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 2jgv_1_D DATA FIRST_RESID 0 DATA SEQUENCE HXILTLTLNP SVDISYPLTA LKLDDVNRVQ EVSKTAGGKG LNVTRVLAQV DATA SEQUENCE GEPVLASGFI GGELGQFIAK KLDHADIKHA FYNIKGETRN CIAILHEGQQ DATA SEQUENCE TEILEQGPEI DNQEAAGFIK HFEQLLEKVE AVAISGSLPK GLNQDYYAQI DATA SEQUENCE IERCQNKGVP VILDCSGATL QTVLENPYKP TVIKPNISEL YQLLNQPLDE DATA SEQUENCE SLESLKQAVS QPLFEGIEWI IVSLGAQGAF AKHNHTFYRV NIPTISVLNP DATA SEQUENCE VGSGDSTVAG ITSAILNHEN DHDLLKKANT LGXLNAQEAQ TGYVNLNNYD DATA SEQUENCE DLFNQIEVLE V 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.307 175.328 -0.034 0.000 0.993 0 H CA 0.000 56.034 56.048 -0.023 0.000 1.023 0 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 3 L N 5.383 126.587 121.223 -0.031 0.000 2.282 3 L HA 0.614 4.954 4.340 0.000 0.000 0.288 3 L C -0.072 176.821 176.870 0.038 0.000 1.033 3 L CA -0.196 54.649 54.840 0.008 0.000 0.807 3 L CB 1.705 43.789 42.059 0.043 0.000 1.209 3 L HN 0.764 nan 8.230 nan 0.000 0.423 4 T N 2.195 116.775 114.554 0.043 0.000 2.824 4 T HA 0.565 4.915 4.350 0.000 0.000 0.280 4 T C -0.599 174.166 174.700 0.108 0.000 0.995 4 T CA -0.771 61.365 62.100 0.060 0.000 1.009 4 T CB 1.939 70.837 68.868 0.050 0.000 0.955 4 T HN 0.268 nan 8.240 nan 0.000 0.452 5 L N 3.179 124.468 121.223 0.111 0.000 2.325 5 L HA 0.561 4.901 4.340 0.000 0.000 0.281 5 L C -0.009 176.938 176.870 0.129 0.000 1.004 5 L CA -0.188 54.741 54.840 0.148 0.000 0.823 5 L CB 1.956 44.095 42.059 0.135 0.000 1.236 5 L HN 0.964 nan 8.230 nan 0.000 0.415 6 T N 5.222 119.870 114.554 0.156 0.000 3.064 6 T HA 0.325 4.675 4.350 0.000 0.000 0.367 6 T C 1.389 176.152 174.700 0.105 0.000 1.202 6 T CA -0.365 61.819 62.100 0.140 0.000 1.133 6 T CB 0.417 69.383 68.868 0.163 0.000 1.074 6 T HN 0.376 nan 8.240 nan 0.000 0.519 7 L N 1.085 122.360 121.223 0.087 0.000 2.291 7 L HA 0.160 4.500 4.340 0.000 0.000 0.214 7 L C 1.201 178.155 176.870 0.140 0.000 1.120 7 L CA 0.685 55.566 54.840 0.067 0.000 0.799 7 L CB -0.030 42.065 42.059 0.060 0.000 0.925 7 L HN 0.391 nan 8.230 nan 0.000 0.446 8 N N 0.208 118.959 118.700 0.085 0.000 2.844 8 N HA 0.230 4.970 4.740 0.000 0.000 0.268 8 N C -2.527 173.001 175.510 0.030 0.000 1.574 8 N CA -1.769 51.306 53.050 0.042 0.000 0.838 8 N CB 0.902 39.400 38.487 0.018 0.000 1.177 8 N HN -0.055 nan 8.380 nan 0.000 0.495 9 P HA 0.230 nan 4.420 nan 0.000 0.276 9 P C -0.607 176.681 177.300 -0.020 0.000 1.261 9 P CA -0.315 62.785 63.100 -0.001 0.000 0.800 9 P CB 1.286 32.956 31.700 -0.051 0.000 1.066 10 S N -0.513 115.180 115.700 -0.012 0.000 2.536 10 S HA 0.349 4.819 4.470 0.000 0.000 0.271 10 S C -1.101 173.492 174.600 -0.012 0.000 1.134 10 S CA -0.701 57.487 58.200 -0.019 0.000 0.897 10 S CB 0.899 64.093 63.200 -0.011 0.000 1.094 10 S HN 0.125 nan 8.310 nan 0.000 0.473 11 V N 4.761 124.651 119.914 -0.039 0.000 2.387 11 V HA 0.287 4.407 4.120 0.000 0.000 0.260 11 V C -0.393 175.657 176.094 -0.073 0.000 1.054 11 V CA -0.313 61.955 62.300 -0.054 0.000 0.967 11 V CB 0.490 32.196 31.823 -0.196 0.000 1.036 11 V HN 0.749 nan 8.190 nan 0.000 0.481 12 D N 5.098 125.477 120.400 -0.035 0.000 2.225 12 D HA 0.512 5.152 4.640 0.000 0.000 0.248 12 D C -0.146 176.094 176.300 -0.100 0.000 1.096 12 D CA 0.045 54.015 54.000 -0.050 0.000 0.863 12 D CB 1.846 42.635 40.800 -0.018 0.000 1.156 12 D HN 0.355 nan 8.370 nan 0.000 0.450 13 I N 1.012 121.489 120.570 -0.156 0.000 2.406 13 I HA 0.188 4.358 4.170 0.000 0.000 0.290 13 I C 0.116 176.000 176.117 -0.387 0.000 0.999 13 I CA -0.709 60.405 61.300 -0.310 0.000 1.124 13 I CB 1.878 39.634 38.000 -0.406 0.000 1.289 13 I HN 0.099 nan 8.210 nan 0.000 0.441 14 S N 5.993 121.460 115.700 -0.388 0.000 2.437 14 S HA 0.530 5.000 4.470 0.000 0.000 0.305 14 S C -1.120 173.280 174.600 -0.332 0.000 1.109 14 S CA -0.303 57.741 58.200 -0.260 0.000 1.099 14 S CB 0.340 63.475 63.200 -0.109 0.000 1.004 14 S HN 0.424 nan 8.310 nan 0.000 0.475 15 Y N 5.638 125.948 120.300 0.017 0.000 2.842 15 Y HA 0.349 4.899 4.550 0.000 0.000 0.334 15 Y C -2.137 173.781 175.900 0.030 0.000 1.019 15 Y CA -2.256 55.853 58.100 0.014 0.000 1.258 15 Y CB 1.443 39.905 38.460 0.002 0.000 1.106 15 Y HN 0.533 nan 8.280 nan 0.000 0.545 16 P HA 0.184 nan 4.420 nan 0.000 0.282 16 P C -0.700 176.668 177.300 0.113 0.000 1.274 16 P CA 0.206 63.377 63.100 0.118 0.000 0.770 16 P CB 1.330 33.075 31.700 0.075 0.000 0.867 17 L N 2.840 124.131 121.223 0.112 0.000 2.342 17 L HA 0.378 4.718 4.340 0.000 0.000 0.271 17 L C 2.079 178.996 176.870 0.078 0.000 1.008 17 L CA -0.640 54.247 54.840 0.078 0.000 0.818 17 L CB 1.801 43.890 42.059 0.050 0.000 1.296 17 L HN 0.296 nan 8.230 nan 0.000 0.427 18 T N -1.125 113.460 114.554 0.052 0.000 2.777 18 T HA 0.102 4.452 4.350 0.000 0.000 0.266 18 T C 0.585 175.320 174.700 0.059 0.000 1.040 18 T CA 0.780 62.908 62.100 0.048 0.000 1.141 18 T CB 0.074 68.960 68.868 0.031 0.000 0.868 18 T HN 0.645 nan 8.240 nan 0.000 0.444 19 A N 0.555 123.407 122.820 0.052 0.000 2.547 19 A HA 0.648 4.968 4.320 0.000 0.000 0.297 19 A C -1.180 176.414 177.584 0.017 0.000 1.056 19 A CA -0.895 51.178 52.037 0.061 0.000 0.688 19 A CB 1.360 20.384 19.000 0.041 0.000 1.282 19 A HN 0.389 nan 8.150 nan 0.000 0.400 20 L N 2.200 123.415 121.223 -0.012 0.000 2.260 20 L HA 0.441 4.781 4.340 0.000 0.000 0.289 20 L C -0.635 176.180 176.870 -0.091 0.000 1.057 20 L CA -0.046 54.705 54.840 -0.149 0.000 0.811 20 L CB 0.585 42.353 42.059 -0.485 0.000 1.184 20 L HN 0.747 nan 8.230 nan 0.000 0.429 21 K N 7.011 127.363 120.400 -0.080 0.000 2.264 21 K HA 0.415 4.735 4.320 0.000 0.000 0.277 21 K C -0.499 176.061 176.600 -0.067 0.000 1.067 21 K CA -0.561 55.692 56.287 -0.056 0.000 0.900 21 K CB 1.458 33.933 32.500 -0.043 0.000 1.124 21 K HN 0.599 nan 8.250 nan 0.000 0.469 22 L N 2.517 123.706 121.223 -0.055 0.000 2.426 22 L HA 0.001 4.341 4.340 0.000 0.000 0.271 22 L C 0.720 177.565 176.870 -0.042 0.000 1.169 22 L CA 0.210 55.018 54.840 -0.052 0.000 0.836 22 L CB 0.096 42.132 42.059 -0.038 0.000 1.112 22 L HN 0.790 nan 8.230 nan 0.000 0.465 23 D N 0.347 120.721 120.400 -0.043 0.000 2.945 23 D HA -0.206 4.434 4.640 0.000 0.000 0.225 23 D C -0.470 175.808 176.300 -0.037 0.000 1.158 23 D CA 1.151 55.129 54.000 -0.036 0.000 0.805 23 D CB -0.391 40.393 40.800 -0.027 0.000 1.098 23 D HN 0.702 nan 8.370 nan 0.000 0.426 24 D N -2.022 118.351 120.400 -0.045 0.000 2.652 24 D HA 0.481 5.121 4.640 0.000 0.000 0.285 24 D C -0.790 175.477 176.300 -0.055 0.000 1.173 24 D CA -0.534 53.440 54.000 -0.043 0.000 0.981 24 D CB 1.762 42.539 40.800 -0.038 0.000 1.440 24 D HN -0.126 nan 8.370 nan 0.000 0.485 25 V N 2.367 122.250 119.914 -0.051 0.000 2.488 25 V HA 0.333 4.453 4.120 0.000 0.000 0.277 25 V C -0.055 175.999 176.094 -0.067 0.000 1.046 25 V CA -0.333 61.931 62.300 -0.060 0.000 0.986 25 V CB 0.768 32.563 31.823 -0.047 0.000 0.989 25 V HN 0.362 nan 8.190 nan 0.000 0.475 26 N N 5.771 124.416 118.700 -0.092 0.000 2.443 26 N HA 0.437 5.177 4.740 0.000 0.000 0.269 26 N C -0.707 174.745 175.510 -0.097 0.000 0.985 26 N CA -0.657 52.337 53.050 -0.094 0.000 0.921 26 N CB 2.118 40.531 38.487 -0.123 0.000 1.195 26 N HN 0.541 nan 8.380 nan 0.000 0.492 27 R N 0.912 121.376 120.500 -0.060 0.000 2.368 27 R HA 0.531 4.871 4.340 0.000 0.000 0.302 27 R C -0.042 176.244 176.300 -0.023 0.000 1.002 27 R CA -0.791 55.282 56.100 -0.044 0.000 0.929 27 R CB 1.613 31.897 30.300 -0.025 0.000 1.073 27 R HN 0.344 nan 8.270 nan 0.000 0.464 28 V N -0.572 119.338 119.914 -0.006 0.000 2.914 28 V HA 0.406 4.526 4.120 0.000 0.000 0.314 28 V C 0.012 176.136 176.094 0.050 0.000 1.084 28 V CA -0.946 61.379 62.300 0.042 0.000 0.963 28 V CB 2.095 33.987 31.823 0.114 0.000 1.025 28 V HN 0.748 nan 8.190 nan 0.000 0.432 29 Q N 0.637 120.469 119.800 0.053 0.000 3.050 29 Q HA 0.343 4.683 4.340 0.000 0.000 0.259 29 Q C 0.178 176.210 176.000 0.052 0.000 1.161 29 Q CA -0.426 55.402 55.803 0.042 0.000 0.334 29 Q CB 0.209 28.965 28.738 0.030 0.000 5.720 29 Q HN 0.898 nan 8.270 nan 0.000 0.324 30 E N 1.011 121.235 120.200 0.039 0.000 2.413 30 E HA 0.181 4.531 4.350 0.000 0.000 0.263 30 E C -1.450 175.173 176.600 0.037 0.000 1.015 30 E CA -0.228 56.193 56.400 0.035 0.000 0.916 30 E CB 0.960 30.672 29.700 0.021 0.000 0.947 30 E HN 0.192 nan 8.360 nan 0.000 0.440 31 V N 2.819 122.749 119.914 0.027 0.000 2.876 31 V HA 0.429 4.549 4.120 0.000 0.000 0.312 31 V C -0.945 175.125 176.094 -0.039 0.000 1.085 31 V CA -0.584 61.711 62.300 -0.008 0.000 0.945 31 V CB 2.230 34.050 31.823 -0.004 0.000 1.017 31 V HN 0.637 nan 8.190 nan 0.000 0.428 32 S N 4.915 120.570 115.700 -0.076 0.000 2.452 32 S HA 0.552 5.022 4.470 0.000 0.000 0.284 32 S C -0.517 174.042 174.600 -0.069 0.000 1.171 32 S CA -0.529 57.638 58.200 -0.055 0.000 1.064 32 S CB 0.032 63.199 63.200 -0.055 0.000 0.967 32 S HN 0.747 nan 8.310 nan 0.000 0.484 33 K N 3.681 124.088 120.400 0.011 0.000 2.450 33 K HA 0.398 4.718 4.320 0.000 0.000 0.257 33 K C -0.505 176.204 176.600 0.182 0.000 0.953 33 K CA -0.689 55.620 56.287 0.036 0.000 0.844 33 K CB 1.725 34.227 32.500 0.003 0.000 1.103 33 K HN 0.703 nan 8.250 nan 0.000 0.429 34 T N -1.726 112.904 114.554 0.127 0.000 2.924 34 T HA 0.572 4.922 4.350 0.000 0.000 0.291 34 T C -0.002 174.793 174.700 0.159 0.000 1.045 34 T CA -1.073 61.109 62.100 0.137 0.000 1.015 34 T CB 1.764 70.672 68.868 0.067 0.000 1.103 34 T HN 0.468 nan 8.240 nan 0.000 0.496 35 A N 1.185 124.079 122.820 0.123 0.000 2.473 35 A HA 0.627 4.947 4.320 0.000 0.000 0.282 35 A C 0.844 178.472 177.584 0.074 0.000 1.163 35 A CA 0.204 52.297 52.037 0.094 0.000 0.827 35 A CB -1.033 18.001 19.000 0.056 0.000 1.098 35 A HN 1.291 nan 8.150 nan 0.000 0.515 36 G N 0.872 109.708 108.800 0.060 0.000 3.259 36 G HA2 0.806 4.766 3.960 0.000 0.000 0.178 36 G HA3 0.806 4.766 3.960 0.000 0.000 0.178 36 G C 0.333 175.257 174.900 0.040 0.000 1.129 36 G CA -0.098 45.031 45.100 0.048 0.000 0.816 36 G HN 2.206 nan 8.290 nan 0.000 0.634 37 G N -1.039 107.780 108.800 0.032 0.000 2.733 37 G HA2 -0.133 3.827 3.960 0.000 0.000 0.686 37 G HA3 -0.133 3.827 3.960 0.000 0.000 0.686 37 G C 0.550 175.477 174.900 0.045 0.000 1.373 37 G CA 0.447 45.569 45.100 0.036 0.000 0.838 37 G HN 0.756 nan 8.290 nan 0.000 0.588 38 K N 0.797 121.224 120.400 0.045 0.000 2.032 38 K HA -0.071 4.249 4.320 0.000 0.000 0.209 38 K C 2.854 179.482 176.600 0.047 0.000 1.048 38 K CA 1.913 58.225 56.287 0.042 0.000 0.927 38 K CB -0.288 32.235 32.500 0.038 0.000 0.712 38 K HN 0.803 nan 8.250 nan 0.000 0.441 39 G N 1.003 109.838 108.800 0.059 0.000 2.432 39 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 39 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 39 G C 1.406 176.355 174.900 0.081 0.000 1.135 39 G CA 0.556 45.697 45.100 0.068 0.000 0.767 39 G HN 0.110 nan 8.290 nan 0.000 0.550 40 L N 0.179 121.456 121.223 0.090 0.000 2.341 40 L HA 0.073 4.413 4.340 0.000 0.000 0.214 40 L C 2.486 179.400 176.870 0.074 0.000 1.115 40 L CA 0.050 54.950 54.840 0.099 0.000 0.820 40 L CB -0.234 41.892 42.059 0.111 0.000 0.944 40 L HN 0.081 nan 8.230 nan 0.000 0.452 41 N N 0.181 118.918 118.700 0.061 0.000 2.058 41 N HA -0.154 4.586 4.740 0.000 0.000 0.191 41 N C 1.949 177.484 175.510 0.042 0.000 1.037 41 N CA 1.341 54.423 53.050 0.053 0.000 0.848 41 N CB -0.626 37.889 38.487 0.046 0.000 1.021 41 N HN 0.037 nan 8.380 nan 0.000 0.422 42 V N 1.463 121.397 119.914 0.033 0.000 2.250 42 V HA -0.302 3.818 4.120 0.000 0.000 0.250 42 V C 2.298 178.404 176.094 0.019 0.000 1.060 42 V CA 2.227 64.538 62.300 0.017 0.000 1.030 42 V CB -1.266 30.564 31.823 0.011 0.000 0.643 42 V HN 0.382 nan 8.190 nan 0.000 0.445 43 T N -0.406 114.170 114.554 0.037 0.000 2.684 43 T HA -0.239 4.111 4.350 0.000 0.000 0.267 43 T C 2.046 176.766 174.700 0.034 0.000 1.036 43 T CA 1.920 64.043 62.100 0.038 0.000 1.148 43 T CB -0.298 68.611 68.868 0.067 0.000 0.863 43 T HN 0.448 nan 8.240 nan 0.000 0.436 44 R N 0.280 120.808 120.500 0.047 0.000 2.096 44 R HA -0.011 4.329 4.340 0.000 0.000 0.235 44 R C 2.514 178.831 176.300 0.029 0.000 1.127 44 R CA 0.854 56.984 56.100 0.050 0.000 0.968 44 R CB -0.593 29.750 30.300 0.072 0.000 0.861 44 R HN 0.240 nan 8.270 nan 0.000 0.440 45 V N 1.251 121.175 119.914 0.016 0.000 2.358 45 V HA -0.194 3.926 4.120 0.000 0.000 0.246 45 V C 2.235 178.309 176.094 -0.032 0.000 1.047 45 V CA 1.535 63.826 62.300 -0.014 0.000 1.035 45 V CB -0.400 31.416 31.823 -0.013 0.000 0.658 45 V HN 0.267 nan 8.190 nan 0.000 0.452 46 L N 0.211 121.419 121.223 -0.026 0.000 2.079 46 L HA -0.188 4.152 4.340 0.000 0.000 0.210 46 L C 2.695 179.543 176.870 -0.038 0.000 1.081 46 L CA 1.590 56.407 54.840 -0.040 0.000 0.752 46 L CB -0.730 41.307 42.059 -0.037 0.000 0.896 46 L HN 0.374 nan 8.230 nan 0.000 0.433 47 A N -0.815 121.994 122.820 -0.019 0.000 1.898 47 A HA -0.223 4.097 4.320 0.000 0.000 0.216 47 A C 2.230 179.801 177.584 -0.022 0.000 1.181 47 A CA 1.311 53.341 52.037 -0.012 0.000 0.620 47 A CB -0.390 18.617 19.000 0.012 0.000 0.819 47 A HN 0.441 nan 8.150 nan 0.000 0.442 48 Q N -0.302 119.481 119.800 -0.028 0.000 2.050 48 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 48 Q C 2.287 178.238 176.000 -0.080 0.000 0.980 48 Q CA 2.224 57.996 55.803 -0.052 0.000 0.840 48 Q CB -0.504 28.184 28.738 -0.083 0.000 0.898 48 Q HN 0.759 nan 8.270 nan 0.000 0.424 49 V N -3.464 116.393 119.914 -0.095 0.000 2.427 49 V HA 0.065 4.185 4.120 0.000 0.000 0.248 49 V C 1.348 177.378 176.094 -0.105 0.000 1.051 49 V CA 1.815 64.037 62.300 -0.129 0.000 1.048 49 V CB -0.500 31.231 31.823 -0.153 0.000 0.666 49 V HN 0.504 nan 8.190 nan 0.000 0.456 50 G N -0.696 108.060 108.800 -0.073 0.000 2.198 50 G HA2 -0.146 3.814 3.960 0.000 0.000 0.156 50 G HA3 -0.146 3.814 3.960 0.000 0.000 0.156 50 G C -0.154 174.721 174.900 -0.042 0.000 1.012 50 G CA 0.050 45.117 45.100 -0.054 0.000 0.692 50 G HN 0.633 nan 8.290 nan 0.000 0.492 51 E N 0.991 121.161 120.200 -0.050 0.000 2.349 51 E HA 0.459 4.809 4.350 0.000 0.000 0.265 51 E C -2.254 174.319 176.600 -0.045 0.000 1.064 51 E CA -1.761 54.611 56.400 -0.046 0.000 0.886 51 E CB 1.065 30.723 29.700 -0.071 0.000 1.036 51 E HN 0.058 nan 8.360 nan 0.000 0.413 52 P HA -0.015 nan 4.420 nan 0.000 0.265 52 P C -1.304 175.954 177.300 -0.071 0.000 1.222 52 P CA 0.251 63.322 63.100 -0.047 0.000 0.767 52 P CB 0.412 32.089 31.700 -0.038 0.000 0.801 53 V N 5.755 125.638 119.914 -0.051 0.000 2.808 53 V HA 0.641 4.761 4.120 0.000 0.000 0.308 53 V C -1.579 174.490 176.094 -0.041 0.000 1.099 53 V CA -0.975 61.297 62.300 -0.047 0.000 0.920 53 V CB 2.251 34.053 31.823 -0.035 0.000 1.014 53 V HN 0.288 nan 8.190 nan 0.000 0.425 54 L N 6.354 127.549 121.223 -0.046 0.000 2.381 54 L HA 0.971 5.311 4.340 0.000 0.000 0.274 54 L C -0.124 176.715 176.870 -0.052 0.000 0.988 54 L CA 0.028 54.833 54.840 -0.058 0.000 0.824 54 L CB 1.686 43.700 42.059 -0.075 0.000 1.263 54 L HN 0.883 nan 8.230 nan 0.000 0.410 55 A N 3.545 126.315 122.820 -0.083 0.000 2.290 55 A HA 0.826 5.147 4.320 0.000 0.000 0.310 55 A C -0.256 177.164 177.584 -0.272 0.000 1.202 55 A CA -0.205 51.771 52.037 -0.101 0.000 0.837 55 A CB 1.105 20.082 19.000 -0.038 0.000 1.139 55 A HN 0.752 nan 8.150 nan 0.000 0.509 56 S N 0.397 116.073 115.700 -0.040 0.000 2.732 56 S HA 0.957 5.427 4.470 0.000 0.000 0.293 56 S C 0.011 174.843 174.600 0.387 0.000 1.159 56 S CA 0.354 58.610 58.200 0.093 0.000 0.847 56 S CB 1.689 65.038 63.200 0.247 0.000 1.169 56 S HN 2.485 nan 8.310 nan 0.000 0.501 57 G N 0.442 109.529 108.800 0.479 0.000 2.320 57 G HA2 0.219 4.179 3.960 0.000 0.000 0.274 57 G HA3 0.219 4.179 3.960 0.000 0.000 0.274 57 G C -2.066 172.839 174.900 0.008 0.000 1.324 57 G CA -0.844 44.305 45.100 0.082 0.000 0.957 57 G HN 0.548 nan 8.290 nan 0.000 0.481 58 F N 0.914 120.893 119.950 0.049 0.000 2.421 58 F HA 0.798 5.325 4.527 0.000 0.000 0.337 58 F C 0.980 176.741 175.800 -0.065 0.000 1.105 58 F CA -0.523 57.500 58.000 0.039 0.000 1.049 58 F CB 1.671 40.622 39.000 -0.081 0.000 1.139 58 F HN 0.613 nan 8.300 nan 0.000 0.479 59 I N -0.199 120.449 120.570 0.129 0.000 2.969 59 I HA 1.067 5.237 4.170 0.000 0.000 0.307 59 I C -0.512 175.614 176.117 0.015 0.000 1.149 59 I CA -0.898 60.360 61.300 -0.070 0.000 1.008 59 I CB 2.487 40.275 38.000 -0.354 0.000 1.232 59 I HN 0.649 nan 8.210 nan 0.000 0.435 60 G N 1.129 109.914 108.800 -0.025 0.000 2.703 60 G HA2 0.685 4.645 3.960 0.000 0.000 0.294 60 G HA3 0.685 4.645 3.960 0.000 0.000 0.294 60 G C -0.439 174.448 174.900 -0.021 0.000 1.451 60 G CA -0.224 44.873 45.100 -0.006 0.000 0.869 60 G HN 1.633 nan 8.290 nan 0.000 0.516 61 G N 0.490 109.283 108.800 -0.011 0.000 2.693 61 G HA2 -0.102 3.858 3.960 0.000 0.000 0.226 61 G HA3 -0.102 3.858 3.960 0.000 0.000 0.226 61 G C 0.665 175.561 174.900 -0.006 0.000 1.354 61 G CA 0.692 45.785 45.100 -0.011 0.000 0.873 61 G HN 0.948 nan 8.290 nan 0.000 0.562 62 E N -0.285 119.912 120.200 -0.004 0.000 2.106 62 E HA 0.049 4.399 4.350 0.000 0.000 0.192 62 E C 2.716 179.332 176.600 0.027 0.000 0.984 62 E CA 1.434 57.841 56.400 0.012 0.000 0.806 62 E CB -0.116 29.588 29.700 0.006 0.000 0.750 62 E HN 0.468 nan 8.360 nan 0.000 0.458 63 L N -0.157 121.061 121.223 -0.009 0.000 2.217 63 L HA 0.001 4.341 4.340 0.000 0.000 0.211 63 L C 2.325 179.205 176.870 0.017 0.000 1.107 63 L CA 0.885 55.718 54.840 -0.011 0.000 0.783 63 L CB -0.583 41.431 42.059 -0.075 0.000 0.919 63 L HN 0.266 nan 8.230 nan 0.000 0.442 64 G N -0.417 108.366 108.800 -0.028 0.000 2.418 64 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 64 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 64 G C 1.476 176.340 174.900 -0.059 0.000 1.158 64 G CA 0.306 45.355 45.100 -0.085 0.000 0.771 64 G HN 0.385 nan 8.290 nan 0.000 0.545 65 Q N -0.831 118.968 119.800 -0.001 0.000 2.124 65 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 65 Q C 2.200 178.209 176.000 0.014 0.000 0.977 65 Q CA 1.053 56.861 55.803 0.008 0.000 0.850 65 Q CB -0.266 28.488 28.738 0.028 0.000 0.901 65 Q HN 0.550 nan 8.270 nan 0.000 0.429 66 F N 1.161 121.060 119.950 -0.085 0.000 2.134 66 F HA -0.186 4.341 4.527 0.000 0.000 0.299 66 F C 1.863 177.595 175.800 -0.113 0.000 1.097 66 F CA 1.162 59.109 58.000 -0.088 0.000 1.264 66 F CB 0.032 38.990 39.000 -0.069 0.000 1.001 66 F HN -0.045 nan 8.300 nan 0.000 0.479 67 I N 0.062 120.674 120.570 0.071 0.000 2.179 67 I HA -0.303 3.867 4.170 0.000 0.000 0.242 67 I C 2.720 178.739 176.117 -0.165 0.000 1.088 67 I CA 1.150 62.419 61.300 -0.051 0.000 1.357 67 I CB -0.941 36.998 38.000 -0.102 0.000 1.051 67 I HN 0.229 nan 8.210 nan 0.000 0.409 68 A N 0.654 123.361 122.820 -0.189 0.000 1.908 68 A HA -0.266 4.054 4.320 0.000 0.000 0.218 68 A C 2.419 179.875 177.584 -0.212 0.000 1.181 68 A CA 1.768 53.655 52.037 -0.251 0.000 0.627 68 A CB -0.546 18.375 19.000 -0.131 0.000 0.818 68 A HN 0.259 nan 8.150 nan 0.000 0.445 69 K N -0.249 119.994 120.400 -0.262 0.000 2.009 69 K HA -0.203 4.117 4.320 0.000 0.000 0.210 69 K C 2.018 178.237 176.600 -0.635 0.000 1.049 69 K CA 2.006 58.030 56.287 -0.439 0.000 0.929 69 K CB -0.273 31.947 32.500 -0.466 0.000 0.714 69 K HN 0.250 nan 8.250 nan 0.000 0.440 70 K N 0.947 121.018 120.400 -0.549 0.000 2.113 70 K HA -0.081 4.239 4.320 0.000 0.000 0.208 70 K C 2.082 178.581 176.600 -0.167 0.000 1.047 70 K CA 1.221 57.279 56.287 -0.382 0.000 0.928 70 K CB -0.264 32.042 32.500 -0.323 0.000 0.716 70 K HN 0.180 nan 8.250 nan 0.000 0.446 71 L N 0.221 121.376 121.223 -0.113 0.000 2.072 71 L HA -0.164 4.176 4.340 0.000 0.000 0.205 71 L C 1.694 178.607 176.870 0.072 0.000 1.079 71 L CA 1.061 55.910 54.840 0.016 0.000 0.752 71 L CB -0.506 41.590 42.059 0.061 0.000 0.906 71 L HN 0.140 nan 8.230 nan 0.000 0.436 72 D N -0.335 120.096 120.400 0.053 0.000 2.158 72 D HA -0.208 4.432 4.640 0.000 0.000 0.197 72 D C 2.025 178.415 176.300 0.150 0.000 0.995 72 D CA 1.507 55.574 54.000 0.111 0.000 0.846 72 D CB -0.321 40.533 40.800 0.089 0.000 0.941 72 D HN 0.509 nan 8.370 nan 0.000 0.456 73 H N -0.387 118.686 119.070 0.006 0.000 2.457 73 H HA 0.133 4.689 4.556 0.000 0.000 0.294 73 H C 1.430 176.760 175.328 0.003 0.000 1.064 73 H CA 0.681 56.724 56.048 -0.008 0.000 1.330 73 H CB 0.339 30.078 29.762 -0.039 0.000 1.395 73 H HN 0.083 nan 8.280 nan 0.000 0.541 74 A N 0.391 123.291 122.820 0.133 0.000 2.387 74 A HA 0.059 4.379 4.320 0.000 0.000 0.234 74 A C 0.320 177.945 177.584 0.068 0.000 1.253 74 A CA 0.327 52.415 52.037 0.086 0.000 0.894 74 A CB 0.269 19.314 19.000 0.075 0.000 0.963 74 A HN 0.423 nan 8.150 nan 0.000 0.508 75 D N -1.151 119.294 120.400 0.076 0.000 2.945 75 D HA -0.145 4.495 4.640 0.000 0.000 0.225 75 D C -0.392 175.938 176.300 0.050 0.000 1.158 75 D CA 0.737 54.770 54.000 0.056 0.000 0.805 75 D CB -1.670 39.151 40.800 0.034 0.000 1.098 75 D HN 0.542 nan 8.370 nan 0.000 0.426 76 I N 0.836 121.453 120.570 0.078 0.000 2.325 76 I HA 0.127 4.297 4.170 0.000 0.000 0.291 76 I C 1.114 177.292 176.117 0.102 0.000 1.019 76 I CA -0.518 60.829 61.300 0.077 0.000 1.302 76 I CB 0.983 39.035 38.000 0.086 0.000 1.401 76 I HN -0.138 nan 8.210 nan 0.000 0.485 77 K N 5.522 125.935 120.400 0.021 0.000 2.326 77 K HA 0.306 4.626 4.320 0.000 0.000 0.275 77 K C -0.689 175.879 176.600 -0.053 0.000 1.018 77 K CA -0.191 56.056 56.287 -0.066 0.000 0.962 77 K CB 0.592 33.041 32.500 -0.085 0.000 0.953 77 K HN 0.650 nan 8.250 nan 0.000 0.475 78 H N -1.967 117.015 119.070 -0.147 0.000 2.996 78 H HA 0.603 5.159 4.556 0.000 0.000 0.368 78 H C -1.603 173.559 175.328 -0.277 0.000 1.185 78 H CA -1.212 54.628 56.048 -0.346 0.000 1.160 78 H CB 1.735 31.196 29.762 -0.502 0.000 1.820 78 H HN 0.492 nan 8.280 nan 0.000 0.547 79 A N 3.056 125.736 122.820 -0.235 0.000 3.216 79 A HA 0.414 4.734 4.320 0.000 0.000 0.321 79 A C -1.296 176.381 177.584 0.156 0.000 1.042 79 A CA -0.584 51.459 52.037 0.009 0.000 0.838 79 A CB -0.621 18.434 19.000 0.092 0.000 1.136 79 A HN 0.507 nan 8.150 nan 0.000 0.483 80 F N -0.051 120.086 119.950 0.312 0.000 2.410 80 F HA 0.302 4.829 4.527 0.000 0.000 0.334 80 F C 0.442 176.367 175.800 0.209 0.000 1.134 80 F CA -0.038 58.127 58.000 0.275 0.000 1.227 80 F CB 0.677 39.794 39.000 0.195 0.000 1.194 80 F HN 0.530 nan 8.300 nan 0.000 0.571 81 Y N 2.422 122.940 120.300 0.363 0.000 2.341 81 Y HA 0.268 4.818 4.550 0.000 0.000 0.340 81 Y C -0.296 175.773 175.900 0.281 0.000 0.997 81 Y CA -0.834 57.400 58.100 0.224 0.000 1.149 81 Y CB 0.346 39.022 38.460 0.359 0.000 1.171 81 Y HN 0.520 nan 8.280 nan 0.000 0.494 82 N N 6.158 124.877 118.700 0.032 0.000 2.488 82 N HA 0.331 5.071 4.740 0.000 0.000 0.274 82 N C -0.795 174.824 175.510 0.181 0.000 1.111 82 N CA -0.234 52.877 53.050 0.101 0.000 0.974 82 N CB 0.606 39.092 38.487 -0.003 0.000 1.089 82 N HN 0.649 nan 8.380 nan 0.000 0.465 83 I N -1.077 119.613 120.570 0.199 0.000 2.982 83 I HA 0.500 4.670 4.170 0.000 0.000 0.312 83 I C 0.448 176.600 176.117 0.058 0.000 1.041 83 I CA -0.880 60.514 61.300 0.156 0.000 1.053 83 I CB 1.986 40.036 38.000 0.083 0.000 1.248 83 I HN 0.268 nan 8.210 nan 0.000 0.471 84 K N 1.792 122.209 120.400 0.028 0.000 2.305 84 K HA 0.222 4.542 4.320 0.000 0.000 0.199 84 K C 1.066 177.657 176.600 -0.015 0.000 1.047 84 K CA 0.598 56.889 56.287 0.006 0.000 0.976 84 K CB -0.068 32.434 32.500 0.003 0.000 0.765 84 K HN 0.838 nan 8.250 nan 0.000 0.474 85 G N 0.719 109.498 108.800 -0.035 0.000 2.611 85 G HA2 0.088 4.048 3.960 0.000 0.000 0.273 85 G HA3 0.088 4.048 3.960 0.000 0.000 0.273 85 G C -0.792 174.085 174.900 -0.039 0.000 1.305 85 G CA -0.435 44.635 45.100 -0.050 0.000 1.010 85 G HN 0.081 nan 8.290 nan 0.000 0.509 86 E N -0.702 119.471 120.200 -0.046 0.000 2.187 86 E HA 0.301 4.651 4.350 0.000 0.000 0.268 86 E C -0.414 176.156 176.600 -0.049 0.000 0.896 86 E CA -0.405 55.971 56.400 -0.041 0.000 0.766 86 E CB 1.653 31.330 29.700 -0.039 0.000 1.142 86 E HN 0.310 nan 8.360 nan 0.000 0.408 87 T N 2.924 117.448 114.554 -0.050 0.000 2.940 87 T HA 0.033 4.383 4.350 0.000 0.000 0.309 87 T C 0.499 175.164 174.700 -0.058 0.000 1.056 87 T CA 0.075 62.140 62.100 -0.058 0.000 1.137 87 T CB 0.235 69.058 68.868 -0.074 0.000 0.976 87 T HN 0.418 nan 8.240 nan 0.000 0.547 88 R N 2.479 122.946 120.500 -0.054 0.000 2.546 88 R HA 0.412 4.752 4.340 0.000 0.000 0.266 88 R C -0.508 175.757 176.300 -0.059 0.000 1.086 88 R CA -0.756 55.313 56.100 -0.051 0.000 1.160 88 R CB 0.518 30.794 30.300 -0.041 0.000 1.138 88 R HN 0.512 nan 8.270 nan 0.000 0.567 89 N N -1.061 117.605 118.700 -0.057 0.000 2.472 89 N HA 0.405 5.145 4.740 0.000 0.000 0.289 89 N C -1.323 174.165 175.510 -0.036 0.000 1.156 89 N CA -0.476 52.538 53.050 -0.061 0.000 0.940 89 N CB 1.803 40.252 38.487 -0.064 0.000 1.200 89 N HN 0.449 nan 8.380 nan 0.000 0.511 90 C N 1.078 120.358 119.300 -0.033 0.000 2.802 90 C HA 0.619 5.079 4.460 0.000 0.000 0.307 90 C C -0.761 174.219 174.990 -0.015 0.000 1.222 90 C CA -0.616 58.394 59.018 -0.014 0.000 1.580 90 C CB 0.697 28.433 27.740 -0.006 0.000 2.119 90 C HN 0.587 nan 8.230 nan 0.000 0.479 91 I N 1.924 122.502 120.570 0.014 0.000 2.569 91 I HA 0.704 4.874 4.170 0.000 0.000 0.296 91 I C 0.078 176.225 176.117 0.050 0.000 1.028 91 I CA -0.045 61.277 61.300 0.036 0.000 1.082 91 I CB 1.741 39.818 38.000 0.128 0.000 1.264 91 I HN 0.791 nan 8.210 nan 0.000 0.429 92 A N 6.911 129.757 122.820 0.044 0.000 2.335 92 A HA 0.826 5.146 4.320 0.000 0.000 0.304 92 A C -0.858 176.807 177.584 0.135 0.000 1.118 92 A CA -0.387 51.694 52.037 0.073 0.000 0.757 92 A CB 0.520 19.543 19.000 0.039 0.000 1.188 92 A HN 0.593 nan 8.150 nan 0.000 0.460 93 I N 3.316 123.991 120.570 0.175 0.000 2.312 93 I HA 0.285 4.455 4.170 0.000 0.000 0.290 93 I C -0.642 175.643 176.117 0.280 0.000 1.008 93 I CA -0.199 61.233 61.300 0.220 0.000 1.226 93 I CB 1.295 39.372 38.000 0.130 0.000 1.371 93 I HN 0.477 nan 8.210 nan 0.000 0.468 94 L N 7.726 129.088 121.223 0.232 0.000 2.276 94 L HA 0.477 4.817 4.340 0.000 0.000 0.286 94 L C -0.786 176.217 176.870 0.222 0.000 1.024 94 L CA -0.633 54.313 54.840 0.177 0.000 0.826 94 L CB 0.394 42.512 42.059 0.098 0.000 1.211 94 L HN 0.722 nan 8.230 nan 0.000 0.422 95 H N 0.102 119.192 119.070 0.033 0.000 3.096 95 H HA 0.309 4.865 4.556 0.000 0.000 0.335 95 H C -0.749 174.590 175.328 0.019 0.000 0.990 95 H CA -0.938 55.126 56.048 0.025 0.000 1.393 95 H CB 1.012 30.787 29.762 0.022 0.000 1.742 95 H HN 0.592 nan 8.280 nan 0.000 0.501 96 E N 2.652 122.862 120.200 0.017 0.000 2.269 96 E HA -0.300 4.050 4.350 0.000 0.000 0.223 96 E C 1.108 177.656 176.600 -0.086 0.000 1.244 96 E CA 1.002 57.390 56.400 -0.021 0.000 0.713 96 E CB -1.403 28.305 29.700 0.014 0.000 1.178 96 E HN 1.302 nan 8.360 nan 0.000 0.370 97 G N -0.389 108.361 108.800 -0.085 0.000 2.253 97 G HA2 -0.381 3.579 3.960 0.000 0.000 0.251 97 G HA3 -0.381 3.579 3.960 0.000 0.000 0.251 97 G C 0.292 175.110 174.900 -0.137 0.000 0.998 97 G CA 0.683 45.732 45.100 -0.085 0.000 0.621 97 G HN 0.384 nan 8.290 nan 0.000 0.524 98 Q N -0.193 119.435 119.800 -0.287 0.000 2.256 98 Q HA 0.618 4.958 4.340 0.000 0.000 0.232 98 Q C 0.083 175.929 176.000 -0.257 0.000 0.965 98 Q CA -0.166 55.421 55.803 -0.361 0.000 0.908 98 Q CB 0.981 29.323 28.738 -0.659 0.000 1.209 98 Q HN 0.371 nan 8.270 nan 0.000 0.489 99 Q N 1.069 120.805 119.800 -0.106 0.000 2.589 99 Q HA 0.252 4.592 4.340 0.000 0.000 0.245 99 Q C -1.623 174.419 176.000 0.071 0.000 0.931 99 Q CA -0.183 55.627 55.803 0.012 0.000 0.730 99 Q CB 1.303 30.046 28.738 0.008 0.000 1.315 99 Q HN 0.555 nan 8.270 nan 0.000 0.469 100 T N 3.394 118.046 114.554 0.163 0.000 2.756 100 T HA 0.381 4.731 4.350 0.000 0.000 0.290 100 T C -0.737 174.031 174.700 0.113 0.000 0.985 100 T CA -0.413 61.785 62.100 0.163 0.000 0.955 100 T CB 0.952 69.974 68.868 0.257 0.000 0.930 100 T HN 0.474 nan 8.240 nan 0.000 0.451 101 E N 2.567 122.814 120.200 0.078 0.000 2.227 101 E HA 0.592 4.942 4.350 0.000 0.000 0.268 101 E C -0.668 175.960 176.600 0.048 0.000 0.907 101 E CA -0.828 55.609 56.400 0.061 0.000 0.786 101 E CB 2.253 31.981 29.700 0.048 0.000 1.191 101 E HN 0.492 nan 8.360 nan 0.000 0.411 102 I N 3.406 124.002 120.570 0.043 0.000 2.439 102 I HA 0.281 4.451 4.170 0.000 0.000 0.285 102 I C -0.930 175.200 176.117 0.022 0.000 1.021 102 I CA -0.604 60.714 61.300 0.030 0.000 1.091 102 I CB 1.000 39.018 38.000 0.030 0.000 1.242 102 I HN 0.286 nan 8.210 nan 0.000 0.439 103 L N 6.241 127.473 121.223 0.015 0.000 2.305 103 L HA 0.482 4.822 4.340 0.000 0.000 0.284 103 L C 0.030 176.901 176.870 0.001 0.000 1.013 103 L CA -0.651 54.194 54.840 0.009 0.000 0.819 103 L CB 1.440 43.506 42.059 0.012 0.000 1.227 103 L HN 0.551 nan 8.230 nan 0.000 0.417 104 E N 1.490 121.686 120.200 -0.006 0.000 2.366 104 E HA 0.019 4.369 4.350 0.000 0.000 0.266 104 E C 0.402 176.991 176.600 -0.018 0.000 1.051 104 E CA -0.184 56.207 56.400 -0.015 0.000 0.884 104 E CB 1.605 31.291 29.700 -0.022 0.000 1.006 104 E HN 0.527 nan 8.360 nan 0.000 0.417 105 Q N 1.944 121.730 119.800 -0.024 0.000 2.084 105 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 105 Q C 0.550 176.526 176.000 -0.041 0.000 0.978 105 Q CA 1.408 57.193 55.803 -0.030 0.000 0.844 105 Q CB 0.035 28.752 28.738 -0.034 0.000 0.898 105 Q HN 0.769 nan 8.270 nan 0.000 0.426 106 G N 0.192 108.965 108.800 -0.046 0.000 2.566 106 G HA2 -0.151 3.809 3.960 0.000 0.000 0.599 106 G HA3 -0.151 3.809 3.960 0.000 0.000 0.599 106 G C -2.721 172.135 174.900 -0.074 0.000 1.292 106 G CA -0.440 44.627 45.100 -0.056 0.000 0.922 106 G HN 0.311 nan 8.290 nan 0.000 0.514 107 P HA 0.374 nan 4.420 nan 0.000 0.276 107 P C -0.466 176.747 177.300 -0.146 0.000 1.244 107 P CA -0.213 62.823 63.100 -0.108 0.000 0.801 107 P CB 1.247 32.881 31.700 -0.111 0.000 1.006 108 E N 1.274 121.389 120.200 -0.141 0.000 2.259 108 E HA 0.265 4.615 4.350 0.000 0.000 0.281 108 E C -0.371 176.092 176.600 -0.227 0.000 1.027 108 E CA -0.680 55.619 56.400 -0.168 0.000 0.838 108 E CB 0.423 30.049 29.700 -0.123 0.000 1.066 108 E HN 0.236 nan 8.360 nan 0.000 0.401 109 I N 4.362 124.742 120.570 -0.318 0.000 2.396 109 I HA 0.103 4.273 4.170 0.000 0.000 0.292 109 I C 0.369 176.325 176.117 -0.268 0.000 0.999 109 I CA -0.583 60.464 61.300 -0.422 0.000 1.310 109 I CB 0.738 38.298 38.000 -0.732 0.000 1.404 109 I HN 0.626 nan 8.210 nan 0.000 0.496 110 D N 4.192 124.477 120.400 -0.192 0.000 2.432 110 D HA 0.142 4.782 4.640 0.000 0.000 0.258 110 D C 0.577 176.832 176.300 -0.075 0.000 1.146 110 D CA -0.470 53.467 54.000 -0.105 0.000 1.015 110 D CB 0.419 41.186 40.800 -0.055 0.000 1.107 110 D HN 0.468 nan 8.370 nan 0.000 0.529 111 N N -0.648 118.032 118.700 -0.033 0.000 2.094 111 N HA -0.227 4.513 4.740 0.000 0.000 0.191 111 N C 1.623 177.155 175.510 0.036 0.000 1.023 111 N CA 1.333 54.384 53.050 0.002 0.000 0.857 111 N CB -0.048 38.446 38.487 0.012 0.000 1.013 111 N HN 0.511 nan 8.380 nan 0.000 0.426 112 Q N 0.766 120.593 119.800 0.046 0.000 2.079 112 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 112 Q C 1.599 177.675 176.000 0.126 0.000 0.974 112 Q CA 1.053 56.910 55.803 0.089 0.000 0.840 112 Q CB -0.093 28.701 28.738 0.093 0.000 0.898 112 Q HN 0.469 nan 8.270 nan 0.000 0.430 113 E N 1.160 121.421 120.200 0.103 0.000 2.072 113 E HA -0.160 4.190 4.350 0.000 0.000 0.191 113 E C 2.037 178.653 176.600 0.027 0.000 0.985 113 E CA 1.005 57.467 56.400 0.102 0.000 0.801 113 E CB -0.147 29.584 29.700 0.053 0.000 0.750 113 E HN 0.364 nan 8.360 nan 0.000 0.452 114 A N 1.333 124.169 122.820 0.027 0.000 1.902 114 A HA -0.122 4.198 4.320 0.000 0.000 0.217 114 A C 2.354 180.127 177.584 0.316 0.000 1.181 114 A CA 1.770 53.900 52.037 0.153 0.000 0.623 114 A CB -0.649 18.358 19.000 0.012 0.000 0.818 114 A HN 0.298 nan 8.150 nan 0.000 0.443 115 A N -0.605 122.329 122.820 0.191 0.000 1.897 115 A HA 0.221 4.541 4.320 0.000 0.000 0.215 115 A C 2.427 180.101 177.584 0.151 0.000 1.181 115 A CA 1.700 53.839 52.037 0.170 0.000 0.620 115 A CB -1.391 17.681 19.000 0.120 0.000 0.821 115 A HN 0.719 nan 8.150 nan 0.000 0.443 116 G N -0.990 107.890 108.800 0.132 0.000 2.469 116 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 116 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 116 G C 1.476 176.400 174.900 0.040 0.000 1.150 116 G CA 1.255 46.447 45.100 0.155 0.000 0.763 116 G HN 0.477 nan 8.290 nan 0.000 0.561 117 F N 1.302 121.049 119.950 -0.339 0.000 2.134 117 F HA -0.061 4.466 4.527 0.000 0.000 0.299 117 F C 2.476 178.345 175.800 0.115 0.000 1.097 117 F CA 0.885 58.764 58.000 -0.201 0.000 1.264 117 F CB -0.023 38.838 39.000 -0.232 0.000 1.001 117 F HN 0.004 nan 8.300 nan 0.000 0.479 118 I N 0.569 121.232 120.570 0.155 0.000 2.151 118 I HA -0.336 3.834 4.170 0.000 0.000 0.243 118 I C 2.270 178.387 176.117 -0.001 0.000 1.080 118 I CA 1.667 62.993 61.300 0.044 0.000 1.339 118 I CB -1.313 36.714 38.000 0.045 0.000 1.039 118 I HN 0.191 nan 8.210 nan 0.000 0.409 119 K N -0.446 119.973 120.400 0.032 0.000 2.026 119 K HA -0.234 4.086 4.320 0.000 0.000 0.208 119 K C 2.239 178.846 176.600 0.012 0.000 1.048 119 K CA 1.400 57.707 56.287 0.034 0.000 0.929 119 K CB -0.369 32.182 32.500 0.084 0.000 0.713 119 K HN 0.288 nan 8.250 nan 0.000 0.439 120 H N -0.282 118.738 119.070 -0.083 0.000 2.353 120 H HA -0.156 4.400 4.556 0.000 0.000 0.300 120 H C 1.748 176.930 175.328 -0.245 0.000 1.090 120 H CA 1.858 57.839 56.048 -0.112 0.000 1.327 120 H CB -0.313 29.444 29.762 -0.009 0.000 1.383 120 H HN 0.201 nan 8.280 nan 0.000 0.508 121 F N 1.565 121.126 119.950 -0.649 0.000 2.126 121 F HA -0.135 4.392 4.527 0.000 0.000 0.299 121 F C 2.192 177.785 175.800 -0.345 0.000 1.096 121 F CA 1.929 59.562 58.000 -0.612 0.000 1.255 121 F CB -0.358 38.286 39.000 -0.594 0.000 0.997 121 F HN 0.282 nan 8.300 nan 0.000 0.479 122 E N -0.448 119.537 120.200 -0.358 0.000 2.097 122 E HA -0.327 4.023 4.350 0.000 0.000 0.196 122 E C 2.110 178.495 176.600 -0.359 0.000 1.000 122 E CA 1.533 57.721 56.400 -0.352 0.000 0.804 122 E CB -0.281 29.331 29.700 -0.148 0.000 0.740 122 E HN 0.420 nan 8.360 nan 0.000 0.454 123 Q N 0.656 120.278 119.800 -0.297 0.000 2.079 123 Q HA -0.082 4.258 4.340 0.000 0.000 0.200 123 Q C 2.025 177.841 176.000 -0.307 0.000 0.974 123 Q CA 1.113 56.772 55.803 -0.240 0.000 0.840 123 Q CB -0.035 28.614 28.738 -0.147 0.000 0.898 123 Q HN 0.276 nan 8.270 nan 0.000 0.430 124 L N -0.367 120.591 121.223 -0.442 0.000 2.083 124 L HA -0.166 4.174 4.340 0.000 0.000 0.209 124 L C 2.312 178.941 176.870 -0.403 0.000 1.083 124 L CA 0.828 55.423 54.840 -0.408 0.000 0.752 124 L CB -0.545 41.245 42.059 -0.447 0.000 0.899 124 L HN 0.292 nan 8.230 nan 0.000 0.433 125 L N -0.058 120.806 121.223 -0.599 0.000 2.129 125 L HA -0.236 4.104 4.340 0.000 0.000 0.212 125 L C 2.661 179.361 176.870 -0.284 0.000 1.087 125 L CA 1.136 55.668 54.840 -0.514 0.000 0.757 125 L CB -0.305 41.360 42.059 -0.657 0.000 0.896 125 L HN 0.356 nan 8.230 nan 0.000 0.434 126 E N 0.597 120.651 120.200 -0.244 0.000 2.265 126 E HA -0.084 4.266 4.350 0.000 0.000 0.196 126 E C 0.872 177.400 176.600 -0.120 0.000 0.996 126 E CA 1.157 57.463 56.400 -0.156 0.000 0.832 126 E CB -0.111 29.509 29.700 -0.134 0.000 0.756 126 E HN 0.565 nan 8.360 nan 0.000 0.491 127 K N -1.155 119.165 120.400 -0.133 0.000 0.000 127 K HA 0.595 4.915 4.320 0.000 0.000 0.000 127 K C -0.963 nan 176.600 nan 0.000 0.000 127 K CA -0.214 56.015 56.287 -0.096 0.000 0.000 127 K CB 0.793 nan 32.500 nan 0.000 0.000 127 K HN 0.334 nan 8.250 nan 0.000 0.000 128 V N -3.233 116.621 119.914 -0.099 0.000 0.000 128 V HA 0.622 4.742 4.120 0.000 0.000 0.000 128 V C -0.555 175.495 176.094 -0.073 0.000 0.000 128 V CA -0.274 61.972 62.300 -0.090 0.000 0.000 128 V CB 1.551 33.315 31.823 -0.099 0.000 0.000 128 V HN 1.033 nan 8.190 nan 0.000 0.000 129 E N 0.774 120.928 120.200 -0.077 0.000 2.630 129 E HA 0.753 5.103 4.350 0.000 0.000 0.218 129 E C 0.105 176.669 176.600 -0.060 0.000 0.977 129 E CA 0.646 57.015 56.400 -0.052 0.000 1.038 129 E CB 1.513 31.192 29.700 -0.035 0.000 1.051 129 E HN 1.320 nan 8.360 nan 0.000 0.487 130 A N 0.424 123.205 122.820 -0.066 0.000 2.594 130 A HA 0.551 4.871 4.320 0.000 0.000 0.296 130 A C -1.412 176.159 177.584 -0.021 0.000 1.061 130 A CA -0.554 51.455 52.037 -0.047 0.000 0.689 130 A CB 1.489 20.439 19.000 -0.082 0.000 1.280 130 A HN -0.015 nan 8.150 nan 0.000 0.406 131 V N 0.989 120.910 119.914 0.012 0.000 2.487 131 V HA 0.754 4.874 4.120 0.000 0.000 0.298 131 V C 0.346 176.447 176.094 0.011 0.000 1.028 131 V CA -0.124 62.205 62.300 0.048 0.000 0.860 131 V CB 1.621 33.526 31.823 0.137 0.000 0.991 131 V HN 1.585 nan 8.190 nan 0.000 0.427 132 A N 6.438 129.260 122.820 0.004 0.000 2.258 132 A HA 0.853 5.173 4.320 0.000 0.000 0.316 132 A C -0.642 176.927 177.584 -0.024 0.000 1.279 132 A CA -0.398 51.626 52.037 -0.022 0.000 0.876 132 A CB 0.325 19.310 19.000 -0.026 0.000 1.170 132 A HN 0.782 nan 8.150 nan 0.000 0.520 133 I N 2.205 122.729 120.570 -0.076 0.000 2.362 133 I HA 0.354 4.524 4.170 0.000 0.000 0.289 133 I C -0.034 176.002 176.117 -0.135 0.000 0.994 133 I CA -0.065 61.152 61.300 -0.138 0.000 1.158 133 I CB 1.951 39.760 38.000 -0.319 0.000 1.315 133 I HN 0.511 nan 8.210 nan 0.000 0.451 134 S N 3.719 119.386 115.700 -0.055 0.000 2.521 134 S HA 0.879 5.349 4.470 0.000 0.000 0.295 134 S C 0.157 174.793 174.600 0.059 0.000 1.098 134 S CA -0.265 57.931 58.200 -0.007 0.000 0.999 134 S CB 1.991 65.203 63.200 0.020 0.000 1.034 134 S HN 1.117 nan 8.310 nan 0.000 0.483 135 G N 2.134 110.978 108.800 0.073 0.000 2.627 135 G HA2 -0.122 3.838 3.960 0.000 0.000 0.214 135 G HA3 -0.122 3.838 3.960 0.000 0.000 0.214 135 G C -0.236 174.777 174.900 0.189 0.000 1.331 135 G CA -0.489 44.679 45.100 0.113 0.000 0.891 135 G HN 1.476 nan 8.290 nan 0.000 0.539 136 S N -0.520 115.259 115.700 0.132 0.000 2.564 136 S HA 0.575 5.045 4.470 0.000 0.000 0.278 136 S C 0.638 175.281 174.600 0.072 0.000 1.333 136 S CA -0.481 57.780 58.200 0.101 0.000 1.048 136 S CB 1.075 64.301 63.200 0.043 0.000 0.900 136 S HN 0.944 nan 8.310 nan 0.000 0.505 137 L N 4.182 125.386 121.223 -0.032 0.000 2.462 137 L HA 0.293 4.633 4.340 0.000 0.000 0.272 137 L C -1.583 175.205 176.870 -0.137 0.000 1.166 137 L CA -1.674 53.049 54.840 -0.196 0.000 0.880 137 L CB 0.042 41.907 42.059 -0.324 0.000 1.142 137 L HN 0.576 nan 8.230 nan 0.000 0.473 138 P HA 0.022 nan 4.420 nan 0.000 0.272 138 P C -0.683 176.503 177.300 -0.191 0.000 1.230 138 P CA -0.548 62.459 63.100 -0.154 0.000 0.788 138 P CB 0.672 32.263 31.700 -0.183 0.000 0.949 139 K N 0.372 120.679 120.400 -0.156 0.000 2.489 139 K HA 0.161 4.481 4.320 0.000 0.000 0.278 139 K C 1.173 177.658 176.600 -0.191 0.000 1.000 139 K CA 1.220 57.420 56.287 -0.146 0.000 1.012 139 K CB -0.538 31.895 32.500 -0.112 0.000 0.903 139 K HN 0.815 nan 8.250 nan 0.000 0.485 140 G N 2.926 111.624 108.800 -0.169 0.000 2.254 140 G HA2 -0.234 3.726 3.960 0.000 0.000 0.225 140 G HA3 -0.234 3.726 3.960 0.000 0.000 0.225 140 G C 0.051 174.827 174.900 -0.208 0.000 1.003 140 G CA -0.114 44.880 45.100 -0.177 0.000 0.622 140 G HN 0.505 nan 8.290 nan 0.000 0.507 141 L N 1.442 122.497 121.223 -0.279 0.000 2.397 141 L HA 0.317 4.657 4.340 0.000 0.000 0.271 141 L C 0.767 177.537 176.870 -0.168 0.000 1.148 141 L CA -0.534 54.103 54.840 -0.340 0.000 0.825 141 L CB 0.659 42.353 42.059 -0.607 0.000 1.117 141 L HN 0.248 nan 8.230 nan 0.000 0.456 142 N N 1.433 120.098 118.700 -0.057 0.000 2.508 142 N HA -0.031 4.709 4.740 0.000 0.000 0.264 142 N C 0.912 176.439 175.510 0.030 0.000 1.216 142 N CA -0.319 52.738 53.050 0.012 0.000 0.943 142 N CB 0.753 39.278 38.487 0.064 0.000 1.113 142 N HN 0.627 nan 8.380 nan 0.000 0.447 143 Q N 1.434 121.242 119.800 0.014 0.000 2.308 143 Q HA -0.228 4.112 4.340 0.000 0.000 0.209 143 Q C 0.132 176.160 176.000 0.047 0.000 0.985 143 Q CA 1.534 57.345 55.803 0.014 0.000 0.881 143 Q CB -0.162 28.585 28.738 0.015 0.000 0.917 143 Q HN 0.673 nan 8.270 nan 0.000 0.443 144 D N -0.880 119.564 120.400 0.074 0.000 2.319 144 D HA -0.100 4.540 4.640 0.000 0.000 0.230 144 D C 1.161 177.523 176.300 0.104 0.000 1.094 144 D CA -0.305 53.747 54.000 0.087 0.000 0.856 144 D CB -0.453 40.392 40.800 0.074 0.000 0.915 144 D HN 0.313 nan 8.370 nan 0.000 0.517 145 Y N 0.547 120.820 120.300 -0.045 0.000 2.165 145 Y HA -0.263 4.287 4.550 0.000 0.000 0.286 145 Y C 1.423 177.326 175.900 0.005 0.000 1.155 145 Y CA 1.643 59.707 58.100 -0.059 0.000 1.164 145 Y CB -0.185 38.185 38.460 -0.150 0.000 0.978 145 Y HN -0.091 nan 8.280 nan 0.000 0.513 146 Y N -0.950 119.420 120.300 0.117 0.000 2.242 146 Y HA -0.117 4.433 4.550 0.000 0.000 0.291 146 Y C 2.560 178.453 175.900 -0.012 0.000 1.137 146 Y CA 0.589 58.705 58.100 0.027 0.000 1.181 146 Y CB -1.350 37.145 38.460 0.058 0.000 0.989 146 Y HN 0.176 nan 8.280 nan 0.000 0.527 147 A N -0.093 122.837 122.820 0.184 0.000 1.940 147 A HA -0.218 4.102 4.320 0.000 0.000 0.219 147 A C 2.193 179.807 177.584 0.050 0.000 1.176 147 A CA 1.577 53.696 52.037 0.136 0.000 0.631 147 A CB -0.506 18.582 19.000 0.146 0.000 0.814 147 A HN 0.343 nan 8.150 nan 0.000 0.446 148 Q N -0.298 119.490 119.800 -0.022 0.000 2.084 148 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 148 Q C 2.146 178.059 176.000 -0.145 0.000 0.978 148 Q CA 1.448 57.181 55.803 -0.117 0.000 0.844 148 Q CB -0.437 28.177 28.738 -0.207 0.000 0.898 148 Q HN 0.793 nan 8.270 nan 0.000 0.426 149 I N 0.116 120.589 120.570 -0.161 0.000 2.202 149 I HA -0.245 3.925 4.170 0.000 0.000 0.242 149 I C 2.194 178.280 176.117 -0.051 0.000 1.091 149 I CA 0.845 62.025 61.300 -0.200 0.000 1.368 149 I CB -0.234 37.569 38.000 -0.329 0.000 1.058 149 I HN 0.101 nan 8.210 nan 0.000 0.410 150 I N 0.666 121.228 120.570 -0.014 0.000 2.286 150 I HA -0.288 3.882 4.170 0.000 0.000 0.248 150 I C 2.592 178.699 176.117 -0.016 0.000 1.115 150 I CA 1.323 62.642 61.300 0.031 0.000 1.392 150 I CB -0.408 37.637 38.000 0.076 0.000 1.065 150 I HN 0.288 nan 8.210 nan 0.000 0.418 151 E N 1.384 121.487 120.200 -0.161 0.000 2.085 151 E HA -0.293 4.057 4.350 0.000 0.000 0.194 151 E C 2.334 178.756 176.600 -0.298 0.000 0.994 151 E CA 1.413 57.478 56.400 -0.558 0.000 0.801 151 E CB 0.015 29.192 29.700 -0.872 0.000 0.743 151 E HN 0.327 nan 8.360 nan 0.000 0.453 152 R N -0.432 119.995 120.500 -0.121 0.000 2.096 152 R HA -0.088 4.252 4.340 0.000 0.000 0.235 152 R C 2.494 178.811 176.300 0.028 0.000 1.127 152 R CA 1.607 57.699 56.100 -0.014 0.000 0.968 152 R CB -0.296 30.074 30.300 0.117 0.000 0.861 152 R HN 0.321 nan 8.270 nan 0.000 0.440 153 C N -0.281 119.072 119.300 0.088 0.000 2.446 153 C HA -0.087 4.374 4.460 0.000 0.000 0.277 153 C C 2.626 177.640 174.990 0.039 0.000 1.275 153 C CA 0.636 59.704 59.018 0.083 0.000 1.727 153 C CB -0.735 27.082 27.740 0.127 0.000 2.010 153 C HN 0.581 nan 8.230 nan 0.000 0.486 154 Q N 1.513 121.333 119.800 0.034 0.000 2.050 154 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 154 Q C 1.932 177.953 176.000 0.034 0.000 0.980 154 Q CA 2.098 57.937 55.803 0.060 0.000 0.840 154 Q CB -0.373 28.444 28.738 0.133 0.000 0.898 154 Q HN 0.672 nan 8.270 nan 0.000 0.424 155 N N -0.129 118.563 118.700 -0.013 0.000 2.258 155 N HA -0.187 4.554 4.740 0.000 0.000 0.187 155 N C 0.908 176.413 175.510 -0.009 0.000 1.012 155 N CA 1.430 54.470 53.050 -0.016 0.000 0.870 155 N CB 0.085 38.540 38.487 -0.054 0.000 0.977 155 N HN 0.059 nan 8.380 nan 0.000 0.434 156 K N -1.098 119.294 120.400 -0.013 0.000 2.353 156 K HA 0.345 4.665 4.320 0.000 0.000 0.195 156 K C 0.488 177.088 176.600 0.000 0.000 1.031 156 K CA 0.540 56.816 56.287 -0.019 0.000 1.079 156 K CB 0.215 32.686 32.500 -0.048 0.000 0.857 156 K HN 0.187 nan 8.250 nan 0.000 0.535 157 G N 0.686 109.498 108.800 0.020 0.000 2.246 157 G HA2 -0.209 3.751 3.960 0.000 0.000 0.273 157 G HA3 -0.209 3.751 3.960 0.000 0.000 0.273 157 G C -0.368 174.554 174.900 0.036 0.000 1.055 157 G CA 0.278 45.399 45.100 0.035 0.000 0.851 157 G HN 0.094 nan 8.290 nan 0.000 0.500 158 V N 2.246 122.179 119.914 0.031 0.000 2.347 158 V HA 0.460 4.580 4.120 0.000 0.000 0.280 158 V C -1.285 174.836 176.094 0.045 0.000 1.021 158 V CA -1.639 60.678 62.300 0.028 0.000 0.847 158 V CB 1.750 33.577 31.823 0.005 0.000 0.990 158 V HN 0.269 nan 8.190 nan 0.000 0.444 159 P HA 0.161 nan 4.420 nan 0.000 0.268 159 P C -0.761 176.563 177.300 0.040 0.000 1.205 159 P CA 0.059 63.190 63.100 0.052 0.000 0.771 159 P CB 1.180 32.909 31.700 0.048 0.000 0.858 160 V N 4.618 124.560 119.914 0.046 0.000 2.409 160 V HA 0.245 4.365 4.120 0.000 0.000 0.291 160 V C 0.285 176.385 176.094 0.010 0.000 1.020 160 V CA -0.582 61.734 62.300 0.027 0.000 0.848 160 V CB 1.358 33.199 31.823 0.030 0.000 0.990 160 V HN 0.323 nan 8.190 nan 0.000 0.430 161 I N 6.170 126.729 120.570 -0.018 0.000 2.304 161 I HA 0.395 4.565 4.170 0.000 0.000 0.291 161 I C -0.388 175.697 176.117 -0.054 0.000 1.018 161 I CA -0.120 61.158 61.300 -0.036 0.000 1.260 161 I CB 1.318 39.280 38.000 -0.063 0.000 1.390 161 I HN 0.412 nan 8.210 nan 0.000 0.475 162 L N 6.797 127.991 121.223 -0.048 0.000 2.298 162 L HA 0.517 4.857 4.340 0.000 0.000 0.284 162 L C -0.739 176.096 176.870 -0.057 0.000 1.013 162 L CA -0.031 54.759 54.840 -0.084 0.000 0.824 162 L CB 1.109 43.120 42.059 -0.079 0.000 1.221 162 L HN 0.462 nan 8.230 nan 0.000 0.418 163 D N 4.858 125.216 120.400 -0.069 0.000 2.485 163 D HA 0.418 5.058 4.640 0.000 0.000 0.256 163 D C -0.723 175.568 176.300 -0.014 0.000 1.141 163 D CA -0.134 53.848 54.000 -0.031 0.000 0.942 163 D CB 0.293 41.078 40.800 -0.025 0.000 1.003 163 D HN 0.678 nan 8.370 nan 0.000 0.507 164 C N 0.343 119.647 119.300 0.007 0.000 3.336 164 C HA 0.993 5.453 4.460 0.000 0.000 0.352 164 C C -0.521 174.509 174.990 0.067 0.000 1.567 164 C CA -0.677 58.371 59.018 0.051 0.000 1.328 164 C CB 1.292 29.086 27.740 0.089 0.000 1.922 164 C HN 0.454 nan 8.230 nan 0.000 0.439 165 S N -0.741 115.009 115.700 0.083 0.000 2.625 165 S HA 0.883 5.353 4.470 0.000 0.000 0.271 165 S C 0.180 174.829 174.600 0.082 0.000 1.161 165 S CA 0.615 58.863 58.200 0.080 0.000 0.820 165 S CB 0.681 63.921 63.200 0.067 0.000 1.137 165 S HN 3.082 nan 8.310 nan 0.000 0.470 166 G N 1.468 110.314 108.800 0.077 0.000 2.566 166 G HA2 0.029 3.989 3.960 0.000 0.000 0.280 166 G HA3 0.029 3.989 3.960 0.000 0.000 0.280 166 G C 1.117 176.057 174.900 0.066 0.000 1.225 166 G CA 0.996 46.136 45.100 0.067 0.000 0.966 166 G HN 2.004 nan 8.290 nan 0.000 0.560 167 A N -1.229 121.625 122.820 0.056 0.000 1.940 167 A HA 0.028 4.348 4.320 0.000 0.000 0.219 167 A C 2.824 180.448 177.584 0.067 0.000 1.176 167 A CA 3.935 56.002 52.037 0.051 0.000 0.631 167 A CB -1.380 17.642 19.000 0.037 0.000 0.814 167 A HN 2.316 nan 8.150 nan 0.000 0.446 168 T N -2.000 112.606 114.554 0.086 0.000 2.746 168 T HA -0.128 4.222 4.350 0.000 0.000 0.267 168 T C 1.750 176.544 174.700 0.157 0.000 1.039 168 T CA 1.535 63.712 62.100 0.129 0.000 1.142 168 T CB -0.425 68.545 68.868 0.169 0.000 0.866 168 T HN 0.276 nan 8.240 nan 0.000 0.444 169 L N 0.913 122.213 121.223 0.128 0.000 2.131 169 L HA 0.197 4.537 4.340 0.000 0.000 0.206 169 L C 2.767 179.694 176.870 0.094 0.000 1.087 169 L CA 1.630 56.541 54.840 0.117 0.000 0.767 169 L CB -1.016 41.109 42.059 0.110 0.000 0.917 169 L HN 0.357 nan 8.230 nan 0.000 0.441 170 Q N -0.953 118.891 119.800 0.074 0.000 2.077 170 Q HA -0.236 4.104 4.340 0.000 0.000 0.206 170 Q C 1.889 177.912 176.000 0.039 0.000 0.989 170 Q CA 2.730 58.556 55.803 0.039 0.000 0.853 170 Q CB -0.164 28.593 28.738 0.031 0.000 0.907 170 Q HN 0.578 nan 8.270 nan 0.000 0.418 171 T N 0.108 114.698 114.554 0.060 0.000 2.699 171 T HA -0.148 4.202 4.350 0.000 0.000 0.268 171 T C 1.820 176.568 174.700 0.079 0.000 1.036 171 T CA 1.477 63.616 62.100 0.065 0.000 1.147 171 T CB -0.257 68.658 68.868 0.078 0.000 0.862 171 T HN 0.119 nan 8.240 nan 0.000 0.446 172 V N 1.343 121.319 119.914 0.102 0.000 2.307 172 V HA -0.069 4.051 4.120 0.000 0.000 0.245 172 V C 2.487 178.625 176.094 0.074 0.000 1.045 172 V CA 1.345 63.710 62.300 0.108 0.000 1.024 172 V CB -0.663 31.233 31.823 0.122 0.000 0.651 172 V HN 0.442 nan 8.190 nan 0.000 0.449 173 L N -0.205 121.049 121.223 0.053 0.000 2.127 173 L HA -0.198 4.142 4.340 0.000 0.000 0.211 173 L C 2.411 179.271 176.870 -0.016 0.000 1.089 173 L CA 1.605 56.454 54.840 0.014 0.000 0.757 173 L CB -0.570 41.465 42.059 -0.041 0.000 0.899 173 L HN 0.425 nan 8.230 nan 0.000 0.434 174 E N -0.134 120.061 120.200 -0.008 0.000 2.435 174 E HA -0.054 4.296 4.350 0.000 0.000 0.195 174 E C 0.653 177.252 176.600 -0.003 0.000 1.029 174 E CA -0.157 56.234 56.400 -0.015 0.000 0.865 174 E CB 0.002 29.695 29.700 -0.010 0.000 0.833 174 E HN 0.503 nan 8.360 nan 0.000 0.510 175 N N 1.415 120.127 118.700 0.020 0.000 2.493 175 N HA 0.051 4.791 4.740 0.000 0.000 0.275 175 N C -1.914 173.582 175.510 -0.024 0.000 1.186 175 N CA -1.323 51.742 53.050 0.025 0.000 0.978 175 N CB 1.512 40.053 38.487 0.089 0.000 1.184 175 N HN -0.264 nan 8.380 nan 0.000 0.487 176 P HA 0.008 nan 4.420 nan 0.000 0.231 176 P C -0.490 176.597 177.300 -0.355 0.000 1.168 176 P CA 0.745 63.678 63.100 -0.279 0.000 0.779 176 P CB -0.044 31.387 31.700 -0.448 0.000 0.844 177 Y N 1.384 121.703 120.300 0.032 0.000 2.454 177 Y HA 0.272 4.822 4.550 0.000 0.000 0.345 177 Y C 0.991 176.917 175.900 0.042 0.000 0.970 177 Y CA -0.612 57.510 58.100 0.036 0.000 1.204 177 Y CB 0.563 39.044 38.460 0.036 0.000 1.122 177 Y HN -0.289 nan 8.280 nan 0.000 0.514 178 K N 5.305 125.798 120.400 0.154 0.000 2.130 178 K HA 0.430 4.750 4.320 0.000 0.000 0.268 178 K C -2.565 174.104 176.600 0.116 0.000 0.983 178 K CA -2.127 54.228 56.287 0.113 0.000 0.893 178 K CB 0.992 33.542 32.500 0.083 0.000 1.066 178 K HN 0.351 nan 8.250 nan 0.000 0.450 179 P HA 0.127 nan 4.420 nan 0.000 0.272 179 P C 0.289 177.648 177.300 0.098 0.000 1.240 179 P CA -0.204 62.945 63.100 0.082 0.000 0.791 179 P CB 0.580 32.315 31.700 0.058 0.000 0.978 180 T N -0.813 113.799 114.554 0.097 0.000 2.851 180 T HA 0.072 4.422 4.350 0.000 0.000 0.262 180 T C 0.772 175.578 174.700 0.177 0.000 1.043 180 T CA 0.894 63.074 62.100 0.134 0.000 1.140 180 T CB -0.032 68.912 68.868 0.127 0.000 0.872 180 T HN 0.206 nan 8.240 nan 0.000 0.446 181 V N 2.631 122.618 119.914 0.123 0.000 2.656 181 V HA 0.600 4.720 4.120 0.000 0.000 0.307 181 V C -0.507 175.629 176.094 0.069 0.000 1.051 181 V CA -1.287 61.086 62.300 0.121 0.000 0.893 181 V CB 1.876 33.704 31.823 0.009 0.000 0.999 181 V HN 0.388 nan 8.190 nan 0.000 0.426 182 I N 0.639 121.256 120.570 0.079 0.000 2.957 182 I HA 0.726 4.896 4.170 0.000 0.000 0.310 182 I C -0.497 175.631 176.117 0.018 0.000 1.063 182 I CA -0.819 60.510 61.300 0.050 0.000 1.033 182 I CB 2.439 40.492 38.000 0.088 0.000 1.230 182 I HN 0.523 nan 8.210 nan 0.000 0.447 183 K N 3.474 123.879 120.400 0.008 0.000 3.157 183 K HA 0.418 4.738 4.320 0.000 0.000 0.173 183 K C -2.806 173.798 176.600 0.006 0.000 1.127 183 K CA -1.263 55.020 56.287 -0.007 0.000 0.849 183 K CB 1.189 33.675 32.500 -0.024 0.000 1.038 183 K HN 0.491 nan 8.250 nan 0.000 0.603 184 P HA 0.143 nan 4.420 nan 0.000 0.290 184 P C -0.812 176.499 177.300 0.019 0.000 1.276 184 P CA -0.495 62.618 63.100 0.022 0.000 0.808 184 P CB 0.774 32.493 31.700 0.032 0.000 0.966 185 N N 2.375 121.096 118.700 0.035 0.000 2.288 185 N HA 0.000 4.740 4.740 0.000 0.000 0.237 185 N C 1.224 176.769 175.510 0.058 0.000 1.311 185 N CA -0.401 52.677 53.050 0.046 0.000 0.909 185 N CB 0.066 38.581 38.487 0.048 0.000 1.167 185 N HN 0.363 nan 8.380 nan 0.000 0.476 186 I N -1.001 119.620 120.570 0.085 0.000 2.286 186 I HA -0.286 3.884 4.170 0.000 0.000 0.248 186 I C 2.118 178.355 176.117 0.199 0.000 1.115 186 I CA 1.338 62.721 61.300 0.138 0.000 1.392 186 I CB -0.271 37.829 38.000 0.167 0.000 1.065 186 I HN 0.754 nan 8.210 nan 0.000 0.418 187 S N 0.443 116.228 115.700 0.142 0.000 2.356 187 S HA -0.252 4.218 4.470 0.000 0.000 0.223 187 S C 1.847 176.526 174.600 0.132 0.000 1.032 187 S CA 1.874 60.155 58.200 0.136 0.000 1.005 187 S CB -0.273 62.979 63.200 0.087 0.000 0.867 187 S HN 0.549 nan 8.310 nan 0.000 0.449 188 E N 0.287 120.546 120.200 0.097 0.000 2.106 188 E HA -0.091 4.260 4.350 0.000 0.000 0.192 188 E C 2.021 178.674 176.600 0.089 0.000 0.984 188 E CA 1.028 57.480 56.400 0.088 0.000 0.806 188 E CB -0.258 29.484 29.700 0.071 0.000 0.750 188 E HN 0.398 nan 8.360 nan 0.000 0.458 189 L N 0.281 121.532 121.223 0.046 0.000 1.971 189 L HA -0.247 4.093 4.340 0.000 0.000 0.215 189 L C 1.914 178.761 176.870 -0.039 0.000 1.072 189 L CA 1.921 56.735 54.840 -0.043 0.000 0.758 189 L CB -0.720 41.190 42.059 -0.247 0.000 0.889 189 L HN 0.135 nan 8.230 nan 0.000 0.433 190 Y N -0.272 120.089 120.300 0.101 0.000 2.439 190 Y HA -0.132 4.418 4.550 0.000 0.000 0.292 190 Y C 2.674 178.620 175.900 0.076 0.000 1.130 190 Y CA 1.206 59.357 58.100 0.086 0.000 1.254 190 Y CB -0.522 37.970 38.460 0.054 0.000 1.000 190 Y HN 0.394 nan 8.280 nan 0.000 0.554 191 Q N -0.592 119.325 119.800 0.195 0.000 2.135 191 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 191 Q C 1.875 177.939 176.000 0.107 0.000 0.981 191 Q CA 1.371 57.252 55.803 0.130 0.000 0.856 191 Q CB -0.293 28.507 28.738 0.103 0.000 0.902 191 Q HN 0.358 nan 8.270 nan 0.000 0.425 192 L N -0.326 120.963 121.223 0.110 0.000 2.131 192 L HA -0.159 4.181 4.340 0.000 0.000 0.210 192 L C 1.655 178.564 176.870 0.064 0.000 1.092 192 L CA 1.391 56.282 54.840 0.086 0.000 0.759 192 L CB -0.396 41.736 42.059 0.121 0.000 0.903 192 L HN 0.220 nan 8.230 nan 0.000 0.435 193 L N -0.805 120.478 121.223 0.100 0.000 2.591 193 L HA 0.117 4.457 4.340 0.000 0.000 0.228 193 L C 0.922 177.848 176.870 0.094 0.000 1.133 193 L CA 0.125 55.023 54.840 0.096 0.000 0.880 193 L CB -1.291 40.860 42.059 0.153 0.000 1.033 193 L HN 0.363 nan 8.230 nan 0.000 0.450 194 N N 1.044 119.799 118.700 0.091 0.000 2.727 194 N HA -0.260 4.480 4.740 0.000 0.000 0.249 194 N C -0.035 175.524 175.510 0.082 0.000 1.048 194 N CA 0.645 53.739 53.050 0.074 0.000 0.714 194 N CB -0.700 37.816 38.487 0.049 0.000 0.959 194 N HN 0.585 nan 8.380 nan 0.000 0.544 195 Q N -0.364 119.508 119.800 0.120 0.000 2.389 195 Q HA 0.495 4.835 4.340 0.000 0.000 0.277 195 Q C -2.687 173.360 176.000 0.078 0.000 1.082 195 Q CA -1.877 53.993 55.803 0.111 0.000 0.810 195 Q CB 1.882 30.726 28.738 0.176 0.000 1.374 195 Q HN 0.067 nan 8.270 nan 0.000 0.422 196 P HA -0.010 nan 4.420 nan 0.000 0.265 196 P C -0.996 176.129 177.300 -0.292 0.000 1.193 196 P CA -0.087 62.959 63.100 -0.091 0.000 0.765 196 P CB 0.170 31.818 31.700 -0.087 0.000 0.823 197 L N 1.192 122.241 121.223 -0.290 0.000 2.410 197 L HA 0.512 4.852 4.340 0.000 0.000 0.273 197 L C 0.307 176.848 176.870 -0.549 0.000 1.144 197 L CA 0.410 54.929 54.840 -0.535 0.000 0.863 197 L CB -0.316 41.660 42.059 -0.140 0.000 1.140 197 L HN 0.168 nan 8.230 nan 0.000 0.463 198 D N 1.381 121.269 120.400 -0.853 0.000 2.686 198 D HA 0.203 4.843 4.640 0.000 0.000 0.249 198 D C 0.308 176.481 176.300 -0.210 0.000 1.260 198 D CA -0.456 53.291 54.000 -0.422 0.000 0.910 198 D CB 1.522 42.099 40.800 -0.371 0.000 1.323 198 D HN 0.798 nan 8.370 nan 0.000 0.561 199 E N 1.548 121.683 120.200 -0.109 0.000 2.479 199 E HA 0.090 4.440 4.350 0.000 0.000 0.193 199 E C 0.235 176.793 176.600 -0.070 0.000 1.049 199 E CA -0.384 55.986 56.400 -0.049 0.000 0.870 199 E CB 0.058 29.740 29.700 -0.030 0.000 0.944 199 E HN 0.300 nan 8.360 nan 0.000 0.492 200 S N 0.355 116.006 115.700 -0.080 0.000 2.584 200 S HA 0.024 4.494 4.470 0.000 0.000 0.270 200 S C 1.028 175.553 174.600 -0.126 0.000 1.346 200 S CA -0.673 57.476 58.200 -0.084 0.000 1.018 200 S CB 1.455 64.612 63.200 -0.072 0.000 0.899 200 S HN 0.356 nan 8.310 nan 0.000 0.542 201 L N 0.950 122.094 121.223 -0.131 0.000 2.044 201 L HA 0.003 4.343 4.340 0.000 0.000 0.205 201 L C 2.790 179.535 176.870 -0.209 0.000 1.075 201 L CA 1.892 56.614 54.840 -0.195 0.000 0.747 201 L CB -0.543 41.446 42.059 -0.117 0.000 0.903 201 L HN 1.020 nan 8.230 nan 0.000 0.435 202 E N -0.914 119.205 120.200 -0.136 0.000 2.153 202 E HA -0.195 4.155 4.350 0.000 0.000 0.194 202 E C 1.970 178.517 176.600 -0.087 0.000 0.988 202 E CA 1.257 57.586 56.400 -0.118 0.000 0.811 202 E CB 0.086 29.739 29.700 -0.080 0.000 0.746 202 E HN 0.507 nan 8.360 nan 0.000 0.466 203 S N 0.164 115.824 115.700 -0.065 0.000 2.428 203 S HA -0.014 4.456 4.470 0.000 0.000 0.230 203 S C 1.769 176.400 174.600 0.051 0.000 1.014 203 S CA 0.438 58.644 58.200 0.010 0.000 0.957 203 S CB 0.023 63.227 63.200 0.008 0.000 0.784 203 S HN 0.275 nan 8.310 nan 0.000 0.499 204 L N 0.807 121.965 121.223 -0.108 0.000 2.127 204 L HA 0.024 4.364 4.340 0.000 0.000 0.203 204 L C 2.261 179.044 176.870 -0.145 0.000 1.080 204 L CA 0.969 55.660 54.840 -0.249 0.000 0.768 204 L CB -0.267 41.339 42.059 -0.755 0.000 0.924 204 L HN 0.190 nan 8.230 nan 0.000 0.444 205 K N -0.195 120.120 120.400 -0.143 0.000 2.057 205 K HA -0.253 4.067 4.320 0.000 0.000 0.207 205 K C 2.082 178.759 176.600 0.128 0.000 1.049 205 K CA 1.381 57.687 56.287 0.032 0.000 0.931 205 K CB -0.147 32.069 32.500 -0.472 0.000 0.714 205 K HN 0.230 nan 8.250 nan 0.000 0.440 206 Q N 0.547 120.376 119.800 0.048 0.000 2.124 206 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 206 Q C 1.998 178.084 176.000 0.143 0.000 0.977 206 Q CA 1.519 57.377 55.803 0.091 0.000 0.850 206 Q CB -0.072 28.705 28.738 0.064 0.000 0.901 206 Q HN 0.368 nan 8.270 nan 0.000 0.429 207 A N 0.090 122.987 122.820 0.128 0.000 1.873 207 A HA -0.121 4.199 4.320 0.000 0.000 0.215 207 A C 2.006 179.695 177.584 0.175 0.000 1.186 207 A CA 1.592 53.689 52.037 0.100 0.000 0.616 207 A CB -0.682 18.241 19.000 -0.129 0.000 0.823 207 A HN 0.449 nan 8.150 nan 0.000 0.442 208 V N -3.644 116.357 119.914 0.145 0.000 3.623 208 V HA 0.155 4.275 4.120 0.000 0.000 0.271 208 V C 1.379 177.617 176.094 0.241 0.000 1.248 208 V CA 1.612 63.939 62.300 0.045 0.000 1.156 208 V CB 0.053 31.902 31.823 0.043 0.000 0.870 208 V HN 0.264 nan 8.190 nan 0.000 0.453 209 S N -0.708 115.170 115.700 0.297 0.000 2.524 209 S HA 0.222 4.692 4.470 0.000 0.000 0.215 209 S C 0.820 175.558 174.600 0.230 0.000 0.986 209 S CA -0.158 58.200 58.200 0.264 0.000 0.911 209 S CB -0.045 63.317 63.200 0.270 0.000 0.805 209 S HN 0.655 nan 8.310 nan 0.000 0.501 210 Q N 2.602 122.559 119.800 0.262 0.000 2.414 210 Q HA 0.042 4.382 4.340 0.000 0.000 0.288 210 Q C -1.492 174.570 176.000 0.104 0.000 1.086 210 Q CA -0.951 54.955 55.803 0.172 0.000 0.943 210 Q CB 0.422 29.266 28.738 0.177 0.000 1.282 210 Q HN 0.054 nan 8.270 nan 0.000 0.438 211 P HA -0.231 nan 4.420 nan 0.000 0.216 211 P C 1.087 178.331 177.300 -0.093 0.000 1.150 211 P CA 0.908 63.998 63.100 -0.016 0.000 0.843 211 P CB 0.060 31.744 31.700 -0.027 0.000 0.787 212 L N -0.999 120.075 121.223 -0.248 0.000 2.103 212 L HA -0.166 4.174 4.340 0.000 0.000 0.215 212 L C 1.741 178.331 176.870 -0.467 0.000 1.080 212 L CA 1.943 56.492 54.840 -0.484 0.000 0.764 212 L CB -1.194 40.334 42.059 -0.885 0.000 0.890 212 L HN -0.140 nan 8.230 nan 0.000 0.435 213 F N -0.872 119.093 119.950 0.026 0.000 2.668 213 F HA 0.256 4.783 4.527 0.000 0.000 0.297 213 F C 1.008 176.820 175.800 0.021 0.000 1.124 213 F CA -0.809 57.208 58.000 0.028 0.000 1.353 213 F CB -0.690 38.330 39.000 0.034 0.000 0.992 213 F HN -0.010 nan 8.300 nan 0.000 0.524 214 E N 1.148 121.413 120.200 0.108 0.000 2.384 214 E HA 0.209 4.559 4.350 0.000 0.000 0.266 214 E C 1.267 177.903 176.600 0.060 0.000 1.012 214 E CA 0.926 57.368 56.400 0.071 0.000 0.901 214 E CB 0.882 30.600 29.700 0.029 0.000 0.967 214 E HN 0.583 nan 8.360 nan 0.000 0.435 215 G N 4.322 113.151 108.800 0.048 0.000 2.148 215 G HA2 -0.259 3.701 3.960 0.000 0.000 0.254 215 G HA3 -0.259 3.701 3.960 0.000 0.000 0.254 215 G C 0.284 175.220 174.900 0.060 0.000 0.981 215 G CA 0.392 45.516 45.100 0.039 0.000 0.670 215 G HN 0.529 nan 8.290 nan 0.000 0.528 216 I N 0.730 121.350 120.570 0.083 0.000 2.312 216 I HA 0.254 4.424 4.170 0.000 0.000 0.290 216 I C 1.413 177.574 176.117 0.074 0.000 1.008 216 I CA -0.383 60.979 61.300 0.103 0.000 1.226 216 I CB 1.493 39.583 38.000 0.149 0.000 1.371 216 I HN 0.300 nan 8.210 nan 0.000 0.468 217 E N 5.760 126.011 120.200 0.086 0.000 2.051 217 E HA -0.126 4.225 4.350 0.000 0.000 0.192 217 E C -0.313 176.285 176.600 -0.003 0.000 0.991 217 E CA 1.283 57.706 56.400 0.038 0.000 0.799 217 E CB 0.324 30.087 29.700 0.106 0.000 0.748 217 E HN 0.560 nan 8.360 nan 0.000 0.449 218 W N 0.200 121.535 121.300 0.058 0.000 2.532 218 W HA 0.497 5.157 4.660 -0.000 0.000 0.321 218 W C -0.960 175.531 176.519 -0.046 0.000 1.037 218 W CA -0.633 56.712 57.345 0.000 0.000 1.220 218 W CB 1.288 30.715 29.460 -0.055 0.000 1.361 218 W HN -0.073 nan 8.180 nan 0.000 0.468 219 I N 5.738 126.421 120.570 0.190 0.000 2.411 219 I HA 0.357 4.527 4.170 0.000 0.000 0.284 219 I C -0.599 175.553 176.117 0.058 0.000 1.012 219 I CA -0.699 60.625 61.300 0.040 0.000 1.119 219 I CB 0.939 38.860 38.000 -0.132 0.000 1.261 219 I HN 0.198 nan 8.210 nan 0.000 0.448 220 I N 6.950 127.547 120.570 0.044 0.000 2.355 220 I HA 0.316 4.486 4.170 0.000 0.000 0.288 220 I C -0.463 175.661 176.117 0.013 0.000 0.999 220 I CA -0.782 60.531 61.300 0.022 0.000 1.163 220 I CB 1.823 39.796 38.000 -0.044 0.000 1.316 220 I HN 0.184 nan 8.210 nan 0.000 0.454 221 V N 5.561 125.510 119.914 0.060 0.000 2.318 221 V HA 0.172 4.292 4.120 0.000 0.000 0.271 221 V C 0.334 176.482 176.094 0.090 0.000 1.030 221 V CA -0.665 61.689 62.300 0.089 0.000 0.844 221 V CB 1.081 33.008 31.823 0.173 0.000 1.015 221 V HN 0.842 nan 8.190 nan 0.000 0.460 222 S N 6.169 121.899 115.700 0.049 0.000 2.515 222 S HA 0.296 4.766 4.470 0.000 0.000 0.285 222 S C 0.387 175.021 174.600 0.057 0.000 1.265 222 S CA -0.367 57.857 58.200 0.040 0.000 1.079 222 S CB 0.342 63.556 63.200 0.022 0.000 0.877 222 S HN 0.599 nan 8.310 nan 0.000 0.493 223 L N 2.691 123.948 121.223 0.056 0.000 2.965 223 L HA 0.329 4.669 4.340 0.000 0.000 0.254 223 L C 1.649 178.539 176.870 0.034 0.000 1.220 223 L CA -0.070 54.803 54.840 0.055 0.000 1.023 223 L CB -1.117 40.982 42.059 0.067 0.000 1.355 223 L HN 1.103 nan 8.230 nan 0.000 0.545 224 G N 1.611 110.426 108.800 0.026 0.000 2.634 224 G HA2 -0.474 3.487 3.960 0.000 0.000 0.318 224 G HA3 -0.474 3.487 3.960 0.000 0.000 0.318 224 G C 0.998 175.903 174.900 0.008 0.000 1.207 224 G CA 0.705 45.815 45.100 0.016 0.000 0.987 224 G HN 0.373 nan 8.290 nan 0.000 0.547 225 A N -0.545 122.280 122.820 0.008 0.000 2.067 225 A HA 0.204 4.524 4.320 0.000 0.000 0.217 225 A C 2.246 179.831 177.584 0.002 0.000 1.156 225 A CA 2.013 54.052 52.037 0.002 0.000 0.683 225 A CB -0.274 18.727 19.000 0.002 0.000 0.808 225 A HN 0.703 nan 8.150 nan 0.000 0.455 226 Q N -0.961 118.845 119.800 0.009 0.000 2.435 226 Q HA 0.305 4.645 4.340 0.000 0.000 0.207 226 Q C 1.186 177.195 176.000 0.015 0.000 0.956 226 Q CA 0.438 56.249 55.803 0.012 0.000 0.917 226 Q CB 0.088 28.837 28.738 0.018 0.000 0.997 226 Q HN 0.741 nan 8.270 nan 0.000 0.497 227 G N 0.888 109.696 108.800 0.013 0.000 2.541 227 G HA2 0.122 4.082 3.960 0.000 0.000 0.208 227 G HA3 0.122 4.082 3.960 0.000 0.000 0.208 227 G C -1.367 173.548 174.900 0.025 0.000 1.191 227 G CA -0.475 44.629 45.100 0.007 0.000 1.217 227 G HN 0.579 nan 8.290 nan 0.000 0.566 228 A N -1.174 121.676 122.820 0.050 0.000 2.605 228 A HA 0.799 5.119 4.320 0.000 0.000 0.294 228 A C -1.580 176.109 177.584 0.174 0.000 1.062 228 A CA 0.305 52.392 52.037 0.083 0.000 0.682 228 A CB 1.448 20.459 19.000 0.018 0.000 1.278 228 A HN 2.193 nan 8.150 nan 0.000 0.410 229 F N 1.400 121.382 119.950 0.054 0.000 2.507 229 F HA 0.805 5.332 4.527 0.000 0.000 0.325 229 F C -0.108 175.767 175.800 0.125 0.000 1.116 229 F CA -0.025 58.035 58.000 0.099 0.000 0.930 229 F CB 1.797 40.852 39.000 0.091 0.000 1.146 229 F HN 1.095 nan 8.300 nan 0.000 0.447 230 A N 5.952 128.411 122.820 -0.601 0.000 2.486 230 A HA 0.646 4.966 4.320 0.000 0.000 0.300 230 A C -1.697 175.665 177.584 -0.370 0.000 1.048 230 A CA -0.903 50.977 52.037 -0.261 0.000 0.696 230 A CB 1.687 20.762 19.000 0.124 0.000 1.278 230 A HN 0.780 nan 8.150 nan 0.000 0.405 231 K N 1.708 121.952 120.400 -0.260 0.000 2.413 231 K HA 0.378 4.698 4.320 0.000 0.000 0.257 231 K C -1.371 175.010 176.600 -0.365 0.000 0.946 231 K CA -0.368 55.638 56.287 -0.467 0.000 0.823 231 K CB 0.881 33.010 32.500 -0.617 0.000 1.109 231 K HN 0.954 nan 8.250 nan 0.000 0.427 232 H N 5.116 123.767 119.070 -0.698 0.000 2.691 232 H HA 0.172 4.728 4.556 0.000 0.000 0.281 232 H C -0.280 174.629 175.328 -0.698 0.000 1.121 232 H CA 0.105 55.519 56.048 -1.057 0.000 1.254 232 H CB 0.229 29.076 29.762 -1.525 0.000 1.390 232 H HN 1.035 nan 8.280 nan 0.000 0.491 233 N N 1.343 119.712 118.700 -0.551 0.000 2.213 233 N HA -0.351 4.389 4.740 0.000 0.000 0.179 233 N C 0.924 176.226 175.510 -0.346 0.000 0.626 233 N CA 1.802 54.609 53.050 -0.405 0.000 1.436 233 N CB -1.089 37.133 38.487 -0.441 0.000 1.439 233 N HN 0.792 nan 8.380 nan 0.000 0.407 234 H N 0.036 118.884 119.070 -0.370 0.000 2.622 234 H HA 0.297 4.853 4.556 0.000 0.000 0.269 234 H C -0.421 174.688 175.328 -0.365 0.000 0.977 234 H CA 0.841 56.711 56.048 -0.295 0.000 1.179 234 H CB 0.153 29.826 29.762 -0.149 0.000 1.458 234 H HN 0.261 nan 8.280 nan 0.000 0.531 235 T N 2.075 116.102 114.554 -0.878 0.000 2.806 235 T HA 0.377 4.727 4.350 0.000 0.000 0.290 235 T C -0.615 173.593 174.700 -0.820 0.000 0.966 235 T CA -0.302 61.348 62.100 -0.751 0.000 1.060 235 T CB 0.758 69.162 68.868 -0.773 0.000 0.927 235 T HN 0.068 nan 8.240 nan 0.000 0.485 236 F N 2.093 121.726 119.950 -0.530 0.000 2.469 236 F HA 0.574 5.101 4.527 0.000 0.000 0.332 236 F C -0.357 175.091 175.800 -0.586 0.000 1.103 236 F CA -1.001 56.720 58.000 -0.465 0.000 0.979 236 F CB 1.232 40.143 39.000 -0.150 0.000 1.137 236 F HN 0.488 nan 8.300 nan 0.000 0.463 237 Y N 0.796 121.039 120.300 -0.095 0.000 2.485 237 Y HA 0.637 5.187 4.550 0.000 0.000 0.345 237 Y C -0.340 175.551 175.900 -0.015 0.000 0.998 237 Y CA -1.240 56.836 58.100 -0.040 0.000 1.059 237 Y CB 1.863 40.293 38.460 -0.051 0.000 1.234 237 Y HN 0.405 nan 8.280 nan 0.000 0.461 238 R N 1.210 121.855 120.500 0.241 0.000 2.338 238 R HA 0.702 5.042 4.340 0.000 0.000 0.317 238 R C -2.112 174.250 176.300 0.104 0.000 0.968 238 R CA -0.580 55.650 56.100 0.217 0.000 0.849 238 R CB 0.925 31.345 30.300 0.200 0.000 1.128 238 R HN 0.540 nan 8.270 nan 0.000 0.448 239 V N 5.259 125.212 119.914 0.064 0.000 2.318 239 V HA 0.350 4.470 4.120 0.000 0.000 0.271 239 V C -0.199 175.883 176.094 -0.021 0.000 1.030 239 V CA -0.710 61.575 62.300 -0.026 0.000 0.844 239 V CB 0.979 32.760 31.823 -0.071 0.000 1.015 239 V HN 0.821 nan 8.190 nan 0.000 0.460 240 N N 5.120 123.797 118.700 -0.039 0.000 2.422 240 N HA 0.655 5.395 4.740 0.000 0.000 0.266 240 N C -0.489 174.986 175.510 -0.058 0.000 1.007 240 N CA -0.537 52.495 53.050 -0.031 0.000 0.941 240 N CB 1.548 40.025 38.487 -0.018 0.000 1.115 240 N HN 0.784 nan 8.380 nan 0.000 0.492 241 I N -0.541 120.000 120.570 -0.047 0.000 2.693 241 I HA 0.713 4.883 4.170 0.000 0.000 0.303 241 I C -2.300 173.792 176.117 -0.041 0.000 1.025 241 I CA -2.316 58.948 61.300 -0.059 0.000 1.086 241 I CB 1.680 39.644 38.000 -0.060 0.000 1.268 241 I HN 0.301 nan 8.210 nan 0.000 0.440 242 P HA 0.211 nan 4.420 nan 0.000 0.274 242 P C -0.496 176.791 177.300 -0.022 0.000 1.246 242 P CA -0.127 62.955 63.100 -0.030 0.000 0.795 242 P CB 0.571 32.252 31.700 -0.032 0.000 1.006 243 T N 1.254 115.799 114.554 -0.015 0.000 2.869 243 T HA 0.495 4.845 4.350 0.000 0.000 0.295 243 T C 0.555 175.250 174.700 -0.008 0.000 0.987 243 T CA 0.039 62.133 62.100 -0.010 0.000 1.109 243 T CB -0.099 68.765 68.868 -0.006 0.000 0.932 243 T HN 0.372 nan 8.240 nan 0.000 0.518 244 I N -1.103 119.463 120.570 -0.006 0.000 3.264 244 I HA 0.647 4.817 4.170 0.000 0.000 0.315 244 I C -0.225 175.894 176.117 0.003 0.000 1.154 244 I CA -1.279 60.020 61.300 -0.002 0.000 0.962 244 I CB 1.816 39.814 38.000 -0.003 0.000 1.265 244 I HN 0.468 nan 8.210 nan 0.000 0.463 245 S N 1.539 117.243 115.700 0.007 0.000 2.409 245 S HA 0.511 4.981 4.470 0.000 0.000 0.308 245 S C -0.223 174.385 174.600 0.013 0.000 1.080 245 S CA -0.643 57.563 58.200 0.010 0.000 1.081 245 S CB 0.714 63.921 63.200 0.011 0.000 1.009 245 S HN 0.850 nan 8.310 nan 0.000 0.502 246 V N 6.120 126.041 119.914 0.012 0.000 2.427 246 V HA 0.255 4.375 4.120 0.000 0.000 0.268 246 V C 0.544 176.649 176.094 0.018 0.000 1.046 246 V CA -0.351 61.958 62.300 0.015 0.000 0.970 246 V CB 0.251 32.080 31.823 0.011 0.000 1.001 246 V HN 0.894 nan 8.190 nan 0.000 0.476 247 L N 5.458 126.697 121.223 0.026 0.000 2.071 247 L HA 0.356 4.696 4.340 0.000 0.000 0.201 247 L C 1.000 177.886 176.870 0.028 0.000 1.076 247 L CA 1.235 56.092 54.840 0.028 0.000 0.755 247 L CB -0.473 41.607 42.059 0.036 0.000 0.915 247 L HN 0.816 nan 8.230 nan 0.000 0.445 248 N N -0.877 117.843 118.700 0.034 0.000 2.581 248 N HA 0.224 4.964 4.740 0.000 0.000 0.279 248 N C -2.365 173.165 175.510 0.034 0.000 1.124 248 N CA -1.528 51.541 53.050 0.033 0.000 0.833 248 N CB 1.770 40.278 38.487 0.036 0.000 1.338 248 N HN -0.166 nan 8.380 nan 0.000 0.533 249 P HA -0.024 nan 4.420 nan 0.000 0.241 249 P C 0.581 177.896 177.300 0.026 0.000 1.191 249 P CA 0.257 63.372 63.100 0.024 0.000 0.771 249 P CB 0.177 31.888 31.700 0.017 0.000 0.929 250 V N -1.318 118.613 119.914 0.028 0.000 2.637 250 V HA 0.577 4.697 4.120 0.000 0.000 0.296 250 V C 1.286 177.400 176.094 0.033 0.000 1.046 250 V CA 0.647 62.964 62.300 0.029 0.000 1.066 250 V CB -0.219 31.621 31.823 0.028 0.000 0.968 250 V HN 0.432 nan 8.190 nan 0.000 0.483 251 G N 3.461 112.280 108.800 0.030 0.000 2.157 251 G HA2 -0.283 3.677 3.960 0.000 0.000 0.248 251 G HA3 -0.283 3.677 3.960 0.000 0.000 0.248 251 G C 0.956 175.873 174.900 0.028 0.000 0.979 251 G CA 1.141 46.260 45.100 0.032 0.000 0.650 251 G HN 2.016 nan 8.290 nan 0.000 0.529 252 S N -0.378 115.336 115.700 0.023 0.000 2.425 252 S HA 0.246 4.716 4.470 0.000 0.000 0.225 252 S C 2.458 177.062 174.600 0.007 0.000 1.024 252 S CA 1.369 59.579 58.200 0.017 0.000 0.951 252 S CB -0.440 62.769 63.200 0.016 0.000 0.796 252 S HN 1.456 nan 8.310 nan 0.000 0.498 253 G N 2.080 110.885 108.800 0.008 0.000 2.422 253 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 253 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 253 G C 1.115 176.012 174.900 -0.004 0.000 1.146 253 G CA 1.085 46.185 45.100 0.001 0.000 0.769 253 G HN 0.525 nan 8.290 nan 0.000 0.547 254 D N 0.790 121.193 120.400 0.005 0.000 2.144 254 D HA -0.046 4.594 4.640 0.000 0.000 0.200 254 D C 2.822 179.121 176.300 -0.002 0.000 0.978 254 D CA 1.100 55.102 54.000 0.004 0.000 0.833 254 D CB -0.314 40.496 40.800 0.018 0.000 0.961 254 D HN 0.263 nan 8.370 nan 0.000 0.470 255 S N 0.216 115.918 115.700 0.003 0.000 2.382 255 S HA -0.116 4.354 4.470 0.000 0.000 0.228 255 S C 2.116 176.709 174.600 -0.012 0.000 1.027 255 S CA 1.229 59.429 58.200 -0.000 0.000 0.991 255 S CB -0.421 62.785 63.200 0.009 0.000 0.823 255 S HN 0.287 nan 8.310 nan 0.000 0.469 256 T N 2.247 116.788 114.554 -0.020 0.000 2.720 256 T HA -0.082 4.268 4.350 0.000 0.000 0.268 256 T C 1.920 176.581 174.700 -0.064 0.000 1.037 256 T CA 1.301 63.375 62.100 -0.043 0.000 1.144 256 T CB -0.453 68.388 68.868 -0.045 0.000 0.864 256 T HN 0.195 nan 8.240 nan 0.000 0.444 257 V N 1.586 121.468 119.914 -0.053 0.000 2.407 257 V HA -0.165 3.955 4.120 0.000 0.000 0.248 257 V C 2.843 178.896 176.094 -0.067 0.000 1.055 257 V CA 1.574 63.835 62.300 -0.065 0.000 1.049 257 V CB -1.199 30.597 31.823 -0.045 0.000 0.662 257 V HN 0.532 nan 8.190 nan 0.000 0.455 258 A N 0.598 123.389 122.820 -0.047 0.000 1.883 258 A HA -0.136 4.184 4.320 0.000 0.000 0.217 258 A C 2.433 179.981 177.584 -0.061 0.000 1.186 258 A CA 2.117 54.126 52.037 -0.047 0.000 0.624 258 A CB -1.268 17.713 19.000 -0.031 0.000 0.822 258 A HN 0.522 nan 8.150 nan 0.000 0.444 259 G N -0.048 108.721 108.800 -0.052 0.000 2.421 259 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 259 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 259 G C 1.544 176.382 174.900 -0.104 0.000 1.171 259 G CA 1.104 46.175 45.100 -0.048 0.000 0.775 259 G HN 0.476 nan 8.290 nan 0.000 0.543 260 I N 0.989 121.469 120.570 -0.151 0.000 2.163 260 I HA -0.210 3.960 4.170 0.000 0.000 0.243 260 I C 2.982 178.978 176.117 -0.201 0.000 1.085 260 I CA 1.731 62.889 61.300 -0.236 0.000 1.347 260 I CB -0.562 37.281 38.000 -0.262 0.000 1.044 260 I HN 0.122 nan 8.210 nan 0.000 0.408 261 T N -0.695 113.771 114.554 -0.146 0.000 2.867 261 T HA -0.164 4.186 4.350 0.000 0.000 0.268 261 T C 2.054 176.676 174.700 -0.130 0.000 1.057 261 T CA 1.572 63.595 62.100 -0.127 0.000 1.136 261 T CB -0.227 68.584 68.868 -0.096 0.000 0.874 261 T HN 0.357 nan 8.240 nan 0.000 0.466 262 S N 1.249 116.879 115.700 -0.116 0.000 2.368 262 S HA -0.009 4.461 4.470 0.000 0.000 0.224 262 S C 2.384 176.918 174.600 -0.109 0.000 1.029 262 S CA 1.152 59.287 58.200 -0.108 0.000 0.988 262 S CB -0.481 62.667 63.200 -0.087 0.000 0.838 262 S HN 0.508 nan 8.310 nan 0.000 0.462 263 A N 1.544 124.296 122.820 -0.113 0.000 1.969 263 A HA 0.102 4.422 4.320 0.000 0.000 0.218 263 A C 2.089 179.596 177.584 -0.129 0.000 1.169 263 A CA 1.110 53.084 52.037 -0.105 0.000 0.635 263 A CB -0.529 18.396 19.000 -0.125 0.000 0.810 263 A HN 0.573 nan 8.150 nan 0.000 0.445 264 I N -0.540 119.933 120.570 -0.163 0.000 2.202 264 I HA -0.177 3.993 4.170 0.000 0.000 0.242 264 I C 2.445 178.406 176.117 -0.260 0.000 1.091 264 I CA 1.221 62.424 61.300 -0.161 0.000 1.368 264 I CB -1.186 36.734 38.000 -0.134 0.000 1.058 264 I HN 0.414 nan 8.210 nan 0.000 0.410 265 L N 1.410 122.488 121.223 -0.242 0.000 2.079 265 L HA -0.147 4.193 4.340 0.000 0.000 0.210 265 L C 1.703 178.371 176.870 -0.338 0.000 1.081 265 L CA 1.954 56.615 54.840 -0.298 0.000 0.752 265 L CB -0.612 41.286 42.059 -0.268 0.000 0.896 265 L HN 0.207 nan 8.230 nan 0.000 0.433 266 N N -0.851 117.727 118.700 -0.203 0.000 2.270 266 N HA -0.000 4.740 4.740 0.000 0.000 0.198 266 N C -0.463 175.062 175.510 0.025 0.000 1.117 266 N CA 0.213 53.239 53.050 -0.039 0.000 0.845 266 N CB -0.187 38.310 38.487 0.017 0.000 0.980 266 N HN 0.454 nan 8.380 nan 0.000 0.486 267 H N 0.015 119.115 119.070 0.049 0.000 2.672 267 H HA -0.146 4.410 4.556 0.000 0.000 0.325 267 H C -0.410 174.951 175.328 0.055 0.000 1.158 267 H CA 0.678 56.761 56.048 0.058 0.000 1.134 267 H CB -1.985 27.813 29.762 0.061 0.000 1.553 267 H HN 0.441 nan 8.280 nan 0.000 0.419 268 E N 1.155 121.415 120.200 0.099 0.000 2.319 268 E HA 0.163 4.513 4.350 0.000 0.000 0.268 268 E C 0.893 177.558 176.600 0.107 0.000 1.050 268 E CA -0.723 55.729 56.400 0.088 0.000 0.878 268 E CB 0.748 30.477 29.700 0.050 0.000 1.066 268 E HN 0.519 nan 8.360 nan 0.000 0.406 269 N N 0.994 119.760 118.700 0.110 0.000 2.399 269 N HA -0.045 4.695 4.740 0.000 0.000 0.250 269 N C -0.013 175.582 175.510 0.141 0.000 1.272 269 N CA -0.187 52.940 53.050 0.129 0.000 0.928 269 N CB 0.489 39.034 38.487 0.095 0.000 1.158 269 N HN 0.270 nan 8.380 nan 0.000 0.463 270 D N -0.715 119.805 120.400 0.199 0.000 2.133 270 D HA -0.214 4.426 4.640 0.000 0.000 0.192 270 D C 1.432 177.765 176.300 0.054 0.000 1.001 270 D CA 1.652 55.786 54.000 0.223 0.000 0.844 270 D CB -0.389 40.577 40.800 0.277 0.000 0.944 270 D HN 0.635 nan 8.370 nan 0.000 0.447 271 H N -0.293 118.714 119.070 -0.106 0.000 2.357 271 H HA -0.077 4.479 4.556 0.000 0.000 0.301 271 H C 1.320 176.587 175.328 -0.101 0.000 1.082 271 H CA 1.003 56.966 56.048 -0.142 0.000 1.342 271 H CB 0.282 30.011 29.762 -0.054 0.000 1.389 271 H HN 0.093 nan 8.280 nan 0.000 0.511 272 D N 0.713 121.195 120.400 0.136 0.000 2.183 272 D HA -0.101 4.539 4.640 0.000 0.000 0.203 272 D C 2.271 178.626 176.300 0.091 0.000 0.969 272 D CA 0.269 54.381 54.000 0.186 0.000 0.842 272 D CB -0.191 40.727 40.800 0.197 0.000 0.957 272 D HN 0.285 nan 8.370 nan 0.000 0.484 273 L N 0.097 121.301 121.223 -0.032 0.000 2.005 273 L HA -0.120 4.220 4.340 0.000 0.000 0.207 273 L C 2.132 178.861 176.870 -0.235 0.000 1.072 273 L CA 1.058 55.796 54.840 -0.169 0.000 0.744 273 L CB -0.126 41.733 42.059 -0.333 0.000 0.895 273 L HN -0.006 nan 8.230 nan 0.000 0.433 274 L N -0.314 120.739 121.223 -0.283 0.000 2.141 274 L HA -0.198 4.142 4.340 0.000 0.000 0.209 274 L C 2.618 179.331 176.870 -0.262 0.000 1.094 274 L CA 1.245 55.903 54.840 -0.304 0.000 0.763 274 L CB -0.387 41.472 42.059 -0.334 0.000 0.908 274 L HN 0.237 nan 8.230 nan 0.000 0.437 275 K N 0.014 120.239 120.400 -0.292 0.000 2.031 275 K HA -0.178 4.142 4.320 0.000 0.000 0.205 275 K C 2.152 178.617 176.600 -0.225 0.000 1.049 275 K CA 1.030 57.021 56.287 -0.493 0.000 0.939 275 K CB -0.056 31.767 32.500 -1.128 0.000 0.717 275 K HN 0.104 nan 8.250 nan 0.000 0.438 276 K N 1.121 121.606 120.400 0.142 0.000 2.044 276 K HA -0.202 4.118 4.320 0.000 0.000 0.210 276 K C 2.131 178.799 176.600 0.113 0.000 1.049 276 K CA 1.484 57.965 56.287 0.323 0.000 0.927 276 K CB -0.185 32.489 32.500 0.290 0.000 0.713 276 K HN 0.132 nan 8.250 nan 0.000 0.443 277 A N 1.836 124.641 122.820 -0.024 0.000 1.859 277 A HA -0.247 4.074 4.320 0.000 0.000 0.217 277 A C 1.911 179.460 177.584 -0.059 0.000 1.198 277 A CA 2.089 54.082 52.037 -0.073 0.000 0.629 277 A CB -0.928 17.976 19.000 -0.160 0.000 0.830 277 A HN 0.492 nan 8.150 nan 0.000 0.446 278 N N -0.999 117.644 118.700 -0.095 0.000 2.309 278 N HA -0.095 4.646 4.740 0.000 0.000 0.182 278 N C 1.664 177.130 175.510 -0.074 0.000 1.018 278 N CA 1.629 54.625 53.050 -0.090 0.000 0.876 278 N CB -0.275 38.138 38.487 -0.123 0.000 0.972 278 N HN 0.534 nan 8.380 nan 0.000 0.434 279 T N 2.076 116.586 114.554 -0.073 0.000 2.701 279 T HA 0.001 4.351 4.350 0.000 0.000 0.263 279 T C 2.149 176.863 174.700 0.024 0.000 1.040 279 T CA 0.629 62.689 62.100 -0.067 0.000 1.147 279 T CB -0.168 68.608 68.868 -0.154 0.000 0.865 279 T HN 0.145 nan 8.240 nan 0.000 0.426 280 L N 0.664 121.942 121.223 0.092 0.000 2.131 280 L HA 0.074 4.414 4.340 0.000 0.000 0.210 280 L C 1.909 178.796 176.870 0.029 0.000 1.092 280 L CA 0.365 55.255 54.840 0.084 0.000 0.759 280 L CB -1.165 40.941 42.059 0.078 0.000 0.903 280 L HN 0.271 nan 8.230 nan 0.000 0.435 284 N N 1.781 120.496 118.700 0.025 0.000 2.084 284 N HA -0.147 4.593 4.740 0.000 0.000 0.190 284 N C 1.528 177.072 175.510 0.056 0.000 1.030 284 N CA 1.752 54.830 53.050 0.046 0.000 0.849 284 N CB 0.275 38.785 38.487 0.039 0.000 1.012 284 N HN 0.379 nan 8.380 nan 0.000 0.423 285 A N 0.666 123.508 122.820 0.037 0.000 2.125 285 A HA -0.112 4.208 4.320 0.000 0.000 0.219 285 A C 1.993 179.600 177.584 0.039 0.000 1.156 285 A CA 0.994 53.051 52.037 0.034 0.000 0.671 285 A CB -0.295 18.717 19.000 0.020 0.000 0.794 285 A HN 0.514 nan 8.150 nan 0.000 0.459 286 Q N -0.363 119.464 119.800 0.044 0.000 2.424 286 Q HA 0.036 4.376 4.340 0.000 0.000 0.204 286 Q C -0.263 175.782 176.000 0.074 0.000 0.933 286 Q CA 0.255 56.088 55.803 0.049 0.000 0.929 286 Q CB 0.271 29.035 28.738 0.042 0.000 1.037 286 Q HN 0.545 nan 8.270 nan 0.000 0.511 287 E N -0.137 120.126 120.200 0.105 0.000 2.231 287 E HA 0.261 4.611 4.350 0.000 0.000 0.277 287 E C 0.200 176.860 176.600 0.100 0.000 0.999 287 E CA -0.140 56.352 56.400 0.153 0.000 0.827 287 E CB 1.577 31.472 29.700 0.326 0.000 1.101 287 E HN 0.063 nan 8.360 nan 0.000 0.393 288 A N 3.308 126.166 122.820 0.063 0.000 1.898 288 A HA -0.163 4.157 4.320 0.000 0.000 0.216 288 A C 0.768 178.364 177.584 0.021 0.000 1.181 288 A CA 1.043 53.097 52.037 0.030 0.000 0.620 288 A CB -0.233 18.772 19.000 0.007 0.000 0.819 288 A HN 0.567 nan 8.150 nan 0.000 0.442 289 Q N 0.626 120.427 119.800 0.002 0.000 2.364 289 Q HA 0.388 4.728 4.340 0.000 0.000 0.267 289 Q C 0.309 176.356 176.000 0.079 0.000 0.999 289 Q CA 0.615 56.416 55.803 -0.004 0.000 0.886 289 Q CB 0.230 28.892 28.738 -0.127 0.000 1.243 289 Q HN 0.427 nan 8.270 nan 0.000 0.415 290 T N -1.036 113.555 114.554 0.061 0.000 2.845 290 T HA 0.527 4.877 4.350 0.000 0.000 0.288 290 T C 0.755 175.515 174.700 0.099 0.000 0.980 290 T CA -0.074 62.070 62.100 0.074 0.000 1.071 290 T CB 0.853 69.747 68.868 0.044 0.000 0.941 290 T HN 1.081 nan 8.240 nan 0.000 0.487 291 G N 1.924 110.784 108.800 0.101 0.000 2.256 291 G HA2 -0.205 3.755 3.960 0.000 0.000 0.272 291 G HA3 -0.205 3.755 3.960 0.000 0.000 0.272 291 G C -0.471 174.525 174.900 0.160 0.000 1.076 291 G CA 0.367 45.526 45.100 0.099 0.000 0.882 291 G HN 1.294 nan 8.290 nan 0.000 0.497 292 Y N -0.884 119.428 120.300 0.020 0.000 2.470 292 Y HA 0.620 5.170 4.550 0.000 0.000 0.341 292 Y C -0.971 174.944 175.900 0.025 0.000 1.021 292 Y CA -1.189 56.924 58.100 0.021 0.000 1.025 292 Y CB 2.227 40.699 38.460 0.020 0.000 1.266 292 Y HN 0.379 nan 8.280 nan 0.000 0.448 293 V N 5.714 125.165 119.914 -0.772 0.000 2.623 293 V HA 0.284 4.404 4.120 0.000 0.000 0.304 293 V C -1.078 174.660 176.094 -0.594 0.000 1.054 293 V CA -0.982 61.041 62.300 -0.462 0.000 0.882 293 V CB 1.888 33.588 31.823 -0.206 0.000 1.002 293 V HN 0.758 nan 8.190 nan 0.000 0.424 294 N N 4.718 123.239 118.700 -0.297 0.000 2.521 294 N HA 0.291 5.031 4.740 0.000 0.000 0.236 294 N C 0.705 176.181 175.510 -0.056 0.000 1.067 294 N CA -0.146 52.812 53.050 -0.152 0.000 0.939 294 N CB 0.769 39.251 38.487 -0.008 0.000 1.201 294 N HN 0.666 nan 8.380 nan 0.000 0.511 295 L N 1.818 122.998 121.223 -0.071 0.000 2.551 295 L HA 0.005 4.345 4.340 0.000 0.000 0.228 295 L C 1.339 178.226 176.870 0.028 0.000 1.153 295 L CA 0.261 55.092 54.840 -0.015 0.000 0.851 295 L CB -0.205 41.799 42.059 -0.091 0.000 0.959 295 L HN 0.451 nan 8.230 nan 0.000 0.451 296 N N 0.347 119.058 118.700 0.018 0.000 2.459 296 N HA -0.103 4.637 4.740 0.000 0.000 0.181 296 N C 0.922 176.461 175.510 0.048 0.000 1.046 296 N CA 0.787 53.855 53.050 0.030 0.000 0.904 296 N CB -0.073 38.428 38.487 0.024 0.000 0.964 296 N HN 0.387 nan 8.380 nan 0.000 0.444 297 N N -0.346 118.390 118.700 0.060 0.000 2.203 297 N HA 0.003 4.743 4.740 0.000 0.000 0.207 297 N C 1.032 176.590 175.510 0.079 0.000 1.130 297 N CA -0.210 52.874 53.050 0.057 0.000 0.861 297 N CB 0.018 38.528 38.487 0.038 0.000 1.005 297 N HN 0.302 nan 8.380 nan 0.000 0.507 298 Y N 1.614 121.909 120.300 -0.008 0.000 2.114 298 Y HA -0.182 4.368 4.550 0.000 0.000 0.284 298 Y C 1.538 177.460 175.900 0.037 0.000 1.143 298 Y CA 1.827 59.930 58.100 0.006 0.000 1.135 298 Y CB -0.054 38.386 38.460 -0.033 0.000 0.980 298 Y HN -0.052 nan 8.280 nan 0.000 0.499 299 D N -0.101 120.384 120.400 0.142 0.000 2.123 299 D HA -0.198 4.442 4.640 0.000 0.000 0.196 299 D C 1.771 178.082 176.300 0.019 0.000 0.992 299 D CA 1.865 55.897 54.000 0.053 0.000 0.833 299 D CB -0.365 40.475 40.800 0.067 0.000 0.954 299 D HN 0.457 nan 8.370 nan 0.000 0.455 300 D N -0.658 119.753 120.400 0.017 0.000 2.117 300 D HA -0.090 4.550 4.640 0.000 0.000 0.197 300 D C 1.992 178.287 176.300 -0.008 0.000 0.987 300 D CA 0.741 54.748 54.000 0.011 0.000 0.829 300 D CB -0.025 40.783 40.800 0.013 0.000 0.961 300 D HN 0.155 nan 8.370 nan 0.000 0.460 301 L N -0.815 120.384 121.223 -0.041 0.000 2.044 301 L HA -0.044 4.296 4.340 0.000 0.000 0.205 301 L C 2.176 178.993 176.870 -0.088 0.000 1.075 301 L CA 0.583 55.382 54.840 -0.069 0.000 0.747 301 L CB -0.433 41.573 42.059 -0.089 0.000 0.903 301 L HN 0.098 nan 8.230 nan 0.000 0.435 302 F N 1.279 121.037 119.950 -0.320 0.000 2.147 302 F HA -0.330 4.197 4.527 0.000 0.000 0.301 302 F C 2.095 177.795 175.800 -0.166 0.000 1.084 302 F CA 2.109 59.916 58.000 -0.323 0.000 1.268 302 F CB -0.311 38.394 39.000 -0.492 0.000 1.009 302 F HN 0.179 nan 8.300 nan 0.000 0.486 303 N N -0.695 118.079 118.700 0.123 0.000 2.396 303 N HA -0.155 4.585 4.740 0.000 0.000 0.180 303 N C 1.259 176.763 175.510 -0.010 0.000 1.028 303 N CA 0.846 53.946 53.050 0.083 0.000 0.893 303 N CB -0.114 38.420 38.487 0.078 0.000 0.967 303 N HN 0.519 nan 8.380 nan 0.000 0.440 304 Q N 0.192 119.964 119.800 -0.048 0.000 2.392 304 Q HA 0.194 4.534 4.340 0.000 0.000 0.203 304 Q C -0.024 175.919 176.000 -0.095 0.000 0.917 304 Q CA 0.186 55.955 55.803 -0.057 0.000 0.939 304 Q CB 0.698 29.409 28.738 -0.045 0.000 1.063 304 Q HN 0.365 nan 8.270 nan 0.000 0.516 305 I N 1.610 122.081 120.570 -0.164 0.000 2.395 305 I HA 0.074 4.244 4.170 0.000 0.000 0.289 305 I C 0.127 176.129 176.117 -0.192 0.000 1.023 305 I CA -0.099 61.076 61.300 -0.207 0.000 1.350 305 I CB 0.923 38.724 38.000 -0.331 0.000 1.409 305 I HN 0.051 nan 8.210 nan 0.000 0.507 306 E N 6.087 126.201 120.200 -0.143 0.000 2.158 306 E HA 0.434 4.784 4.350 0.000 0.000 0.271 306 E C -1.518 174.993 176.600 -0.148 0.000 0.911 306 E CA -0.666 55.664 56.400 -0.117 0.000 0.767 306 E CB 1.762 31.427 29.700 -0.058 0.000 1.120 306 E HN 0.340 nan 8.360 nan 0.000 0.405 307 V N 6.601 126.381 119.914 -0.224 0.000 2.311 307 V HA 0.264 4.384 4.120 0.000 0.000 0.275 307 V C -0.100 175.884 176.094 -0.183 0.000 1.022 307 V CA -0.630 61.483 62.300 -0.312 0.000 0.830 307 V CB 0.759 32.155 31.823 -0.711 0.000 1.012 307 V HN 0.622 nan 8.190 nan 0.000 0.452 308 L N 5.226 126.452 121.223 0.006 0.000 2.260 308 L HA 0.856 5.196 4.340 0.000 0.000 0.289 308 L C 0.418 177.416 176.870 0.213 0.000 1.057 308 L CA 0.424 55.327 54.840 0.104 0.000 0.811 308 L CB 0.701 42.809 42.059 0.083 0.000 1.184 308 L HN 0.895 nan 8.230 nan 0.000 0.429 309 E N 2.120 122.482 120.200 0.270 0.000 0.000 309 E HA 0.638 4.988 4.350 0.000 0.000 0.000 309 E C -1.354 175.274 176.600 0.046 0.000 0.000 309 E CA -0.101 nan 56.400 nan 0.000 0.000 309 E CB 1.233 30.961 29.700 0.046 0.000 0.000 309 E HN 0.438 nan 8.360 nan 0.000 0.000 310 V N 0.000 119.940 119.914 0.043 0.000 2.409 310 V HA 0.000 4.120 4.120 0.000 0.000 0.244 310 V CA 0.000 62.344 62.300 0.074 0.000 1.235 310 V CB 0.000 31.904 31.823 0.136 0.000 1.184 310 V HN 0.000 nan 8.190 nan 0.000 0.556