA3 -0.209 3.751 3.960 0.000 0.000 0.270 157 G C -0.292 174.695 174.900 0.145 0.000 0.957 157 G CA 0.214 45.422 45.100 0.179 0.000 1.352 157 G HN 0.343 nan 8.290 nan 0.000 0.457 158 I N 1.557 122.210 120.570 0.138 0.000 2.428 158 I HA 0.398 4.568 4.170 0.000 0.000 0.289 158 I C 0.404 176.532 176.117 0.017 0.000 1.019 158 I CA -0.389 60.930 61.300 0.032 0.000 1.351 158 I CB 1.563 39.535 38.000 -0.045 0.000 1.412 158 I HN 0.152 nan 8.210 nan 0.000 0.513 159 K N 5.103 125.500 120.400 -0.006 0.000 2.827 159 K HA 0.225 4.545 4.320 0.000 0.000 0.186 159 K C -0.032 176.536 176.600 -0.054 0.000 1.093 159 K CA -0.392 55.880 56.287 -0.025 0.000 0.993 159 K CB 1.035 33.526 32.500 -0.014 0.000 1.199 159 K HN 0.380 nan 8.250 nan 0.000 0.598 160 D N 0.876 121.235 120.400 -0.069 0.000 2.077 160 D HA -0.086 4.554 4.640 0.000 0.000 0.196 160 D C 0.680 176.891 176.300 -0.147 0.000 0.986 160 D CA 1.205 55.152 54.000 -0.089 0.000 0.829 160 D CB 0.386 41.142 40.800 -0.074 0.000 0.983 160 D HN 0.206 nan 8.370 nan 0.000 0.453 161 R N 0.454 120.803 120.500 -0.252 0.000 2.532 161 R HA 0.290 4.630 4.340 0.000 0.000 0.295 161 R C 1.596 177.720 176.300 -0.293 0.000 0.968 161 R CA -0.329 55.535 56.100 -0.393 0.000 0.916 161 R CB 1.190 30.933 30.300 -0.929 0.000 1.124 161 R HN -0.010 nan 8.270 nan 0.000 0.463 162 I N 0.168 120.617 120.570 -0.201 0.000 2.399 162 I HA -0.238 3.932 4.170 0.000 0.000 0.254 162 I C 0.703 176.789 176.117 -0.052 0.000 1.146 162 I CA 1.594 62.838 61.300 -0.093 0.000 1.412 162 I CB -0.278 37.692 38.000 -0.049 0.000 1.076 162 I HN 0.630 nan 8.210 nan 0.000 0.432 163 N N 0.971 119.627 118.700 -0.073 0.000 2.235 163 N HA 0.354 5.094 4.740 0.000 0.000 0.209 163 N C 0.526 176.167 175.510 0.218 0.000 1.122 163 N CA -0.152 52.971 53.050 0.121 0.000 0.845 163 N CB 0.496 39.147 38.487 0.275 0.000 1.004 163 N HN 0.399 nan 8.380 nan 0.000 0.499 164 A N 1.351 124.211 122.820 0.067 0.000 2.406 164 A HA 0.411 4.731 4.320 0.000 0.000 0.243 164 A C 0.139 177.799 177.584 0.125 0.000 1.082 164 A CA -0.156 51.995 52.037 0.190 0.000 0.786 164 A CB 0.087 19.107 19.000 0.033 0.000 1.029 164 A HN 0.367 nan 8.150 nan 0.000 0.495 165 I N -1.227 119.412 120.570 0.115 0.000 2.436 165 I HA 0.595 4.765 4.170 0.000 0.000 0.289 165 I C -2.914 173.235 176.117 0.053 0.000 1.010 165 I CA -2.597 58.742 61.300 0.066 0.000 1.098 165 I CB 2.108 40.126 38.000 0.030 0.000 1.266 165 I HN 0.220 nan 8.210 nan 0.000 0.434 166 P HA 0.247 nan 4.420 nan 0.000 0.272 166 P C -0.844 176.504 177.300 0.080 0.000 1.223 166 P CA -0.191 62.967 63.100 0.096 0.000 0.784 166 P CB 1.058 32.855 31.700 0.162 0.000 0.923 167 V N 1.229 121.207 119.914 0.107 0.000 2.914 167 V HA 0.282 4.402 4.120 0.000 0.000 0.314 167 V C -0.383 175.755 176.094 0.073 0.000 1.084 167 V CA -0.902 61.429 62.300 0.051 0.000 0.963 167 V CB 1.929 33.757 31.823 0.008 0.000 1.025 167 V HN 0.394 nan 8.190 nan 0.000 0.432 168 D N 2.417 122.800 120.400 -0.028 0.000 2.455 168 D HA 0.382 5.022 4.640 0.000 0.000 0.241 168 D C 0.222 176.390 176.300 -0.220 0.000 1.138 168 D CA 0.383 54.296 54.000 -0.145 0.000 0.877 168 D CB 1.119 41.849 40.800 -0.116 0.000 1.187 168 D HN 0.849 nan 8.370 nan 0.000 0.451 169 A N 1.756 124.347 122.820 -0.381 0.000 2.274 169 A HA 0.494 4.814 4.320 0.000 0.000 0.309 169 A C -0.057 177.060 177.584 -0.778 0.000 1.226 169 A CA -0.780 50.848 52.037 -0.682 0.000 0.853 169 A CB 0.593 19.173 19.000 -0.701 0.000 1.146 169 A HN 0.417 nan 8.150 nan 0.000 0.518 170 V N 0.515 120.006 119.914 -0.705 0.000 2.266 170 V HA 0.532 4.653 4.120 0.000 0.000 0.271 170 V C -0.587 175.324 176.094 -0.305 0.000 1.032 170 V CA -0.243 61.860 62.300 -0.329 0.000 0.806 170 V CB -0.392 31.363 31.823 -0.113 0.000 1.052 170 V HN 0.656 nan 8.190 nan 0.000 0.449 171 F N 1.634 121.621 119.950 0.062 0.000 2.695 171 F HA 0.376 4.903 4.527 0.000 0.000 0.303 171 F C 1.583 177.408 175.800 0.042 0.000 1.091 171 F CA -0.067 57.955 58.000 0.038 0.000 1.300 171 F CB 0.334 39.356 39.000 0.037 0.000 1.071 171 F HN 0.548 nan 8.300 nan 0.000 0.578 172 S N 2.249 118.064 115.700 0.192 0.000 2.416 172 S HA 0.240 4.710 4.470 0.000 0.000 0.287 172 S C -1.780 172.886 174.600 0.109 0.000 1.139 172 S CA -1.325 56.960 58.200 0.143 0.000 1.058 172 S CB 0.648 63.921 63.200 0.123 0.000 0.967 172 S HN -0.091 nan 8.310 nan 0.000 0.495 173 P HA 0.123 nan 4.420 nan 0.000 0.252 173 P C -0.732 176.627 177.300 0.098 0.000 1.265 173 P CA 0.254 63.402 63.100 0.081 0.000 0.775 173 P CB 0.101 31.839 31.700 0.064 0.000 1.128 174 V N 0.472 120.452 119.914 0.108 0.000 2.531 174 V HA 0.298 4.418 4.120 0.000 0.000 0.301 174 V C 1.276 177.444 176.094 0.124 0.000 1.034 174 V CA -0.602 61.779 62.300 0.136 0.000 0.865 174 V CB 2.676 34.588 31.823 0.148 0.000 0.995 174 V HN -0.097 nan 8.190 nan 0.000 0.424 175 R N 3.532 124.112 120.500 0.134 0.000 2.075 175 R HA 0.238 4.578 4.340 0.000 0.000 0.220 175 R C 0.388 176.751 176.300 0.105 0.000 1.118 175 R CA 0.699 56.847 56.100 0.079 0.000 0.986 175 R CB 0.480 30.782 30.300 0.004 0.000 0.884 175 R HN 0.802 nan 8.270 nan 0.000 0.439 176 R N -0.806 119.824 120.500 0.217 0.000 2.707 176 R HA 0.509 4.849 4.340 0.000 0.000 0.272 176 R C -1.418 175.152 176.300 0.449 0.000 1.011 176 R CA -0.865 55.398 56.100 0.271 0.000 0.893 176 R CB 1.912 32.308 30.300 0.160 0.000 1.233 176 R HN -0.166 nan 8.270 nan 0.000 0.464 177 V N 0.605 120.726 119.914 0.345 0.000 2.604 177 V HA 0.867 4.987 4.120 0.000 0.000 0.305 177 V C -0.733 175.549 176.094 0.312 0.000 1.043 177 V CA -0.545 61.943 62.300 0.313 0.000 0.888 177 V CB 1.725 33.694 31.823 0.244 0.000 0.995 177 V HN 1.004 nan 8.190 nan 0.000 0.429 178 A N 4.764 127.754 122.820 0.282 0.000 2.459 178 A HA 0.943 5.263 4.320 0.000 0.000 0.296 178 A C -1.240 176.480 177.584 0.227 0.000 1.039 178 A CA -0.464 51.704 52.037 0.219 0.000 0.698 178 A CB 1.479 20.617 19.000 0.230 0.000 1.261 178 A HN 1.211 nan 8.150 nan 0.000 0.405 179 F N 0.050 120.061 119.950 0.100 0.000 2.578 179 F HA 0.821 5.348 4.527 0.000 0.000 0.311 179 F C -0.616 175.228 175.800 0.073 0.000 1.094 179 F CA -0.654 57.395 58.000 0.082 0.000 0.923 179 F CB 1.696 40.745 39.000 0.081 0.000 1.230 179 F HN 0.516 nan 8.300 nan 0.000 0.450 180 Q N 2.276 122.164 119.800 0.146 0.000 2.375 180 Q HA 0.616 4.956 4.340 0.000 0.000 0.271 180 Q C -1.608 174.504 176.000 0.187 0.000 1.074 180 Q CA -1.170 54.670 55.803 0.061 0.000 0.808 180 Q CB 3.339 32.090 28.738 0.022 0.000 1.327 180 Q HN 0.742 nan 8.270 nan 0.000 0.441 181 V N 2.765 122.775 119.914 0.161 0.000 2.266 181 V HA 0.177 4.297 4.120 0.000 0.000 0.271 181 V C -0.174 175.975 176.094 0.092 0.000 1.032 181 V CA -0.607 61.789 62.300 0.160 0.000 0.806 181 V CB 0.820 32.765 31.823 0.202 0.000 1.052 181 V HN 0.696 nan 8.190 nan 0.000 0.449 182 E N 2.663 122.905 120.200 0.071 0.000 2.242 182 E HA 0.395 4.745 4.350 0.000 0.000 0.275 182 E C -1.024 175.599 176.600 0.038 0.000 1.002 182 E CA -0.925 55.502 56.400 0.045 0.000 0.841 182 E CB 1.293 31.014 29.700 0.034 0.000 1.109 182 E HN 0.568 nan 8.360 nan 0.000 0.394 183 D N 2.378 122.794 120.400 0.027 0.000 2.455 183 D HA 0.023 4.663 4.640 0.000 0.000 0.241 183 D C -0.158 176.151 176.300 0.014 0.000 1.138 183 D CA 0.364 54.375 54.000 0.017 0.000 0.877 183 D CB 1.266 42.073 40.800 0.011 0.000 1.187 183 D HN 0.454 nan 8.370 nan 0.000 0.451 184 T N 0.131 114.691 114.554 0.010 0.000 2.893 184 T HA 0.486 4.836 4.350 0.000 0.000 0.291 184 T C -0.674 174.027 174.700 0.001 0.000 1.028 184 T CA -1.176 60.929 62.100 0.008 0.000 0.995 184 T CB 1.233 70.109 68.868 0.014 0.000 1.051 184 T HN 0.506 nan 8.240 nan 0.000 0.470 185 R N 3.371 123.871 120.500 0.001 0.000 2.294 185 R HA 0.727 5.067 4.340 0.000 0.000 0.319 185 R C -1.135 175.164 176.300 -0.002 0.000 0.984 185 R CA -0.912 55.187 56.100 -0.002 0.000 0.861 185 R CB 0.845 31.145 30.300 -0.001 0.000 1.104 185 R HN 0.448 nan 8.270 nan 0.000 0.451 186 L N 4.694 125.913 121.223 -0.006 0.000 2.318 186 L HA 0.391 4.731 4.340 0.000 0.000 0.277 186 L C 1.276 178.142 176.870 -0.006 0.000 1.008 186 L CA 0.136 54.973 54.840 -0.006 0.000 0.846 186 L CB 1.613 43.667 42.059 -0.009 0.000 1.220 186 L HN 1.001 nan 8.230 nan 0.000 0.423 187 G N 3.377 112.174 108.800 -0.004 0.000 2.985 187 G HA2 -0.475 3.485 3.960 0.000 0.000 0.304 187 G HA3 -0.475 3.485 3.960 0.000 0.000 0.304 187 G C 1.013 175.910 174.900 -0.006 0.000 1.164 187 G CA 1.789 46.886 45.100 -0.004 0.000 0.988 187 G HN 0.823 nan 8.290 nan 0.000 0.737 188 Q N -0.836 118.960 119.800 -0.007 0.000 1.984 188 Q HA 0.166 4.506 4.340 0.000 0.000 0.196 188 Q C 1.495 177.489 176.000 -0.011 0.000 0.975 188 Q CA 0.910 56.708 55.803 -0.008 0.000 0.827 188 Q CB 0.122 28.855 28.738 -0.008 0.000 0.894 188 Q HN 0.346 nan 8.270 nan 0.000 0.438 189 R N 0.721 121.213 120.500 -0.015 0.000 2.393 189 R HA 0.273 4.613 4.340 0.000 0.000 0.315 189 R C 0.014 176.302 176.300 -0.019 0.000 0.952 189 R CA 0.060 56.149 56.100 -0.018 0.000 0.842 189 R CB 1.332 31.617 30.300 -0.025 0.000 1.163 189 R HN 0.269 nan 8.270 nan 0.000 0.450 190 T N 1.414 115.958 114.554 -0.015 0.000 2.951 190 T HA -0.079 4.271 4.350 0.000 0.000 0.268 190 T C -0.007 174.682 174.700 -0.017 0.000 1.073 190 T CA 0.941 63.033 62.100 -0.013 0.000 1.134 190 T CB -0.231 68.632 68.868 -0.008 0.000 0.884 190 T HN 0.633 nan 8.240 nan 0.000 0.479 191 D N 2.321 122.707 120.400 -0.024 0.000 2.398 191 D HA 0.268 4.908 4.640 0.000 0.000 0.250 191 D C -0.220 176.052 176.300 -0.047 0.000 1.287 191 D CA 0.129 54.111 54.000 -0.030 0.000 0.992 191 D CB 0.307 41.088 40.800 -0.032 0.000 1.071 191 D HN 0.317 nan 8.370 nan 0.000 0.514 192 L N 1.062 122.263 121.223 -0.037 0.000 2.415 192 L HA 0.365 4.705 4.340 0.000 0.000 0.256 192 L C -0.718 176.138 176.870 -0.023 0.000 1.010 192 L CA -1.087 53.724 54.840 -0.047 0.000 0.826 192 L CB 2.405 44.442 42.059 -0.036 0.000 1.405 192 L HN 0.061 nan 8.230 nan 0.000 0.410 193 D N 0.748 121.134 120.400 -0.024 0.000 2.198 193 D HA 0.464 5.104 4.640 0.000 0.000 0.247 193 D C -0.868 175.456 176.300 0.041 0.000 1.010 193 D CA -0.455 53.556 54.000 0.020 0.000 0.880 193 D CB 2.060 42.883 40.800 0.037 0.000 1.209 193 D HN 0.185 nan 8.370 nan 0.000 0.451 194 K N 2.121 122.559 120.400 0.063 0.000 2.579 194 K HA 0.433 4.754 4.320 0.000 0.000 0.250 194 K C -1.781 174.881 176.600 0.103 0.000 0.952 194 K CA -0.810 55.521 56.287 0.073 0.000 0.857 194 K CB 0.957 33.490 32.500 0.055 0.000 1.123 194 K HN 0.306 nan 8.250 nan 0.000 0.433 195 L N 4.345 125.638 121.223 0.118 0.000 2.272 195 L HA 0.461 4.801 4.340 0.000 0.000 0.289 195 L C -0.801 176.162 176.870 0.155 0.000 1.032 195 L CA 0.177 55.108 54.840 0.151 0.000 0.810 195 L CB 1.504 43.640 42.059 0.129 0.000 1.205 195 L HN 0.681 nan 8.230 nan 0.000 0.422 196 T N 4.202 118.858 114.554 0.169 0.000 2.864 196 T HA 0.546 4.896 4.350 0.000 0.000 0.310 196 T C -0.535 174.276 174.700 0.186 0.000 1.040 196 T CA -0.655 61.533 62.100 0.147 0.000 0.977 196 T CB 0.498 69.412 68.868 0.076 0.000 0.976 196 T HN 0.680 nan 8.240 nan 0.000 0.459 197 L N 2.334 123.689 121.223 0.220 0.000 2.296 197 L HA 0.785 5.125 4.340 0.000 0.000 0.286 197 L C -0.133 176.845 176.870 0.180 0.000 1.023 197 L CA -1.297 53.690 54.840 0.246 0.000 0.812 197 L CB 1.272 43.489 42.059 0.264 0.000 1.223 197 L HN 0.645 nan 8.230 nan 0.000 0.421 198 R N 3.890 124.442 120.500 0.086 0.000 2.229 198 R HA 0.735 5.075 4.340 0.000 0.000 0.328 198 R C -1.267 175.029 176.300 -0.006 0.000 1.009 198 R CA -0.640 55.422 56.100 -0.065 0.000 0.864 198 R CB 1.204 31.413 30.300 -0.152 0.000 1.085 198 R HN 0.570 nan 8.270 nan 0.000 0.453 199 I N 2.084 122.674 120.570 0.034 0.000 2.474 199 I HA 0.359 4.530 4.170 0.000 0.000 0.294 199 I C -0.459 175.719 176.117 0.102 0.000 1.005 199 I CA -0.460 60.921 61.300 0.135 0.000 1.113 199 I CB 1.413 39.557 38.000 0.240 0.000 1.289 199 I HN 0.460 nan 8.210 nan 0.000 0.436 200 W N 4.338 125.756 121.300 0.198 0.000 2.520 200 W HA 0.625 5.285 4.660 0.000 0.000 0.323 200 W C -0.519 176.054 176.519 0.090 0.000 1.062 200 W CA -0.537 56.869 57.345 0.101 0.000 1.215 200 W CB 2.304 31.738 29.460 -0.044 0.000 1.340 200 W HN 0.408 nan 8.180 nan 0.000 0.516 201 T N -1.479 113.260 114.554 0.308 0.000 2.912 201 T HA 0.090 4.440 4.350 0.000 0.000 0.299 201 T C 0.585 175.372 174.700 0.146 0.000 1.052 201 T CA -0.672 61.544 62.100 0.194 0.000 0.996 201 T CB 2.129 71.092 68.868 0.159 0.000 1.070 201 T HN 0.408 nan 8.240 nan 0.000 0.465 202 D N 0.776 121.236 120.400 0.101 0.000 2.351 202 D HA 0.077 4.717 4.640 0.000 0.000 0.216 202 D C 1.608 177.941 176.300 0.056 0.000 0.968 202 D CA 1.429 55.468 54.000 0.065 0.000 0.899 202 D CB -0.512 40.314 40.800 0.043 0.000 0.907 202 D HN 1.198 nan 8.370 nan 0.000 0.514 203 G N -0.574 108.264 108.800 0.063 0.000 2.391 203 G HA2 -0.321 3.639 3.960 0.000 0.000 0.204 203 G HA3 -0.321 3.639 3.960 0.000 0.000 0.204 203 G C 1.196 176.111 174.900 0.024 0.000 1.012 203 G CA 0.652 45.781 45.100 0.048 0.000 0.651 203 G HN 0.387 nan 8.290 nan 0.000 0.494 204 S N -0.131 115.572 115.700 0.004 0.000 2.368 204 S HA 0.032 4.502 4.470 0.000 0.000 0.226 204 S C 1.507 176.095 174.600 -0.020 0.000 1.044 204 S CA 2.961 61.139 58.200 -0.037 0.000 1.062 204 S CB -0.499 62.666 63.200 -0.058 0.000 0.931 204 S HN 1.861 nan 8.310 nan 0.000 0.440 205 V N -2.353 117.569 119.914 0.013 0.000 3.166 205 V HA 0.751 4.871 4.120 0.000 0.000 0.317 205 V C 0.086 176.217 176.094 0.061 0.000 1.136 205 V CA -0.727 61.591 62.300 0.029 0.000 1.035 205 V CB 1.334 33.175 31.823 0.029 0.000 1.110 205 V HN 0.129 nan 8.190 nan 0.000 0.450 206 T N 1.251 115.848 114.554 0.072 0.000 2.944 206 T HA 0.533 4.883 4.350 0.000 0.000 0.284 206 T C -1.975 172.810 174.700 0.142 0.000 1.010 206 T CA -1.260 60.901 62.100 0.103 0.000 1.025 206 T CB 1.738 70.664 68.868 0.097 0.000 1.079 206 T HN 0.752 nan 8.240 nan 0.000 0.516 207 P HA -0.004 nan 4.420 nan 0.000 0.215 207 P C 1.595 179.091 177.300 0.326 0.000 1.153 207 P CA 0.620 63.892 63.100 0.288 0.000 0.853 207 P CB 0.111 31.998 31.700 0.313 0.000 0.788 208 L N -0.127 121.330 121.223 0.389 0.000 2.017 208 L HA -0.175 4.165 4.340 0.000 0.000 0.208 208 L C 2.314 179.209 176.870 0.042 0.000 1.073 208 L CA 1.768 56.750 54.840 0.238 0.000 0.745 208 L CB -0.702 41.562 42.059 0.341 0.000 0.894 208 L HN -0.080 nan 8.230 nan 0.000 0.432 209 E N -0.102 120.142 120.200 0.073 0.000 2.085 209 E HA -0.277 4.073 4.350 0.000 0.000 0.194 209 E C 2.125 178.728 176.600 0.004 0.000 0.994 209 E CA 1.255 57.673 56.400 0.029 0.000 0.801 209 E CB -0.329 29.395 29.700 0.041 0.000 0.743 209 E HN 0.674 nan 8.360 nan 0.000 0.453 210 A N 1.778 124.615 122.820 0.028 0.000 1.877 210 A HA -0.172 4.148 4.320 0.000 0.000 0.216 210 A C 2.260 179.828 177.584 -0.027 0.000 1.186 210 A CA 1.243 53.293 52.037 0.021 0.000 0.620 210 A CB -0.690 18.350 19.000 0.067 0.000 0.822 210 A HN 0.223 nan 8.150 nan 0.000 0.443 211 L N 0.976 122.154 121.223 -0.075 0.000 2.013 211 L HA -0.251 4.089 4.340 0.000 0.000 0.212 211 L C 1.909 178.674 176.870 -0.176 0.000 1.073 211 L CA 2.627 57.361 54.840 -0.177 0.000 0.753 211 L CB -1.019 40.780 42.059 -0.435 0.000 0.890 211 L HN 0.548 nan 8.230 nan 0.000 0.432 212 N N -1.295 117.308 118.700 -0.162 0.000 2.058 212 N HA -0.241 4.499 4.740 0.000 0.000 0.191 212 N C 1.795 177.242 175.510 -0.105 0.000 1.037 212 N CA 1.410 54.375 53.050 -0.142 0.000 0.848 212 N CB -0.239 38.185 38.487 -0.104 0.000 1.021 212 N HN 0.521 nan 8.380 nan 0.000 0.422 213 Q N 0.664 120.421 119.800 -0.073 0.000 2.096 213 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 213 Q C 2.293 178.253 176.000 -0.068 0.000 0.982 213 Q CA 1.547 57.314 55.803 -0.060 0.000 0.850 213 Q CB -0.158 28.560 28.738 -0.033 0.000 0.901 213 Q HN 0.418 nan 8.270 nan 0.000 0.422 214 A N 0.227 123.010 122.820 -0.063 0.000 1.851 214 A HA -0.193 4.127 4.320 0.000 0.000 0.216 214 A C 2.309 179.845 177.584 -0.080 0.000 1.195 214 A CA 1.792 53.795 52.037 -0.056 0.000 0.622 214 A CB -0.992 17.979 19.000 -0.048 0.000 0.831 214 A HN 0.243 nan 8.150 nan 0.000 0.444 215 V N 0.269 120.118 119.914 -0.109 0.000 2.469 215 V HA -0.241 3.879 4.120 0.000 0.000 0.251 215 V C 2.559 178.580 176.094 -0.122 0.000 1.064 215 V CA 2.167 64.393 62.300 -0.123 0.000 1.066 215 V CB -0.799 30.929 31.823 -0.159 0.000 0.667 215 V HN 0.512 nan 8.190 nan 0.000 0.461 216 E N 0.070 120.198 120.200 -0.121 0.000 2.047 216 E HA -0.122 4.228 4.350 0.000 0.000 0.191 216 E C 2.178 178.678 176.600 -0.168 0.000 0.987 216 E CA 1.288 57.609 56.400 -0.130 0.000 0.799 216 E CB -0.222 29.411 29.700 -0.111 0.000 0.752 216 E HN 0.605 nan 8.360 nan 0.000 0.449 217 I N 0.898 121.367 120.570 -0.168 0.000 2.264 217 I HA -0.273 3.897 4.170 0.000 0.000 0.248 217 I C 2.471 178.376 176.117 -0.353 0.000 1.111 217 I CA 0.560 61.693 61.300 -0.278 0.000 1.382 217 I CB -0.216 37.689 38.000 -0.159 0.000 1.060 217 I HN 0.069 nan 8.210 nan 0.000 0.418 218 L N 0.434 121.572 121.223 -0.142 0.000 2.056 218 L HA -0.126 4.214 4.340 0.000 0.000 0.207 218 L C 2.599 179.421 176.870 -0.082 0.000 1.078 218 L CA 1.736 56.548 54.840 -0.045 0.000 0.749 218 L CB -0.623 41.413 42.059 -0.039 0.000 0.901 218 L HN 0.075 nan 8.230 nan 0.000 0.433 219 R N -0.289 120.136 120.500 -0.126 0.000 2.073 219 R HA -0.162 4.178 4.340 0.000 0.000 0.234 219 R C 2.201 178.386 176.300 -0.192 0.000 1.134 219 R CA 1.686 57.707 56.100 -0.132 0.000 0.952 219 R CB -0.266 29.956 30.300 -0.130 0.000 0.850 219 R HN 0.522 nan 8.270 nan 0.000 0.433 220 E N -0.778 119.265 120.200 -0.261 0.000 2.160 220 E HA -0.205 4.145 4.350 0.000 0.000 0.195 220 E C 1.788 178.107 176.600 -0.469 0.000 0.991 220 E CA 1.095 57.269 56.400 -0.377 0.000 0.810 220 E CB -0.007 29.497 29.700 -0.325 0.000 0.742 220 E HN 0.448 nan 8.360 nan 0.000 0.466 221 H N -0.639 118.351 119.070 -0.133 0.000 2.470 221 H HA -0.020 4.536 4.556 0.000 0.000 0.289 221 H C 1.873 177.099 175.328 -0.170 0.000 1.033 221 H CA 0.536 56.602 56.048 0.029 0.000 1.331 221 H CB 0.103 29.877 29.762 0.020 0.000 1.414 221 H HN 0.091 nan 8.280 nan 0.000 0.545 222 L N 0.004 121.180 121.223 -0.079 0.000 2.376 222 L HA -0.061 4.279 4.340 0.000 0.000 0.219 222 L C 2.328 179.163 176.870 -0.057 0.000 1.133 222 L CA 1.300 56.098 54.840 -0.070 0.000 0.816 222 L CB -0.526 41.528 42.059 -0.009 0.000 0.933 222 L HN 0.177 nan 8.230 nan 0.000 0.449 223 T N -2.382 112.051 114.554 -0.203 0.000 3.067 223 T HA -0.082 4.268 4.350 0.000 0.000 0.257 223 T C 1.392 175.998 174.700 -0.157 0.000 1.105 223 T CA 0.303 62.287 62.100 -0.194 0.000 1.104 223 T CB -0.135 68.546 68.868 -0.312 0.000 0.925 223 T HN 0.182 nan 8.240 nan 0.000 0.498 224 Y N 0.027 120.292 120.300 -0.058 0.000 2.632 224 Y HA 0.255 4.805 4.550 0.000 0.000 0.301 224 Y C 1.121 177.010 175.900 -0.019 0.000 1.172 224 Y CA -0.327 57.734 58.100 -0.065 0.000 1.328 224 Y CB -0.790 37.604 38.460 -0.110 0.000 1.016 224 Y HN 0.376 nan 8.280 nan 0.000 0.529 225 F N -1.833 118.185 119.950 0.114 0.000 2.664 225 F HA 0.011 4.538 4.527 0.000 0.000 0.301 225 F C 2.101 177.924 175.800 0.039 0.000 1.126 225 F CA -0.253 57.785 58.000 0.064 0.000 1.373 225 F CB 0.222 39.241 39.000 0.032 0.000 1.042 225 F HN -0.044 nan 8.300 nan 0.000 0.535 226 S N 0.631 116.461 115.700 0.216 0.000 2.317 226 S HA -0.085 4.385 4.470 0.000 0.000 0.212 226 S C 0.907 175.566 174.600 0.098 0.000 1.030 226 S CA 0.492 58.767 58.200 0.124 0.000 0.970 226 S CB -0.242 63.006 63.200 0.080 0.000 0.928 226 S HN 0.393 nan 8.310 nan 0.000 0.451 227 N N 2.648 121.407 118.700 0.098 0.000 2.415 227 N HA 0.298 5.038 4.740 0.000 0.000 0.246 227 N C -2.910 172.641 175.510 0.068 0.000 1.078 227 N CA -0.900 52.191 53.050 0.069 0.000 0.942 227 N CB 0.479 39.002 38.487 0.061 0.000 1.140 227 N HN 0.147 nan 8.380 nan 0.000 0.501 228 P HA 0.192 nan 4.420 nan 0.000 0.273 228 P C -0.410 176.911 177.300 0.034 0.000 1.250 228 P CA -0.119 63.007 63.100 0.043 0.000 0.793 228 P CB 0.596 32.310 31.700 0.024 0.000 1.011 229 Q N 0.000 119.818 119.800 0.029 0.000 2.315 229 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 229 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 229 Q CB 0.000 28.753 28.738 0.024 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481