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 3c9z_1_A DATA FIRST_RESID 1 DATA SEQUENCE TSFTRNIVGR DGLcVDVRNG YDTDGTPLQL WPcGTQRNQR WTFDSDDTIR DATA SEQUENCE SMGKcMTANG LNNGSNIVIF NcSTAAENAI KWEVPIDGSI INPSSGLVMT DATA SEQUENCE APRAASRTIL LLEDNIYAAS QGWTVTNNVK PIVASIVGYK EMcLQSNGEN DATA SEQUENCE NGVWMEDcEA TSLQQQWALY GDRTIRVNST RGLcVTTNGY NSKDLIIILK DATA SEQUENCE cQGLPSQRWF FNSDGAIVNP KSRLVMDVRA SNVSLREIII FPATGNPNQQ DATA SEQUENCE WVTQVLP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.814 174.700 0.189 0.000 1.109 1 T CA 0.000 62.180 62.100 0.133 0.000 1.349 1 T CB 0.000 68.926 68.868 0.097 0.000 0.612 2 S N 0.901 116.710 115.700 0.181 0.000 2.568 2 S HA 0.948 5.414 4.470 -0.007 0.000 0.302 2 S C -0.627 174.146 174.600 0.288 0.000 1.082 2 S CA -0.666 57.641 58.200 0.178 0.000 1.009 2 S CB 1.706 64.952 63.200 0.077 0.000 1.069 2 S HN 1.220 nan 8.310 nan 0.000 0.500 3 F N -1.639 118.400 119.950 0.149 0.000 2.645 3 F HA 0.824 5.347 4.527 -0.006 0.000 0.310 3 F C -0.991 174.936 175.800 0.212 0.000 1.102 3 F CA -0.866 57.215 58.000 0.135 0.000 0.952 3 F CB 1.355 40.411 39.000 0.093 0.000 1.326 3 F HN 0.525 nan 8.300 nan 0.000 0.456 4 T N 2.752 117.467 114.554 0.269 0.000 2.841 4 T HA 0.743 5.089 4.350 -0.007 0.000 0.283 4 T C -0.752 174.110 174.700 0.270 0.000 1.000 4 T CA -0.861 61.358 62.100 0.199 0.000 0.977 4 T CB 1.604 70.538 68.868 0.111 0.000 0.979 4 T HN 0.563 nan 8.240 nan 0.000 0.446 5 R N 1.796 122.483 120.500 0.312 0.000 2.781 5 R HA 0.469 4.805 4.340 -0.007 0.000 0.269 5 R C -0.844 175.654 176.300 0.329 0.000 1.025 5 R CA -0.976 55.301 56.100 0.294 0.000 0.914 5 R CB 1.166 31.641 30.300 0.291 0.000 1.236 5 R HN 0.538 nan 8.270 nan 0.000 0.465 6 N N 0.051 118.911 118.700 0.267 0.000 2.408 6 N HA 0.452 5.188 4.740 -0.007 0.000 0.260 6 N C -0.440 175.264 175.510 0.323 0.000 1.242 6 N CA -0.125 53.114 53.050 0.316 0.000 0.959 6 N CB 0.676 39.294 38.487 0.218 0.000 1.201 6 N HN 0.310 nan 8.380 nan 0.000 0.511 7 I N 0.922 121.682 120.570 0.315 0.000 2.410 7 I HA 0.290 4.456 4.170 -0.007 0.000 0.286 7 I C -0.957 175.323 176.117 0.272 0.000 1.009 7 I CA -0.808 60.620 61.300 0.214 0.000 1.111 7 I CB 1.376 39.362 38.000 -0.024 0.000 1.262 7 I HN 0.045 nan 8.210 nan 0.000 0.443 8 V N 5.503 125.584 119.914 0.279 0.000 2.472 8 V HA 0.811 4.927 4.120 -0.007 0.000 0.290 8 V C 0.579 176.849 176.094 0.292 0.000 1.037 8 V CA -0.123 62.327 62.300 0.249 0.000 0.908 8 V CB 1.331 33.235 31.823 0.136 0.000 0.985 8 V HN 0.957 nan 8.190 nan 0.000 0.454 9 G N 3.251 112.168 108.800 0.194 0.000 3.137 9 G HA2 0.396 4.352 3.960 -0.007 0.000 0.196 9 G HA3 0.396 4.352 3.960 -0.007 0.000 0.196 9 G C -0.351 174.423 174.900 -0.210 0.000 1.135 9 G CA -1.032 43.913 45.100 -0.257 0.000 0.803 9 G HN 0.604 nan 8.290 nan 0.000 0.619 10 R N 0.433 120.705 120.500 -0.379 0.000 2.481 10 R HA 0.068 4.404 4.340 -0.007 0.000 0.291 10 R C -0.214 176.080 176.300 -0.010 0.000 0.934 10 R CA 1.329 57.323 56.100 -0.176 0.000 1.116 10 R CB -0.192 30.007 30.300 -0.168 0.000 0.895 10 R HN 0.507 nan 8.270 nan 0.000 0.410 11 D N 2.534 122.961 120.400 0.046 0.000 3.077 11 D HA -0.189 4.447 4.640 -0.007 0.000 0.217 11 D C 0.715 177.194 176.300 0.298 0.000 1.162 11 D CA 1.986 56.058 54.000 0.120 0.000 0.943 11 D CB -1.190 39.638 40.800 0.048 0.000 1.122 11 D HN 0.970 nan 8.370 nan 0.000 0.413 12 G N -1.508 107.461 108.800 0.282 0.000 2.159 12 G HA2 -0.317 3.639 3.960 -0.007 0.000 0.256 12 G HA3 -0.317 3.639 3.960 -0.007 0.000 0.256 12 G C 0.392 175.337 174.900 0.074 0.000 0.977 12 G CA 0.431 45.607 45.100 0.127 0.000 0.652 12 G HN 0.516 nan 8.290 nan 0.000 0.531 13 L N -0.462 120.820 121.223 0.097 0.000 2.468 13 L HA 0.580 4.916 4.340 -0.007 0.000 0.254 13 L C 1.023 177.999 176.870 0.176 0.000 1.171 13 L CA -0.851 54.053 54.840 0.106 0.000 0.809 13 L CB 0.960 43.081 42.059 0.103 0.000 1.155 13 L HN 0.232 nan 8.230 nan 0.000 0.473 14 c N 0.337 119.065 118.600 0.214 0.000 2.470 14 c HA 0.456 5.022 4.570 -0.007 0.000 0.341 14 c C 0.186 174.457 174.090 0.303 0.000 1.190 14 c CA -0.796 55.694 56.329 0.267 0.000 1.904 14 c CB 1.712 44.371 42.510 0.249 0.000 2.354 14 c HN 0.411 nan 8.230 nan 0.000 0.509 15 V N 3.275 123.354 119.914 0.275 0.000 2.521 15 V HA 0.238 4.354 4.120 -0.007 0.000 0.286 15 V C 0.115 176.443 176.094 0.390 0.000 1.034 15 V CA 0.797 63.204 62.300 0.177 0.000 1.045 15 V CB 0.519 32.211 31.823 -0.219 0.000 0.974 15 V HN 0.866 nan 8.190 nan 0.000 0.480 16 D N 3.743 124.331 120.400 0.313 0.000 2.964 16 D HA 0.285 4.920 4.640 -0.007 0.000 0.234 16 D C -1.028 175.375 176.300 0.172 0.000 1.223 16 D CA -0.417 53.735 54.000 0.254 0.000 0.889 16 D CB 2.669 43.595 40.800 0.210 0.000 1.609 16 D HN 0.261 nan 8.370 nan 0.000 0.523 17 V N 4.217 124.192 119.914 0.101 0.000 2.470 17 V HA 0.209 4.325 4.120 -0.007 0.000 0.276 17 V C 1.135 177.175 176.094 -0.091 0.000 1.040 17 V CA -0.348 61.973 62.300 0.036 0.000 1.008 17 V CB 0.693 32.507 31.823 -0.016 0.000 0.990 17 V HN 0.459 nan 8.190 nan 0.000 0.477 18 R N 4.585 125.028 120.500 -0.095 0.000 2.480 18 R HA -0.008 4.327 4.340 -0.007 0.000 0.303 18 R C 0.925 177.002 176.300 -0.372 0.000 0.985 18 R CA 0.924 56.898 56.100 -0.209 0.000 1.051 18 R CB -0.552 29.669 30.300 -0.132 0.000 0.935 18 R HN 0.923 nan 8.270 nan 0.000 0.410 19 N N 2.584 120.974 118.700 -0.517 0.000 2.753 19 N HA -0.239 4.497 4.740 -0.007 0.000 0.251 19 N C 0.582 175.753 175.510 -0.565 0.000 1.097 19 N CA 0.523 53.178 53.050 -0.658 0.000 0.786 19 N CB -0.811 37.160 38.487 -0.861 0.000 1.137 19 N HN 0.993 nan 8.380 nan 0.000 0.566 20 G N -1.774 106.820 108.800 -0.344 0.000 2.168 20 G HA2 -0.379 3.577 3.960 -0.007 0.000 0.263 20 G HA3 -0.379 3.577 3.960 -0.007 0.000 0.263 20 G C -0.141 174.764 174.900 0.009 0.000 0.977 20 G CA 0.510 45.511 45.100 -0.165 0.000 0.659 20 G HN 0.426 nan 8.290 nan 0.000 0.533 21 Y N 1.446 121.682 120.300 -0.105 0.000 2.442 21 Y HA 0.357 4.904 4.550 -0.006 0.000 0.330 21 Y C 1.437 177.285 175.900 -0.087 0.000 1.129 21 Y CA -1.022 57.026 58.100 -0.086 0.000 1.365 21 Y CB 0.961 39.378 38.460 -0.071 0.000 1.233 21 Y HN 0.317 nan 8.280 nan 0.000 0.529 22 D N -0.811 119.627 120.400 0.063 0.000 2.349 22 D HA -0.043 4.593 4.640 -0.007 0.000 0.214 22 D C 0.633 176.902 176.300 -0.052 0.000 1.063 22 D CA -0.062 53.927 54.000 -0.019 0.000 0.847 22 D CB -0.500 40.265 40.800 -0.059 0.000 0.933 22 D HN 0.416 nan 8.370 nan 0.000 0.513 23 T N -0.394 114.131 114.554 -0.048 0.000 2.930 23 T HA 0.051 4.396 4.350 -0.007 0.000 0.306 23 T C 0.122 174.765 174.700 -0.095 0.000 1.045 23 T CA -0.575 61.468 62.100 -0.096 0.000 1.134 23 T CB 0.538 69.338 68.868 -0.113 0.000 0.961 23 T HN -0.144 nan 8.240 nan 0.000 0.545 24 D N 2.479 122.756 120.400 -0.206 0.000 2.533 24 D HA 0.320 4.956 4.640 -0.007 0.000 0.236 24 D C 1.518 177.794 176.300 -0.041 0.000 1.137 24 D CA 1.833 55.621 54.000 -0.352 0.000 0.867 24 D CB 0.336 40.635 40.800 -0.834 0.000 1.170 24 D HN 1.064 nan 8.370 nan 0.000 0.474 25 G N 1.940 110.843 108.800 0.172 0.000 2.175 25 G HA2 -0.274 3.682 3.960 -0.007 0.000 0.244 25 G HA3 -0.274 3.682 3.960 -0.007 0.000 0.244 25 G C 0.559 175.544 174.900 0.142 0.000 0.982 25 G CA 0.233 45.476 45.100 0.238 0.000 0.641 25 G HN 0.585 nan 8.290 nan 0.000 0.527 26 T N 4.609 119.227 114.554 0.107 0.000 2.817 26 T HA 0.438 4.784 4.350 -0.007 0.000 0.295 26 T C -1.598 173.153 174.700 0.085 0.000 0.958 26 T CA -0.036 62.119 62.100 0.093 0.000 1.157 26 T CB 1.428 70.352 68.868 0.093 0.000 0.898 26 T HN 0.280 nan 8.240 nan 0.000 0.536 27 P HA 0.053 nan 4.420 nan 0.000 0.267 27 P C -0.278 177.053 177.300 0.051 0.000 1.201 27 P CA -0.117 63.015 63.100 0.054 0.000 0.775 27 P CB 0.617 32.341 31.700 0.040 0.000 0.854 28 L N 1.828 123.076 121.223 0.042 0.000 2.357 28 L HA 0.398 4.734 4.340 -0.007 0.000 0.273 28 L C 1.062 177.957 176.870 0.042 0.000 1.080 28 L CA -0.313 54.552 54.840 0.042 0.000 0.803 28 L CB 0.803 42.835 42.059 -0.044 0.000 1.174 28 L HN 0.530 nan 8.230 nan 0.000 0.443 29 Q N 2.031 121.878 119.800 0.078 0.000 2.615 29 Q HA 0.642 4.978 4.340 -0.007 0.000 0.298 29 Q C -1.516 174.595 176.000 0.185 0.000 1.023 29 Q CA -1.040 54.834 55.803 0.118 0.000 0.768 29 Q CB 2.026 30.828 28.738 0.108 0.000 1.500 29 Q HN 0.449 nan 8.270 nan 0.000 0.441 30 L N 1.153 122.510 121.223 0.224 0.000 2.350 30 L HA 0.555 4.891 4.340 -0.007 0.000 0.275 30 L C -0.647 176.446 176.870 0.372 0.000 1.099 30 L CA -0.461 54.540 54.840 0.268 0.000 0.808 30 L CB 0.798 42.984 42.059 0.212 0.000 1.149 30 L HN 0.576 nan 8.230 nan 0.000 0.442 31 W N 4.187 125.542 121.300 0.093 0.000 3.213 31 W HA 0.310 4.967 4.660 -0.005 0.000 0.318 31 W C -2.798 173.763 176.519 0.070 0.000 1.248 31 W CA -1.772 55.613 57.345 0.067 0.000 1.187 31 W CB 2.294 31.786 29.460 0.054 0.000 1.403 31 W HN 0.180 nan 8.180 nan 0.000 0.556 32 P HA -0.053 nan 4.420 nan 0.000 0.264 32 P C -0.094 177.212 177.300 0.010 0.000 1.183 32 P CA 0.563 63.529 63.100 -0.223 0.000 0.763 32 P CB 0.335 31.790 31.700 -0.407 0.000 0.807 33 c N 3.451 122.079 118.600 0.048 0.000 2.662 33 c HA 0.584 5.150 4.570 -0.007 0.000 0.420 33 c C 1.330 175.479 174.090 0.099 0.000 1.314 33 c CA 0.815 57.207 56.329 0.105 0.000 1.963 33 c CB -0.607 41.952 42.510 0.082 0.000 2.686 33 c HN 0.793 nan 8.230 nan 0.000 0.609 34 G N 0.960 109.836 108.800 0.126 0.000 2.619 34 G HA2 0.532 4.488 3.960 -0.007 0.000 0.305 34 G HA3 0.532 4.488 3.960 -0.007 0.000 0.305 34 G C 0.255 175.205 174.900 0.084 0.000 1.330 34 G CA 0.392 45.551 45.100 0.098 0.000 0.789 34 G HN 0.600 nan 8.290 nan 0.000 0.487 35 T N -1.351 113.238 114.554 0.060 0.000 3.086 35 T HA 0.157 4.503 4.350 -0.007 0.000 0.250 35 T C 0.950 175.660 174.700 0.016 0.000 1.074 35 T CA 0.263 62.386 62.100 0.039 0.000 0.988 35 T CB -0.072 68.814 68.868 0.030 0.000 0.988 35 T HN 0.683 nan 8.240 nan 0.000 0.530 36 Q N 1.231 121.044 119.800 0.022 0.000 2.432 36 Q HA 0.163 4.498 4.340 -0.007 0.000 0.264 36 Q C 0.532 176.496 176.000 -0.061 0.000 1.035 36 Q CA -0.473 55.322 55.803 -0.013 0.000 0.908 36 Q CB 0.866 29.600 28.738 -0.006 0.000 1.280 36 Q HN 0.042 nan 8.270 nan 0.000 0.455 37 R N 2.011 122.458 120.500 -0.090 0.000 2.152 37 R HA -0.120 4.216 4.340 -0.007 0.000 0.232 37 R C 1.450 177.600 176.300 -0.250 0.000 1.117 37 R CA 1.356 57.367 56.100 -0.148 0.000 0.981 37 R CB -0.785 29.439 30.300 -0.125 0.000 0.870 37 R HN 0.841 nan 8.270 nan 0.000 0.451 38 N N 0.550 119.118 118.700 -0.219 0.000 2.521 38 N HA -0.109 4.627 4.740 -0.007 0.000 0.188 38 N C 0.749 176.098 175.510 -0.268 0.000 1.146 38 N CA 0.491 53.375 53.050 -0.276 0.000 0.893 38 N CB 0.121 38.498 38.487 -0.183 0.000 0.975 38 N HN 0.344 nan 8.380 nan 0.000 0.451 39 Q N -0.435 119.238 119.800 -0.211 0.000 2.149 39 Q HA 0.229 4.565 4.340 -0.007 0.000 0.221 39 Q C -0.442 175.454 176.000 -0.173 0.000 0.807 39 Q CA -0.358 55.413 55.803 -0.053 0.000 1.000 39 Q CB 0.930 29.733 28.738 0.108 0.000 1.157 39 Q HN 0.128 nan 8.270 nan 0.000 0.487 40 R N 0.101 120.357 120.500 -0.406 0.000 2.229 40 R HA 0.240 4.576 4.340 -0.007 0.000 0.332 40 R C -1.356 174.639 176.300 -0.508 0.000 0.989 40 R CA -0.044 55.897 56.100 -0.265 0.000 0.842 40 R CB 0.263 30.471 30.300 -0.152 0.000 1.119 40 R HN 0.043 nan 8.270 nan 0.000 0.456 41 W N 1.239 122.534 121.300 -0.008 0.000 2.475 41 W HA 0.316 4.972 4.660 -0.005 0.000 0.317 41 W C 0.025 176.477 176.519 -0.112 0.000 1.046 41 W CA -0.563 56.706 57.345 -0.126 0.000 1.215 41 W CB 1.900 31.256 29.460 -0.173 0.000 1.335 41 W HN 0.235 nan 8.180 nan 0.000 0.471 42 T N 4.207 118.734 114.554 -0.046 0.000 2.749 42 T HA 0.425 4.771 4.350 -0.007 0.000 0.287 42 T C -0.803 173.741 174.700 -0.261 0.000 0.970 42 T CA -0.417 61.635 62.100 -0.080 0.000 0.980 42 T CB 0.139 68.967 68.868 -0.067 0.000 0.924 42 T HN 0.024 nan 8.240 nan 0.000 0.456 43 F N 2.458 122.152 119.950 -0.427 0.000 2.408 43 F HA 0.469 4.992 4.527 -0.006 0.000 0.344 43 F C 0.613 176.229 175.800 -0.308 0.000 1.112 43 F CA -0.790 56.953 58.000 -0.428 0.000 1.096 43 F CB 1.213 39.733 39.000 -0.800 0.000 1.129 43 F HN 0.511 nan 8.300 nan 0.000 0.486 44 D N -0.652 119.762 120.400 0.024 0.000 2.490 44 D HA 0.233 4.869 4.640 -0.007 0.000 0.232 44 D C 0.536 176.900 176.300 0.107 0.000 1.053 44 D CA -0.588 53.447 54.000 0.058 0.000 0.914 44 D CB 1.628 42.445 40.800 0.028 0.000 1.431 44 D HN 0.380 nan 8.370 nan 0.000 0.483 45 S N 0.375 116.139 115.700 0.108 0.000 2.402 45 S HA -0.252 4.214 4.470 -0.007 0.000 0.233 45 S C 1.212 175.860 174.600 0.081 0.000 1.030 45 S CA 1.355 59.617 58.200 0.103 0.000 1.003 45 S CB -0.433 62.818 63.200 0.085 0.000 0.813 45 S HN 0.655 nan 8.310 nan 0.000 0.477 46 D N 0.871 121.310 120.400 0.064 0.000 2.324 46 D HA 0.051 4.687 4.640 -0.007 0.000 0.235 46 D C -0.085 176.246 176.300 0.052 0.000 1.095 46 D CA 0.382 54.411 54.000 0.048 0.000 0.871 46 D CB -0.814 40.008 40.800 0.036 0.000 0.906 46 D HN 0.298 nan 8.370 nan 0.000 0.522 47 D N -0.351 120.097 120.400 0.079 0.000 3.076 47 D HA -0.160 4.476 4.640 -0.007 0.000 0.218 47 D C -0.063 176.307 176.300 0.115 0.000 1.156 47 D CA 1.410 55.472 54.000 0.103 0.000 0.921 47 D CB -2.173 38.669 40.800 0.070 0.000 1.113 47 D HN 0.586 nan 8.370 nan 0.000 0.418 48 T N -1.637 112.967 114.554 0.082 0.000 2.899 48 T HA 0.681 5.027 4.350 -0.007 0.000 0.284 48 T C 0.642 175.321 174.700 -0.035 0.000 1.004 48 T CA -0.728 61.427 62.100 0.092 0.000 1.043 48 T CB 2.033 70.937 68.868 0.061 0.000 1.013 48 T HN 0.178 nan 8.240 nan 0.000 0.518 49 I N 1.496 122.016 120.570 -0.083 0.000 2.468 49 I HA 0.433 4.598 4.170 -0.007 0.000 0.285 49 I C 0.024 176.108 176.117 -0.055 0.000 1.039 49 I CA -0.905 60.165 61.300 -0.384 0.000 1.074 49 I CB 1.794 39.343 38.000 -0.751 0.000 1.228 49 I HN 0.538 nan 8.210 nan 0.000 0.436 50 R N 3.483 123.977 120.500 -0.010 0.000 2.637 50 R HA 0.723 5.059 4.340 -0.007 0.000 0.291 50 R C -0.829 175.396 176.300 -0.125 0.000 0.963 50 R CA -0.797 55.320 56.100 0.028 0.000 0.901 50 R CB 2.578 32.855 30.300 -0.038 0.000 1.160 50 R HN 0.549 nan 8.270 nan 0.000 0.457 51 S N 2.012 117.517 115.700 -0.326 0.000 2.547 51 S HA 0.330 4.796 4.470 -0.007 0.000 0.281 51 S C 0.166 174.555 174.600 -0.352 0.000 1.118 51 S CA -0.527 57.289 58.200 -0.641 0.000 0.947 51 S CB 0.794 63.133 63.200 -1.435 0.000 1.053 51 S HN 0.806 nan 8.310 nan 0.000 0.482 52 M N 3.164 122.595 119.600 -0.282 0.000 2.576 52 M HA -0.223 4.253 4.480 -0.007 0.000 0.200 52 M C 0.954 177.177 176.300 -0.128 0.000 0.487 52 M CA 1.082 56.274 55.300 -0.181 0.000 0.553 52 M CB -2.021 30.475 32.600 -0.173 0.000 2.042 52 M HN 1.341 nan 8.290 nan 0.000 0.758 53 G N -0.206 108.525 108.800 -0.115 0.000 2.162 53 G HA2 -0.276 3.680 3.960 -0.007 0.000 0.260 53 G HA3 -0.276 3.680 3.960 -0.007 0.000 0.260 53 G C 0.065 174.932 174.900 -0.054 0.000 0.976 53 G CA 1.013 46.068 45.100 -0.074 0.000 0.655 53 G HN 0.514 nan 8.290 nan 0.000 0.533 54 K N -1.173 119.192 120.400 -0.058 0.000 2.306 54 K HA 0.681 4.997 4.320 -0.007 0.000 0.236 54 K C -0.343 176.284 176.600 0.045 0.000 1.013 54 K CA -0.707 55.574 56.287 -0.010 0.000 0.857 54 K CB 1.823 34.308 32.500 -0.025 0.000 1.214 54 K HN 0.095 nan 8.250 nan 0.000 0.449 55 c N 1.619 120.286 118.600 0.111 0.000 2.358 55 c HA 0.343 4.909 4.570 -0.007 0.000 0.342 55 c C 0.476 174.695 174.090 0.216 0.000 1.234 55 c CA -0.743 55.682 56.329 0.159 0.000 1.969 55 c CB 0.411 43.020 42.510 0.165 0.000 2.346 55 c HN 0.799 nan 8.230 nan 0.000 0.525 56 M N 3.440 123.161 119.600 0.202 0.000 2.303 56 M HA 0.146 4.622 4.480 -0.007 0.000 0.350 56 M C -0.474 176.000 176.300 0.290 0.000 1.518 56 M CA 1.466 56.805 55.300 0.065 0.000 1.070 56 M CB 0.062 32.370 32.600 -0.487 0.000 1.910 56 M HN 0.792 nan 8.290 nan 0.000 0.458 57 T N 4.848 119.560 114.554 0.263 0.000 2.928 57 T HA 0.565 4.911 4.350 -0.007 0.000 0.296 57 T C -0.636 174.202 174.700 0.231 0.000 1.000 57 T CA -0.675 61.586 62.100 0.269 0.000 0.989 57 T CB 1.531 70.499 68.868 0.166 0.000 1.005 57 T HN 0.764 nan 8.240 nan 0.000 0.442 58 A N 3.119 126.075 122.820 0.227 0.000 2.451 58 A HA 0.347 4.663 4.320 -0.007 0.000 0.266 58 A C 0.699 178.285 177.584 0.003 0.000 1.119 58 A CA -0.299 51.809 52.037 0.119 0.000 0.786 58 A CB -0.206 18.806 19.000 0.020 0.000 1.061 58 A HN 0.686 nan 8.150 nan 0.000 0.503 59 N N 2.243 120.947 118.700 0.007 0.000 3.124 59 N HA 0.416 5.152 4.740 -0.007 0.000 0.284 59 N C 0.359 175.844 175.510 -0.041 0.000 1.209 59 N CA 1.314 54.340 53.050 -0.040 0.000 1.149 59 N CB -0.590 37.894 38.487 -0.003 0.000 1.434 59 N HN 1.337 nan 8.380 nan 0.000 0.529 60 G N 0.873 109.634 108.800 -0.065 0.000 2.663 60 G HA2 -0.141 3.815 3.960 -0.007 0.000 0.686 60 G HA3 -0.141 3.815 3.960 -0.007 0.000 0.686 60 G C -0.362 174.506 174.900 -0.053 0.000 1.246 60 G CA -0.653 44.413 45.100 -0.057 0.000 0.795 60 G HN 0.371 nan 8.290 nan 0.000 0.627 61 L N 1.218 122.404 121.223 -0.060 0.000 3.154 61 L HA 0.285 4.621 4.340 -0.007 0.000 0.266 61 L C 0.677 177.517 176.870 -0.050 0.000 1.300 61 L CA -0.411 54.388 54.840 -0.069 0.000 1.028 61 L CB -0.213 41.790 42.059 -0.093 0.000 1.412 61 L HN 0.487 nan 8.230 nan 0.000 0.564 62 N N -0.305 118.374 118.700 -0.034 0.000 2.443 62 N HA 0.205 4.941 4.740 -0.007 0.000 0.293 62 N C -0.258 175.242 175.510 -0.016 0.000 1.159 62 N CA -0.831 52.203 53.050 -0.026 0.000 0.904 62 N CB 0.726 39.201 38.487 -0.021 0.000 1.214 62 N HN -0.008 nan 8.380 nan 0.000 0.513 63 N N 0.407 119.098 118.700 -0.015 0.000 2.411 63 N HA 0.149 4.885 4.740 -0.007 0.000 0.265 63 N C 0.907 176.417 175.510 -0.001 0.000 1.266 63 N CA 1.491 54.536 53.050 -0.008 0.000 0.889 63 N CB -0.026 38.454 38.487 -0.012 0.000 1.069 63 N HN 0.788 nan 8.380 nan 0.000 0.476 64 G N 1.591 110.396 108.800 0.008 0.000 2.176 64 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.232 64 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.232 64 G C 0.072 174.981 174.900 0.016 0.000 0.986 64 G CA 0.181 45.289 45.100 0.014 0.000 0.643 64 G HN 0.680 nan 8.290 nan 0.000 0.522 65 S N 1.318 117.026 115.700 0.013 0.000 2.558 65 S HA 0.261 4.726 4.470 -0.007 0.000 0.288 65 S C 0.675 175.293 174.600 0.029 0.000 1.318 65 S CA -0.216 57.993 58.200 0.015 0.000 1.056 65 S CB 0.510 63.713 63.200 0.006 0.000 0.853 65 S HN 0.476 nan 8.310 nan 0.000 0.505 66 N N 1.593 120.310 118.700 0.028 0.000 2.525 66 N HA 0.254 4.990 4.740 -0.007 0.000 0.271 66 N C -0.467 175.070 175.510 0.045 0.000 1.194 66 N CA 0.016 53.087 53.050 0.035 0.000 0.964 66 N CB 0.677 39.185 38.487 0.036 0.000 1.126 66 N HN 0.450 nan 8.380 nan 0.000 0.452 67 I N 1.690 122.280 120.570 0.034 0.000 2.359 67 I HA 0.285 4.451 4.170 -0.007 0.000 0.294 67 I C 0.451 176.585 176.117 0.029 0.000 0.987 67 I CA -0.732 60.586 61.300 0.030 0.000 1.225 67 I CB 1.442 39.405 38.000 -0.063 0.000 1.366 67 I HN 0.213 nan 8.210 nan 0.000 0.466 68 V N 4.020 123.977 119.914 0.073 0.000 3.167 68 V HA 0.604 4.720 4.120 -0.007 0.000 0.310 68 V C -0.832 175.357 176.094 0.158 0.000 1.207 68 V CA -0.954 61.414 62.300 0.113 0.000 1.059 68 V CB 2.116 34.029 31.823 0.149 0.000 1.079 68 V HN 0.526 nan 8.190 nan 0.000 0.446 69 I N 1.455 122.131 120.570 0.177 0.000 2.440 69 I HA 0.764 4.930 4.170 -0.007 0.000 0.294 69 I C -0.789 175.473 176.117 0.243 0.000 0.995 69 I CA -0.338 61.076 61.300 0.190 0.000 1.306 69 I CB 1.000 39.069 38.000 0.116 0.000 1.407 69 I HN 0.732 nan 8.210 nan 0.000 0.501 70 F N 6.141 126.124 119.950 0.055 0.000 2.665 70 F HA 0.298 4.822 4.527 -0.005 0.000 0.308 70 F C -0.229 175.587 175.800 0.028 0.000 1.112 70 F CA -0.990 57.032 58.000 0.037 0.000 0.972 70 F CB 1.030 40.054 39.000 0.040 0.000 1.295 70 F HN 0.465 nan 8.300 nan 0.000 0.440 71 N N 2.769 121.376 118.700 -0.154 0.000 2.294 71 N HA -0.080 4.656 4.740 -0.007 0.000 0.263 71 N C 0.796 176.415 175.510 0.180 0.000 1.281 71 N CA 0.440 53.479 53.050 -0.019 0.000 0.846 71 N CB 0.919 39.327 38.487 -0.131 0.000 1.061 71 N HN 0.789 nan 8.380 nan 0.000 0.478 72 c N 1.850 120.514 118.600 0.106 0.000 2.435 72 c HA -0.100 4.466 4.570 -0.007 0.000 0.279 72 c C 2.697 176.842 174.090 0.092 0.000 1.321 72 c CA 1.148 57.540 56.329 0.106 0.000 1.752 72 c CB -1.318 41.230 42.510 0.063 0.000 1.959 72 c HN 0.894 nan 8.230 nan 0.000 0.500 73 S N 0.840 116.585 115.700 0.075 0.000 2.446 73 S HA -0.106 4.360 4.470 -0.007 0.000 0.225 73 S C 1.589 176.235 174.600 0.077 0.000 1.016 73 S CA 1.598 59.832 58.200 0.057 0.000 0.943 73 S CB -0.834 62.386 63.200 0.034 0.000 0.786 73 S HN 0.731 nan 8.310 nan 0.000 0.508 74 T N -0.390 114.243 114.554 0.131 0.000 3.051 74 T HA 0.548 4.893 4.350 -0.007 0.000 0.255 74 T C 0.863 175.671 174.700 0.180 0.000 1.085 74 T CA 0.243 62.443 62.100 0.167 0.000 1.109 74 T CB -0.392 68.604 68.868 0.213 0.000 0.921 74 T HN 0.556 nan 8.240 nan 0.000 0.488 75 A N 1.610 124.555 122.820 0.207 0.000 2.406 75 A HA 0.691 5.007 4.320 -0.007 0.000 0.243 75 A C 0.848 178.403 177.584 -0.048 0.000 1.082 75 A CA -0.220 51.813 52.037 -0.008 0.000 0.786 75 A CB -0.459 18.573 19.000 0.053 0.000 1.029 75 A HN 0.811 nan 8.150 nan 0.000 0.495 76 A N 0.398 123.145 122.820 -0.121 0.000 2.511 76 A HA 0.378 4.694 4.320 -0.007 0.000 0.242 76 A C 1.277 178.813 177.584 -0.080 0.000 1.069 76 A CA 0.552 52.533 52.037 -0.094 0.000 0.763 76 A CB -0.025 18.904 19.000 -0.118 0.000 1.001 76 A HN 1.252 nan 8.150 nan 0.000 0.498 77 E N 2.456 122.618 120.200 -0.064 0.000 2.085 77 E HA -0.249 4.097 4.350 -0.007 0.000 0.194 77 E C 1.649 178.187 176.600 -0.103 0.000 0.994 77 E CA 1.990 58.352 56.400 -0.063 0.000 0.801 77 E CB -0.690 28.980 29.700 -0.049 0.000 0.743 77 E HN 0.975 nan 8.360 nan 0.000 0.453 78 N N 0.962 119.591 118.700 -0.119 0.000 2.309 78 N HA 0.033 4.769 4.740 -0.007 0.000 0.182 78 N C 1.689 177.054 175.510 -0.242 0.000 1.018 78 N CA 1.660 54.611 53.050 -0.165 0.000 0.876 78 N CB -0.890 37.511 38.487 -0.143 0.000 0.972 78 N HN 0.451 nan 8.380 nan 0.000 0.434 79 A N 0.643 123.341 122.820 -0.202 0.000 2.167 79 A HA 0.188 4.504 4.320 -0.007 0.000 0.214 79 A C 1.891 179.347 177.584 -0.213 0.000 1.151 79 A CA 0.614 52.519 52.037 -0.221 0.000 0.735 79 A CB -0.654 18.258 19.000 -0.148 0.000 0.802 79 A HN 0.558 nan 8.150 nan 0.000 0.467 80 I N -4.913 115.551 120.570 -0.178 0.000 4.082 80 I HA 0.322 4.488 4.170 -0.007 0.000 0.337 80 I C -0.087 175.942 176.117 -0.147 0.000 1.352 80 I CA -0.300 60.978 61.300 -0.037 0.000 1.097 80 I CB 0.289 38.320 38.000 0.051 0.000 1.048 80 I HN -0.136 nan 8.210 nan 0.000 0.393 81 K N 1.515 121.664 120.400 -0.418 0.000 2.156 81 K HA 0.472 4.788 4.320 -0.007 0.000 0.271 81 K C -1.817 174.350 176.600 -0.722 0.000 0.995 81 K CA -0.271 55.807 56.287 -0.349 0.000 0.890 81 K CB 1.296 33.667 32.500 -0.214 0.000 1.073 81 K HN 0.110 nan 8.250 nan 0.000 0.454 82 W N 0.973 122.245 121.300 -0.047 0.000 3.127 82 W HA 0.313 4.969 4.660 -0.007 0.000 0.330 82 W C -0.219 176.300 176.519 0.001 0.000 1.187 82 W CA -0.619 56.696 57.345 -0.049 0.000 1.198 82 W CB 1.588 30.991 29.460 -0.095 0.000 1.408 82 W HN 0.444 nan 8.180 nan 0.000 0.529 83 E N 0.434 120.773 120.200 0.232 0.000 2.339 83 E HA 0.672 5.018 4.350 -0.007 0.000 0.262 83 E C -1.370 175.341 176.600 0.185 0.000 0.934 83 E CA -1.195 55.312 56.400 0.179 0.000 0.802 83 E CB 2.647 32.408 29.700 0.103 0.000 1.275 83 E HN 0.126 nan 8.360 nan 0.000 0.427 84 V N 2.702 122.708 119.914 0.154 0.000 2.320 84 V HA 0.241 4.357 4.120 -0.007 0.000 0.268 84 V C -2.334 173.812 176.094 0.086 0.000 1.021 84 V CA -1.498 60.880 62.300 0.130 0.000 0.813 84 V CB 0.418 32.322 31.823 0.134 0.000 1.054 84 V HN 0.542 nan 8.190 nan 0.000 0.444 85 P HA 0.156 nan 4.420 nan 0.000 0.268 85 P C 1.448 178.737 177.300 -0.018 0.000 1.208 85 P CA -0.123 62.990 63.100 0.022 0.000 0.777 85 P CB 0.689 32.399 31.700 0.016 0.000 0.875 86 I N -0.211 120.318 120.570 -0.069 0.000 2.614 86 I HA -0.154 4.012 4.170 -0.007 0.000 0.258 86 I C 0.991 176.876 176.117 -0.387 0.000 1.189 86 I CA 1.464 62.705 61.300 -0.097 0.000 1.462 86 I CB -0.639 37.369 38.000 0.013 0.000 1.092 86 I HN 0.185 nan 8.210 nan 0.000 0.442 87 D N 1.383 121.442 120.400 -0.568 0.000 2.349 87 D HA 0.104 4.740 4.640 -0.007 0.000 0.224 87 D C 1.620 177.830 176.300 -0.150 0.000 1.029 87 D CA 0.672 54.262 54.000 -0.683 0.000 0.879 87 D CB -0.040 40.452 40.800 -0.514 0.000 0.906 87 D HN 0.555 nan 8.370 nan 0.000 0.528 88 G N -0.776 108.009 108.800 -0.025 0.000 2.159 88 G HA2 -0.245 3.711 3.960 -0.007 0.000 0.227 88 G HA3 -0.245 3.711 3.960 -0.007 0.000 0.227 88 G C 0.298 175.304 174.900 0.178 0.000 0.986 88 G CA 0.116 45.279 45.100 0.105 0.000 0.651 88 G HN 0.413 nan 8.290 nan 0.000 0.523 89 S N -0.328 115.453 115.700 0.136 0.000 2.600 89 S HA 0.655 5.121 4.470 -0.007 0.000 0.265 89 S C 0.436 175.156 174.600 0.201 0.000 1.325 89 S CA 0.103 58.418 58.200 0.193 0.000 1.002 89 S CB 1.199 64.449 63.200 0.082 0.000 0.921 89 S HN 0.391 nan 8.310 nan 0.000 0.554 90 I N 2.056 122.734 120.570 0.180 0.000 2.410 90 I HA 0.467 4.633 4.170 -0.007 0.000 0.286 90 I C -0.626 175.587 176.117 0.160 0.000 1.009 90 I CA -0.223 61.118 61.300 0.068 0.000 1.111 90 I CB 1.173 39.027 38.000 -0.244 0.000 1.262 90 I HN 0.483 nan 8.210 nan 0.000 0.443 91 I N 6.726 127.430 120.570 0.224 0.000 2.603 91 I HA 0.353 4.519 4.170 -0.007 0.000 0.300 91 I C -0.476 175.737 176.117 0.160 0.000 1.017 91 I CA -0.563 60.845 61.300 0.180 0.000 1.098 91 I CB 1.883 39.922 38.000 0.066 0.000 1.279 91 I HN 0.588 nan 8.210 nan 0.000 0.437 92 N N 7.770 126.437 118.700 -0.055 0.000 2.420 92 N HA 0.274 5.010 4.740 -0.007 0.000 0.249 92 N C -2.179 173.178 175.510 -0.255 0.000 1.033 92 N CA -1.561 51.220 53.050 -0.450 0.000 0.944 92 N CB 1.814 39.917 38.487 -0.639 0.000 1.113 92 N HN 0.365 nan 8.380 nan 0.000 0.502 93 P HA -0.109 nan 4.420 nan 0.000 0.217 93 P C 1.467 178.688 177.300 -0.131 0.000 1.150 93 P CA 0.822 63.842 63.100 -0.134 0.000 0.832 93 P CB 0.293 31.930 31.700 -0.106 0.000 0.787 94 S N -0.371 115.227 115.700 -0.171 0.000 2.356 94 S HA -0.139 4.327 4.470 -0.007 0.000 0.223 94 S C 2.045 176.575 174.600 -0.116 0.000 1.032 94 S CA 2.107 60.225 58.200 -0.137 0.000 1.005 94 S CB -0.860 62.243 63.200 -0.162 0.000 0.867 94 S HN 0.276 nan 8.310 nan 0.000 0.449 95 S N -0.891 114.729 115.700 -0.134 0.000 2.486 95 S HA 0.372 4.837 4.470 -0.007 0.000 0.220 95 S C 1.711 176.262 174.600 -0.081 0.000 1.011 95 S CA 0.963 59.102 58.200 -0.103 0.000 0.921 95 S CB -0.273 62.861 63.200 -0.110 0.000 0.785 95 S HN 1.314 nan 8.310 nan 0.000 0.517 96 G N 1.166 109.914 108.800 -0.086 0.000 2.184 96 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.264 96 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.264 96 G C 0.005 174.870 174.900 -0.058 0.000 0.975 96 G CA 0.594 45.655 45.100 -0.065 0.000 0.642 96 G HN 0.559 nan 8.290 nan 0.000 0.536 97 L N 0.215 121.405 121.223 -0.054 0.000 2.439 97 L HA 0.677 5.013 4.340 -0.007 0.000 0.261 97 L C 0.999 177.879 176.870 0.017 0.000 1.153 97 L CA -0.788 54.035 54.840 -0.028 0.000 0.808 97 L CB 1.420 43.467 42.059 -0.020 0.000 1.126 97 L HN 0.294 nan 8.230 nan 0.000 0.460 98 V N 0.107 120.042 119.914 0.035 0.000 2.680 98 V HA 0.476 4.592 4.120 -0.007 0.000 0.309 98 V C -0.165 176.001 176.094 0.120 0.000 1.052 98 V CA -1.008 61.344 62.300 0.087 0.000 0.908 98 V CB 1.754 33.599 31.823 0.038 0.000 1.001 98 V HN 0.835 nan 8.190 nan 0.000 0.431 99 M N 3.730 123.397 119.600 0.112 0.000 2.252 99 M HA 0.364 4.840 4.480 -0.007 0.000 0.348 99 M C -0.278 176.189 176.300 0.279 0.000 1.334 99 M CA 1.151 56.465 55.300 0.023 0.000 1.071 99 M CB 0.229 32.589 32.600 -0.401 0.000 1.763 99 M HN 1.016 nan 8.290 nan 0.000 0.452 100 T N 4.417 119.127 114.554 0.261 0.000 2.916 100 T HA 0.662 5.008 4.350 -0.007 0.000 0.298 100 T C -1.127 173.743 174.700 0.283 0.000 1.031 100 T CA -0.723 61.548 62.100 0.284 0.000 0.993 100 T CB 1.707 70.653 68.868 0.130 0.000 1.045 100 T HN 0.709 nan 8.240 nan 0.000 0.454 101 A N 4.034 127.010 122.820 0.259 0.000 2.280 101 A HA 0.627 4.943 4.320 -0.007 0.000 0.320 101 A C -1.861 175.772 177.584 0.083 0.000 1.366 101 A CA -1.570 50.574 52.037 0.179 0.000 0.938 101 A CB 0.337 19.418 19.000 0.135 0.000 1.157 101 A HN 0.500 nan 8.150 nan 0.000 0.536 102 P HA -0.007 nan 4.420 nan 0.000 0.225 102 P C 0.298 177.617 177.300 0.033 0.000 1.156 102 P CA 1.011 64.138 63.100 0.046 0.000 0.787 102 P CB 0.300 32.028 31.700 0.045 0.000 0.802 103 R N -1.772 118.752 120.500 0.040 0.000 2.888 103 R HA 0.655 4.991 4.340 -0.007 0.000 0.266 103 R C 0.699 177.016 176.300 0.028 0.000 1.020 103 R CA -0.582 55.536 56.100 0.030 0.000 0.963 103 R CB 1.139 31.460 30.300 0.035 0.000 1.197 103 R HN -0.240 nan 8.270 nan 0.000 0.481 104 A N 0.889 123.718 122.820 0.016 0.000 2.123 104 A HA 0.207 4.523 4.320 -0.007 0.000 0.214 104 A C 0.868 178.467 177.584 0.026 0.000 1.152 104 A CA 0.749 52.793 52.037 0.011 0.000 0.728 104 A CB -0.089 18.909 19.000 -0.004 0.000 0.814 104 A HN 0.673 nan 8.150 nan 0.000 0.464 105 A N -0.116 122.724 122.820 0.032 0.000 2.386 105 A HA 0.479 4.795 4.320 -0.007 0.000 0.248 105 A C 0.849 178.468 177.584 0.057 0.000 1.082 105 A CA 0.191 52.247 52.037 0.033 0.000 0.789 105 A CB -0.138 18.884 19.000 0.037 0.000 1.025 105 A HN 0.425 nan 8.150 nan 0.000 0.490 106 S N 0.166 115.887 115.700 0.034 0.000 2.542 106 S HA 0.075 4.541 4.470 -0.007 0.000 0.287 106 S C 1.153 175.855 174.600 0.169 0.000 1.315 106 S CA 0.986 59.233 58.200 0.078 0.000 1.037 106 S CB -0.220 62.947 63.200 -0.055 0.000 0.822 106 S HN 0.839 nan 8.310 nan 0.000 0.513 107 R N -1.129 119.544 120.500 0.287 0.000 3.977 107 R HA -0.159 4.176 4.340 -0.007 0.000 0.428 107 R C 0.265 176.652 176.300 0.145 0.000 1.079 107 R CA 1.211 57.453 56.100 0.236 0.000 1.269 107 R CB -3.052 27.380 30.300 0.220 0.000 1.856 107 R HN 0.868 nan 8.270 nan 0.000 0.551 108 T N -0.297 114.336 114.554 0.131 0.000 2.916 108 T HA 0.470 4.816 4.350 -0.007 0.000 0.303 108 T C 0.709 175.474 174.700 0.107 0.000 1.025 108 T CA -0.420 61.741 62.100 0.103 0.000 1.142 108 T CB 1.140 70.064 68.868 0.094 0.000 0.947 108 T HN 0.183 nan 8.240 nan 0.000 0.544 109 I N 2.963 123.583 120.570 0.083 0.000 2.428 109 I HA 0.251 4.417 4.170 -0.007 0.000 0.289 109 I C 0.464 176.624 176.117 0.071 0.000 1.019 109 I CA -0.862 60.481 61.300 0.070 0.000 1.351 109 I CB 0.924 38.956 38.000 0.053 0.000 1.412 109 I HN 0.477 nan 8.210 nan 0.000 0.513 110 L N 6.976 128.232 121.223 0.056 0.000 2.371 110 L HA 0.470 4.806 4.340 -0.007 0.000 0.272 110 L C -0.316 176.572 176.870 0.029 0.000 1.124 110 L CA -0.372 54.498 54.840 0.049 0.000 0.816 110 L CB 0.684 42.729 42.059 -0.024 0.000 1.129 110 L HN 0.417 nan 8.230 nan 0.000 0.448 111 L N 3.208 124.461 121.223 0.050 0.000 2.354 111 L HA 0.525 4.861 4.340 -0.007 0.000 0.264 111 L C -0.537 176.368 176.870 0.057 0.000 1.008 111 L CA -0.810 54.058 54.840 0.047 0.000 0.819 111 L CB 2.436 44.524 42.059 0.048 0.000 1.339 111 L HN 0.433 nan 8.230 nan 0.000 0.420 112 L N 1.974 123.234 121.223 0.062 0.000 2.290 112 L HA 0.393 4.729 4.340 -0.007 0.000 0.284 112 L C -0.232 176.662 176.870 0.041 0.000 1.078 112 L CA 0.066 54.949 54.840 0.071 0.000 0.815 112 L CB 1.012 43.114 42.059 0.072 0.000 1.162 112 L HN 0.654 nan 8.230 nan 0.000 0.435 113 E N 1.531 121.751 120.200 0.034 0.000 2.429 113 E HA 0.230 4.576 4.350 -0.007 0.000 0.276 113 E C -1.524 175.068 176.600 -0.013 0.000 0.953 113 E CA -1.076 55.331 56.400 0.010 0.000 0.787 113 E CB 1.811 31.519 29.700 0.014 0.000 1.307 113 E HN 0.439 nan 8.360 nan 0.000 0.458 114 D N 1.678 122.061 120.400 -0.028 0.000 2.525 114 D HA -0.056 4.580 4.640 -0.007 0.000 0.235 114 D C -0.138 176.111 176.300 -0.085 0.000 1.137 114 D CA 0.496 54.464 54.000 -0.053 0.000 0.868 114 D CB 0.286 41.058 40.800 -0.046 0.000 1.180 114 D HN 0.230 nan 8.370 nan 0.000 0.465 115 N N 1.930 120.546 118.700 -0.139 0.000 2.431 115 N HA 0.047 4.783 4.740 -0.007 0.000 0.265 115 N C 0.438 175.780 175.510 -0.279 0.000 1.184 115 N CA -0.122 52.771 53.050 -0.261 0.000 0.943 115 N CB 0.176 38.426 38.487 -0.394 0.000 1.080 115 N HN 0.450 nan 8.380 nan 0.000 0.477 116 I N 0.665 121.101 120.570 -0.224 0.000 4.009 116 I HA 0.299 4.465 4.170 -0.007 0.000 0.331 116 I C -0.623 175.471 176.117 -0.039 0.000 1.462 116 I CA -0.567 60.661 61.300 -0.120 0.000 1.117 116 I CB -0.358 37.599 38.000 -0.071 0.000 1.091 116 I HN 0.330 nan 8.210 nan 0.000 0.410 117 Y N 0.874 121.124 120.300 -0.084 0.000 3.589 117 Y HA -0.253 4.293 4.550 -0.007 0.000 0.218 117 Y C 1.022 176.857 175.900 -0.109 0.000 1.234 117 Y CA 0.236 58.276 58.100 -0.100 0.000 1.576 117 Y CB -1.843 36.537 38.460 -0.133 0.000 1.487 117 Y HN 0.575 nan 8.280 nan 0.000 0.616 118 A N 0.389 123.200 122.820 -0.015 0.000 2.304 118 A HA 0.734 5.050 4.320 -0.007 0.000 0.271 118 A C 1.365 178.912 177.584 -0.061 0.000 1.091 118 A CA 0.025 52.043 52.037 -0.032 0.000 0.812 118 A CB 0.660 19.638 19.000 -0.036 0.000 1.056 118 A HN 0.836 nan 8.150 nan 0.000 0.489 119 A N 0.853 123.629 122.820 -0.074 0.000 2.024 119 A HA -0.068 4.248 4.320 -0.007 0.000 0.220 119 A C 2.155 179.634 177.584 -0.175 0.000 1.164 119 A CA 2.184 54.158 52.037 -0.105 0.000 0.643 119 A CB -0.974 17.980 19.000 -0.078 0.000 0.806 119 A HN 1.681 nan 8.150 nan 0.000 0.451 120 S N -1.074 114.543 115.700 -0.139 0.000 2.603 120 S HA -0.052 4.413 4.470 -0.007 0.000 0.229 120 S C 1.139 175.627 174.600 -0.187 0.000 0.972 120 S CA 0.981 59.081 58.200 -0.166 0.000 0.935 120 S CB -0.213 62.947 63.200 -0.066 0.000 0.769 120 S HN 0.706 nan 8.310 nan 0.000 0.536 121 Q N 0.440 120.139 119.800 -0.169 0.000 2.159 121 Q HA 0.324 4.659 4.340 -0.007 0.000 0.217 121 Q C 0.446 176.353 176.000 -0.156 0.000 0.818 121 Q CA -0.222 55.560 55.803 -0.035 0.000 1.008 121 Q CB 1.206 29.953 28.738 0.016 0.000 1.148 121 Q HN 0.592 nan 8.270 nan 0.000 0.491 122 G N 0.260 108.788 108.800 -0.454 0.000 2.356 122 G HA2 0.488 4.444 3.960 -0.007 0.000 0.322 122 G HA3 0.488 4.444 3.960 -0.007 0.000 0.322 122 G C -1.502 172.953 174.900 -0.743 0.000 1.125 122 G CA -0.234 44.658 45.100 -0.346 0.000 0.885 122 G HN 0.091 nan 8.290 nan 0.000 0.467 123 W N -0.319 121.005 121.300 0.041 0.000 3.167 123 W HA 0.581 5.237 4.660 -0.007 0.000 0.324 123 W C -0.449 176.099 176.519 0.048 0.000 1.230 123 W CA -0.712 56.653 57.345 0.034 0.000 1.184 123 W CB 2.317 31.775 29.460 -0.004 0.000 1.414 123 W HN 0.496 nan 8.180 nan 0.000 0.551 124 T N 1.707 116.434 114.554 0.288 0.000 2.881 124 T HA 0.400 4.746 4.350 -0.007 0.000 0.291 124 T C -1.093 173.706 174.700 0.165 0.000 0.990 124 T CA -0.619 61.592 62.100 0.185 0.000 0.976 124 T CB 1.270 70.218 68.868 0.134 0.000 0.970 124 T HN 0.149 nan 8.240 nan 0.000 0.438 125 V N 3.921 123.898 119.914 0.105 0.000 2.389 125 V HA 0.674 4.790 4.120 -0.007 0.000 0.264 125 V C 0.541 176.672 176.094 0.061 0.000 1.049 125 V CA 0.028 62.361 62.300 0.055 0.000 0.932 125 V CB 0.813 32.547 31.823 -0.148 0.000 1.011 125 V HN 1.015 nan 8.190 nan 0.000 0.475 126 T N 3.420 118.038 114.554 0.106 0.000 2.830 126 T HA 0.286 4.632 4.350 -0.007 0.000 0.322 126 T C 0.267 175.032 174.700 0.108 0.000 1.501 126 T CA -0.568 61.585 62.100 0.088 0.000 1.036 126 T CB 1.697 70.605 68.868 0.067 0.000 1.379 126 T HN 0.473 nan 8.240 nan 0.000 0.493 127 N N 1.845 120.596 118.700 0.086 0.000 2.373 127 N HA 0.112 4.848 4.740 -0.007 0.000 0.181 127 N C 0.140 175.685 175.510 0.058 0.000 1.082 127 N CA 0.130 53.229 53.050 0.082 0.000 0.885 127 N CB -0.002 38.529 38.487 0.072 0.000 0.977 127 N HN 0.491 nan 8.380 nan 0.000 0.462 128 N N 1.161 119.886 118.700 0.042 0.000 2.415 128 N HA 0.031 4.767 4.740 -0.007 0.000 0.246 128 N C 0.669 176.190 175.510 0.018 0.000 1.078 128 N CA -0.103 52.960 53.050 0.021 0.000 0.942 128 N CB 0.900 39.390 38.487 0.005 0.000 1.140 128 N HN -0.092 nan 8.380 nan 0.000 0.501 129 V N 0.591 120.515 119.914 0.016 0.000 3.514 129 V HA 0.347 4.462 4.120 -0.007 0.000 0.301 129 V C 0.389 176.460 176.094 -0.038 0.000 1.346 129 V CA 0.085 62.392 62.300 0.012 0.000 1.156 129 V CB -0.817 31.029 31.823 0.039 0.000 1.029 129 V HN 0.337 nan 8.190 nan 0.000 0.428 130 K N 1.555 121.922 120.400 -0.056 0.000 2.164 130 K HA 0.555 4.871 4.320 -0.007 0.000 0.258 130 K C -2.706 173.806 176.600 -0.148 0.000 0.951 130 K CA -2.007 54.217 56.287 -0.105 0.000 0.844 130 K CB 1.455 33.913 32.500 -0.070 0.000 1.099 130 K HN 0.089 nan 8.250 nan 0.000 0.435 131 P HA 0.013 nan 4.420 nan 0.000 0.267 131 P C -0.437 176.803 177.300 -0.101 0.000 1.200 131 P CA 0.183 63.124 63.100 -0.264 0.000 0.772 131 P CB 0.394 31.826 31.700 -0.447 0.000 0.855 132 I N 1.726 122.267 120.570 -0.050 0.000 2.395 132 I HA 0.133 4.299 4.170 -0.007 0.000 0.289 132 I C -0.075 176.050 176.117 0.013 0.000 1.023 132 I CA -0.509 60.777 61.300 -0.024 0.000 1.350 132 I CB 0.903 38.881 38.000 -0.036 0.000 1.409 132 I HN -0.031 nan 8.210 nan 0.000 0.507 133 V N 6.284 126.207 119.914 0.016 0.000 2.370 133 V HA 0.784 4.900 4.120 -0.007 0.000 0.283 133 V C 0.156 176.276 176.094 0.043 0.000 1.023 133 V CA -0.341 61.985 62.300 0.043 0.000 0.857 133 V CB 1.071 32.907 31.823 0.022 0.000 0.985 133 V HN 0.872 nan 8.190 nan 0.000 0.443 134 A N 3.541 126.414 122.820 0.089 0.000 2.587 134 A HA 0.833 5.149 4.320 -0.007 0.000 0.293 134 A C -0.276 177.419 177.584 0.185 0.000 1.087 134 A CA -0.566 51.529 52.037 0.096 0.000 0.692 134 A CB 1.805 20.836 19.000 0.052 0.000 1.291 134 A HN 0.616 nan 8.150 nan 0.000 0.407 135 S N -0.099 115.697 115.700 0.159 0.000 2.603 135 S HA 0.559 5.025 4.470 -0.007 0.000 0.268 135 S C -0.211 174.542 174.600 0.255 0.000 1.317 135 S CA -0.057 58.285 58.200 0.236 0.000 1.012 135 S CB 0.351 63.640 63.200 0.149 0.000 0.926 135 S HN 0.458 nan 8.310 nan 0.000 0.539 136 I N 2.312 123.066 120.570 0.308 0.000 2.420 136 I HA 0.286 4.452 4.170 -0.007 0.000 0.282 136 I C -0.969 175.332 176.117 0.307 0.000 1.019 136 I CA -0.564 60.870 61.300 0.223 0.000 1.130 136 I CB 1.357 39.345 38.000 -0.020 0.000 1.262 136 I HN 0.226 nan 8.210 nan 0.000 0.454 137 V N 5.770 125.852 119.914 0.280 0.000 2.439 137 V HA 0.749 4.865 4.120 -0.007 0.000 0.282 137 V C 0.648 176.874 176.094 0.221 0.000 1.039 137 V CA -0.086 62.346 62.300 0.221 0.000 0.913 137 V CB 1.175 33.074 31.823 0.125 0.000 0.983 137 V HN 0.925 nan 8.190 nan 0.000 0.460 138 G N 2.165 111.008 108.800 0.071 0.000 3.253 138 G HA2 0.331 4.287 3.960 -0.007 0.000 0.175 138 G HA3 0.331 4.287 3.960 -0.007 0.000 0.175 138 G C -0.927 173.815 174.900 -0.263 0.000 1.098 138 G CA -0.616 44.270 45.100 -0.356 0.000 0.790 138 G HN 0.419 nan 8.290 nan 0.000 0.648 139 Y N 1.933 121.928 120.300 -0.508 0.000 2.810 139 Y HA 0.117 4.663 4.550 -0.007 0.000 0.332 139 Y C 1.468 177.273 175.900 -0.159 0.000 1.243 139 Y CA 1.132 59.049 58.100 -0.306 0.000 1.537 139 Y CB 0.208 38.493 38.460 -0.292 0.000 1.265 139 Y HN 0.649 nan 8.280 nan 0.000 0.572 140 K N 3.233 123.270 120.400 -0.605 0.000 3.209 140 K HA -0.276 4.040 4.320 -0.007 0.000 0.289 140 K C -0.079 176.386 176.600 -0.226 0.000 1.191 140 K CA 0.906 56.901 56.287 -0.487 0.000 0.851 140 K CB -0.799 31.346 32.500 -0.592 0.000 1.242 140 K HN 0.836 nan 8.250 nan 0.000 0.480 141 E N -2.209 117.898 120.200 -0.155 0.000 2.722 141 E HA -0.235 4.111 4.350 -0.007 0.000 0.265 141 E C 0.020 176.604 176.600 -0.027 0.000 1.081 141 E CA 1.805 58.162 56.400 -0.070 0.000 0.781 141 E CB -1.701 27.964 29.700 -0.058 0.000 1.372 141 E HN 0.567 nan 8.360 nan 0.000 0.423 142 M N -0.764 118.823 119.600 -0.021 0.000 2.371 142 M HA 0.324 4.800 4.480 -0.007 0.000 0.301 142 M C 0.536 176.905 176.300 0.115 0.000 1.173 142 M CA -0.383 54.944 55.300 0.046 0.000 1.020 142 M CB 1.298 33.931 32.600 0.056 0.000 1.490 142 M HN 0.011 nan 8.290 nan 0.000 0.485 143 c N 1.767 120.459 118.600 0.154 0.000 2.355 143 c HA 0.524 5.090 4.570 -0.007 0.000 0.332 143 c C -0.082 174.173 174.090 0.274 0.000 1.255 143 c CA -0.900 55.557 56.329 0.214 0.000 1.792 143 c CB 0.950 43.563 42.510 0.172 0.000 2.300 143 c HN 0.684 nan 8.230 nan 0.000 0.515 144 L N 3.665 125.097 121.223 0.349 0.000 2.453 144 L HA 0.260 4.595 4.340 -0.007 0.000 0.272 144 L C 0.075 177.208 176.870 0.439 0.000 1.182 144 L CA 1.188 56.223 54.840 0.325 0.000 0.858 144 L CB 0.222 42.318 42.059 0.063 0.000 1.120 144 L HN 0.785 nan 8.230 nan 0.000 0.474 145 Q N 2.673 122.639 119.800 0.277 0.000 2.331 145 Q HA 0.514 4.850 4.340 -0.007 0.000 0.272 145 Q C -1.138 174.842 176.000 -0.033 0.000 1.062 145 Q CA -0.709 55.158 55.803 0.106 0.000 0.806 145 Q CB 1.733 30.439 28.738 -0.053 0.000 1.312 145 Q HN 0.819 nan 8.270 nan 0.000 0.431 146 S N 2.577 118.201 115.700 -0.127 0.000 2.586 146 S HA 0.440 4.906 4.470 -0.007 0.000 0.274 146 S C -0.056 174.339 174.600 -0.342 0.000 1.281 146 S CA -0.608 57.483 58.200 -0.181 0.000 1.035 146 S CB 0.856 63.946 63.200 -0.185 0.000 0.962 146 S HN 0.728 nan 8.310 nan 0.000 0.512 147 N N 0.945 119.410 118.700 -0.392 0.000 2.433 147 N HA 0.329 5.065 4.740 -0.007 0.000 0.270 147 N C 0.387 175.796 175.510 -0.170 0.000 1.354 147 N CA 0.351 53.183 53.050 -0.364 0.000 0.889 147 N CB 0.830 38.856 38.487 -0.768 0.000 1.285 147 N HN 1.127 nan 8.380 nan 0.000 0.503 148 G N 1.107 109.827 108.800 -0.133 0.000 2.663 148 G HA2 -0.195 3.760 3.960 -0.007 0.000 0.686 148 G HA3 -0.195 3.760 3.960 -0.007 0.000 0.686 148 G C -0.656 174.217 174.900 -0.045 0.000 1.246 148 G CA -0.873 44.184 45.100 -0.072 0.000 0.795 148 G HN 0.288 nan 8.290 nan 0.000 0.627 149 E N 0.748 120.931 120.200 -0.028 0.000 2.502 149 E HA 0.150 4.496 4.350 -0.007 0.000 0.261 149 E C 1.197 177.798 176.600 0.001 0.000 0.974 149 E CA 0.722 57.115 56.400 -0.012 0.000 0.936 149 E CB 0.034 29.727 29.700 -0.011 0.000 0.926 149 E HN 0.658 nan 8.360 nan 0.000 0.459 150 N N 1.896 120.602 118.700 0.009 0.000 2.965 150 N HA -0.211 4.525 4.740 -0.007 0.000 0.232 150 N C -1.082 174.451 175.510 0.037 0.000 0.913 150 N CA 1.317 54.380 53.050 0.021 0.000 0.981 150 N CB -1.503 36.996 38.487 0.020 0.000 1.077 150 N HN 0.548 nan 8.380 nan 0.000 0.589 151 N N -0.099 118.621 118.700 0.034 0.000 2.477 151 N HA 0.546 5.282 4.740 -0.007 0.000 0.284 151 N C 0.557 176.106 175.510 0.065 0.000 1.182 151 N CA -0.229 52.865 53.050 0.074 0.000 0.949 151 N CB 0.877 39.408 38.487 0.074 0.000 1.204 151 N HN 0.147 nan 8.380 nan 0.000 0.526 152 G N -0.099 108.809 108.800 0.181 0.000 2.441 152 G HA2 0.303 4.259 3.960 -0.007 0.000 0.243 152 G HA3 0.303 4.259 3.960 -0.007 0.000 0.243 152 G C 0.380 175.277 174.900 -0.005 0.000 1.281 152 G CA -0.526 44.692 45.100 0.198 0.000 0.854 152 G HN 0.388 nan 8.290 nan 0.000 0.560 153 V N 0.293 120.195 119.914 -0.021 0.000 3.133 153 V HA 0.865 4.980 4.120 -0.007 0.000 0.305 153 V C -0.133 176.004 176.094 0.071 0.000 1.084 153 V CA -0.694 61.520 62.300 -0.143 0.000 1.089 153 V CB 0.459 32.234 31.823 -0.080 0.000 1.073 153 V HN 1.078 nan 8.190 nan 0.000 0.477 154 W N 1.373 122.736 121.300 0.105 0.000 2.895 154 W HA 0.784 5.440 4.660 -0.007 0.000 0.377 154 W C -1.381 175.222 176.519 0.141 0.000 1.191 154 W CA -1.360 56.048 57.345 0.105 0.000 1.179 154 W CB 0.861 30.368 29.460 0.077 0.000 1.469 154 W HN 0.512 nan 8.180 nan 0.000 0.577 155 M N 2.550 122.440 119.600 0.484 0.000 2.233 155 M HA 0.461 4.937 4.480 -0.007 0.000 0.355 155 M C -0.347 176.154 176.300 0.335 0.000 1.191 155 M CA -0.560 54.945 55.300 0.341 0.000 1.101 155 M CB 0.748 33.510 32.600 0.270 0.000 1.592 155 M HN 0.485 nan 8.290 nan 0.000 0.461 156 E N 0.828 121.171 120.200 0.239 0.000 2.408 156 E HA 0.300 4.646 4.350 -0.007 0.000 0.275 156 E C -1.382 175.290 176.600 0.119 0.000 0.935 156 E CA -0.749 55.763 56.400 0.186 0.000 0.775 156 E CB 1.621 31.435 29.700 0.189 0.000 1.277 156 E HN 0.473 nan 8.360 nan 0.000 0.455 157 D N 0.873 121.322 120.400 0.083 0.000 2.583 157 D HA -0.023 4.613 4.640 -0.007 0.000 0.232 157 D C 0.015 176.348 176.300 0.055 0.000 1.128 157 D CA 0.460 54.491 54.000 0.053 0.000 0.859 157 D CB 0.300 41.121 40.800 0.036 0.000 1.169 157 D HN 0.273 nan 8.370 nan 0.000 0.481 158 c N 2.738 121.367 118.600 0.050 0.000 2.676 158 c HA 0.287 4.852 4.570 -0.007 0.000 0.416 158 c C 0.769 174.878 174.090 0.033 0.000 1.299 158 c CA -0.192 56.167 56.329 0.050 0.000 2.048 158 c CB -0.795 41.744 42.510 0.049 0.000 2.713 158 c HN 0.612 nan 8.230 nan 0.000 0.624 159 E N 0.955 121.171 120.200 0.027 0.000 2.311 159 E HA 0.534 4.880 4.350 -0.007 0.000 0.281 159 E C -0.135 176.468 176.600 0.005 0.000 0.905 159 E CA -0.537 55.871 56.400 0.013 0.000 0.778 159 E CB 1.071 30.778 29.700 0.010 0.000 1.240 159 E HN 0.479 nan 8.360 nan 0.000 0.410 160 A N 2.956 125.778 122.820 0.003 0.000 1.978 160 A HA -0.217 4.099 4.320 -0.007 0.000 0.220 160 A C 2.144 179.720 177.584 -0.013 0.000 1.170 160 A CA 2.383 54.418 52.037 -0.002 0.000 0.636 160 A CB -1.029 17.971 19.000 -0.001 0.000 0.810 160 A HN 0.830 nan 8.150 nan 0.000 0.448 161 T N -2.956 111.589 114.554 -0.015 0.000 3.055 161 T HA 0.072 4.418 4.350 -0.007 0.000 0.265 161 T C 1.030 175.709 174.700 -0.036 0.000 1.111 161 T CA 0.867 62.953 62.100 -0.023 0.000 1.118 161 T CB -0.493 68.365 68.868 -0.017 0.000 0.909 161 T HN 0.308 nan 8.240 nan 0.000 0.501 162 S N 1.142 116.819 115.700 -0.039 0.000 2.443 162 S HA 0.295 4.761 4.470 -0.007 0.000 0.284 162 S C 1.143 175.683 174.600 -0.100 0.000 1.206 162 S CA -0.694 57.471 58.200 -0.059 0.000 1.074 162 S CB -0.344 62.827 63.200 -0.048 0.000 0.963 162 S HN 0.469 nan 8.310 nan 0.000 0.501 163 L N 4.528 125.683 121.223 -0.113 0.000 2.217 163 L HA -0.067 4.269 4.340 -0.007 0.000 0.211 163 L C 2.396 179.114 176.870 -0.253 0.000 1.107 163 L CA 0.980 55.727 54.840 -0.156 0.000 0.783 163 L CB -0.361 41.621 42.059 -0.128 0.000 0.919 163 L HN 0.705 nan 8.230 nan 0.000 0.442 164 Q N -0.170 119.484 119.800 -0.243 0.000 2.482 164 Q HA -0.123 4.213 4.340 -0.007 0.000 0.209 164 Q C 1.344 177.067 176.000 -0.463 0.000 0.961 164 Q CA 0.535 56.125 55.803 -0.354 0.000 0.945 164 Q CB 0.155 28.738 28.738 -0.258 0.000 1.012 164 Q HN 0.587 nan 8.270 nan 0.000 0.515 165 Q N 0.029 119.633 119.800 -0.328 0.000 2.280 165 Q HA 0.068 4.404 4.340 -0.007 0.000 0.201 165 Q C -0.356 175.404 176.000 -0.400 0.000 0.890 165 Q CA 0.087 55.736 55.803 -0.256 0.000 0.947 165 Q CB 0.631 29.345 28.738 -0.040 0.000 1.081 165 Q HN 0.320 nan 8.270 nan 0.000 0.502 166 Q N 0.048 119.505 119.800 -0.572 0.000 2.325 166 Q HA 0.274 4.610 4.340 -0.007 0.000 0.262 166 Q C -1.385 174.272 176.000 -0.572 0.000 0.968 166 Q CA -0.271 55.298 55.803 -0.389 0.000 0.877 166 Q CB 1.058 29.667 28.738 -0.214 0.000 1.253 166 Q HN 0.140 nan 8.270 nan 0.000 0.448 167 W N 1.046 122.342 121.300 -0.006 0.000 2.587 167 W HA 0.606 5.262 4.660 -0.007 0.000 0.324 167 W C -0.387 176.153 176.519 0.035 0.000 1.040 167 W CA -0.838 56.509 57.345 0.004 0.000 1.222 167 W CB 1.516 30.972 29.460 -0.007 0.000 1.381 167 W HN 0.577 nan 8.180 nan 0.000 0.483 168 A N 4.449 127.455 122.820 0.310 0.000 2.252 168 A HA 0.641 4.957 4.320 -0.007 0.000 0.309 168 A C -0.772 177.026 177.584 0.357 0.000 1.285 168 A CA -0.626 51.585 52.037 0.289 0.000 0.900 168 A CB 0.085 19.311 19.000 0.377 0.000 1.157 168 A HN 0.735 nan 8.150 nan 0.000 0.536 169 L N 3.787 125.148 121.223 0.230 0.000 2.282 169 L HA 0.273 4.609 4.340 -0.007 0.000 0.287 169 L C -0.708 176.284 176.870 0.203 0.000 1.075 169 L CA -0.399 54.564 54.840 0.205 0.000 0.839 169 L CB -0.301 41.794 42.059 0.059 0.000 1.219 169 L HN 0.636 nan 8.230 nan 0.000 0.434 170 Y N 0.905 121.256 120.300 0.084 0.000 2.316 170 Y HA 0.241 4.787 4.550 -0.007 0.000 0.324 170 Y C 1.490 177.422 175.900 0.055 0.000 1.267 170 Y CA 0.123 58.258 58.100 0.059 0.000 1.311 170 Y CB 1.566 40.054 38.460 0.047 0.000 1.267 170 Y HN 0.546 nan 8.280 nan 0.000 0.516 171 G N 0.218 109.083 108.800 0.110 0.000 2.471 171 G HA2 -0.212 3.744 3.960 -0.007 0.000 0.219 171 G HA3 -0.212 3.744 3.960 -0.007 0.000 0.219 171 G C 0.717 175.657 174.900 0.067 0.000 1.125 171 G CA 0.837 45.991 45.100 0.090 0.000 0.775 171 G HN 0.735 nan 8.290 nan 0.000 0.548 172 D N -0.343 120.082 120.400 0.043 0.000 2.324 172 D HA 0.014 4.650 4.640 -0.007 0.000 0.235 172 D C 1.036 177.330 176.300 -0.010 0.000 1.095 172 D CA -0.363 53.573 54.000 -0.106 0.000 0.871 172 D CB -0.036 40.672 40.800 -0.153 0.000 0.906 172 D HN 0.083 nan 8.370 nan 0.000 0.522 173 R N -0.898 119.668 120.500 0.111 0.000 3.872 173 R HA -0.121 4.215 4.340 -0.007 0.000 0.341 173 R C -0.049 176.379 176.300 0.213 0.000 1.172 173 R CA 1.100 57.308 56.100 0.180 0.000 0.901 173 R CB -3.501 26.885 30.300 0.143 0.000 1.422 173 R HN 0.591 nan 8.270 nan 0.000 0.523 174 T N -1.924 112.747 114.554 0.196 0.000 2.918 174 T HA 0.781 5.127 4.350 -0.007 0.000 0.283 174 T C 0.772 175.618 174.700 0.243 0.000 1.001 174 T CA -0.840 61.385 62.100 0.209 0.000 1.041 174 T CB 2.052 70.963 68.868 0.072 0.000 1.028 174 T HN 0.194 nan 8.240 nan 0.000 0.511 175 I N 2.209 122.902 120.570 0.205 0.000 2.390 175 I HA 0.392 4.558 4.170 -0.007 0.000 0.283 175 I C 0.478 176.693 176.117 0.163 0.000 1.016 175 I CA -0.825 60.553 61.300 0.130 0.000 1.151 175 I CB 1.069 38.972 38.000 -0.161 0.000 1.293 175 I HN 0.487 nan 8.210 nan 0.000 0.458 176 R N 4.370 125.015 120.500 0.242 0.000 2.668 176 R HA 0.590 4.926 4.340 -0.007 0.000 0.279 176 R C -0.748 175.722 176.300 0.284 0.000 0.976 176 R CA -1.081 55.126 56.100 0.178 0.000 0.978 176 R CB 2.407 32.664 30.300 -0.073 0.000 1.133 176 R HN 0.240 nan 8.270 nan 0.000 0.484 177 V N 2.985 122.978 119.914 0.131 0.000 2.450 177 V HA -0.094 4.022 4.120 -0.007 0.000 0.281 177 V C 1.533 177.575 176.094 -0.087 0.000 1.019 177 V CA 0.349 62.595 62.300 -0.090 0.000 1.062 177 V CB 0.455 32.210 31.823 -0.113 0.000 0.979 177 V HN 0.759 nan 8.190 nan 0.000 0.477 178 N N 4.202 122.814 118.700 -0.147 0.000 2.166 178 N HA -0.165 4.571 4.740 -0.007 0.000 0.186 178 N C 1.967 177.447 175.510 -0.050 0.000 1.019 178 N CA 1.844 54.864 53.050 -0.049 0.000 0.856 178 N CB 0.048 38.490 38.487 -0.076 0.000 0.993 178 N HN 0.757 nan 8.380 nan 0.000 0.426 179 S N -2.784 112.854 115.700 -0.102 0.000 2.527 179 S HA 0.076 4.542 4.470 -0.007 0.000 0.222 179 S C 0.176 174.742 174.600 -0.057 0.000 0.985 179 S CA 0.309 58.463 58.200 -0.076 0.000 0.921 179 S CB 0.034 63.175 63.200 -0.099 0.000 0.772 179 S HN 0.134 nan 8.310 nan 0.000 0.529 180 T N 1.898 116.416 114.554 -0.059 0.000 3.296 180 T HA 0.389 4.735 4.350 -0.007 0.000 0.333 180 T C 0.202 174.879 174.700 -0.039 0.000 1.280 180 T CA -0.592 61.480 62.100 -0.046 0.000 1.558 180 T CB 0.856 69.690 68.868 -0.056 0.000 0.929 180 T HN 0.207 nan 8.240 nan 0.000 0.596 181 R N 0.757 121.244 120.500 -0.021 0.000 2.323 181 R HA 0.103 4.439 4.340 -0.007 0.000 0.198 181 R C 2.168 178.399 176.300 -0.115 0.000 0.988 181 R CA 0.306 56.380 56.100 -0.044 0.000 1.041 181 R CB 0.064 30.400 30.300 0.060 0.000 0.926 181 R HN 0.542 nan 8.270 nan 0.000 0.476 182 G N 0.200 108.957 108.800 -0.072 0.000 2.920 182 G HA2 0.049 4.005 3.960 -0.007 0.000 0.208 182 G HA3 0.049 4.005 3.960 -0.007 0.000 0.208 182 G C 0.341 175.199 174.900 -0.069 0.000 1.159 182 G CA -0.018 45.036 45.100 -0.076 0.000 0.784 182 G HN 0.063 nan 8.290 nan 0.000 0.535 183 L N 0.188 121.376 121.223 -0.058 0.000 2.334 183 L HA 0.524 4.860 4.340 -0.007 0.000 0.276 183 L C -0.665 176.204 176.870 -0.003 0.000 1.014 183 L CA -0.904 53.922 54.840 -0.025 0.000 0.815 183 L CB 2.227 44.277 42.059 -0.015 0.000 1.268 183 L HN -0.125 nan 8.230 nan 0.000 0.428 184 c N 1.904 120.518 118.600 0.024 0.000 2.563 184 c HA 0.443 5.009 4.570 -0.007 0.000 0.314 184 c C 0.276 174.418 174.090 0.088 0.000 1.199 184 c CA -0.761 55.601 56.329 0.055 0.000 1.564 184 c CB 2.068 44.601 42.510 0.038 0.000 2.173 184 c HN 0.483 nan 8.230 nan 0.000 0.485 185 V N 3.969 123.929 119.914 0.076 0.000 2.540 185 V HA 0.294 4.410 4.120 -0.007 0.000 0.297 185 V C 0.445 176.679 176.094 0.234 0.000 1.024 185 V CA 1.000 63.300 62.300 0.000 0.000 1.105 185 V CB 0.647 32.241 31.823 -0.381 0.000 0.938 185 V HN 1.035 nan 8.190 nan 0.000 0.482 186 T N 3.314 117.981 114.554 0.189 0.000 2.991 186 T HA 0.267 4.613 4.350 -0.007 0.000 0.303 186 T C -0.170 174.640 174.700 0.183 0.000 1.015 186 T CA -0.402 61.820 62.100 0.203 0.000 1.007 186 T CB 1.606 70.523 68.868 0.081 0.000 1.034 186 T HN 0.748 nan 8.240 nan 0.000 0.446 187 T N 1.926 116.592 114.554 0.187 0.000 2.869 187 T HA 0.224 4.570 4.350 -0.007 0.000 0.295 187 T C 0.696 175.347 174.700 -0.081 0.000 0.987 187 T CA -0.432 61.716 62.100 0.079 0.000 1.109 187 T CB 0.122 69.032 68.868 0.070 0.000 0.932 187 T HN 0.634 nan 8.240 nan 0.000 0.518 188 N N 3.055 121.718 118.700 -0.062 0.000 3.052 188 N HA 0.391 5.127 4.740 -0.007 0.000 0.302 188 N C 0.208 175.624 175.510 -0.157 0.000 1.332 188 N CA -0.075 52.919 53.050 -0.093 0.000 1.129 188 N CB -0.488 37.981 38.487 -0.031 0.000 1.436 188 N HN 0.965 nan 8.380 nan 0.000 0.536 189 G N 0.354 108.959 108.800 -0.325 0.000 2.361 189 G HA2 -0.113 3.843 3.960 -0.007 0.000 0.331 189 G HA3 -0.113 3.843 3.960 -0.007 0.000 0.331 189 G C -0.971 173.624 174.900 -0.509 0.000 1.324 189 G CA -0.799 44.047 45.100 -0.425 0.000 0.984 189 G HN 0.315 nan 8.290 nan 0.000 0.586 190 Y N 0.600 120.889 120.300 -0.018 0.000 2.584 190 Y HA 0.344 4.890 4.550 -0.007 0.000 0.254 190 Y C 1.177 177.060 175.900 -0.030 0.000 1.177 190 Y CA -0.628 57.450 58.100 -0.038 0.000 1.216 190 Y CB 0.571 38.999 38.460 -0.052 0.000 1.172 190 Y HN 0.322 nan 8.280 nan 0.000 0.529 191 N N 0.033 118.774 118.700 0.067 0.000 2.472 191 N HA 0.111 4.847 4.740 -0.007 0.000 0.289 191 N C -0.313 175.220 175.510 0.037 0.000 1.156 191 N CA -0.378 52.698 53.050 0.044 0.000 0.940 191 N CB 1.550 40.057 38.487 0.033 0.000 1.200 191 N HN -0.082 nan 8.380 nan 0.000 0.511 192 S N 0.324 116.031 115.700 0.013 0.000 2.549 192 S HA 0.015 4.481 4.470 -0.007 0.000 0.286 192 S C 0.750 175.422 174.600 0.119 0.000 1.314 192 S CA 0.488 58.704 58.200 0.027 0.000 1.062 192 S CB -0.050 63.085 63.200 -0.109 0.000 0.865 192 S HN 0.640 nan 8.310 nan 0.000 0.498 193 K N 1.092 121.621 120.400 0.214 0.000 3.548 193 K HA -0.146 4.170 4.320 -0.007 0.000 0.296 193 K C -0.884 175.777 176.600 0.102 0.000 1.324 193 K CA 1.129 57.520 56.287 0.173 0.000 0.976 193 K CB -1.103 31.487 32.500 0.150 0.000 1.294 193 K HN 0.683 nan 8.250 nan 0.000 0.464 194 D N 0.995 121.443 120.400 0.081 0.000 2.414 194 D HA 0.114 4.750 4.640 -0.007 0.000 0.242 194 D C 0.087 176.423 176.300 0.061 0.000 1.129 194 D CA -0.031 53.996 54.000 0.046 0.000 0.885 194 D CB 0.711 41.513 40.800 0.004 0.000 1.198 194 D HN 0.065 nan 8.370 nan 0.000 0.437 195 L N 2.475 123.726 121.223 0.047 0.000 2.395 195 L HA 0.322 4.658 4.340 -0.007 0.000 0.269 195 L C -0.301 176.605 176.870 0.060 0.000 1.133 195 L CA -0.153 54.723 54.840 0.061 0.000 0.812 195 L CB 0.713 42.808 42.059 0.061 0.000 1.125 195 L HN 0.301 nan 8.230 nan 0.000 0.452 196 I N 5.839 126.447 120.570 0.063 0.000 2.353 196 I HA 0.373 4.539 4.170 -0.007 0.000 0.293 196 I C 0.088 176.223 176.117 0.030 0.000 0.992 196 I CA -0.369 60.955 61.300 0.041 0.000 1.268 196 I CB 0.935 38.916 38.000 -0.031 0.000 1.387 196 I HN 0.602 nan 8.210 nan 0.000 0.478 197 I N 3.718 124.305 120.570 0.029 0.000 3.343 197 I HA 0.579 4.745 4.170 -0.007 0.000 0.315 197 I C -1.233 174.896 176.117 0.020 0.000 1.153 197 I CA -1.085 60.232 61.300 0.029 0.000 0.952 197 I CB 2.203 40.226 38.000 0.039 0.000 1.287 197 I HN 0.156 nan 8.210 nan 0.000 0.472 198 I N 3.253 123.834 120.570 0.020 0.000 2.354 198 I HA 0.551 4.717 4.170 -0.007 0.000 0.292 198 I C -0.504 175.626 176.117 0.022 0.000 0.989 198 I CA -0.444 60.875 61.300 0.031 0.000 1.188 198 I CB 1.141 39.156 38.000 0.026 0.000 1.342 198 I HN 0.478 nan 8.210 nan 0.000 0.457 199 L N 4.984 126.222 121.223 0.026 0.000 2.422 199 L HA 0.407 4.743 4.340 -0.007 0.000 0.264 199 L C 0.166 177.039 176.870 0.006 0.000 0.984 199 L CA -1.041 53.807 54.840 0.014 0.000 0.819 199 L CB 2.644 44.710 42.059 0.012 0.000 1.330 199 L HN 0.526 nan 8.230 nan 0.000 0.410 200 K N 1.501 121.899 120.400 -0.003 0.000 2.543 200 K HA -0.003 4.313 4.320 -0.007 0.000 0.279 200 K C -0.602 175.988 176.600 -0.016 0.000 1.001 200 K CA -0.252 56.027 56.287 -0.013 0.000 1.088 200 K CB 0.324 32.817 32.500 -0.013 0.000 0.863 200 K HN 0.580 nan 8.250 nan 0.000 0.488 201 c N 4.721 123.301 118.600 -0.032 0.000 2.634 201 c HA 0.035 4.601 4.570 -0.007 0.000 0.418 201 c C 0.964 175.034 174.090 -0.033 0.000 1.373 201 c CA -0.136 56.169 56.329 -0.041 0.000 1.756 201 c CB -0.385 42.075 42.510 -0.084 0.000 2.589 201 c HN 0.899 nan 8.230 nan 0.000 0.602 202 Q N 0.616 120.401 119.800 -0.025 0.000 2.073 202 Q HA 0.243 4.578 4.340 -0.007 0.000 0.215 202 Q C 1.347 177.335 176.000 -0.021 0.000 0.776 202 Q CA 0.516 56.308 55.803 -0.018 0.000 1.008 202 Q CB 0.887 29.620 28.738 -0.008 0.000 1.196 202 Q HN 1.140 nan 8.270 nan 0.000 0.458 203 G N 1.107 109.887 108.800 -0.033 0.000 2.159 203 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.256 203 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.256 203 G C 0.058 174.939 174.900 -0.032 0.000 0.977 203 G CA 0.016 45.091 45.100 -0.042 0.000 0.652 203 G HN 0.237 nan 8.290 nan 0.000 0.531 204 L N -0.222 120.991 121.223 -0.015 0.000 2.439 204 L HA 0.329 4.665 4.340 -0.007 0.000 0.261 204 L C -0.670 176.201 176.870 0.002 0.000 1.153 204 L CA -2.014 52.831 54.840 0.009 0.000 0.808 204 L CB 0.805 42.882 42.059 0.030 0.000 1.126 204 L HN -0.158 nan 8.230 nan 0.000 0.460 205 P HA -0.136 nan 4.420 nan 0.000 0.222 205 P C 1.294 178.623 177.300 0.048 0.000 1.147 205 P CA 0.966 64.079 63.100 0.021 0.000 0.790 205 P CB 0.128 31.813 31.700 -0.025 0.000 0.780 206 S N -1.517 114.262 115.700 0.132 0.000 2.515 206 S HA -0.077 4.388 4.470 -0.007 0.000 0.231 206 S C 1.541 176.050 174.600 -0.152 0.000 0.987 206 S CA 0.646 58.832 58.200 -0.024 0.000 0.936 206 S CB -0.768 62.352 63.200 -0.133 0.000 0.766 206 S HN 0.265 nan 8.310 nan 0.000 0.528 207 Q N 0.044 119.765 119.800 -0.132 0.000 2.194 207 Q HA 0.320 4.656 4.340 -0.007 0.000 0.214 207 Q C 0.239 176.136 176.000 -0.172 0.000 0.838 207 Q CA -0.255 55.522 55.803 -0.044 0.000 0.972 207 Q CB 0.678 29.428 28.738 0.019 0.000 1.131 207 Q HN 0.458 nan 8.270 nan 0.000 0.498 208 R N 0.172 120.413 120.500 -0.432 0.000 2.407 208 R HA 0.404 4.740 4.340 -0.007 0.000 0.303 208 R C -1.731 174.128 176.300 -0.735 0.000 0.981 208 R CA -0.156 55.732 56.100 -0.352 0.000 0.905 208 R CB 0.787 30.977 30.300 -0.183 0.000 1.099 208 R HN -0.063 nan 8.270 nan 0.000 0.459 209 W N 4.284 125.594 121.300 0.017 0.000 3.033 209 W HA 0.451 5.107 4.660 -0.007 0.000 0.336 209 W C -1.248 175.338 176.519 0.111 0.000 1.173 209 W CA -0.713 56.613 57.345 -0.032 0.000 1.185 209 W CB 1.532 30.877 29.460 -0.191 0.000 1.425 209 W HN 0.406 nan 8.180 nan 0.000 0.536 210 F N 2.145 122.162 119.950 0.111 0.000 2.557 210 F HA 0.578 5.101 4.527 -0.007 0.000 0.316 210 F C -1.460 174.353 175.800 0.021 0.000 1.141 210 F CA -1.244 56.827 58.000 0.118 0.000 0.922 210 F CB 0.941 39.985 39.000 0.074 0.000 1.194 210 F HN 0.136 nan 8.300 nan 0.000 0.443 211 F N 6.028 125.788 119.950 -0.317 0.000 2.404 211 F HA 0.237 4.760 4.527 -0.007 0.000 0.359 211 F C 0.434 175.747 175.800 -0.811 0.000 1.134 211 F CA -0.630 57.130 58.000 -0.401 0.000 1.160 211 F CB 0.162 39.069 39.000 -0.154 0.000 1.186 211 F HN 0.519 nan 8.300 nan 0.000 0.526 212 N N 0.097 118.369 118.700 -0.713 0.000 2.476 212 N HA 0.137 4.873 4.740 -0.007 0.000 0.287 212 N C 0.886 176.299 175.510 -0.162 0.000 1.262 212 N CA -0.214 52.453 53.050 -0.639 0.000 0.980 212 N CB 0.341 38.575 38.487 -0.421 0.000 1.163 212 N HN 0.319 nan 8.380 nan 0.000 0.592 213 S N -2.113 113.562 115.700 -0.042 0.000 2.489 213 S HA -0.008 4.458 4.470 -0.007 0.000 0.228 213 S C 0.271 174.885 174.600 0.023 0.000 0.995 213 S CA 0.321 58.532 58.200 0.018 0.000 0.934 213 S CB -0.270 62.961 63.200 0.052 0.000 0.771 213 S HN 0.543 nan 8.310 nan 0.000 0.522 214 D N 1.419 121.829 120.400 0.017 0.000 2.328 214 D HA 0.261 4.897 4.640 -0.007 0.000 0.226 214 D C 1.458 177.781 176.300 0.039 0.000 1.066 214 D CA 0.768 54.785 54.000 0.028 0.000 0.861 214 D CB 0.030 40.849 40.800 0.031 0.000 0.912 214 D HN 0.599 nan 8.370 nan 0.000 0.521 215 G N 0.313 109.143 108.800 0.050 0.000 2.159 215 G HA2 -0.213 3.743 3.960 -0.007 0.000 0.256 215 G HA3 -0.213 3.743 3.960 -0.007 0.000 0.256 215 G C 0.540 175.534 174.900 0.157 0.000 0.977 215 G CA 0.212 45.372 45.100 0.100 0.000 0.652 215 G HN 0.615 nan 8.290 nan 0.000 0.531 216 A N -0.347 122.528 122.820 0.091 0.000 2.286 216 A HA 0.809 5.124 4.320 -0.007 0.000 0.286 216 A C 0.222 177.774 177.584 -0.053 0.000 1.097 216 A CA -0.341 51.766 52.037 0.117 0.000 0.821 216 A CB 0.621 19.662 19.000 0.067 0.000 1.076 216 A HN 0.759 nan 8.150 nan 0.000 0.490 217 I N 2.155 122.640 120.570 -0.142 0.000 2.359 217 I HA 0.262 4.428 4.170 -0.007 0.000 0.284 217 I C -0.772 175.290 176.117 -0.092 0.000 1.018 217 I CA -0.502 60.518 61.300 -0.466 0.000 1.173 217 I CB 1.408 38.814 38.000 -0.989 0.000 1.326 217 I HN 0.259 nan 8.210 nan 0.000 0.462 218 V N 5.841 125.762 119.914 0.012 0.000 2.481 218 V HA 0.217 4.333 4.120 -0.007 0.000 0.286 218 V C 0.423 176.623 176.094 0.176 0.000 1.042 218 V CA -0.748 61.637 62.300 0.141 0.000 0.928 218 V CB 1.695 33.610 31.823 0.152 0.000 0.986 218 V HN 0.718 nan 8.190 nan 0.000 0.462 219 N N 5.303 124.001 118.700 -0.003 0.000 2.437 219 N HA 0.215 4.951 4.740 -0.007 0.000 0.243 219 N C -2.018 173.340 175.510 -0.253 0.000 1.041 219 N CA -1.518 51.296 53.050 -0.392 0.000 0.940 219 N CB 2.159 40.283 38.487 -0.606 0.000 1.133 219 N HN 0.296 nan 8.380 nan 0.000 0.506 220 P HA -0.127 nan 4.420 nan 0.000 0.217 220 P C 1.171 178.120 177.300 -0.584 0.000 1.150 220 P CA 1.191 64.058 63.100 -0.388 0.000 0.832 220 P CB 0.340 31.825 31.700 -0.358 0.000 0.787 221 K N 0.543 120.685 120.400 -0.431 0.000 2.002 221 K HA -0.133 4.183 4.320 -0.007 0.000 0.209 221 K C 2.111 178.520 176.600 -0.317 0.000 1.048 221 K CA 2.425 58.480 56.287 -0.388 0.000 0.930 221 K CB -1.165 31.110 32.500 -0.375 0.000 0.714 221 K HN 0.134 nan 8.250 nan 0.000 0.438 222 S N -0.439 115.150 115.700 -0.186 0.000 2.428 222 S HA -0.034 4.432 4.470 -0.007 0.000 0.230 222 S C 0.784 175.321 174.600 -0.104 0.000 1.014 222 S CA 0.805 58.957 58.200 -0.080 0.000 0.957 222 S CB -0.262 62.978 63.200 0.066 0.000 0.784 222 S HN 0.458 nan 8.310 nan 0.000 0.499 223 R N -0.935 119.480 120.500 -0.141 0.000 3.653 223 R HA -0.094 4.242 4.340 -0.007 0.000 0.485 223 R C -0.496 175.777 176.300 -0.045 0.000 0.840 223 R CA 1.130 57.166 56.100 -0.107 0.000 1.409 223 R CB -2.217 28.025 30.300 -0.097 0.000 2.089 223 R HN 0.414 nan 8.270 nan 0.000 0.482 224 L N 1.364 122.574 121.223 -0.022 0.000 2.416 224 L HA 0.640 4.976 4.340 -0.007 0.000 0.262 224 L C 0.941 177.871 176.870 0.100 0.000 1.093 224 L CA -0.913 53.942 54.840 0.026 0.000 0.801 224 L CB 1.121 43.196 42.059 0.027 0.000 1.191 224 L HN -0.033 nan 8.230 nan 0.000 0.459 225 V N -1.243 118.757 119.914 0.145 0.000 3.046 225 V HA 0.490 4.606 4.120 -0.007 0.000 0.316 225 V C -0.002 176.216 176.094 0.207 0.000 1.104 225 V CA -1.091 61.316 62.300 0.179 0.000 1.006 225 V CB 2.019 33.929 31.823 0.146 0.000 1.058 225 V HN 0.678 nan 8.190 nan 0.000 0.440 226 M N 3.281 122.959 119.600 0.130 0.000 2.238 226 M HA 0.297 4.772 4.480 -0.007 0.000 0.350 226 M C -0.499 176.021 176.300 0.367 0.000 1.321 226 M CA 0.732 56.074 55.300 0.069 0.000 1.097 226 M CB 0.042 32.360 32.600 -0.470 0.000 1.713 226 M HN 0.947 nan 8.290 nan 0.000 0.455 227 D N 3.190 123.762 120.400 0.287 0.000 2.970 227 D HA 0.257 4.893 4.640 -0.007 0.000 0.230 227 D C -1.502 174.873 176.300 0.124 0.000 1.276 227 D CA -0.447 53.669 54.000 0.193 0.000 0.910 227 D CB 2.166 43.042 40.800 0.127 0.000 1.590 227 D HN 0.266 nan 8.370 nan 0.000 0.551 228 V N 4.818 124.745 119.914 0.022 0.000 2.415 228 V HA 0.157 4.273 4.120 -0.007 0.000 0.267 228 V C 1.206 177.220 176.094 -0.133 0.000 1.042 228 V CA -0.256 62.031 62.300 -0.022 0.000 1.000 228 V CB 0.402 32.163 31.823 -0.103 0.000 1.015 228 V HN 0.450 nan 8.190 nan 0.000 0.478 229 R N 5.069 125.528 120.500 -0.069 0.000 2.504 229 R HA 0.210 4.545 4.340 -0.007 0.000 0.291 229 R C 1.117 177.321 176.300 -0.160 0.000 0.974 229 R CA 0.809 56.837 56.100 -0.121 0.000 1.077 229 R CB -0.044 30.222 30.300 -0.058 0.000 0.926 229 R HN 1.181 nan 8.270 nan 0.000 0.407 230 A N 3.102 125.785 122.820 -0.229 0.000 2.816 230 A HA -0.247 4.069 4.320 -0.007 0.000 0.270 230 A C 0.681 178.147 177.584 -0.197 0.000 1.413 230 A CA 1.204 53.122 52.037 -0.198 0.000 0.866 230 A CB -1.935 16.990 19.000 -0.126 0.000 1.032 230 A HN 1.132 nan 8.150 nan 0.000 0.642 231 S N -1.412 114.104 115.700 -0.306 0.000 3.549 231 S HA -0.222 4.244 4.470 -0.007 0.000 0.366 231 S C -0.079 174.457 174.600 -0.106 0.000 1.012 231 S CA 1.168 59.097 58.200 -0.452 0.000 1.141 231 S CB -1.240 61.718 63.200 -0.404 0.000 0.910 231 S HN 1.559 nan 8.310 nan 0.000 0.471 232 N N 0.688 119.356 118.700 -0.052 0.000 2.623 232 N HA 0.361 5.097 4.740 -0.007 0.000 0.256 232 N C 0.779 176.321 175.510 0.052 0.000 1.045 232 N CA -0.011 53.057 53.050 0.029 0.000 0.863 232 N CB 1.396 39.873 38.487 -0.018 0.000 1.182 232 N HN 0.158 nan 8.380 nan 0.000 0.523 233 V N 1.588 121.574 119.914 0.120 0.000 2.490 233 V HA -0.130 3.986 4.120 -0.007 0.000 0.250 233 V C 1.972 178.084 176.094 0.030 0.000 1.061 233 V CA 2.144 64.509 62.300 0.109 0.000 1.064 233 V CB -1.012 30.889 31.823 0.129 0.000 0.670 233 V HN 0.616 nan 8.190 nan 0.000 0.461 234 S N 0.535 116.235 115.700 -0.000 0.000 2.447 234 S HA -0.019 4.447 4.470 -0.007 0.000 0.233 234 S C 1.887 176.434 174.600 -0.090 0.000 1.006 234 S CA 1.512 59.682 58.200 -0.050 0.000 0.957 234 S CB -0.848 62.329 63.200 -0.039 0.000 0.773 234 S HN 0.625 nan 8.310 nan 0.000 0.507 235 L N 0.358 121.543 121.223 -0.065 0.000 2.191 235 L HA 0.106 4.442 4.340 -0.007 0.000 0.212 235 L C 1.239 178.030 176.870 -0.132 0.000 1.103 235 L CA 0.713 55.504 54.840 -0.082 0.000 0.769 235 L CB -0.603 41.428 42.059 -0.047 0.000 0.908 235 L HN 0.314 nan 8.230 nan 0.000 0.438 236 R N 0.841 121.261 120.500 -0.134 0.000 3.333 236 R HA -0.165 4.171 4.340 -0.007 0.000 0.256 236 R C -0.590 175.720 176.300 0.017 0.000 1.010 236 R CA 0.494 56.474 56.100 -0.200 0.000 0.680 236 R CB -1.677 28.116 30.300 -0.845 0.000 1.102 236 R HN 0.475 nan 8.270 nan 0.000 0.440 237 E N 0.713 120.967 120.200 0.090 0.000 2.260 237 E HA 0.326 4.672 4.350 -0.007 0.000 0.266 237 E C -0.360 176.317 176.600 0.128 0.000 0.887 237 E CA -0.860 55.611 56.400 0.119 0.000 0.777 237 E CB 1.602 31.331 29.700 0.049 0.000 1.205 237 E HN 0.013 nan 8.360 nan 0.000 0.414 238 I N 4.908 125.570 120.570 0.153 0.000 2.377 238 I HA 0.466 4.631 4.170 -0.007 0.000 0.293 238 I C 0.403 176.573 176.117 0.089 0.000 0.987 238 I CA -0.687 60.688 61.300 0.125 0.000 1.185 238 I CB 0.809 38.876 38.000 0.111 0.000 1.341 238 I HN 0.541 nan 8.210 nan 0.000 0.455 239 I N 4.445 125.071 120.570 0.092 0.000 3.170 239 I HA 0.668 4.834 4.170 -0.007 0.000 0.312 239 I C -0.255 175.951 176.117 0.149 0.000 1.085 239 I CA -1.156 60.209 61.300 0.109 0.000 0.999 239 I CB 2.275 40.341 38.000 0.110 0.000 1.233 239 I HN 0.453 nan 8.210 nan 0.000 0.467 240 I N 0.092 120.768 120.570 0.176 0.000 2.499 240 I HA 0.696 4.862 4.170 -0.007 0.000 0.296 240 I C -1.246 175.037 176.117 0.277 0.000 0.992 240 I CA -0.310 61.117 61.300 0.213 0.000 1.297 240 I CB 1.559 39.670 38.000 0.185 0.000 1.410 240 I HN 0.643 nan 8.210 nan 0.000 0.507 241 F N 5.041 125.030 119.950 0.066 0.000 2.678 241 F HA 0.583 5.105 4.527 -0.007 0.000 0.308 241 F C -2.741 173.083 175.800 0.040 0.000 1.118 241 F CA -2.048 55.977 58.000 0.043 0.000 0.959 241 F CB 2.135 41.153 39.000 0.031 0.000 1.305 241 F HN 0.319 nan 8.300 nan 0.000 0.443 242 P HA 0.205 nan 4.420 nan 0.000 0.267 242 P C -1.154 176.167 177.300 0.034 0.000 1.200 242 P CA -0.082 62.896 63.100 -0.203 0.000 0.772 242 P CB 0.431 31.928 31.700 -0.339 0.000 0.855 243 A N 2.359 125.205 122.820 0.044 0.000 2.524 243 A HA 0.286 4.602 4.320 -0.007 0.000 0.250 243 A C 1.232 178.867 177.584 0.084 0.000 1.078 243 A CA 0.684 52.771 52.037 0.083 0.000 0.761 243 A CB -0.707 18.328 19.000 0.059 0.000 1.012 243 A HN 0.661 nan 8.150 nan 0.000 0.500 244 T N -0.833 113.785 114.554 0.106 0.000 2.975 244 T HA 0.436 4.782 4.350 -0.007 0.000 0.257 244 T C 1.367 176.097 174.700 0.050 0.000 1.003 244 T CA 0.978 63.129 62.100 0.086 0.000 0.932 244 T CB 0.140 69.075 68.868 0.112 0.000 1.087 244 T HN 2.316 nan 8.240 nan 0.000 0.512 245 G N 2.041 110.867 108.800 0.044 0.000 2.184 245 G HA2 -0.268 3.687 3.960 -0.007 0.000 0.264 245 G HA3 -0.268 3.687 3.960 -0.007 0.000 0.264 245 G C -0.002 174.901 174.900 0.005 0.000 0.975 245 G CA 0.027 45.141 45.100 0.024 0.000 0.642 245 G HN 0.618 nan 8.290 nan 0.000 0.536 246 N N 0.830 119.527 118.700 -0.005 0.000 2.467 246 N HA 0.378 5.114 4.740 -0.007 0.000 0.262 246 N C -1.100 174.372 175.510 -0.064 0.000 1.234 246 N CA -1.418 51.612 53.050 -0.034 0.000 0.952 246 N CB 0.766 39.219 38.487 -0.057 0.000 1.158 246 N HN -0.032 nan 8.380 nan 0.000 0.463 247 P HA -0.142 nan 4.420 nan 0.000 0.217 247 P C 0.778 178.022 177.300 -0.095 0.000 1.148 247 P CA 1.219 64.317 63.100 -0.004 0.000 0.828 247 P CB 0.094 31.880 31.700 0.143 0.000 0.783 248 N N -0.557 117.947 118.700 -0.327 0.000 2.571 248 N HA -0.144 4.592 4.740 -0.007 0.000 0.189 248 N C 0.966 176.249 175.510 -0.377 0.000 1.154 248 N CA 0.933 53.627 53.050 -0.593 0.000 0.907 248 N CB -0.629 37.371 38.487 -0.812 0.000 0.977 248 N HN 0.309 nan 8.380 nan 0.000 0.449 249 Q N -0.686 118.955 119.800 -0.264 0.000 2.139 249 Q HA 0.209 4.545 4.340 -0.007 0.000 0.219 249 Q C -0.480 175.389 176.000 -0.217 0.000 0.805 249 Q CA -0.267 55.467 55.803 -0.116 0.000 1.024 249 Q CB 0.868 29.634 28.738 0.047 0.000 1.163 249 Q HN 0.296 nan 8.270 nan 0.000 0.485 250 Q N 0.038 119.563 119.800 -0.458 0.000 2.257 250 Q HA 0.284 4.620 4.340 -0.007 0.000 0.255 250 Q C -1.113 174.558 176.000 -0.548 0.000 0.920 250 Q CA 0.287 55.905 55.803 -0.309 0.000 0.927 250 Q CB 1.160 29.804 28.738 -0.158 0.000 1.229 250 Q HN 0.114 nan 8.270 nan 0.000 0.433 251 W N 0.955 122.264 121.300 0.016 0.000 3.033 251 W HA 0.631 5.287 4.660 -0.007 0.000 0.336 251 W C -0.922 175.635 176.519 0.064 0.000 1.173 251 W CA -0.710 56.653 57.345 0.030 0.000 1.185 251 W CB 1.388 30.844 29.460 -0.006 0.000 1.425 251 W HN 0.144 nan 8.180 nan 0.000 0.536 252 V N 1.618 121.718 119.914 0.309 0.000 2.668 252 V HA 0.432 4.548 4.120 -0.007 0.000 0.304 252 V C -0.076 176.118 176.094 0.166 0.000 1.071 252 V CA -1.084 61.331 62.300 0.191 0.000 0.894 252 V CB 1.675 33.563 31.823 0.108 0.000 1.008 252 V HN 0.578 nan 8.190 nan 0.000 0.425 253 T N 2.034 116.639 114.554 0.085 0.000 2.907 253 T HA 0.549 4.895 4.350 -0.007 0.000 0.298 253 T C -0.479 174.235 174.700 0.024 0.000 1.017 253 T CA -0.651 61.460 62.100 0.019 0.000 1.118 253 T CB 1.239 70.018 68.868 -0.149 0.000 0.948 253 T HN 0.541 nan 8.240 nan 0.000 0.531 254 Q N 2.435 122.262 119.800 0.045 0.000 2.320 254 Q HA 0.364 4.700 4.340 -0.007 0.000 0.268 254 Q C -0.519 175.499 176.000 0.030 0.000 1.023 254 Q CA -0.625 55.199 55.803 0.035 0.000 0.744 254 Q CB 2.141 30.909 28.738 0.050 0.000 1.246 254 Q HN 0.675 nan 8.270 nan 0.000 0.462 255 V N 3.619 123.539 119.914 0.010 0.000 2.763 255 V HA 0.055 4.171 4.120 -0.007 0.000 0.306 255 V C 0.707 176.808 176.094 0.013 0.000 1.059 255 V CA 0.280 62.584 62.300 0.007 0.000 1.138 255 V CB 0.250 32.070 31.823 -0.006 0.000 0.940 255 V HN 0.577 nan 8.190 nan 0.000 0.489 256 L N 6.026 127.256 121.223 0.012 0.000 2.344 256 L HA 0.523 4.859 4.340 -0.007 0.000 0.272 256 L C -1.506 175.365 176.870 0.000 0.000 1.035 256 L CA -1.519 53.325 54.840 0.008 0.000 0.807 256 L CB 1.298 43.360 42.059 0.005 0.000 1.237 256 L HN 0.584 nan 8.230 nan 0.000 0.442 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 257 P CB 0.000 31.698 31.700 -0.004 0.000 0.726