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 5cpa_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAQHP ELVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTENY GQNPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPNGFAFTH SENRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKNHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVAAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTVNN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.632 177.584 0.080 0.000 1.274 1 A CA 0.000 52.091 52.037 0.090 0.000 0.836 1 A CB 0.000 19.019 19.000 0.032 0.000 0.831 2 R N 0.384 120.918 120.500 0.056 0.000 2.223 2 R HA 0.210 4.591 4.340 0.068 0.000 0.198 2 R C 0.741 177.057 176.300 0.026 0.000 0.984 2 R CA 1.158 57.278 56.100 0.033 0.000 1.018 2 R CB 0.371 30.683 30.300 0.020 0.000 0.945 2 R HN 0.647 nan 8.270 nan 0.000 0.479 3 S N -1.854 113.877 115.700 0.052 0.000 2.685 3 S HA 0.088 4.598 4.470 0.068 0.000 0.282 3 S C 0.838 175.495 174.600 0.095 0.000 1.159 3 S CA -0.345 57.878 58.200 0.037 0.000 0.833 3 S CB 1.602 64.818 63.200 0.026 0.000 1.151 3 S HN 0.113 nan 8.310 nan 0.000 0.485 4 T N -0.531 114.059 114.554 0.060 0.000 3.051 4 T HA 0.011 4.401 4.350 0.068 0.000 0.269 4 T C 0.931 175.811 174.700 0.299 0.000 1.127 4 T CA 1.470 63.670 62.100 0.168 0.000 1.107 4 T CB -1.026 67.875 68.868 0.054 0.000 0.898 4 T HN 0.670 nan 8.240 nan 0.000 0.517 5 N N 0.009 118.825 118.700 0.193 0.000 2.424 5 N HA 0.095 4.876 4.740 0.068 0.000 0.178 5 N C 1.589 177.218 175.510 0.199 0.000 1.060 5 N CA 0.636 53.807 53.050 0.202 0.000 0.901 5 N CB 0.141 38.698 38.487 0.116 0.000 0.979 5 N HN 0.258 nan 8.380 nan 0.000 0.451 6 T N -0.203 114.453 114.554 0.170 0.000 3.037 6 T HA 0.113 4.504 4.350 0.068 0.000 0.252 6 T C 0.089 174.851 174.700 0.104 0.000 1.073 6 T CA -0.299 61.874 62.100 0.121 0.000 1.091 6 T CB -0.100 68.818 68.868 0.083 0.000 0.935 6 T HN 0.110 nan 8.240 nan 0.000 0.488 7 F N 3.864 123.779 119.950 -0.058 0.000 2.623 7 F HA 0.136 4.701 4.527 0.062 0.000 0.383 7 F C 0.531 176.129 175.800 -0.337 0.000 1.077 7 F CA -0.679 57.179 58.000 -0.237 0.000 1.268 7 F CB 0.321 39.133 39.000 -0.314 0.000 1.053 7 F HN -0.058 nan 8.300 nan 0.000 0.571 8 N N 5.841 124.138 118.700 -0.672 0.000 2.439 8 N HA 0.010 4.791 4.740 0.068 0.000 0.243 8 N C -0.101 175.255 175.510 -0.257 0.000 1.088 8 N CA -0.016 52.855 53.050 -0.298 0.000 0.940 8 N CB -0.036 38.322 38.487 -0.216 0.000 1.180 8 N HN 0.601 nan 8.380 nan 0.000 0.505 9 Y N 1.555 121.950 120.300 0.159 0.000 2.578 9 Y HA 0.147 4.739 4.550 0.070 0.000 0.297 9 Y C 1.759 177.704 175.900 0.076 0.000 1.176 9 Y CA 0.388 58.636 58.100 0.247 0.000 1.315 9 Y CB 0.241 38.914 38.460 0.356 0.000 1.031 9 Y HN 0.672 nan 8.280 nan 0.000 0.524 10 A N -0.805 122.073 122.820 0.096 0.000 2.415 10 A HA 0.290 4.650 4.320 0.068 0.000 0.248 10 A C 0.705 178.184 177.584 -0.176 0.000 1.299 10 A CA 0.371 52.388 52.037 -0.033 0.000 0.899 10 A CB -0.121 18.877 19.000 -0.004 0.000 0.997 10 A HN 0.157 nan 8.150 nan 0.000 0.506 11 T N -1.703 112.703 114.554 -0.247 0.000 2.883 11 T HA 0.558 4.949 4.350 0.068 0.000 0.301 11 T C -1.415 172.978 174.700 -0.513 0.000 1.158 11 T CA -0.440 61.428 62.100 -0.387 0.000 1.007 11 T CB 0.632 69.288 68.868 -0.353 0.000 1.186 11 T HN 0.133 nan 8.240 nan 0.000 0.499 12 Y N 2.474 122.649 120.300 -0.209 0.000 2.301 12 Y HA 0.479 5.068 4.550 0.065 0.000 0.328 12 Y C 1.241 176.882 175.900 -0.430 0.000 1.242 12 Y CA -0.195 57.810 58.100 -0.158 0.000 1.323 12 Y CB 0.638 39.153 38.460 0.091 0.000 1.266 12 Y HN 0.514 nan 8.280 nan 0.000 0.527 13 H N -0.591 118.554 119.070 0.125 0.000 2.834 13 H HA 0.339 4.935 4.556 0.067 0.000 0.369 13 H C -0.219 175.055 175.328 -0.089 0.000 1.174 13 H CA -0.632 55.425 56.048 0.014 0.000 1.165 13 H CB 2.016 31.818 29.762 0.066 0.000 1.820 13 H HN 0.688 nan 8.280 nan 0.000 0.558 14 T N -1.138 113.325 114.554 -0.152 0.000 2.824 14 T HA 0.084 4.475 4.350 0.068 0.000 0.277 14 T C 1.562 176.198 174.700 -0.107 0.000 0.975 14 T CA -0.832 60.927 62.100 -0.570 0.000 0.966 14 T CB 0.774 69.335 68.868 -0.511 0.000 1.054 14 T HN 0.340 nan 8.240 nan 0.000 0.533 15 L N 0.632 121.758 121.223 -0.162 0.000 2.013 15 L HA -0.154 4.227 4.340 0.068 0.000 0.212 15 L C 1.832 178.587 176.870 -0.190 0.000 1.073 15 L CA 2.477 57.276 54.840 -0.069 0.000 0.753 15 L CB -1.605 40.384 42.059 -0.116 0.000 0.890 15 L HN 0.788 nan 8.230 nan 0.000 0.432 16 D N -0.478 119.855 120.400 -0.111 0.000 2.117 16 D HA -0.206 4.475 4.640 0.068 0.000 0.197 16 D C 2.015 178.376 176.300 0.101 0.000 0.987 16 D CA 1.386 55.388 54.000 0.004 0.000 0.829 16 D CB 0.011 40.807 40.800 -0.006 0.000 0.961 16 D HN 0.499 nan 8.370 nan 0.000 0.460 17 E N 0.335 120.589 120.200 0.090 0.000 2.077 17 E HA -0.118 4.273 4.350 0.068 0.000 0.193 17 E C 2.169 178.914 176.600 0.242 0.000 0.989 17 E CA 0.608 57.105 56.400 0.160 0.000 0.800 17 E CB -0.060 29.723 29.700 0.139 0.000 0.746 17 E HN 0.357 nan 8.360 nan 0.000 0.452 18 I N 0.345 121.048 120.570 0.222 0.000 2.315 18 I HA -0.245 3.965 4.170 0.068 0.000 0.248 18 I C 2.033 178.406 176.117 0.425 0.000 1.117 18 I CA 0.877 62.331 61.300 0.257 0.000 1.404 18 I CB -0.199 37.913 38.000 0.186 0.000 1.071 18 I HN 0.112 nan 8.210 nan 0.000 0.419 19 Y N 1.221 121.620 120.300 0.165 0.000 2.181 19 Y HA -0.240 4.330 4.550 0.033 0.000 0.288 19 Y C 2.429 178.375 175.900 0.076 0.000 1.146 19 Y CA 0.800 58.993 58.100 0.154 0.000 1.164 19 Y CB -0.947 37.637 38.460 0.206 0.000 0.982 19 Y HN 0.221 nan 8.280 nan 0.000 0.515 20 D N -0.627 119.922 120.400 0.249 0.000 2.117 20 D HA -0.209 4.472 4.640 0.068 0.000 0.197 20 D C 2.157 178.487 176.300 0.050 0.000 0.987 20 D CA 1.113 55.186 54.000 0.122 0.000 0.829 20 D CB -0.838 40.036 40.800 0.124 0.000 0.961 20 D HN 0.342 nan 8.370 nan 0.000 0.460 21 F N 1.198 121.117 119.950 -0.052 0.000 2.161 21 F HA -0.224 4.340 4.527 0.062 0.000 0.300 21 F C 2.270 177.953 175.800 -0.195 0.000 1.089 21 F CA 1.335 59.193 58.000 -0.238 0.000 1.282 21 F CB -0.205 38.433 39.000 -0.604 0.000 1.010 21 F HN -0.146 nan 8.300 nan 0.000 0.485 22 M N 0.268 119.778 119.600 -0.149 0.000 2.086 22 M HA -0.228 4.293 4.480 0.068 0.000 0.261 22 M C 1.823 177.913 176.300 -0.351 0.000 1.067 22 M CA 1.952 57.094 55.300 -0.263 0.000 1.116 22 M CB -0.726 31.764 32.600 -0.183 0.000 1.348 22 M HN 0.087 nan 8.290 nan 0.000 0.407 23 D N 0.816 121.055 120.400 -0.269 0.000 2.123 23 D HA -0.120 4.560 4.640 0.068 0.000 0.196 23 D C 2.135 178.286 176.300 -0.248 0.000 0.992 23 D CA 1.281 55.141 54.000 -0.232 0.000 0.833 23 D CB -0.479 40.227 40.800 -0.156 0.000 0.954 23 D HN 0.364 nan 8.370 nan 0.000 0.455 24 L N 0.080 121.130 121.223 -0.289 0.000 2.012 24 L HA -0.176 4.205 4.340 0.068 0.000 0.210 24 L C 2.517 179.198 176.870 -0.316 0.000 1.073 24 L CA 0.577 55.254 54.840 -0.272 0.000 0.748 24 L CB -0.384 41.520 42.059 -0.259 0.000 0.891 24 L HN 0.057 nan 8.230 nan 0.000 0.431 25 L N -0.668 120.266 121.223 -0.482 0.000 2.056 25 L HA -0.146 4.235 4.340 0.068 0.000 0.207 25 L C 2.360 179.113 176.870 -0.195 0.000 1.078 25 L CA 1.447 56.077 54.840 -0.350 0.000 0.749 25 L CB -0.251 41.485 42.059 -0.538 0.000 0.901 25 L HN -0.090 nan 8.230 nan 0.000 0.433 26 V N -0.177 119.588 119.914 -0.249 0.000 2.343 26 V HA -0.285 3.875 4.120 0.068 0.000 0.247 26 V C 2.736 178.734 176.094 -0.160 0.000 1.051 26 V CA 1.606 63.785 62.300 -0.200 0.000 1.036 26 V CB -1.211 30.475 31.823 -0.229 0.000 0.654 26 V HN 0.587 nan 8.190 nan 0.000 0.451 27 A N -0.740 121.979 122.820 -0.168 0.000 1.933 27 A HA -0.272 4.089 4.320 0.068 0.000 0.218 27 A C 2.146 179.626 177.584 -0.172 0.000 1.175 27 A CA 1.823 53.772 52.037 -0.147 0.000 0.628 27 A CB -0.430 18.490 19.000 -0.134 0.000 0.814 27 A HN 0.638 nan 8.150 nan 0.000 0.444 28 Q N -1.327 118.336 119.800 -0.227 0.000 2.230 28 Q HA -0.046 4.335 4.340 0.068 0.000 0.202 28 Q C -0.055 175.545 176.000 -0.666 0.000 0.963 28 Q CA 0.972 56.531 55.803 -0.407 0.000 0.866 28 Q CB 0.120 28.600 28.738 -0.430 0.000 0.931 28 Q HN 0.781 nan 8.270 nan 0.000 0.452 29 H N -1.268 117.745 119.070 -0.095 0.000 2.712 29 H HA 0.148 4.744 4.556 0.066 0.000 0.226 29 H C -2.020 173.250 175.328 -0.096 0.000 1.422 29 H CA -1.351 54.652 56.048 -0.074 0.000 1.270 29 H CB 0.980 30.711 29.762 -0.052 0.000 1.891 29 H HN 0.132 nan 8.280 nan 0.000 0.518 30 P HA -0.090 nan 4.420 nan 0.000 0.221 30 P C 1.168 178.435 177.300 -0.055 0.000 1.150 30 P CA 0.929 63.992 63.100 -0.063 0.000 0.800 30 P CB 0.689 32.348 31.700 -0.068 0.000 0.787 31 E N -1.226 118.957 120.200 -0.029 0.000 2.427 31 E HA -0.024 4.366 4.350 0.068 0.000 0.196 31 E C 1.494 178.059 176.600 -0.058 0.000 1.028 31 E CA 0.359 56.739 56.400 -0.034 0.000 0.864 31 E CB -0.409 29.285 29.700 -0.010 0.000 0.813 31 E HN 0.119 nan 8.360 nan 0.000 0.514 32 L N -1.320 119.868 121.223 -0.058 0.000 2.694 32 L HA 0.320 4.701 4.340 0.068 0.000 0.228 32 L C -0.162 176.606 176.870 -0.170 0.000 1.048 32 L CA 0.261 55.042 54.840 -0.098 0.000 0.887 32 L CB 1.063 43.095 42.059 -0.044 0.000 1.265 32 L HN -0.081 nan 8.230 nan 0.000 0.492 33 V N 0.026 119.819 119.914 -0.201 0.000 2.540 33 V HA 0.750 4.911 4.120 0.068 0.000 0.302 33 V C -0.930 174.978 176.094 -0.310 0.000 1.035 33 V CA -0.151 61.898 62.300 -0.417 0.000 0.873 33 V CB 1.960 33.439 31.823 -0.573 0.000 0.992 33 V HN 0.218 nan 8.190 nan 0.000 0.428 34 S N 5.858 121.355 115.700 -0.338 0.000 2.500 34 S HA 0.525 5.036 4.470 0.068 0.000 0.301 34 S C -0.844 173.616 174.600 -0.234 0.000 1.092 34 S CA -0.691 57.377 58.200 -0.220 0.000 1.030 34 S CB 1.573 64.693 63.200 -0.132 0.000 1.031 34 S HN 0.877 nan 8.310 nan 0.000 0.483 35 K N 3.744 124.020 120.400 -0.207 0.000 2.234 35 K HA 0.512 4.873 4.320 0.068 0.000 0.277 35 K C -1.226 175.314 176.600 -0.100 0.000 1.038 35 K CA -0.471 55.684 56.287 -0.220 0.000 0.888 35 K CB 0.348 32.619 32.500 -0.381 0.000 1.091 35 K HN 0.570 nan 8.250 nan 0.000 0.467 36 L N 3.912 125.137 121.223 0.003 0.000 2.329 36 L HA 0.368 4.749 4.340 0.068 0.000 0.279 36 L C -0.279 176.703 176.870 0.186 0.000 1.014 36 L CA -0.910 53.985 54.840 0.093 0.000 0.814 36 L CB 1.795 43.923 42.059 0.116 0.000 1.257 36 L HN 0.672 nan 8.230 nan 0.000 0.424 37 Q N 3.314 123.230 119.800 0.194 0.000 2.398 37 Q HA 0.310 4.691 4.340 0.068 0.000 0.251 37 Q C 0.453 176.501 176.000 0.080 0.000 0.999 37 Q CA -0.358 55.547 55.803 0.170 0.000 0.874 37 Q CB 1.215 30.061 28.738 0.181 0.000 1.215 37 Q HN 0.802 nan 8.270 nan 0.000 0.470 38 I N 0.306 120.896 120.570 0.033 0.000 3.883 38 I HA 0.547 4.758 4.170 0.068 0.000 0.326 38 I C 0.553 176.704 176.117 0.057 0.000 1.283 38 I CA -0.059 61.267 61.300 0.043 0.000 1.161 38 I CB 0.619 38.586 38.000 -0.054 0.000 1.012 38 I HN 0.515 nan 8.210 nan 0.000 0.421 39 G N 0.731 109.542 108.800 0.019 0.000 2.320 39 G HA2 0.518 4.518 3.960 0.068 0.000 0.296 39 G HA3 0.518 4.518 3.960 0.068 0.000 0.296 39 G C -1.701 173.182 174.900 -0.028 0.000 1.306 39 G CA -1.095 44.011 45.100 0.010 0.000 0.836 39 G HN 0.106 nan 8.290 nan 0.000 0.517 40 R N -0.128 120.364 120.500 -0.013 0.000 2.686 40 R HA 0.666 5.047 4.340 0.068 0.000 0.286 40 R C 0.671 176.975 176.300 0.006 0.000 0.969 40 R CA -0.344 55.743 56.100 -0.021 0.000 0.898 40 R CB 2.061 32.346 30.300 -0.024 0.000 1.183 40 R HN 0.883 nan 8.270 nan 0.000 0.456 41 S N 1.182 116.898 115.700 0.026 0.000 2.617 41 S HA -0.050 4.461 4.470 0.068 0.000 0.259 41 S C 1.087 175.728 174.600 0.068 0.000 1.301 41 S CA -0.362 57.883 58.200 0.075 0.000 0.984 41 S CB 0.299 63.566 63.200 0.111 0.000 0.954 41 S HN 0.716 nan 8.310 nan 0.000 0.572 42 Y N 1.092 121.408 120.300 0.027 0.000 2.151 42 Y HA -0.131 4.462 4.550 0.071 0.000 0.284 42 Y C 1.963 177.874 175.900 0.018 0.000 1.166 42 Y CA 2.244 60.355 58.100 0.018 0.000 1.163 42 Y CB -0.259 38.214 38.460 0.021 0.000 0.974 42 Y HN 0.804 nan 8.280 nan 0.000 0.511 43 E N -0.929 119.285 120.200 0.024 0.000 2.419 43 E HA 0.214 4.605 4.350 0.068 0.000 0.190 43 E C 1.057 177.637 176.600 -0.033 0.000 1.040 43 E CA 0.408 56.792 56.400 -0.028 0.000 0.900 43 E CB 0.077 29.827 29.700 0.082 0.000 1.054 43 E HN 0.602 nan 8.360 nan 0.000 0.462 44 G N 2.333 111.108 108.800 -0.041 0.000 2.132 44 G HA2 -0.303 3.698 3.960 0.068 0.000 0.234 44 G HA3 -0.303 3.698 3.960 0.068 0.000 0.234 44 G C 0.122 175.023 174.900 0.001 0.000 0.989 44 G CA -0.343 44.737 45.100 -0.033 0.000 0.676 44 G HN 0.169 nan 8.290 nan 0.000 0.522 45 R N 1.068 121.585 120.500 0.029 0.000 2.491 45 R HA 0.353 4.734 4.340 0.068 0.000 0.283 45 R C -2.102 174.197 176.300 -0.001 0.000 1.072 45 R CA -1.477 54.655 56.100 0.054 0.000 1.048 45 R CB 0.451 30.810 30.300 0.098 0.000 0.983 45 R HN 0.116 nan 8.270 nan 0.000 0.450 46 P HA -0.095 nan 4.420 nan 0.000 0.263 46 P C -0.428 176.627 177.300 -0.409 0.000 1.175 46 P CA 0.819 63.694 63.100 -0.375 0.000 0.761 46 P CB 0.396 31.609 31.700 -0.811 0.000 0.794 47 I N 3.818 124.180 120.570 -0.347 0.000 2.330 47 I HA 0.244 4.454 4.170 0.068 0.000 0.289 47 I C -0.178 175.808 176.117 -0.218 0.000 1.001 47 I CA -0.721 60.463 61.300 -0.193 0.000 1.193 47 I CB 0.515 38.503 38.000 -0.020 0.000 1.345 47 I HN 0.234 nan 8.210 nan 0.000 0.461 48 Y N 5.269 125.549 120.300 -0.034 0.000 2.377 48 Y HA 0.542 5.122 4.550 0.051 0.000 0.339 48 Y C 0.041 175.921 175.900 -0.033 0.000 1.011 48 Y CA -1.071 56.967 58.100 -0.102 0.000 1.093 48 Y CB 1.952 40.247 38.460 -0.275 0.000 1.201 48 Y HN 0.147 nan 8.280 nan 0.000 0.455 49 V N 5.147 125.158 119.914 0.162 0.000 2.540 49 V HA 0.398 4.558 4.120 0.068 0.000 0.302 49 V C -0.349 175.777 176.094 0.052 0.000 1.035 49 V CA -1.042 61.318 62.300 0.099 0.000 0.873 49 V CB 1.790 33.666 31.823 0.088 0.000 0.992 49 V HN 0.556 nan 8.190 nan 0.000 0.428 50 L N 4.520 125.765 121.223 0.035 0.000 2.276 50 L HA 0.522 4.902 4.340 0.068 0.000 0.286 50 L C 0.185 176.964 176.870 -0.152 0.000 1.061 50 L CA -0.285 54.482 54.840 -0.123 0.000 0.807 50 L CB 1.114 43.108 42.059 -0.109 0.000 1.177 50 L HN 0.576 nan 8.230 nan 0.000 0.429 51 K N 3.646 123.837 120.400 -0.349 0.000 2.240 51 K HA 0.441 4.802 4.320 0.068 0.000 0.271 51 K C -1.379 174.879 176.600 -0.571 0.000 1.018 51 K CA -0.508 55.484 56.287 -0.491 0.000 0.874 51 K CB 0.711 32.961 32.500 -0.417 0.000 1.098 51 K HN 0.218 nan 8.250 nan 0.000 0.458 52 F N 2.200 121.977 119.950 -0.289 0.000 2.404 52 F HA 0.373 4.941 4.527 0.069 0.000 0.354 52 F C 0.489 176.131 175.800 -0.263 0.000 1.122 52 F CA -0.430 57.448 58.000 -0.203 0.000 1.080 52 F CB 1.891 40.818 39.000 -0.122 0.000 1.131 52 F HN 0.356 nan 8.300 nan 0.000 0.471 53 S N 0.529 116.152 115.700 -0.127 0.000 2.556 53 S HA 0.479 4.990 4.470 0.068 0.000 0.271 53 S C 0.289 174.785 174.600 -0.173 0.000 1.135 53 S CA -0.218 57.897 58.200 -0.141 0.000 0.858 53 S CB 1.424 64.556 63.200 -0.113 0.000 1.114 53 S HN 0.716 nan 8.310 nan 0.000 0.468 54 T N 0.122 114.568 114.554 -0.180 0.000 3.069 54 T HA 0.622 5.013 4.350 0.068 0.000 0.252 54 T C 1.038 175.684 174.700 -0.089 0.000 1.053 54 T CA 0.640 62.631 62.100 -0.181 0.000 0.964 54 T CB -0.114 68.618 68.868 -0.226 0.000 1.005 54 T HN 1.589 nan 8.240 nan 0.000 0.532 55 G N -0.397 108.363 108.800 -0.067 0.000 2.260 55 G HA2 0.480 4.480 3.960 0.068 0.000 0.250 55 G HA3 0.480 4.480 3.960 0.068 0.000 0.250 55 G C -0.032 174.855 174.900 -0.021 0.000 1.340 55 G CA -0.174 44.905 45.100 -0.036 0.000 1.056 55 G HN 1.657 nan 8.290 nan 0.000 0.471 56 G N -1.689 107.103 108.800 -0.012 0.000 2.746 56 G HA2 0.319 4.320 3.960 0.068 0.000 0.685 56 G HA3 0.319 4.320 3.960 0.068 0.000 0.685 56 G C 0.823 175.722 174.900 -0.002 0.000 1.350 56 G CA 0.519 45.615 45.100 -0.007 0.000 0.837 56 G HN 1.881 nan 8.290 nan 0.000 0.564 57 S N -0.151 115.546 115.700 -0.005 0.000 2.288 57 S HA 0.083 4.594 4.470 0.068 0.000 0.174 57 S C 1.235 175.820 174.600 -0.024 0.000 1.328 57 S CA 1.380 59.572 58.200 -0.014 0.000 2.112 57 S CB -0.167 63.023 63.200 -0.016 0.000 0.609 57 S HN 1.412 nan 8.310 nan 0.000 0.358 58 N N 0.602 119.276 118.700 -0.042 0.000 2.790 58 N HA 0.247 5.028 4.740 0.068 0.000 0.256 58 N C -0.908 174.585 175.510 -0.028 0.000 1.409 58 N CA -0.267 52.725 53.050 -0.095 0.000 0.799 58 N CB 0.432 38.793 38.487 -0.210 0.000 1.170 58 N HN 0.097 nan 8.380 nan 0.000 0.507 59 R N 1.818 122.337 120.500 0.033 0.000 2.679 59 R HA 0.179 4.560 4.340 0.068 0.000 0.268 59 R C -2.091 174.268 176.300 0.098 0.000 1.044 59 R CA -1.270 54.861 56.100 0.052 0.000 1.105 59 R CB 0.185 30.512 30.300 0.045 0.000 0.989 59 R HN 0.448 nan 8.270 nan 0.000 0.447 60 P HA -0.086 nan 4.420 nan 0.000 0.263 60 P C -1.262 176.086 177.300 0.079 0.000 1.168 60 P CA 0.458 63.602 63.100 0.075 0.000 0.759 60 P CB 0.648 32.389 31.700 0.070 0.000 0.782 61 A N 3.661 126.482 122.820 0.002 0.000 2.479 61 A HA 0.735 5.096 4.320 0.068 0.000 0.296 61 A C -0.932 176.830 177.584 0.296 0.000 1.121 61 A CA -0.680 51.399 52.037 0.070 0.000 0.743 61 A CB 1.176 20.057 19.000 -0.198 0.000 1.323 61 A HN 0.361 nan 8.150 nan 0.000 0.415 62 I N 1.299 122.149 120.570 0.468 0.000 2.354 62 I HA 0.241 4.452 4.170 0.068 0.000 0.292 62 I C -0.359 176.238 176.117 0.800 0.000 0.989 62 I CA -0.528 61.097 61.300 0.542 0.000 1.188 62 I CB 1.037 39.218 38.000 0.302 0.000 1.342 62 I HN 0.793 nan 8.210 nan 0.000 0.457 63 W N 8.318 129.948 121.300 0.549 0.000 2.417 63 W HA 0.607 5.306 4.660 0.064 0.000 0.317 63 W C -1.554 175.004 176.519 0.064 0.000 1.121 63 W CA -0.619 56.843 57.345 0.195 0.000 1.208 63 W CB 1.533 30.791 29.460 -0.337 0.000 1.253 63 W HN 0.340 nan 8.180 nan 0.000 0.533 64 I N 5.430 125.528 120.570 -0.786 0.000 2.500 64 I HA 0.102 4.312 4.170 0.068 0.000 0.286 64 I C -0.943 174.732 176.117 -0.736 0.000 1.063 64 I CA -0.616 60.401 61.300 -0.471 0.000 1.062 64 I CB 1.918 39.912 38.000 -0.011 0.000 1.223 64 I HN 0.336 nan 8.210 nan 0.000 0.435 65 D N 6.695 126.884 120.400 -0.351 0.000 2.252 65 D HA 0.770 5.450 4.640 0.068 0.000 0.245 65 D C -1.002 175.318 176.300 0.033 0.000 1.009 65 D CA -0.464 53.503 54.000 -0.055 0.000 0.870 65 D CB 1.974 42.965 40.800 0.319 0.000 1.251 65 D HN 0.236 nan 8.370 nan 0.000 0.460 66 L N 0.722 121.954 121.223 0.016 0.000 2.333 66 L HA 0.729 5.110 4.340 0.068 0.000 0.263 66 L C 1.242 178.098 176.870 -0.022 0.000 1.014 66 L CA -0.679 54.155 54.840 -0.010 0.000 0.820 66 L CB 2.051 44.088 42.059 -0.036 0.000 1.352 66 L HN 0.818 nan 8.230 nan 0.000 0.421 67 G N 0.601 109.377 108.800 -0.040 0.000 2.168 67 G HA2 -0.301 3.699 3.960 0.068 0.000 0.257 67 G HA3 -0.301 3.699 3.960 0.068 0.000 0.257 67 G C 0.901 175.819 174.900 0.030 0.000 0.997 67 G CA 0.745 45.843 45.100 -0.003 0.000 0.708 67 G HN 0.698 nan 8.290 nan 0.000 0.520 68 I N -0.298 120.242 120.570 -0.049 0.000 2.335 68 I HA -0.061 4.149 4.170 0.068 0.000 0.251 68 I C 1.198 177.318 176.117 0.005 0.000 1.129 68 I CA 1.095 62.387 61.300 -0.014 0.000 1.402 68 I CB 0.051 38.033 38.000 -0.030 0.000 1.069 68 I HN 0.460 nan 8.210 nan 0.000 0.424 69 H N -0.515 118.591 119.070 0.061 0.000 2.594 69 H HA 0.136 4.732 4.556 0.067 0.000 0.304 69 H C 1.432 176.839 175.328 0.132 0.000 1.068 69 H CA -0.118 55.983 56.048 0.088 0.000 1.308 69 H CB 1.139 30.957 29.762 0.094 0.000 1.409 69 H HN 0.137 nan 8.280 nan 0.000 0.460 70 S N 3.558 119.441 115.700 0.306 0.000 2.402 70 S HA -0.220 4.290 4.470 0.068 0.000 0.229 70 S C 1.898 176.802 174.600 0.506 0.000 1.021 70 S CA 0.854 59.316 58.200 0.436 0.000 0.974 70 S CB -0.099 63.416 63.200 0.525 0.000 0.800 70 S HN 0.724 nan 8.310 nan 0.000 0.484 71 R N 1.778 122.422 120.500 0.239 0.000 2.280 71 R HA 0.135 4.516 4.340 0.068 0.000 0.207 71 R C 0.240 176.604 176.300 0.107 0.000 1.043 71 R CA 0.767 56.888 56.100 0.036 0.000 1.006 71 R CB -0.593 29.522 30.300 -0.308 0.000 0.885 71 R HN 0.407 nan 8.270 nan 0.000 0.467 72 E N 1.041 121.415 120.200 0.291 0.000 2.148 72 E HA -0.037 4.353 4.350 0.068 0.000 0.308 72 E C -0.314 176.564 176.600 0.463 0.000 1.278 72 E CA -0.480 56.165 56.400 0.408 0.000 1.368 72 E CB -0.032 29.903 29.700 0.392 0.000 1.229 72 E HN 0.357 nan 8.360 nan 0.000 0.494 73 W N 0.523 121.905 121.300 0.138 0.000 2.364 73 W HA -0.147 4.557 4.660 0.073 0.000 0.281 73 W C 1.768 178.423 176.519 0.227 0.000 1.219 73 W CA 0.113 57.515 57.345 0.095 0.000 1.220 73 W CB -0.373 28.898 29.460 -0.314 0.000 1.127 73 W HN 0.431 nan 8.180 nan 0.000 0.556 74 I N 0.997 121.844 120.570 0.463 0.000 2.454 74 I HA -0.272 3.939 4.170 0.068 0.000 0.254 74 I C 2.583 178.846 176.117 0.244 0.000 1.156 74 I CA 2.324 63.876 61.300 0.419 0.000 1.433 74 I CB -0.849 37.346 38.000 0.325 0.000 1.082 74 I HN 0.020 nan 8.210 nan 0.000 0.432 75 T N -2.093 112.589 114.554 0.214 0.000 2.812 75 T HA -0.181 4.209 4.350 0.068 0.000 0.264 75 T C 1.795 176.492 174.700 -0.004 0.000 1.042 75 T CA 1.343 63.492 62.100 0.082 0.000 1.140 75 T CB -0.466 68.459 68.868 0.095 0.000 0.870 75 T HN 0.358 nan 8.240 nan 0.000 0.445 76 Q N 1.573 121.381 119.800 0.013 0.000 2.119 76 Q HA 0.330 4.710 4.340 0.068 0.000 0.201 76 Q C 2.680 178.655 176.000 -0.041 0.000 0.972 76 Q CA 1.509 57.246 55.803 -0.110 0.000 0.847 76 Q CB -0.823 27.690 28.738 -0.375 0.000 0.903 76 Q HN 0.728 nan 8.270 nan 0.000 0.433 77 A N 0.218 123.092 122.820 0.089 0.000 1.858 77 A HA -0.215 4.145 4.320 0.068 0.000 0.216 77 A C 2.271 179.862 177.584 0.010 0.000 1.190 77 A CA 2.019 54.127 52.037 0.120 0.000 0.617 77 A CB -1.158 17.974 19.000 0.221 0.000 0.827 77 A HN 0.385 nan 8.150 nan 0.000 0.443 78 T N -0.095 114.401 114.554 -0.096 0.000 2.684 78 T HA -0.095 4.295 4.350 0.068 0.000 0.267 78 T C 1.968 176.359 174.700 -0.514 0.000 1.036 78 T CA 1.637 63.525 62.100 -0.353 0.000 1.148 78 T CB -0.800 67.775 68.868 -0.487 0.000 0.863 78 T HN 0.617 nan 8.240 nan 0.000 0.436 79 G N 1.004 109.578 108.800 -0.377 0.000 2.446 79 G HA2 -0.200 3.801 3.960 0.068 0.000 0.217 79 G HA3 -0.200 3.801 3.960 0.068 0.000 0.217 79 G C 1.718 176.522 174.900 -0.159 0.000 1.168 79 G CA 0.977 45.928 45.100 -0.249 0.000 0.771 79 G HN 0.441 nan 8.290 nan 0.000 0.551 80 V N -0.606 119.203 119.914 -0.175 0.000 2.343 80 V HA -0.160 4.001 4.120 0.068 0.000 0.247 80 V C 2.257 178.233 176.094 -0.196 0.000 1.051 80 V CA 1.880 63.958 62.300 -0.370 0.000 1.036 80 V CB -0.583 30.904 31.823 -0.560 0.000 0.654 80 V HN 0.613 nan 8.190 nan 0.000 0.451 81 W N -0.008 121.164 121.300 -0.214 0.000 2.335 81 W HA -0.223 4.477 4.660 0.066 0.000 0.311 81 W C 2.294 178.603 176.519 -0.350 0.000 1.213 81 W CA 1.759 58.939 57.345 -0.275 0.000 1.274 81 W CB -0.363 28.972 29.460 -0.208 0.000 1.148 81 W HN 0.213 nan 8.180 nan 0.000 0.498 82 F N 0.556 120.333 119.950 -0.289 0.000 2.065 82 F HA -0.239 4.329 4.527 0.068 0.000 0.298 82 F C 2.543 177.432 175.800 -1.518 0.000 1.112 82 F CA 1.601 59.057 58.000 -0.907 0.000 1.212 82 F CB -1.787 36.831 39.000 -0.637 0.000 0.975 82 F HN -0.001 nan 8.300 nan 0.000 0.476 83 A N -0.436 121.986 122.820 -0.665 0.000 1.940 83 A HA -0.270 4.091 4.320 0.068 0.000 0.219 83 A C 2.223 179.643 177.584 -0.273 0.000 1.176 83 A CA 2.179 54.019 52.037 -0.329 0.000 0.631 83 A CB -0.680 18.502 19.000 0.304 0.000 0.814 83 A HN 0.268 nan 8.150 nan 0.000 0.446 84 K N 0.312 120.521 120.400 -0.319 0.000 2.062 84 K HA -0.116 4.244 4.320 0.068 0.000 0.205 84 K C 1.953 178.176 176.600 -0.629 0.000 1.051 84 K CA 1.950 58.024 56.287 -0.354 0.000 0.941 84 K CB -0.222 32.055 32.500 -0.371 0.000 0.719 84 K HN 0.311 nan 8.250 nan 0.000 0.440 85 K N -0.360 119.416 120.400 -1.040 0.000 2.097 85 K HA -0.050 4.310 4.320 0.068 0.000 0.205 85 K C 1.701 177.777 176.600 -0.874 0.000 1.050 85 K CA 1.295 56.871 56.287 -1.185 0.000 0.938 85 K CB -0.368 31.068 32.500 -1.773 0.000 0.718 85 K HN 0.067 nan 8.250 nan 0.000 0.442 86 F N 1.167 120.579 119.950 -0.897 0.000 2.126 86 F HA -0.158 4.409 4.527 0.067 0.000 0.299 86 F C 2.541 178.204 175.800 -0.227 0.000 1.096 86 F CA 1.714 59.290 58.000 -0.706 0.000 1.255 86 F CB -1.738 36.724 39.000 -0.897 0.000 0.997 86 F HN 0.308 nan 8.300 nan 0.000 0.479 87 T N -2.255 112.240 114.554 -0.099 0.000 2.867 87 T HA -0.124 4.267 4.350 0.068 0.000 0.268 87 T C 1.643 176.238 174.700 -0.175 0.000 1.057 87 T CA 1.388 63.352 62.100 -0.227 0.000 1.136 87 T CB -0.408 68.073 68.868 -0.645 0.000 0.874 87 T HN 0.363 nan 8.240 nan 0.000 0.466 88 E N 0.934 121.003 120.200 -0.219 0.000 2.112 88 E HA -0.003 4.388 4.350 0.068 0.000 0.190 88 E C 1.877 178.438 176.600 -0.065 0.000 0.979 88 E CA 0.820 57.124 56.400 -0.160 0.000 0.814 88 E CB -0.066 29.481 29.700 -0.256 0.000 0.762 88 E HN 0.405 nan 8.360 nan 0.000 0.460 89 N N -0.383 118.286 118.700 -0.052 0.000 2.392 89 N HA -0.042 4.739 4.740 0.068 0.000 0.177 89 N C -0.465 175.217 175.510 0.286 0.000 1.066 89 N CA 0.085 53.173 53.050 0.064 0.000 0.895 89 N CB 0.153 38.605 38.487 -0.058 0.000 0.988 89 N HN 0.087 nan 8.380 nan 0.000 0.457 90 Y N 0.711 121.150 120.300 0.232 0.000 2.496 90 Y HA 0.328 4.920 4.550 0.069 0.000 0.334 90 Y C 1.499 177.450 175.900 0.083 0.000 1.080 90 Y CA 0.463 58.678 58.100 0.191 0.000 1.355 90 Y CB 0.096 38.647 38.460 0.151 0.000 1.193 90 Y HN 0.280 nan 8.280 nan 0.000 0.523 91 G N 4.434 112.801 108.800 -0.720 0.000 2.184 91 G HA2 -0.299 3.701 3.960 0.068 0.000 0.264 91 G HA3 -0.299 3.701 3.960 0.068 0.000 0.264 91 G C 0.862 175.654 174.900 -0.179 0.000 0.975 91 G CA 0.728 45.551 45.100 -0.462 0.000 0.642 91 G HN 0.559 nan 8.290 nan 0.000 0.536 92 Q N -0.553 119.195 119.800 -0.087 0.000 2.387 92 Q HA 0.138 4.518 4.340 0.068 0.000 0.212 92 Q C 0.987 176.986 176.000 -0.001 0.000 0.925 92 Q CA 0.944 56.730 55.803 -0.029 0.000 0.901 92 Q CB -0.020 28.715 28.738 -0.005 0.000 1.020 92 Q HN 0.595 nan 8.270 nan 0.000 0.545 93 N N 2.143 120.871 118.700 0.046 0.000 2.437 93 N HA 0.155 4.936 4.740 0.068 0.000 0.259 93 N C -2.171 173.376 175.510 0.061 0.000 0.983 93 N CA -1.781 51.322 53.050 0.088 0.000 0.937 93 N CB 1.683 40.280 38.487 0.183 0.000 1.122 93 N HN -0.269 nan 8.380 nan 0.000 0.499 94 P HA -0.112 nan 4.420 nan 0.000 0.218 94 P C 1.049 178.344 177.300 -0.008 0.000 1.149 94 P CA 0.869 63.960 63.100 -0.015 0.000 0.817 94 P CB 0.313 32.003 31.700 -0.016 0.000 0.785 95 S N -1.716 114.002 115.700 0.031 0.000 2.345 95 S HA -0.113 4.398 4.470 0.068 0.000 0.219 95 S C 1.750 176.392 174.600 0.070 0.000 1.031 95 S CA 0.683 58.904 58.200 0.035 0.000 0.984 95 S CB -1.021 62.202 63.200 0.037 0.000 0.874 95 S HN 0.031 nan 8.310 nan 0.000 0.451 96 F N 1.694 121.669 119.950 0.043 0.000 2.171 96 F HA -0.068 4.500 4.527 0.067 0.000 0.300 96 F C 2.702 178.562 175.800 0.100 0.000 1.090 96 F CA 1.880 59.937 58.000 0.096 0.000 1.293 96 F CB -0.595 38.534 39.000 0.215 0.000 1.013 96 F HN 0.335 nan 8.300 nan 0.000 0.486 97 T N -0.587 113.908 114.554 -0.099 0.000 2.867 97 T HA -0.110 4.280 4.350 0.068 0.000 0.268 97 T C 1.984 176.619 174.700 -0.108 0.000 1.057 97 T CA 1.212 63.219 62.100 -0.156 0.000 1.136 97 T CB -0.495 68.130 68.868 -0.405 0.000 0.874 97 T HN 0.304 nan 8.240 nan 0.000 0.466 98 A N 0.468 123.227 122.820 -0.102 0.000 2.014 98 A HA 0.211 4.572 4.320 0.068 0.000 0.218 98 A C 2.235 179.755 177.584 -0.107 0.000 1.163 98 A CA 0.937 52.927 52.037 -0.078 0.000 0.652 98 A CB -0.593 18.372 19.000 -0.059 0.000 0.808 98 A HN 0.615 nan 8.150 nan 0.000 0.449 99 I N -0.451 120.011 120.570 -0.179 0.000 2.113 99 I HA -0.263 3.948 4.170 0.068 0.000 0.238 99 I C 2.382 178.347 176.117 -0.254 0.000 1.070 99 I CA 1.336 62.507 61.300 -0.214 0.000 1.332 99 I CB -0.250 37.617 38.000 -0.223 0.000 1.044 99 I HN 0.268 nan 8.210 nan 0.000 0.402 100 L N 0.097 121.075 121.223 -0.409 0.000 2.201 100 L HA -0.203 4.178 4.340 0.068 0.000 0.212 100 L C 1.781 178.556 176.870 -0.158 0.000 1.105 100 L CA 0.955 55.596 54.840 -0.331 0.000 0.775 100 L CB -0.525 41.239 42.059 -0.492 0.000 0.913 100 L HN 0.305 nan 8.230 nan 0.000 0.440 101 D N -0.899 119.476 120.400 -0.041 0.000 2.310 101 D HA -0.107 4.574 4.640 0.068 0.000 0.212 101 D C 1.924 178.205 176.300 -0.030 0.000 0.965 101 D CA 0.963 54.965 54.000 0.004 0.000 0.879 101 D CB 0.382 41.206 40.800 0.041 0.000 0.921 101 D HN 0.197 nan 8.370 nan 0.000 0.510 102 S N -1.331 114.339 115.700 -0.050 0.000 2.593 102 S HA 0.260 4.770 4.470 0.068 0.000 0.235 102 S C 0.740 175.325 174.600 -0.026 0.000 1.059 102 S CA -0.196 57.985 58.200 -0.033 0.000 0.953 102 S CB 1.447 64.629 63.200 -0.029 0.000 0.897 102 S HN 0.059 nan 8.310 nan 0.000 0.507 103 M N 1.505 121.080 119.600 -0.042 0.000 2.619 103 M HA 0.456 4.977 4.480 0.068 0.000 0.297 103 M C -1.764 174.520 176.300 -0.026 0.000 1.229 103 M CA -0.754 54.541 55.300 -0.008 0.000 0.860 103 M CB 1.945 34.545 32.600 -0.000 0.000 1.741 103 M HN -0.103 nan 8.290 nan 0.000 0.462 104 D N 1.658 122.077 120.400 0.033 0.000 2.229 104 D HA 0.664 5.345 4.640 0.068 0.000 0.249 104 D C -0.869 175.462 176.300 0.052 0.000 1.027 104 D CA -0.110 53.891 54.000 0.001 0.000 0.923 104 D CB 1.746 42.560 40.800 0.023 0.000 1.174 104 D HN 0.378 nan 8.370 nan 0.000 0.443 105 I N 0.994 121.537 120.570 -0.045 0.000 2.466 105 I HA 0.287 4.498 4.170 0.068 0.000 0.289 105 I C -0.863 175.258 176.117 0.006 0.000 1.026 105 I CA -0.740 60.600 61.300 0.068 0.000 1.078 105 I CB 1.251 39.161 38.000 -0.151 0.000 1.249 105 I HN 0.059 nan 8.210 nan 0.000 0.429 106 F N 6.782 126.933 119.950 0.335 0.000 2.411 106 F HA 0.529 5.095 4.527 0.065 0.000 0.352 106 F C -0.327 175.434 175.800 -0.065 0.000 1.123 106 F CA -0.683 57.475 58.000 0.263 0.000 1.044 106 F CB 1.607 40.938 39.000 0.553 0.000 1.135 106 F HN 0.223 nan 8.300 nan 0.000 0.461 107 L N 4.058 125.356 121.223 0.125 0.000 2.343 107 L HA 0.471 4.852 4.340 0.068 0.000 0.278 107 L C -0.704 176.124 176.870 -0.069 0.000 0.996 107 L CA -0.303 54.562 54.840 0.041 0.000 0.831 107 L CB 1.551 43.849 42.059 0.398 0.000 1.232 107 L HN 0.620 nan 8.230 nan 0.000 0.413 108 E N 4.521 124.568 120.200 -0.254 0.000 2.073 108 E HA 0.269 4.659 4.350 0.068 0.000 0.269 108 E C 0.388 176.992 176.600 0.007 0.000 0.917 108 E CA -0.199 56.162 56.400 -0.064 0.000 0.757 108 E CB 0.907 30.598 29.700 -0.015 0.000 1.111 108 E HN 0.836 nan 8.360 nan 0.000 0.410 109 I N 3.289 123.891 120.570 0.053 0.000 2.406 109 I HA -0.072 4.139 4.170 0.068 0.000 0.249 109 I C 0.297 176.399 176.117 -0.024 0.000 1.122 109 I CA 0.529 61.840 61.300 0.018 0.000 1.431 109 I CB 0.481 38.502 38.000 0.034 0.000 1.087 109 I HN 0.292 nan 8.210 nan 0.000 0.424 110 V N 0.952 120.891 119.914 0.042 0.000 2.289 110 V HA 0.137 4.298 4.120 0.068 0.000 0.272 110 V C 0.845 176.998 176.094 0.098 0.000 1.026 110 V CA -0.229 62.062 62.300 -0.015 0.000 0.807 110 V CB 0.636 32.439 31.823 -0.034 0.000 1.044 110 V HN 0.169 nan 8.190 nan 0.000 0.443 111 T N 1.463 116.075 114.554 0.098 0.000 2.867 111 T HA -0.114 4.277 4.350 0.068 0.000 0.268 111 T C 0.962 175.761 174.700 0.164 0.000 1.057 111 T CA 1.533 63.730 62.100 0.162 0.000 1.136 111 T CB -0.120 68.864 68.868 0.193 0.000 0.874 111 T HN 0.673 nan 8.240 nan 0.000 0.466 112 N N 0.910 119.706 118.700 0.160 0.000 2.804 112 N HA 0.177 4.957 4.740 0.068 0.000 0.251 112 N C -2.544 173.113 175.510 0.245 0.000 1.250 112 N CA -1.831 51.339 53.050 0.199 0.000 0.820 112 N CB 1.570 40.189 38.487 0.219 0.000 1.156 112 N HN -0.048 nan 8.380 nan 0.000 0.512 113 P HA 0.002 nan 4.420 nan 0.000 0.220 113 P C 0.435 177.898 177.300 0.271 0.000 1.152 113 P CA 1.062 64.308 63.100 0.244 0.000 0.812 113 P CB 0.299 32.119 31.700 0.200 0.000 0.792 114 N N -0.381 118.463 118.700 0.239 0.000 2.106 114 N HA -0.095 4.686 4.740 0.068 0.000 0.188 114 N C 2.090 177.767 175.510 0.278 0.000 1.029 114 N CA 1.086 54.268 53.050 0.220 0.000 0.848 114 N CB -0.736 37.868 38.487 0.196 0.000 1.007 114 N HN 0.102 nan 8.380 nan 0.000 0.423 115 G N 0.873 109.885 108.800 0.355 0.000 2.446 115 G HA2 -0.287 3.713 3.960 0.068 0.000 0.217 115 G HA3 -0.287 3.713 3.960 0.068 0.000 0.217 115 G C 1.277 176.513 174.900 0.559 0.000 1.168 115 G CA 0.389 45.803 45.100 0.522 0.000 0.771 115 G HN 0.274 nan 8.290 nan 0.000 0.551 116 F N 2.120 122.264 119.950 0.322 0.000 2.069 116 F HA -0.024 4.537 4.527 0.058 0.000 0.298 116 F C 2.930 178.933 175.800 0.339 0.000 1.113 116 F CA 1.641 59.828 58.000 0.311 0.000 1.214 116 F CB -0.071 39.042 39.000 0.189 0.000 0.978 116 F HN 0.239 nan 8.300 nan 0.000 0.474 117 A N -0.318 122.635 122.820 0.222 0.000 1.940 117 A HA -0.269 4.091 4.320 0.068 0.000 0.219 117 A C 2.060 179.721 177.584 0.127 0.000 1.176 117 A CA 1.706 53.798 52.037 0.093 0.000 0.631 117 A CB -1.545 17.519 19.000 0.107 0.000 0.814 117 A HN 0.594 nan 8.150 nan 0.000 0.446 118 F N 1.565 121.541 119.950 0.044 0.000 2.259 118 F HA -0.136 4.427 4.527 0.061 0.000 0.298 118 F C 2.692 178.507 175.800 0.026 0.000 1.088 118 F CA 2.108 60.088 58.000 -0.032 0.000 1.358 118 F CB -0.236 38.643 39.000 -0.202 0.000 1.040 118 F HN 0.347 nan 8.300 nan 0.000 0.505 119 T N -3.105 111.568 114.554 0.199 0.000 2.915 119 T HA -0.194 4.196 4.350 0.068 0.000 0.269 119 T C 1.863 176.551 174.700 -0.021 0.000 1.071 119 T CA 1.613 63.793 62.100 0.133 0.000 1.132 119 T CB -0.687 68.393 68.868 0.354 0.000 0.878 119 T HN 0.421 nan 8.240 nan 0.000 0.479 120 H N 0.026 119.091 119.070 -0.008 0.000 2.431 120 H HA 0.245 4.845 4.556 0.074 0.000 0.295 120 H C 2.645 177.910 175.328 -0.105 0.000 1.038 120 H CA 1.234 57.258 56.048 -0.040 0.000 1.360 120 H CB 0.078 29.724 29.762 -0.193 0.000 1.433 120 H HN 0.472 nan 8.280 nan 0.000 0.536 121 S N -0.344 115.308 115.700 -0.080 0.000 2.371 121 S HA -0.058 4.452 4.470 0.068 0.000 0.221 121 S C 1.582 176.014 174.600 -0.280 0.000 1.036 121 S CA 1.090 59.196 58.200 -0.157 0.000 0.965 121 S CB 0.447 63.557 63.200 -0.150 0.000 0.845 121 S HN 0.221 nan 8.310 nan 0.000 0.475 122 E N 0.318 120.196 120.200 -0.538 0.000 2.571 122 E HA 0.363 4.753 4.350 0.068 0.000 0.204 122 E C -0.340 175.953 176.600 -0.511 0.000 0.851 122 E CA 0.187 56.201 56.400 -0.643 0.000 1.358 122 E CB 0.276 29.302 29.700 -1.122 0.000 1.327 122 E HN 0.376 nan 8.360 nan 0.000 0.665 123 N N 0.505 118.871 118.700 -0.557 0.000 2.558 123 N HA 0.124 4.904 4.740 0.068 0.000 0.285 123 N C 0.245 175.738 175.510 -0.027 0.000 1.112 123 N CA -0.119 52.846 53.050 -0.141 0.000 0.857 123 N CB 1.315 39.879 38.487 0.129 0.000 1.376 123 N HN -0.194 nan 8.380 nan 0.000 0.526 124 R N 3.359 123.794 120.500 -0.108 0.000 2.127 124 R HA 0.139 4.520 4.340 0.068 0.000 0.238 124 R C 0.671 176.866 176.300 -0.175 0.000 1.134 124 R CA 1.560 57.523 56.100 -0.228 0.000 0.975 124 R CB -0.324 29.776 30.300 -0.333 0.000 0.865 124 R HN 0.706 nan 8.270 nan 0.000 0.447 125 L N 0.128 121.319 121.223 -0.054 0.000 2.728 125 L HA 0.166 4.546 4.340 0.068 0.000 0.235 125 L C 0.178 177.048 176.870 0.000 0.000 1.197 125 L CA -0.593 54.199 54.840 -0.081 0.000 0.992 125 L CB -0.248 41.774 42.059 -0.062 0.000 1.263 125 L HN 0.247 nan 8.230 nan 0.000 0.484 126 W N 2.437 123.741 121.300 0.006 0.000 2.216 126 W HA 0.057 4.759 4.660 0.070 0.000 0.326 126 W C 0.838 177.380 176.519 0.038 0.000 1.319 126 W CA -0.074 57.328 57.345 0.095 0.000 1.213 126 W CB 0.900 30.569 29.460 0.348 0.000 1.171 126 W HN 0.311 nan 8.180 nan 0.000 0.557 127 R N 2.536 122.673 120.500 -0.604 0.000 2.469 127 R HA 0.250 4.631 4.340 0.068 0.000 0.250 127 R C 0.238 176.377 176.300 -0.268 0.000 0.909 127 R CA -0.163 55.743 56.100 -0.323 0.000 1.050 127 R CB 0.237 30.298 30.300 -0.398 0.000 1.256 127 R HN 0.121 nan 8.270 nan 0.000 0.550 128 K N 1.346 121.331 120.400 -0.692 0.000 2.318 128 K HA 0.173 4.534 4.320 0.068 0.000 0.243 128 K C 0.241 176.967 176.600 0.211 0.000 1.047 128 K CA 0.216 56.374 56.287 -0.215 0.000 0.937 128 K CB 0.777 33.077 32.500 -0.332 0.000 1.225 128 K HN 0.181 nan 8.250 nan 0.000 0.506 129 T N -1.056 113.634 114.554 0.226 0.000 2.801 129 T HA 0.191 4.581 4.350 0.068 0.000 0.324 129 T C 0.792 175.682 174.700 0.317 0.000 1.088 129 T CA -0.341 61.913 62.100 0.258 0.000 0.975 129 T CB 0.437 69.378 68.868 0.122 0.000 1.316 129 T HN 0.362 nan 8.240 nan 0.000 0.533 130 R N 0.416 120.978 120.500 0.103 0.000 2.629 130 R HA 0.270 4.651 4.340 0.068 0.000 0.408 130 R C 0.356 176.441 176.300 -0.358 0.000 1.057 130 R CA -0.259 55.791 56.100 -0.083 0.000 1.119 130 R CB -0.209 30.029 30.300 -0.104 0.000 1.403 130 R HN 0.844 nan 8.270 nan 0.000 0.576 131 S N 0.123 115.484 115.700 -0.565 0.000 2.560 131 S HA 0.263 4.773 4.470 0.068 0.000 0.284 131 S C 0.973 175.185 174.600 -0.647 0.000 1.327 131 S CA -0.644 56.815 58.200 -1.236 0.000 1.055 131 S CB 1.214 64.007 63.200 -0.678 0.000 0.868 131 S HN 0.105 nan 8.310 nan 0.000 0.506 132 V N -0.280 119.251 119.914 -0.638 0.000 3.267 132 V HA 0.990 5.151 4.120 0.068 0.000 0.317 132 V C 0.053 176.098 176.094 -0.081 0.000 1.131 132 V CA -0.559 61.629 62.300 -0.186 0.000 1.031 132 V CB 0.631 32.433 31.823 -0.034 0.000 1.159 132 V HN 1.238 nan 8.190 nan 0.000 0.454 133 T N -0.655 113.888 114.554 -0.019 0.000 2.539 133 T HA 0.383 4.774 4.350 0.068 0.000 0.533 133 T C -0.352 174.359 174.700 0.017 0.000 1.383 133 T CA 0.635 62.749 62.100 0.023 0.000 2.091 133 T CB -1.328 67.576 68.868 0.061 0.000 1.951 133 T HN 2.784 nan 8.240 nan 0.000 0.461 134 S N 0.978 116.690 115.700 0.021 0.000 4.156 134 S HA 0.007 4.517 4.470 0.068 0.000 0.592 134 S C -0.282 174.324 174.600 0.010 0.000 1.680 134 S CA 0.760 58.975 58.200 0.026 0.000 3.534 134 S CB -1.066 62.155 63.200 0.035 0.000 0.466 134 S HN 1.528 nan 8.310 nan 0.000 0.534 135 S N 1.171 116.871 115.700 -0.000 0.000 2.484 135 S HA 0.708 5.218 4.470 0.068 0.000 0.242 135 S C -0.536 174.045 174.600 -0.031 0.000 1.158 135 S CA 0.421 58.616 58.200 -0.008 0.000 1.162 135 S CB 0.306 63.505 63.200 -0.001 0.000 0.850 135 S HN 0.862 nan 8.310 nan 0.000 0.477 136 S N 1.075 116.752 115.700 -0.037 0.000 2.536 136 S HA 0.455 4.965 4.470 0.068 0.000 0.271 136 S C 0.163 174.737 174.600 -0.044 0.000 1.134 136 S CA -0.688 57.476 58.200 -0.060 0.000 0.897 136 S CB 0.611 63.744 63.200 -0.112 0.000 1.094 136 S HN 0.177 nan 8.310 nan 0.000 0.473 137 L N 1.340 122.538 121.223 -0.041 0.000 2.558 137 L HA 0.333 4.713 4.340 0.068 0.000 0.225 137 L C 0.796 177.647 176.870 -0.031 0.000 1.128 137 L CA 0.304 55.126 54.840 -0.029 0.000 0.868 137 L CB -2.061 39.986 42.059 -0.020 0.000 1.006 137 L HN 0.460 nan 8.230 nan 0.000 0.454 138 c N 1.260 119.831 118.600 -0.048 0.000 2.463 138 c HA 0.542 5.153 4.570 0.068 0.000 0.380 138 c C 0.845 174.920 174.090 -0.024 0.000 1.264 138 c CA -0.817 55.493 56.329 -0.030 0.000 2.161 138 c CB 2.148 44.614 42.510 -0.074 0.000 2.515 138 c HN 0.220 nan 8.230 nan 0.000 0.565 139 V N 4.427 124.365 119.914 0.040 0.000 2.581 139 V HA 0.939 5.099 4.120 0.068 0.000 0.303 139 V C 0.105 176.323 176.094 0.206 0.000 1.041 139 V CA 1.077 63.394 62.300 0.028 0.000 0.907 139 V CB 1.007 32.758 31.823 -0.120 0.000 0.994 139 V HN 1.712 nan 8.190 nan 0.000 0.442 140 G N 3.663 112.535 108.800 0.119 0.000 2.690 140 G HA2 0.076 4.077 3.960 0.068 0.000 0.686 140 G HA3 0.076 4.077 3.960 0.068 0.000 0.686 140 G C -1.087 173.940 174.900 0.212 0.000 1.277 140 G CA -0.347 44.862 45.100 0.182 0.000 0.799 140 G HN 1.582 nan 8.290 nan 0.000 0.613 141 V N 1.195 121.193 119.914 0.140 0.000 2.628 141 V HA 0.531 4.692 4.120 0.068 0.000 0.306 141 V C 0.071 176.209 176.094 0.073 0.000 1.045 141 V CA -0.539 61.815 62.300 0.091 0.000 0.905 141 V CB 1.905 33.710 31.823 -0.031 0.000 0.997 141 V HN 0.926 nan 8.190 nan 0.000 0.436 142 D N 3.021 123.462 120.400 0.068 0.000 2.342 142 D HA 0.222 4.902 4.640 0.068 0.000 0.260 142 D C 0.911 177.330 176.300 0.199 0.000 1.278 142 D CA 0.361 54.445 54.000 0.141 0.000 0.910 142 D CB 1.675 42.554 40.800 0.131 0.000 1.079 142 D HN 0.657 nan 8.370 nan 0.000 0.496 143 A N 4.381 127.338 122.820 0.228 0.000 2.119 143 A HA -0.156 4.204 4.320 0.068 0.000 0.217 143 A C 1.780 179.603 177.584 0.399 0.000 1.153 143 A CA 0.505 52.666 52.037 0.207 0.000 0.692 143 A CB -0.151 18.949 19.000 0.168 0.000 0.799 143 A HN 0.522 nan 8.150 nan 0.000 0.458 144 N N -0.391 118.541 118.700 0.388 0.000 2.314 144 N HA 0.078 4.859 4.740 0.068 0.000 0.200 144 N C 0.911 176.659 175.510 0.396 0.000 1.135 144 N CA 0.233 53.539 53.050 0.426 0.000 0.835 144 N CB -0.134 38.526 38.487 0.289 0.000 0.989 144 N HN 0.435 nan 8.380 nan 0.000 0.478 145 R N -1.072 119.647 120.500 0.365 0.000 2.565 145 R HA 0.274 4.654 4.340 0.068 0.000 0.347 145 R C 0.796 177.293 176.300 0.328 0.000 1.010 145 R CA -0.083 56.186 56.100 0.282 0.000 1.126 145 R CB 0.192 30.598 30.300 0.177 0.000 1.331 145 R HN 0.155 nan 8.270 nan 0.000 0.552 146 N N -0.144 118.788 118.700 0.387 0.000 2.299 146 N HA 0.010 4.791 4.740 0.068 0.000 0.187 146 N C -0.550 175.024 175.510 0.107 0.000 1.099 146 N CA -0.031 53.172 53.050 0.255 0.000 0.867 146 N CB 0.448 38.913 38.487 -0.037 0.000 0.974 146 N HN 0.031 nan 8.380 nan 0.000 0.477 147 W N 1.169 122.529 121.300 0.099 0.000 2.215 147 W HA 0.207 4.908 4.660 0.067 0.000 0.342 147 W C 0.525 177.081 176.519 0.061 0.000 1.237 147 W CA -0.535 56.782 57.345 -0.047 0.000 1.283 147 W CB 0.254 29.684 29.460 -0.049 0.000 1.131 147 W HN -0.074 nan 8.180 nan 0.000 0.606 148 D N 1.700 122.210 120.400 0.184 0.000 2.619 148 D HA 0.386 5.067 4.640 0.068 0.000 0.224 148 D C -0.804 175.661 176.300 0.274 0.000 1.133 148 D CA 0.138 54.245 54.000 0.180 0.000 1.017 148 D CB -0.514 40.362 40.800 0.127 0.000 1.077 148 D HN 0.366 nan 8.370 nan 0.000 0.503 149 A N 1.348 124.261 122.820 0.154 0.000 2.872 149 A HA 0.570 4.931 4.320 0.068 0.000 0.305 149 A C 0.888 178.133 177.584 -0.565 0.000 1.171 149 A CA -0.283 51.669 52.037 -0.140 0.000 0.782 149 A CB 0.280 19.382 19.000 0.171 0.000 1.329 149 A HN 0.456 nan 8.150 nan 0.000 0.432 150 G N 0.684 109.000 108.800 -0.807 0.000 2.249 150 G HA2 -0.221 3.780 3.960 0.068 0.000 0.273 150 G HA3 -0.221 3.780 3.960 0.068 0.000 0.273 150 G C 0.097 174.872 174.900 -0.209 0.000 1.036 150 G CA 0.367 45.088 45.100 -0.632 0.000 0.824 150 G HN 1.711 nan 8.290 nan 0.000 0.504 151 F N 0.724 120.549 119.950 -0.209 0.000 2.623 151 F HA 0.360 4.928 4.527 0.067 0.000 0.383 151 F C 1.596 177.274 175.800 -0.203 0.000 1.077 151 F CA 1.546 59.447 58.000 -0.164 0.000 1.268 151 F CB 0.456 39.372 39.000 -0.140 0.000 1.053 151 F HN 1.169 nan 8.300 nan 0.000 0.571 152 G N 3.905 112.018 108.800 -1.144 0.000 2.184 152 G HA2 -0.322 3.678 3.960 0.068 0.000 0.264 152 G HA3 -0.322 3.678 3.960 0.068 0.000 0.264 152 G C 0.656 175.376 174.900 -0.301 0.000 0.975 152 G CA 0.342 44.885 45.100 -0.928 0.000 0.642 152 G HN 0.722 nan 8.290 nan 0.000 0.536 153 K N 0.644 120.929 120.400 -0.192 0.000 2.234 153 K HA 0.527 4.887 4.320 0.068 0.000 0.251 153 K C 1.185 177.769 176.600 -0.027 0.000 1.011 153 K CA -0.008 56.241 56.287 -0.063 0.000 0.889 153 K CB 0.289 32.780 32.500 -0.015 0.000 1.011 153 K HN 0.617 nan 8.250 nan 0.000 0.505 154 A N 0.108 122.930 122.820 0.004 0.000 2.483 154 A HA 0.378 4.738 4.320 0.068 0.000 0.238 154 A C 1.005 178.607 177.584 0.029 0.000 1.070 154 A CA 0.785 52.836 52.037 0.023 0.000 0.770 154 A CB -0.463 18.547 19.000 0.017 0.000 1.008 154 A HN 0.877 nan 8.150 nan 0.000 0.497 155 G N -0.774 108.064 108.800 0.064 0.000 2.143 155 G HA2 0.424 4.425 3.960 0.068 0.000 0.175 155 G HA3 0.424 4.425 3.960 0.068 0.000 0.175 155 G C 0.077 175.027 174.900 0.083 0.000 1.004 155 G CA 0.375 45.527 45.100 0.086 0.000 0.671 155 G HN 2.554 nan 8.290 nan 0.000 0.512 156 A N -1.307 121.558 122.820 0.075 0.000 2.597 156 A HA 0.928 5.289 4.320 0.068 0.000 0.292 156 A C -0.394 177.233 177.584 0.071 0.000 1.057 156 A CA 0.577 52.662 52.037 0.080 0.000 0.674 156 A CB 1.004 20.064 19.000 0.102 0.000 1.278 156 A HN 1.786 nan 8.150 nan 0.000 0.416 157 S N -0.202 115.486 115.700 -0.020 0.000 2.501 157 S HA 0.587 5.097 4.470 0.068 0.000 0.301 157 S C 0.913 175.316 174.600 -0.328 0.000 1.096 157 S CA 0.314 58.469 58.200 -0.075 0.000 1.063 157 S CB 1.240 64.420 63.200 -0.033 0.000 1.042 157 S HN 1.865 nan 8.310 nan 0.000 0.494 158 S N 2.478 118.071 115.700 -0.179 0.000 2.577 158 S HA 0.238 4.748 4.470 0.068 0.000 0.219 158 S C 0.459 175.046 174.600 -0.021 0.000 0.962 158 S CA -0.389 57.706 58.200 -0.175 0.000 0.921 158 S CB 0.004 63.258 63.200 0.090 0.000 0.789 158 S HN 0.447 nan 8.310 nan 0.000 0.497 159 S N 3.310 118.964 115.700 -0.077 0.000 2.465 159 S HA 0.411 4.921 4.470 0.068 0.000 0.279 159 S C -1.658 172.609 174.600 -0.555 0.000 1.201 159 S CA -1.659 56.413 58.200 -0.212 0.000 1.053 159 S CB 1.090 64.215 63.200 -0.126 0.000 0.953 159 S HN 0.135 nan 8.310 nan 0.000 0.488 160 P HA -0.056 nan 4.420 nan 0.000 0.216 160 P C 1.062 178.004 177.300 -0.596 0.000 1.150 160 P CA 1.069 63.342 63.100 -1.378 0.000 0.843 160 P CB -0.010 31.198 31.700 -0.820 0.000 0.787 161 c N -1.387 117.019 118.600 -0.324 0.000 2.472 161 c HA 0.090 4.701 4.570 0.068 0.000 0.278 161 c C 1.673 175.696 174.090 -0.111 0.000 1.447 161 c CA 0.079 56.315 56.329 -0.155 0.000 1.773 161 c CB -1.668 40.775 42.510 -0.111 0.000 1.793 161 c HN 0.233 nan 8.230 nan 0.000 0.544 162 S N 0.878 116.506 115.700 -0.121 0.000 2.560 162 S HA 0.000 4.511 4.470 0.068 0.000 0.284 162 S C 1.265 175.827 174.600 -0.063 0.000 1.327 162 S CA -0.042 58.116 58.200 -0.069 0.000 1.055 162 S CB 0.430 63.604 63.200 -0.043 0.000 0.868 162 S HN 0.428 nan 8.310 nan 0.000 0.506 163 E N 2.065 122.206 120.200 -0.098 0.000 2.268 163 E HA -0.075 4.315 4.350 0.068 0.000 0.195 163 E C 1.525 178.058 176.600 -0.112 0.000 0.995 163 E CA 1.270 57.575 56.400 -0.159 0.000 0.836 163 E CB -0.204 29.393 29.700 -0.171 0.000 0.763 163 E HN 0.829 nan 8.360 nan 0.000 0.491 164 T N -2.091 112.435 114.554 -0.046 0.000 3.248 164 T HA 0.055 4.445 4.350 0.068 0.000 0.271 164 T C 0.212 174.933 174.700 0.034 0.000 1.005 164 T CA -0.700 61.399 62.100 -0.002 0.000 0.902 164 T CB -0.622 68.247 68.868 0.001 0.000 1.102 164 T HN -0.105 nan 8.240 nan 0.000 0.548 165 Y N 4.444 124.675 120.300 -0.115 0.000 2.721 165 Y HA 0.127 4.717 4.550 0.066 0.000 0.329 165 Y C 1.365 177.223 175.900 -0.070 0.000 1.211 165 Y CA -0.677 57.324 58.100 -0.166 0.000 1.512 165 Y CB 0.471 38.850 38.460 -0.134 0.000 1.249 165 Y HN 0.528 nan 8.280 nan 0.000 0.549 166 H N 3.436 122.257 119.070 -0.414 0.000 2.548 166 H HA 0.397 4.993 4.556 0.067 0.000 0.268 166 H C 1.041 176.106 175.328 -0.439 0.000 0.975 166 H CA -0.286 55.540 56.048 -0.370 0.000 1.195 166 H CB -0.436 29.052 29.762 -0.457 0.000 1.397 166 H HN 0.870 nan 8.280 nan 0.000 0.572 167 G N 0.676 108.881 108.800 -0.991 0.000 2.712 167 G HA2 -0.279 3.722 3.960 0.068 0.000 0.683 167 G HA3 -0.279 3.722 3.960 0.068 0.000 0.683 167 G C 0.628 175.470 174.900 -0.096 0.000 1.320 167 G CA -0.203 44.486 45.100 -0.684 0.000 0.847 167 G HN 0.528 nan 8.290 nan 0.000 0.553 168 K N -0.796 119.556 120.400 -0.080 0.000 2.057 168 K HA 0.163 4.524 4.320 0.068 0.000 0.206 168 K C 1.058 177.743 176.600 0.143 0.000 1.050 168 K CA 2.012 58.344 56.287 0.074 0.000 0.935 168 K CB -0.064 32.427 32.500 -0.014 0.000 0.715 168 K HN 1.278 nan 8.250 nan 0.000 0.439 169 Y N -2.434 117.833 120.300 -0.056 0.000 2.689 169 Y HA 0.619 5.210 4.550 0.068 0.000 0.333 169 Y C -1.185 174.088 175.900 -1.046 0.000 1.208 169 Y CA -2.141 55.682 58.100 -0.462 0.000 1.055 169 Y CB 0.670 38.963 38.460 -0.278 0.000 1.304 169 Y HN -0.046 nan 8.280 nan 0.000 0.455 170 A N 1.618 123.660 122.820 -1.297 0.000 2.546 170 A HA 0.261 4.622 4.320 0.068 0.000 0.243 170 A C 0.416 177.741 177.584 -0.433 0.000 1.063 170 A CA 0.605 51.972 52.037 -1.117 0.000 0.757 170 A CB -1.290 17.278 19.000 -0.720 0.000 0.991 170 A HN 1.059 nan 8.150 nan 0.000 0.503 171 N N 0.610 119.047 118.700 -0.440 0.000 2.741 171 N HA -0.272 4.509 4.740 0.068 0.000 0.251 171 N C 1.178 176.538 175.510 -0.251 0.000 1.112 171 N CA 0.701 53.530 53.050 -0.368 0.000 0.750 171 N CB -1.400 36.901 38.487 -0.309 0.000 1.119 171 N HN 0.958 nan 8.380 nan 0.000 0.561 172 S N -0.676 114.768 115.700 -0.426 0.000 2.387 172 S HA -0.173 4.337 4.470 0.068 0.000 0.230 172 S C 0.720 175.146 174.600 -0.290 0.000 1.035 172 S CA 1.003 58.858 58.200 -0.575 0.000 1.014 172 S CB 0.122 62.758 63.200 -0.941 0.000 0.836 172 S HN 0.234 nan 8.310 nan 0.000 0.466 173 E N 1.106 121.153 120.200 -0.255 0.000 2.289 173 E HA 0.255 4.646 4.350 0.068 0.000 0.278 173 E C 0.925 177.443 176.600 -0.137 0.000 1.032 173 E CA -0.179 56.129 56.400 -0.153 0.000 0.854 173 E CB 1.616 31.235 29.700 -0.134 0.000 1.046 173 E HN 0.095 nan 8.360 nan 0.000 0.409 174 V N 3.669 123.559 119.914 -0.040 0.000 2.515 174 V HA -0.261 3.900 4.120 0.068 0.000 0.250 174 V C 1.310 177.377 176.094 -0.044 0.000 1.058 174 V CA 1.913 64.196 62.300 -0.028 0.000 1.064 174 V CB -0.048 31.796 31.823 0.034 0.000 0.675 174 V HN 0.564 nan 8.190 nan 0.000 0.461 175 E N -0.393 119.797 120.200 -0.016 0.000 2.265 175 E HA -0.140 4.251 4.350 0.068 0.000 0.196 175 E C 1.933 178.488 176.600 -0.076 0.000 0.996 175 E CA 1.355 57.756 56.400 0.002 0.000 0.832 175 E CB -0.205 29.534 29.700 0.065 0.000 0.756 175 E HN 0.552 nan 8.360 nan 0.000 0.491 176 V N 0.385 120.152 119.914 -0.245 0.000 2.341 176 V HA -0.116 4.045 4.120 0.068 0.000 0.240 176 V C 2.082 177.812 176.094 -0.606 0.000 1.035 176 V CA 1.179 63.111 62.300 -0.613 0.000 1.033 176 V CB -0.318 30.951 31.823 -0.924 0.000 0.678 176 V HN 0.073 nan 8.190 nan 0.000 0.464 177 K N 1.077 121.221 120.400 -0.426 0.000 2.152 177 K HA -0.135 4.226 4.320 0.068 0.000 0.206 177 K C 2.257 178.743 176.600 -0.191 0.000 1.048 177 K CA 1.831 57.929 56.287 -0.314 0.000 0.933 177 K CB -0.790 31.593 32.500 -0.195 0.000 0.721 177 K HN 0.415 nan 8.250 nan 0.000 0.447 178 S N 0.341 115.970 115.700 -0.119 0.000 2.370 178 S HA -0.127 4.384 4.470 0.068 0.000 0.226 178 S C 1.699 176.312 174.600 0.020 0.000 1.033 178 S CA 1.395 59.586 58.200 -0.015 0.000 1.011 178 S CB -0.302 62.909 63.200 0.018 0.000 0.852 178 S HN 0.189 nan 8.310 nan 0.000 0.457 179 I N 1.230 121.766 120.570 -0.057 0.000 2.163 179 I HA -0.073 4.137 4.170 0.068 0.000 0.240 179 I C 2.317 178.368 176.117 -0.110 0.000 1.081 179 I CA 0.442 61.700 61.300 -0.071 0.000 1.353 179 I CB -1.454 36.530 38.000 -0.027 0.000 1.054 179 I HN 0.068 nan 8.210 nan 0.000 0.407 180 V N 1.211 120.954 119.914 -0.286 0.000 2.231 180 V HA -0.373 3.788 4.120 0.068 0.000 0.250 180 V C 2.291 178.397 176.094 0.019 0.000 1.058 180 V CA 2.392 64.526 62.300 -0.278 0.000 1.022 180 V CB -0.812 30.686 31.823 -0.542 0.000 0.640 180 V HN 0.360 nan 8.190 nan 0.000 0.445 181 D N -0.841 119.562 120.400 0.006 0.000 2.106 181 D HA -0.211 4.470 4.640 0.068 0.000 0.191 181 D C 1.874 178.235 176.300 0.102 0.000 0.997 181 D CA 1.721 55.760 54.000 0.063 0.000 0.834 181 D CB -0.482 40.352 40.800 0.057 0.000 0.956 181 D HN 0.456 nan 8.370 nan 0.000 0.448 182 F N 1.222 121.190 119.950 0.029 0.000 2.043 182 F HA -0.279 4.292 4.527 0.073 0.000 0.297 182 F C 2.326 178.198 175.800 0.121 0.000 1.121 182 F CA 1.418 59.461 58.000 0.072 0.000 1.199 182 F CB -0.249 38.789 39.000 0.063 0.000 0.968 182 F HN -0.184 nan 8.300 nan 0.000 0.478 183 V N 0.531 120.429 119.914 -0.026 0.000 2.358 183 V HA -0.291 3.870 4.120 0.068 0.000 0.246 183 V C 2.259 178.431 176.094 0.131 0.000 1.047 183 V CA 2.215 64.515 62.300 0.000 0.000 1.035 183 V CB -0.673 31.102 31.823 -0.080 0.000 0.658 183 V HN 0.303 nan 8.190 nan 0.000 0.452 184 K N 0.051 120.541 120.400 0.150 0.000 2.097 184 K HA -0.139 4.222 4.320 0.068 0.000 0.205 184 K C 2.037 178.674 176.600 0.063 0.000 1.050 184 K CA 1.439 57.801 56.287 0.125 0.000 0.938 184 K CB -0.273 32.313 32.500 0.142 0.000 0.718 184 K HN 0.382 nan 8.250 nan 0.000 0.442 185 N N 0.517 119.225 118.700 0.014 0.000 2.188 185 N HA -0.161 4.619 4.740 0.068 0.000 0.184 185 N C 1.666 177.152 175.510 -0.040 0.000 1.018 185 N CA 1.200 54.236 53.050 -0.025 0.000 0.858 185 N CB -0.311 38.149 38.487 -0.045 0.000 0.989 185 N HN 0.376 nan 8.380 nan 0.000 0.426 186 H N -0.732 118.223 119.070 -0.191 0.000 2.326 186 H HA 0.033 4.629 4.556 0.067 0.000 0.301 186 H C 1.212 176.482 175.328 -0.098 0.000 1.081 186 H CA 1.890 57.813 56.048 -0.209 0.000 1.334 186 H CB -0.208 29.379 29.762 -0.291 0.000 1.385 186 H HN 0.256 nan 8.280 nan 0.000 0.504 187 G N 0.043 108.979 108.800 0.226 0.000 2.162 187 G HA2 -0.330 3.670 3.960 0.068 0.000 0.260 187 G HA3 -0.330 3.670 3.960 0.068 0.000 0.260 187 G C 0.526 175.526 174.900 0.166 0.000 0.976 187 G CA 0.645 45.828 45.100 0.139 0.000 0.655 187 G HN 0.597 nan 8.290 nan 0.000 0.533 188 N N -0.768 118.127 118.700 0.325 0.000 2.475 188 N HA 0.318 5.099 4.740 0.068 0.000 0.272 188 N C -0.266 175.252 175.510 0.014 0.000 1.482 188 N CA -0.600 52.552 53.050 0.170 0.000 0.863 188 N CB 0.110 38.669 38.487 0.120 0.000 1.400 188 N HN 0.156 nan 8.380 nan 0.000 0.489 189 F N 1.224 121.225 119.950 0.085 0.000 2.495 189 F HA 0.248 4.815 4.527 0.067 0.000 0.365 189 F C 1.788 177.678 175.800 0.151 0.000 1.090 189 F CA 0.150 58.200 58.000 0.085 0.000 1.235 189 F CB 1.174 40.240 39.000 0.109 0.000 1.119 189 F HN -0.117 nan 8.300 nan 0.000 0.562 190 K N 2.389 122.994 120.400 0.342 0.000 2.370 190 K HA 0.395 4.756 4.320 0.068 0.000 0.194 190 K C 0.220 177.094 176.600 0.457 0.000 1.070 190 K CA 0.278 56.761 56.287 0.326 0.000 0.998 190 K CB 0.649 33.322 32.500 0.289 0.000 0.911 190 K HN 0.524 nan 8.250 nan 0.000 0.533 191 A N 1.061 124.199 122.820 0.531 0.000 2.469 191 A HA 0.741 5.102 4.320 0.068 0.000 0.299 191 A C -1.776 176.215 177.584 0.677 0.000 1.098 191 A CA -0.546 51.849 52.037 0.597 0.000 0.737 191 A CB 1.296 20.615 19.000 0.530 0.000 1.312 191 A HN 0.141 nan 8.150 nan 0.000 0.414 192 F N 1.532 121.772 119.950 0.484 0.000 2.915 192 F HA 0.594 5.162 4.527 0.068 0.000 0.350 192 F C -2.101 174.004 175.800 0.508 0.000 1.248 192 F CA -0.564 57.735 58.000 0.499 0.000 1.084 192 F CB 1.287 40.478 39.000 0.318 0.000 1.391 192 F HN 0.362 nan 8.300 nan 0.000 0.548 193 L N 4.595 126.041 121.223 0.371 0.000 2.333 193 L HA 0.610 4.990 4.340 0.068 0.000 0.280 193 L C -0.452 176.610 176.870 0.321 0.000 1.004 193 L CA -0.453 54.656 54.840 0.448 0.000 0.820 193 L CB 2.010 44.317 42.059 0.412 0.000 1.247 193 L HN 0.512 nan 8.230 nan 0.000 0.416 194 S N 4.437 120.403 115.700 0.443 0.000 2.472 194 S HA 0.714 5.225 4.470 0.068 0.000 0.303 194 S C -0.488 174.407 174.600 0.492 0.000 1.099 194 S CA -0.580 57.863 58.200 0.405 0.000 1.077 194 S CB 1.669 65.152 63.200 0.472 0.000 1.031 194 S HN 0.262 nan 8.310 nan 0.000 0.487 195 I N 3.819 124.589 120.570 0.334 0.000 2.362 195 I HA 0.429 4.640 4.170 0.068 0.000 0.289 195 I C 0.227 176.472 176.117 0.212 0.000 0.994 195 I CA -0.244 61.249 61.300 0.321 0.000 1.158 195 I CB 0.782 38.880 38.000 0.163 0.000 1.315 195 I HN 0.650 nan 8.210 nan 0.000 0.451 196 H N 3.173 122.420 119.070 0.294 0.000 2.869 196 H HA 0.689 5.287 4.556 0.070 0.000 0.342 196 H C -0.398 175.118 175.328 0.314 0.000 1.250 196 H CA -0.586 55.640 56.048 0.296 0.000 1.217 196 H CB 2.698 32.639 29.762 0.299 0.000 1.917 196 H HN 0.622 nan 8.280 nan 0.000 0.586 197 S N 0.053 116.042 115.700 0.482 0.000 2.607 197 S HA 0.518 5.029 4.470 0.068 0.000 0.273 197 S C -1.481 173.373 174.600 0.423 0.000 1.148 197 S CA -0.848 57.606 58.200 0.423 0.000 0.833 197 S CB 1.817 65.267 63.200 0.416 0.000 1.130 197 S HN 0.639 nan 8.310 nan 0.000 0.470 198 Y N -0.624 119.750 120.300 0.124 0.000 2.630 198 Y HA 0.877 5.467 4.550 0.067 0.000 0.337 198 Y C 0.555 176.436 175.900 -0.032 0.000 1.051 198 Y CA -0.444 57.662 58.100 0.009 0.000 1.121 198 Y CB 1.720 40.094 38.460 -0.142 0.000 1.299 198 Y HN 1.380 nan 8.280 nan 0.000 0.498 199 S N -1.642 114.100 115.700 0.072 0.000 4.678 199 S HA -0.091 4.420 4.470 0.068 0.000 0.040 199 S C -0.395 174.121 174.600 -0.139 0.000 0.860 199 S CA -0.041 58.160 58.200 0.003 0.000 0.927 199 S CB -1.654 61.463 63.200 -0.139 0.000 0.365 199 S HN 0.902 nan 8.310 nan 0.000 0.802 200 Q N 0.673 120.295 119.800 -0.297 0.000 2.447 200 Q HA -0.090 4.291 4.340 0.068 0.000 0.316 200 Q C -0.991 174.560 176.000 -0.748 0.000 1.448 200 Q CA 1.091 56.316 55.803 -0.963 0.000 0.804 200 Q CB -1.726 26.615 28.738 -0.661 0.000 1.107 200 Q HN 0.796 nan 8.270 nan 0.000 0.373 201 L N 0.439 121.465 121.223 -0.328 0.000 2.370 201 L HA 0.725 5.105 4.340 0.068 0.000 0.266 201 L C -0.298 176.731 176.870 0.264 0.000 1.002 201 L CA -0.900 53.967 54.840 0.044 0.000 0.818 201 L CB 1.850 43.916 42.059 0.013 0.000 1.325 201 L HN 0.192 nan 8.230 nan 0.000 0.418 202 L N 3.452 124.810 121.223 0.225 0.000 2.325 202 L HA 0.568 4.949 4.340 0.068 0.000 0.281 202 L C -1.495 175.445 176.870 0.116 0.000 1.004 202 L CA -0.678 54.163 54.840 0.001 0.000 0.823 202 L CB 1.684 43.628 42.059 -0.191 0.000 1.236 202 L HN 0.389 nan 8.230 nan 0.000 0.415 203 L N 4.966 126.261 121.223 0.121 0.000 2.370 203 L HA 0.577 4.958 4.340 0.068 0.000 0.266 203 L C -0.554 176.391 176.870 0.124 0.000 1.002 203 L CA -0.573 54.287 54.840 0.033 0.000 0.818 203 L CB 1.816 43.864 42.059 -0.019 0.000 1.325 203 L HN 0.441 nan 8.230 nan 0.000 0.418 204 Y N 0.322 120.615 120.300 -0.010 0.000 2.659 204 Y HA 0.885 5.475 4.550 0.067 0.000 0.333 204 Y C -2.715 173.018 175.900 -0.279 0.000 1.064 204 Y CA -3.366 54.585 58.100 -0.248 0.000 1.141 204 Y CB 0.196 38.428 38.460 -0.380 0.000 1.316 204 Y HN 0.384 nan 8.280 nan 0.000 0.509 205 P HA 0.177 nan 4.420 nan 0.000 0.272 205 P C -1.454 175.566 177.300 -0.467 0.000 1.230 205 P CA 0.103 62.934 63.100 -0.449 0.000 0.788 205 P CB 0.424 31.627 31.700 -0.828 0.000 0.949 206 Y N -1.038 119.116 120.300 -0.244 0.000 2.496 206 Y HA 0.494 5.084 4.550 0.067 0.000 0.331 206 Y C 1.849 177.627 175.900 -0.203 0.000 1.140 206 Y CA -0.337 57.609 58.100 -0.256 0.000 1.166 206 Y CB 1.245 39.433 38.460 -0.454 0.000 1.249 206 Y HN 0.397 nan 8.280 nan 0.000 0.479 207 G N -0.170 108.680 108.800 0.083 0.000 2.510 207 G HA2 -0.168 3.832 3.960 0.068 0.000 0.212 207 G HA3 -0.168 3.832 3.960 0.068 0.000 0.212 207 G C 1.039 175.954 174.900 0.025 0.000 1.151 207 G CA 0.416 45.541 45.100 0.041 0.000 0.817 207 G HN 0.823 nan 8.290 nan 0.000 0.534 208 Y N -0.219 120.087 120.300 0.009 0.000 2.503 208 Y HA 0.463 5.054 4.550 0.068 0.000 0.278 208 Y C 0.785 176.627 175.900 -0.097 0.000 1.111 208 Y CA 0.447 58.518 58.100 -0.049 0.000 1.270 208 Y CB 0.074 38.510 38.460 -0.040 0.000 1.063 208 Y HN 0.020 nan 8.280 nan 0.000 0.548 209 T N 0.173 114.428 114.554 -0.499 0.000 2.900 209 T HA 0.269 4.659 4.350 0.068 0.000 0.295 209 T C 0.836 175.386 174.700 -0.251 0.000 1.044 209 T CA -0.016 61.821 62.100 -0.439 0.000 0.995 209 T CB 1.586 69.998 68.868 -0.759 0.000 1.072 209 T HN 0.314 nan 8.240 nan 0.000 0.473 210 T N 0.871 115.328 114.554 -0.162 0.000 3.085 210 T HA 0.078 4.469 4.350 0.068 0.000 0.263 210 T C 0.951 175.612 174.700 -0.065 0.000 1.127 210 T CA 0.258 62.296 62.100 -0.102 0.000 1.103 210 T CB -0.182 68.637 68.868 -0.082 0.000 0.921 210 T HN 0.666 nan 8.240 nan 0.000 0.510 211 Q N 2.021 121.773 119.800 -0.081 0.000 2.269 211 Q HA 0.047 4.428 4.340 0.068 0.000 0.300 211 Q C -0.705 175.345 176.000 0.084 0.000 1.070 211 Q CA 0.106 55.904 55.803 -0.008 0.000 0.957 211 Q CB 0.246 28.958 28.738 -0.044 0.000 1.131 211 Q HN 0.306 nan 8.270 nan 0.000 0.377 212 S N 4.856 120.585 115.700 0.048 0.000 2.525 212 S HA 0.105 4.616 4.470 0.068 0.000 0.285 212 S C 0.518 175.137 174.600 0.032 0.000 1.283 212 S CA -0.416 57.803 58.200 0.031 0.000 1.072 212 S CB -0.146 63.065 63.200 0.018 0.000 0.867 212 S HN 0.565 nan 8.310 nan 0.000 0.492 213 I N 2.611 123.119 120.570 -0.103 0.000 2.813 213 I HA 0.194 4.404 4.170 0.068 0.000 0.287 213 I C -1.432 174.668 176.117 -0.027 0.000 1.196 213 I CA -1.703 59.499 61.300 -0.164 0.000 1.421 213 I CB 0.127 37.741 38.000 -0.644 0.000 1.365 213 I HN 0.366 nan 8.210 nan 0.000 0.591 214 P HA -0.126 nan 4.420 nan 0.000 0.221 214 P C 0.434 177.749 177.300 0.025 0.000 1.145 214 P CA 1.272 64.403 63.100 0.051 0.000 0.795 214 P CB -0.022 31.721 31.700 0.071 0.000 0.775 215 D N -0.658 119.752 120.400 0.016 0.000 2.427 215 D HA 0.005 4.686 4.640 0.068 0.000 0.224 215 D C 1.665 177.901 176.300 -0.106 0.000 1.157 215 D CA -0.090 53.899 54.000 -0.018 0.000 0.828 215 D CB 0.210 41.026 40.800 0.028 0.000 0.974 215 D HN 0.172 nan 8.370 nan 0.000 0.498 216 K N 0.966 121.301 120.400 -0.109 0.000 2.057 216 K HA -0.100 4.260 4.320 0.068 0.000 0.206 216 K C 1.441 177.955 176.600 -0.143 0.000 1.050 216 K CA 0.995 57.187 56.287 -0.158 0.000 0.935 216 K CB 0.020 32.496 32.500 -0.039 0.000 0.715 216 K HN -0.022 nan 8.250 nan 0.000 0.439 217 T N 1.324 115.844 114.554 -0.057 0.000 2.635 217 T HA -0.214 4.177 4.350 0.068 0.000 0.267 217 T C 1.785 176.457 174.700 -0.047 0.000 1.040 217 T CA 1.996 64.079 62.100 -0.028 0.000 1.156 217 T CB -0.220 68.649 68.868 0.002 0.000 0.863 217 T HN 0.493 nan 8.240 nan 0.000 0.430 218 E N 0.225 120.405 120.200 -0.034 0.000 2.047 218 E HA -0.109 4.282 4.350 0.068 0.000 0.191 218 E C 2.108 178.674 176.600 -0.056 0.000 0.987 218 E CA 0.746 57.151 56.400 0.008 0.000 0.799 218 E CB -0.119 29.651 29.700 0.116 0.000 0.752 218 E HN 0.207 nan 8.360 nan 0.000 0.449 219 L N 2.148 123.285 121.223 -0.143 0.000 2.083 219 L HA -0.181 4.199 4.340 0.068 0.000 0.209 219 L C 2.262 178.927 176.870 -0.341 0.000 1.083 219 L CA 1.529 56.239 54.840 -0.215 0.000 0.752 219 L CB -1.068 40.646 42.059 -0.575 0.000 0.899 219 L HN 0.311 nan 8.230 nan 0.000 0.433 220 N N -0.567 117.875 118.700 -0.431 0.000 2.120 220 N HA -0.255 4.525 4.740 0.068 0.000 0.188 220 N C 1.914 177.403 175.510 -0.036 0.000 1.024 220 N CA 1.356 54.341 53.050 -0.109 0.000 0.852 220 N CB 0.195 38.713 38.487 0.052 0.000 1.003 220 N HN 0.336 nan 8.380 nan 0.000 0.424 221 Q N 0.845 120.594 119.800 -0.084 0.000 2.123 221 Q HA 0.004 4.385 4.340 0.068 0.000 0.199 221 Q C 2.027 177.900 176.000 -0.213 0.000 0.966 221 Q CA 1.116 56.856 55.803 -0.106 0.000 0.845 221 Q CB -0.296 28.400 28.738 -0.069 0.000 0.907 221 Q HN 0.177 nan 8.270 nan 0.000 0.439 222 V N 0.847 120.607 119.914 -0.256 0.000 2.295 222 V HA -0.265 3.896 4.120 0.068 0.000 0.246 222 V C 2.304 178.157 176.094 -0.402 0.000 1.049 222 V CA 1.842 63.916 62.300 -0.376 0.000 1.024 222 V CB -1.314 30.276 31.823 -0.389 0.000 0.648 222 V HN 0.508 nan 8.190 nan 0.000 0.447 223 A N -0.251 122.380 122.820 -0.315 0.000 1.902 223 A HA -0.264 4.096 4.320 0.068 0.000 0.217 223 A C 2.334 179.509 177.584 -0.682 0.000 1.181 223 A CA 2.175 53.983 52.037 -0.381 0.000 0.623 223 A CB -0.494 18.524 19.000 0.030 0.000 0.818 223 A HN 0.544 nan 8.150 nan 0.000 0.443 224 K N -0.163 119.738 120.400 -0.832 0.000 2.009 224 K HA -0.150 4.211 4.320 0.068 0.000 0.210 224 K C 2.242 178.600 176.600 -0.403 0.000 1.049 224 K CA 1.790 57.600 56.287 -0.796 0.000 0.929 224 K CB -0.278 31.963 32.500 -0.432 0.000 0.714 224 K HN 0.391 nan 8.250 nan 0.000 0.440 225 S N 0.180 115.695 115.700 -0.309 0.000 2.370 225 S HA -0.166 4.345 4.470 0.068 0.000 0.226 225 S C 1.931 176.392 174.600 -0.231 0.000 1.033 225 S CA 1.359 59.425 58.200 -0.224 0.000 1.011 225 S CB -0.248 62.833 63.200 -0.199 0.000 0.852 225 S HN 0.556 nan 8.310 nan 0.000 0.457 226 A N 0.573 123.219 122.820 -0.290 0.000 1.935 226 A HA 0.091 4.451 4.320 0.068 0.000 0.214 226 A C 2.269 179.718 177.584 -0.225 0.000 1.178 226 A CA 0.858 52.744 52.037 -0.251 0.000 0.640 226 A CB -0.636 18.192 19.000 -0.286 0.000 0.825 226 A HN 0.327 nan 8.150 nan 0.000 0.447 227 V N 0.128 119.881 119.914 -0.269 0.000 2.407 227 V HA -0.251 3.909 4.120 0.068 0.000 0.248 227 V C 3.010 179.030 176.094 -0.123 0.000 1.055 227 V CA 1.871 64.052 62.300 -0.200 0.000 1.049 227 V CB -1.100 30.625 31.823 -0.163 0.000 0.662 227 V HN 0.596 nan 8.190 nan 0.000 0.455 228 A N -0.028 122.715 122.820 -0.128 0.000 1.873 228 A HA -0.077 4.284 4.320 0.068 0.000 0.215 228 A C 2.458 179.996 177.584 -0.077 0.000 1.186 228 A CA 1.953 53.944 52.037 -0.077 0.000 0.616 228 A CB -0.812 18.144 19.000 -0.074 0.000 0.823 228 A HN 0.547 nan 8.150 nan 0.000 0.442 229 A N -0.104 122.651 122.820 -0.108 0.000 1.859 229 A HA -0.167 4.194 4.320 0.068 0.000 0.217 229 A C 2.245 179.771 177.584 -0.096 0.000 1.198 229 A CA 1.720 53.692 52.037 -0.108 0.000 0.629 229 A CB -0.881 18.035 19.000 -0.140 0.000 0.830 229 A HN 0.724 nan 8.150 nan 0.000 0.446 230 L N -0.469 120.690 121.223 -0.107 0.000 2.043 230 L HA -0.222 4.158 4.340 0.068 0.000 0.212 230 L C 2.462 179.313 176.870 -0.031 0.000 1.075 230 L CA 2.449 57.237 54.840 -0.087 0.000 0.752 230 L CB -0.233 41.711 42.059 -0.192 0.000 0.891 230 L HN 0.491 nan 8.230 nan 0.000 0.432 231 K N -0.584 119.804 120.400 -0.021 0.000 2.439 231 K HA -0.098 4.262 4.320 0.068 0.000 0.197 231 K C 1.926 178.531 176.600 0.008 0.000 1.041 231 K CA 1.012 57.321 56.287 0.038 0.000 0.970 231 K CB 0.021 32.550 32.500 0.049 0.000 0.773 231 K HN 0.567 nan 8.250 nan 0.000 0.479 232 S N -0.066 115.612 115.700 -0.037 0.000 2.522 232 S HA -0.026 4.484 4.470 0.068 0.000 0.227 232 S C 1.766 176.300 174.600 -0.110 0.000 0.986 232 S CA 0.219 58.385 58.200 -0.057 0.000 0.929 232 S CB -0.061 63.103 63.200 -0.060 0.000 0.769 232 S HN 0.280 nan 8.310 nan 0.000 0.529 233 L N -1.194 119.927 121.223 -0.170 0.000 2.145 233 L HA 0.229 4.610 4.340 0.068 0.000 0.201 233 L C 1.400 177.945 176.870 -0.543 0.000 1.075 233 L CA 1.164 55.734 54.840 -0.449 0.000 0.773 233 L CB -0.037 41.636 42.059 -0.643 0.000 0.936 233 L HN 0.375 nan 8.230 nan 0.000 0.451 234 Y N -1.807 118.513 120.300 0.032 0.000 2.563 234 Y HA 0.309 4.900 4.550 0.068 0.000 0.250 234 Y C 1.291 177.218 175.900 0.046 0.000 1.126 234 Y CA 0.275 58.397 58.100 0.037 0.000 1.231 234 Y CB 1.169 39.651 38.460 0.037 0.000 1.288 234 Y HN 0.200 nan 8.280 nan 0.000 0.537 235 G N 0.838 109.726 108.800 0.148 0.000 2.141 235 G HA2 -0.259 3.741 3.960 0.068 0.000 0.231 235 G HA3 -0.259 3.741 3.960 0.068 0.000 0.231 235 G C 0.021 175.010 174.900 0.147 0.000 0.984 235 G CA 0.208 45.380 45.100 0.121 0.000 0.660 235 G HN 0.194 nan 8.290 nan 0.000 0.525 236 T N 1.915 116.585 114.554 0.194 0.000 2.814 236 T HA 0.497 4.888 4.350 0.068 0.000 0.297 236 T C 0.499 175.370 174.700 0.285 0.000 0.956 236 T CA 0.618 62.860 62.100 0.236 0.000 1.123 236 T CB 1.267 70.317 68.868 0.304 0.000 0.902 236 T HN 0.342 nan 8.240 nan 0.000 0.528 237 S N 3.350 119.199 115.700 0.248 0.000 2.422 237 S HA 0.434 4.944 4.470 0.068 0.000 0.308 237 S C -0.817 173.967 174.600 0.306 0.000 1.097 237 S CA -0.731 57.609 58.200 0.233 0.000 1.099 237 S CB 0.162 63.443 63.200 0.135 0.000 0.976 237 S HN 0.510 nan 8.310 nan 0.000 0.471 238 Y N 1.695 122.057 120.300 0.104 0.000 2.419 238 Y HA 0.529 5.119 4.550 0.067 0.000 0.328 238 Y C 0.496 176.476 175.900 0.133 0.000 1.162 238 Y CA -0.969 57.199 58.100 0.113 0.000 1.174 238 Y CB 1.046 39.574 38.460 0.113 0.000 1.228 238 Y HN 0.405 nan 8.280 nan 0.000 0.473 239 K N 1.804 122.333 120.400 0.216 0.000 2.095 239 K HA 0.484 4.845 4.320 0.068 0.000 0.252 239 K C -1.550 175.188 176.600 0.231 0.000 0.977 239 K CA -0.506 55.869 56.287 0.146 0.000 0.900 239 K CB 1.015 33.519 32.500 0.006 0.000 1.060 239 K HN 0.549 nan 8.250 nan 0.000 0.449 240 Y N -2.098 118.236 120.300 0.058 0.000 2.588 240 Y HA 0.856 5.447 4.550 0.067 0.000 0.343 240 Y C -0.073 175.829 175.900 0.003 0.000 1.065 240 Y CA -1.232 56.900 58.100 0.053 0.000 1.038 240 Y CB 1.853 40.377 38.460 0.108 0.000 1.297 240 Y HN 0.651 nan 8.280 nan 0.000 0.467 241 G N 0.324 109.105 108.800 -0.031 0.000 2.320 241 G HA2 0.406 4.406 3.960 0.068 0.000 0.297 241 G HA3 0.406 4.406 3.960 0.068 0.000 0.297 241 G C -1.364 172.997 174.900 -0.897 0.000 1.344 241 G CA -0.615 44.254 45.100 -0.386 0.000 0.851 241 G HN 1.281 nan 8.290 nan 0.000 0.567 242 S N -0.702 114.440 115.700 -0.931 0.000 2.579 242 S HA 0.385 4.895 4.470 0.068 0.000 0.275 242 S C 1.734 176.109 174.600 -0.375 0.000 1.345 242 S CA 0.114 57.873 58.200 -0.735 0.000 1.031 242 S CB 0.714 63.666 63.200 -0.412 0.000 0.892 242 S HN 0.678 nan 8.310 nan 0.000 0.529 243 I N 1.964 122.376 120.570 -0.264 0.000 2.091 243 I HA -0.208 4.003 4.170 0.068 0.000 0.239 243 I C 2.450 178.501 176.117 -0.109 0.000 1.061 243 I CA 1.833 63.051 61.300 -0.137 0.000 1.317 243 I CB -0.434 37.523 38.000 -0.072 0.000 1.031 243 I HN 0.746 nan 8.210 nan 0.000 0.401 244 I N 0.039 120.541 120.570 -0.114 0.000 2.286 244 I HA -0.312 3.899 4.170 0.068 0.000 0.248 244 I C 2.429 178.480 176.117 -0.110 0.000 1.115 244 I CA 1.648 62.878 61.300 -0.117 0.000 1.392 244 I CB -0.025 37.896 38.000 -0.132 0.000 1.065 244 I HN 0.241 nan 8.210 nan 0.000 0.418 245 T N -0.714 113.769 114.554 -0.118 0.000 2.985 245 T HA -0.105 4.285 4.350 0.068 0.000 0.266 245 T C 1.761 176.412 174.700 -0.082 0.000 1.076 245 T CA 1.720 63.762 62.100 -0.097 0.000 1.135 245 T CB -0.139 68.657 68.868 -0.120 0.000 0.890 245 T HN 0.626 nan 8.240 nan 0.000 0.480 246 T N -0.749 113.746 114.554 -0.099 0.000 2.983 246 T HA 0.255 4.645 4.350 0.068 0.000 0.250 246 T C 1.749 176.427 174.700 -0.038 0.000 1.037 246 T CA 0.216 62.265 62.100 -0.084 0.000 1.142 246 T CB -0.146 68.653 68.868 -0.116 0.000 0.876 246 T HN 0.288 nan 8.240 nan 0.000 0.455 247 I N -1.748 118.812 120.570 -0.017 0.000 4.518 247 I HA 0.472 4.683 4.170 0.068 0.000 0.231 247 I C 0.058 176.264 176.117 0.147 0.000 1.003 247 I CA -0.639 60.686 61.300 0.041 0.000 1.610 247 I CB 0.401 38.418 38.000 0.028 0.000 1.481 247 I HN 0.213 nan 8.210 nan 0.000 0.462 248 Y N 0.061 120.333 120.300 -0.047 0.000 2.661 248 Y HA 0.142 4.732 4.550 0.067 0.000 0.339 248 Y C -0.819 175.067 175.900 -0.022 0.000 1.186 248 Y CA -0.968 57.112 58.100 -0.033 0.000 1.137 248 Y CB 0.915 39.358 38.460 -0.028 0.000 1.354 248 Y HN 0.111 nan 8.280 nan 0.000 0.469 249 Q N 2.579 122.059 119.800 -0.534 0.000 2.368 249 Q HA 0.370 4.751 4.340 0.068 0.000 0.331 249 Q C -1.140 174.833 176.000 -0.046 0.000 1.086 249 Q CA 1.120 56.733 55.803 -0.315 0.000 1.031 249 Q CB 0.276 28.782 28.738 -0.388 0.000 1.125 249 Q HN 0.620 nan 8.270 nan 0.000 0.389 250 A N 3.141 125.970 122.820 0.016 0.000 2.459 250 A HA 0.540 4.900 4.320 0.068 0.000 0.296 250 A C -0.940 176.713 177.584 0.114 0.000 1.039 250 A CA -0.455 51.630 52.037 0.080 0.000 0.698 250 A CB 1.678 20.730 19.000 0.087 0.000 1.261 250 A HN 0.720 nan 8.150 nan 0.000 0.405 251 S N 0.903 116.666 115.700 0.105 0.000 2.578 251 S HA 0.736 5.247 4.470 0.068 0.000 0.301 251 S C 0.784 175.445 174.600 0.102 0.000 1.091 251 S CA 0.167 58.427 58.200 0.101 0.000 1.032 251 S CB 1.442 64.648 63.200 0.010 0.000 1.064 251 S HN 2.672 nan 8.310 nan 0.000 0.508 252 G N 0.639 109.511 108.800 0.120 0.000 2.176 252 G HA2 -0.041 3.959 3.960 0.068 0.000 0.252 252 G HA3 -0.041 3.959 3.960 0.068 0.000 0.252 252 G C 0.460 175.556 174.900 0.327 0.000 1.024 252 G CA -0.149 45.104 45.100 0.254 0.000 0.755 252 G HN 1.364 nan 8.290 nan 0.000 0.507 253 G N -0.818 108.107 108.800 0.209 0.000 2.476 253 G HA2 0.543 4.544 3.960 0.068 0.000 0.269 253 G HA3 0.543 4.544 3.960 0.068 0.000 0.269 253 G C 1.109 175.900 174.900 -0.182 0.000 1.195 253 G CA 0.948 46.090 45.100 0.070 0.000 0.843 253 G HN 0.628 nan 8.290 nan 0.000 0.545 254 S N 0.483 115.796 115.700 -0.645 0.000 2.389 254 S HA -0.204 4.306 4.470 0.068 0.000 0.229 254 S C 2.380 176.735 174.600 -0.408 0.000 1.048 254 S CA 1.229 58.816 58.200 -1.021 0.000 1.117 254 S CB -0.238 62.789 63.200 -0.288 0.000 1.020 254 S HN 0.456 nan 8.310 nan 0.000 0.430 255 I N 1.730 122.245 120.570 -0.093 0.000 2.394 255 I HA -0.100 4.110 4.170 0.068 0.000 0.251 255 I C 1.827 177.966 176.117 0.037 0.000 1.136 255 I CA 1.296 62.607 61.300 0.018 0.000 1.425 255 I CB -1.500 36.560 38.000 0.100 0.000 1.079 255 I HN 0.263 nan 8.210 nan 0.000 0.425 256 D N -0.673 119.813 120.400 0.143 0.000 2.117 256 D HA -0.229 4.452 4.640 0.068 0.000 0.198 256 D C 1.873 178.378 176.300 0.342 0.000 0.982 256 D CA 0.854 55.086 54.000 0.387 0.000 0.828 256 D CB -0.417 40.754 40.800 0.619 0.000 0.967 256 D HN 0.404 nan 8.370 nan 0.000 0.464 257 W N 2.267 123.591 121.300 0.041 0.000 2.332 257 W HA -0.263 4.439 4.660 0.070 0.000 0.321 257 W C 2.633 179.086 176.519 -0.111 0.000 1.219 257 W CA 3.013 60.357 57.345 -0.000 0.000 1.277 257 W CB -0.557 28.941 29.460 0.063 0.000 1.161 257 W HN 0.026 nan 8.180 nan 0.000 0.476 258 S N -1.279 114.175 115.700 -0.410 0.000 2.402 258 S HA -0.303 4.208 4.470 0.068 0.000 0.229 258 S C 1.818 176.145 174.600 -0.456 0.000 1.021 258 S CA 1.320 59.042 58.200 -0.797 0.000 0.974 258 S CB -1.444 61.095 63.200 -1.102 0.000 0.800 258 S HN 0.507 nan 8.310 nan 0.000 0.484 259 Y N 2.995 123.104 120.300 -0.318 0.000 2.263 259 Y HA 0.069 4.659 4.550 0.067 0.000 0.292 259 Y C 1.898 177.684 175.900 -0.190 0.000 1.130 259 Y CA 1.435 59.400 58.100 -0.225 0.000 1.179 259 Y CB -0.452 37.879 38.460 -0.214 0.000 0.998 259 Y HN 0.185 nan 8.280 nan 0.000 0.532 260 N N -0.003 118.647 118.700 -0.084 0.000 2.459 260 N HA -0.112 4.668 4.740 0.068 0.000 0.181 260 N C 1.090 176.409 175.510 -0.317 0.000 1.046 260 N CA 0.807 53.793 53.050 -0.107 0.000 0.904 260 N CB -0.189 38.322 38.487 0.040 0.000 0.964 260 N HN 0.459 nan 8.380 nan 0.000 0.444 261 Q N -0.403 119.080 119.800 -0.529 0.000 2.444 261 Q HA 0.183 4.563 4.340 0.068 0.000 0.206 261 Q C 0.958 176.742 176.000 -0.359 0.000 0.948 261 Q CA 0.309 55.802 55.803 -0.516 0.000 0.946 261 Q CB -0.212 28.070 28.738 -0.760 0.000 1.027 261 Q HN 0.374 nan 8.270 nan 0.000 0.513 262 G N 1.289 109.857 108.800 -0.386 0.000 2.136 262 G HA2 -0.273 3.728 3.960 0.068 0.000 0.242 262 G HA3 -0.273 3.728 3.960 0.068 0.000 0.242 262 G C 0.088 174.798 174.900 -0.316 0.000 0.989 262 G CA -0.035 44.846 45.100 -0.365 0.000 0.682 262 G HN 0.383 nan 8.290 nan 0.000 0.522 263 I N 0.884 121.275 120.570 -0.299 0.000 2.294 263 I HA 0.214 4.424 4.170 0.068 0.000 0.295 263 I C 1.538 177.568 176.117 -0.145 0.000 1.098 263 I CA -0.169 61.061 61.300 -0.116 0.000 1.277 263 I CB 1.243 39.248 38.000 0.009 0.000 1.434 263 I HN 0.155 nan 8.210 nan 0.000 0.498 264 K N 5.538 125.804 120.400 -0.224 0.000 2.057 264 K HA -0.095 4.265 4.320 0.068 0.000 0.206 264 K C 0.214 176.691 176.600 -0.205 0.000 1.050 264 K CA 1.269 57.355 56.287 -0.335 0.000 0.935 264 K CB 0.119 32.210 32.500 -0.682 0.000 0.715 264 K HN 0.507 nan 8.250 nan 0.000 0.439 265 Y N 1.378 121.804 120.300 0.210 0.000 2.724 265 Y HA 0.163 4.753 4.550 0.067 0.000 0.332 265 Y C -0.555 175.513 175.900 0.280 0.000 1.276 265 Y CA -0.764 57.522 58.100 0.309 0.000 1.597 265 Y CB 0.754 39.496 38.460 0.470 0.000 1.584 265 Y HN -0.137 nan 8.280 nan 0.000 0.478 266 S N 3.183 118.893 115.700 0.016 0.000 2.520 266 S HA 0.559 5.070 4.470 0.068 0.000 0.324 266 S C -0.891 173.573 174.600 -0.226 0.000 1.069 266 S CA -0.553 57.715 58.200 0.112 0.000 1.121 266 S CB 0.125 63.384 63.200 0.097 0.000 0.971 266 S HN 0.329 nan 8.310 nan 0.000 0.463 267 F N 0.881 121.047 119.950 0.361 0.000 2.565 267 F HA 0.513 5.080 4.527 0.067 0.000 0.313 267 F C 0.453 176.460 175.800 0.345 0.000 1.091 267 F CA -0.748 57.429 58.000 0.294 0.000 0.915 267 F CB 2.161 41.313 39.000 0.252 0.000 1.208 267 F HN 0.203 nan 8.300 nan 0.000 0.453 268 T N 2.224 117.038 114.554 0.433 0.000 2.829 268 T HA 0.555 4.946 4.350 0.068 0.000 0.280 268 T C -0.964 173.973 174.700 0.394 0.000 0.999 268 T CA -0.551 61.801 62.100 0.421 0.000 0.983 268 T CB 0.884 69.893 68.868 0.235 0.000 0.968 268 T HN 0.244 nan 8.240 nan 0.000 0.446 269 F N 1.767 121.933 119.950 0.360 0.000 2.436 269 F HA 0.385 4.953 4.527 0.068 0.000 0.340 269 F C 0.899 176.912 175.800 0.354 0.000 1.113 269 F CA -0.950 57.273 58.000 0.371 0.000 1.022 269 F CB 1.375 40.597 39.000 0.369 0.000 1.128 269 F HN 0.326 nan 8.300 nan 0.000 0.466 270 E N 4.357 124.831 120.200 0.456 0.000 2.114 270 E HA 0.268 4.659 4.350 0.068 0.000 0.266 270 E C -0.526 176.260 176.600 0.310 0.000 0.896 270 E CA -0.605 55.993 56.400 0.330 0.000 0.750 270 E CB 2.019 31.807 29.700 0.146 0.000 1.121 270 E HN 0.356 nan 8.360 nan 0.000 0.413 271 L N 1.798 123.243 121.223 0.370 0.000 2.540 271 L HA 0.254 4.635 4.340 0.068 0.000 0.215 271 L C 1.366 178.369 176.870 0.220 0.000 1.204 271 L CA -0.037 55.022 54.840 0.365 0.000 0.841 271 L CB -0.030 42.233 42.059 0.341 0.000 1.420 271 L HN 0.351 nan 8.230 nan 0.000 0.519 272 R N 0.114 120.742 120.500 0.214 0.000 2.827 272 R HA 0.096 4.477 4.340 0.068 0.000 0.269 272 R C -0.506 175.877 176.300 0.139 0.000 1.048 272 R CA -0.342 55.840 56.100 0.136 0.000 1.173 272 R CB 0.074 30.448 30.300 0.124 0.000 1.070 272 R HN 0.687 nan 8.270 nan 0.000 0.498 273 D N -0.960 119.457 120.400 0.028 0.000 2.440 273 D HA 0.011 4.692 4.640 0.068 0.000 0.282 273 D C 0.815 177.139 176.300 0.039 0.000 1.189 273 D CA -0.271 53.729 54.000 0.001 0.000 1.105 273 D CB -0.352 40.428 40.800 -0.033 0.000 1.173 273 D HN 0.521 nan 8.370 nan 0.000 0.577 274 T N -5.614 108.930 114.554 -0.017 0.000 3.105 274 T HA 0.520 4.911 4.350 0.068 0.000 0.253 274 T C 1.199 175.896 174.700 -0.006 0.000 1.047 274 T CA 0.224 62.352 62.100 0.046 0.000 0.944 274 T CB -0.050 68.820 68.868 0.005 0.000 1.016 274 T HN 0.865 nan 8.240 nan 0.000 0.544 275 G N 1.131 109.764 108.800 -0.277 0.000 2.672 275 G HA2 -0.169 3.832 3.960 0.068 0.000 0.197 275 G HA3 -0.169 3.832 3.960 0.068 0.000 0.197 275 G C 1.061 175.735 174.900 -0.377 0.000 0.995 275 G CA 0.080 44.957 45.100 -0.372 0.000 0.754 275 G HN 0.256 nan 8.290 nan 0.000 0.505 276 R N 0.000 120.290 120.500 -0.351 0.000 2.094 276 R HA -0.041 4.340 4.340 0.068 0.000 0.239 276 R C 1.742 177.624 176.300 -0.698 0.000 1.137 276 R CA 2.314 58.111 56.100 -0.506 0.000 0.943 276 R CB -0.413 29.565 30.300 -0.537 0.000 0.850 276 R HN 0.534 nan 8.270 nan 0.000 0.433 277 Y N -1.804 118.341 120.300 -0.259 0.000 2.535 277 Y HA 0.258 4.849 4.550 0.068 0.000 0.264 277 Y C 1.581 177.240 175.900 -0.402 0.000 1.087 277 Y CA 0.462 58.414 58.100 -0.247 0.000 1.285 277 Y CB 0.049 38.414 38.460 -0.158 0.000 1.200 277 Y HN 0.373 nan 8.280 nan 0.000 0.514 278 G N 0.941 109.378 108.800 -0.605 0.000 2.531 278 G HA2 -0.369 3.632 3.960 0.068 0.000 0.274 278 G HA3 -0.369 3.632 3.960 0.068 0.000 0.274 278 G C 0.638 175.122 174.900 -0.693 0.000 1.159 278 G CA 0.506 44.804 45.100 -1.337 0.000 0.969 278 G HN 0.155 nan 8.290 nan 0.000 0.554 279 F N -0.060 119.831 119.950 -0.098 0.000 2.365 279 F HA 0.258 4.827 4.527 0.069 0.000 0.300 279 F C 2.133 177.865 175.800 -0.114 0.000 1.090 279 F CA 0.893 58.902 58.000 0.015 0.000 1.408 279 F CB -0.192 38.815 39.000 0.010 0.000 1.060 279 F HN 0.110 nan 8.300 nan 0.000 0.534 280 L N 0.841 122.063 121.223 -0.002 0.000 2.990 280 L HA 0.168 4.549 4.340 0.068 0.000 0.231 280 L C 0.194 177.051 176.870 -0.022 0.000 1.341 280 L CA -0.036 54.759 54.840 -0.074 0.000 1.208 280 L CB -0.610 41.411 42.059 -0.064 0.000 1.571 280 L HN 0.015 nan 8.230 nan 0.000 0.453 281 L N 1.853 123.091 121.223 0.025 0.000 2.490 281 L HA 0.155 4.536 4.340 0.068 0.000 0.274 281 L C -1.783 175.131 176.870 0.073 0.000 1.201 281 L CA -1.127 53.743 54.840 0.050 0.000 0.869 281 L CB 0.973 43.112 42.059 0.133 0.000 1.123 281 L HN 0.168 nan 8.230 nan 0.000 0.484 282 P HA 0.002 nan 4.420 nan 0.000 0.266 282 P C 0.095 177.388 177.300 -0.011 0.000 1.195 282 P CA 0.000 63.007 63.100 -0.155 0.000 0.768 282 P CB 0.728 32.179 31.700 -0.416 0.000 0.838 283 A N 2.882 125.701 122.820 -0.002 0.000 2.076 283 A HA -0.178 4.183 4.320 0.068 0.000 0.220 283 A C 1.989 179.458 177.584 -0.192 0.000 1.160 283 A CA 2.024 53.932 52.037 -0.215 0.000 0.653 283 A CB -1.457 17.406 19.000 -0.227 0.000 0.801 283 A HN 0.604 nan 8.150 nan 0.000 0.455 284 S N -1.100 114.517 115.700 -0.137 0.000 2.555 284 S HA -0.083 4.428 4.470 0.068 0.000 0.230 284 S C 1.416 175.934 174.600 -0.137 0.000 0.978 284 S CA 1.031 59.156 58.200 -0.126 0.000 0.934 284 S CB -0.198 62.935 63.200 -0.112 0.000 0.766 284 S HN 0.703 nan 8.310 nan 0.000 0.533 285 Q N -0.220 119.499 119.800 -0.134 0.000 2.247 285 Q HA 0.374 4.754 4.340 0.068 0.000 0.211 285 Q C 1.289 177.213 176.000 -0.125 0.000 0.861 285 Q CA -0.193 55.533 55.803 -0.128 0.000 0.949 285 Q CB -0.026 28.665 28.738 -0.079 0.000 1.115 285 Q HN 0.564 nan 8.270 nan 0.000 0.507 286 I N 0.616 121.095 120.570 -0.153 0.000 2.069 286 I HA -0.334 3.876 4.170 0.068 0.000 0.237 286 I C 1.861 177.841 176.117 -0.228 0.000 1.053 286 I CA 1.252 62.449 61.300 -0.173 0.000 1.311 286 I CB -0.171 37.680 38.000 -0.247 0.000 1.030 286 I HN 0.234 nan 8.210 nan 0.000 0.398 287 I N 0.598 121.033 120.570 -0.225 0.000 2.202 287 I HA -0.128 4.082 4.170 0.068 0.000 0.242 287 I C -0.257 175.650 176.117 -0.350 0.000 1.091 287 I CA 1.549 62.647 61.300 -0.336 0.000 1.368 287 I CB -2.762 35.162 38.000 -0.126 0.000 1.058 287 I HN 0.154 nan 8.210 nan 0.000 0.410 288 P HA -0.123 nan 4.420 nan 0.000 0.215 288 P C 1.714 178.931 177.300 -0.138 0.000 1.153 288 P CA 1.782 64.700 63.100 -0.303 0.000 0.853 288 P CB -0.373 30.898 31.700 -0.715 0.000 0.788 289 T N 0.267 114.730 114.554 -0.152 0.000 2.652 289 T HA -0.169 4.221 4.350 0.068 0.000 0.267 289 T C 2.054 176.688 174.700 -0.110 0.000 1.039 289 T CA 2.028 64.098 62.100 -0.051 0.000 1.153 289 T CB -1.050 67.813 68.868 -0.008 0.000 0.863 289 T HN 0.109 nan 8.240 nan 0.000 0.428 290 A N 1.237 123.851 122.820 -0.344 0.000 1.877 290 A HA -0.175 4.186 4.320 0.068 0.000 0.216 290 A C 2.334 179.577 177.584 -0.567 0.000 1.186 290 A CA 1.682 53.380 52.037 -0.566 0.000 0.620 290 A CB -0.741 17.680 19.000 -0.966 0.000 0.822 290 A HN 0.551 nan 8.150 nan 0.000 0.443 291 Q N -0.476 118.927 119.800 -0.661 0.000 2.050 291 Q HA -0.232 4.149 4.340 0.068 0.000 0.202 291 Q C 2.201 178.255 176.000 0.089 0.000 0.980 291 Q CA 1.812 57.457 55.803 -0.263 0.000 0.840 291 Q CB -0.233 28.472 28.738 -0.055 0.000 0.898 291 Q HN 0.959 nan 8.270 nan 0.000 0.424 292 E N -0.169 120.107 120.200 0.127 0.000 2.047 292 E HA -0.182 4.209 4.350 0.068 0.000 0.191 292 E C 2.019 178.682 176.600 0.104 0.000 0.987 292 E CA 1.634 58.108 56.400 0.123 0.000 0.799 292 E CB -0.529 29.298 29.700 0.212 0.000 0.752 292 E HN 0.110 nan 8.360 nan 0.000 0.449 293 T N 0.303 114.944 114.554 0.144 0.000 2.759 293 T HA -0.233 4.158 4.350 0.068 0.000 0.269 293 T C 1.329 176.143 174.700 0.189 0.000 1.042 293 T CA 1.592 63.784 62.100 0.153 0.000 1.140 293 T CB -0.724 68.247 68.868 0.171 0.000 0.864 293 T HN 0.548 nan 8.240 nan 0.000 0.455 294 W N 0.630 122.015 121.300 0.141 0.000 2.318 294 W HA -0.190 4.511 4.660 0.069 0.000 0.313 294 W C 1.560 178.034 176.519 -0.076 0.000 1.221 294 W CA 0.677 57.998 57.345 -0.040 0.000 1.266 294 W CB -0.392 29.163 29.460 0.160 0.000 1.150 294 W HN 0.285 nan 8.180 nan 0.000 0.496 295 L N 1.168 122.251 121.223 -0.233 0.000 2.141 295 L HA -0.016 4.365 4.340 0.068 0.000 0.209 295 L C 2.868 179.549 176.870 -0.314 0.000 1.094 295 L CA 2.233 56.870 54.840 -0.338 0.000 0.763 295 L CB -1.632 40.340 42.059 -0.145 0.000 0.908 295 L HN 0.062 nan 8.230 nan 0.000 0.437 296 G N -1.495 107.196 108.800 -0.182 0.000 2.394 296 G HA2 -0.131 3.870 3.960 0.068 0.000 0.215 296 G HA3 -0.131 3.870 3.960 0.068 0.000 0.215 296 G C 1.647 176.487 174.900 -0.100 0.000 1.165 296 G CA 0.828 45.881 45.100 -0.078 0.000 0.784 296 G HN 0.227 nan 8.290 nan 0.000 0.535 297 V N 1.009 120.775 119.914 -0.247 0.000 2.295 297 V HA -0.126 4.034 4.120 0.068 0.000 0.246 297 V C 2.700 178.554 176.094 -0.400 0.000 1.049 297 V CA 1.404 63.534 62.300 -0.282 0.000 1.024 297 V CB -0.480 31.148 31.823 -0.324 0.000 0.648 297 V HN 0.344 nan 8.190 nan 0.000 0.447 298 L N -0.149 120.613 121.223 -0.768 0.000 2.013 298 L HA -0.266 4.114 4.340 0.068 0.000 0.212 298 L C 2.549 179.198 176.870 -0.368 0.000 1.073 298 L CA 2.579 56.966 54.840 -0.756 0.000 0.753 298 L CB -0.677 40.751 42.059 -1.052 0.000 0.890 298 L HN 0.421 nan 8.230 nan 0.000 0.432 299 T N 0.339 114.698 114.554 -0.326 0.000 2.708 299 T HA -0.196 4.195 4.350 0.068 0.000 0.266 299 T C 1.872 176.459 174.700 -0.190 0.000 1.037 299 T CA 1.748 63.715 62.100 -0.222 0.000 1.146 299 T CB -0.256 68.484 68.868 -0.213 0.000 0.865 299 T HN 0.301 nan 8.240 nan 0.000 0.435 300 I N 0.752 121.198 120.570 -0.206 0.000 2.208 300 I HA -0.210 4.001 4.170 0.068 0.000 0.245 300 I C 2.568 178.616 176.117 -0.115 0.000 1.097 300 I CA 1.413 62.599 61.300 -0.191 0.000 1.363 300 I CB -0.461 37.430 38.000 -0.182 0.000 1.051 300 I HN 0.248 nan 8.210 nan 0.000 0.413 301 M N 0.041 119.582 119.600 -0.098 0.000 2.108 301 M HA -0.243 4.277 4.480 0.068 0.000 0.261 301 M C 2.199 178.453 176.300 -0.077 0.000 1.066 301 M CA 1.852 57.118 55.300 -0.057 0.000 1.107 301 M CB -0.474 32.099 32.600 -0.046 0.000 1.356 301 M HN 0.195 nan 8.290 nan 0.000 0.406 302 E N -0.830 119.313 120.200 -0.095 0.000 2.077 302 E HA -0.246 4.145 4.350 0.068 0.000 0.193 302 E C 1.851 178.397 176.600 -0.091 0.000 0.989 302 E CA 1.318 57.669 56.400 -0.082 0.000 0.800 302 E CB -0.112 29.541 29.700 -0.079 0.000 0.746 302 E HN 0.498 nan 8.360 nan 0.000 0.452 303 H N -0.071 118.877 119.070 -0.204 0.000 2.353 303 H HA -0.075 4.522 4.556 0.067 0.000 0.300 303 H C 1.957 177.096 175.328 -0.315 0.000 1.090 303 H CA 2.138 58.035 56.048 -0.250 0.000 1.327 303 H CB -0.162 29.406 29.762 -0.323 0.000 1.383 303 H HN 0.023 nan 8.280 nan 0.000 0.508 304 T N -0.264 114.088 114.554 -0.337 0.000 2.635 304 T HA -0.221 4.169 4.350 0.068 0.000 0.267 304 T C 2.100 176.734 174.700 -0.109 0.000 1.040 304 T CA 1.627 63.562 62.100 -0.275 0.000 1.156 304 T CB -0.876 67.947 68.868 -0.075 0.000 0.863 304 T HN 0.275 nan 8.240 nan 0.000 0.430 305 V N 1.812 121.671 119.914 -0.092 0.000 2.913 305 V HA -0.090 4.071 4.120 0.068 0.000 0.260 305 V C 1.708 177.759 176.094 -0.071 0.000 1.098 305 V CA 1.582 63.849 62.300 -0.055 0.000 1.121 305 V CB -0.540 31.250 31.823 -0.056 0.000 0.714 305 V HN 0.379 nan 8.190 nan 0.000 0.487 306 N N 0.506 119.127 118.700 -0.131 0.000 2.356 306 N HA 0.128 4.908 4.740 0.068 0.000 0.178 306 N C 0.267 175.686 175.510 -0.152 0.000 1.075 306 N CA 0.334 53.296 53.050 -0.148 0.000 0.889 306 N CB 0.173 38.547 38.487 -0.189 0.000 0.999 306 N HN 0.673 nan 8.380 nan 0.000 0.464 307 N N 0.000 118.610 118.700 -0.151 0.000 1.763 307 N HA 0.000 4.781 4.740 0.068 0.000 0.220 307 N CA 0.000 53.016 53.050 -0.056 0.000 0.885 307 N CB 0.000 38.423 38.487 -0.106 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667