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 3kb6_1_C DATA FIRST_RESID 2 DATA SEQUENCE NVLFTSVPQE DVPFYQEALK DLSLKIYTTD VSKVPENELK KAELISVFVY DATA SEQUENCE DKLTEELLSK XPRLKLIHTR SVGFDHIDLD YCKKKGILVT HIPAYSPESV DATA SEQUENCE AEHTFAXILT LVKRLKRIED RVKKLNFSQD SEILARELNR LTLGVIGTGR DATA SEQUENCE IGSRVAXYGL AFGXKVLCYD VVKREDLKEK GCVYTSLDEL LKESDVISLH DATA SEQUENCE VPYTKETHHX INEERISLXK DGVYLINTAR GKVVDTDALY RAYQRGKFSG DATA SEQUENCE LGLDVFEDEE ILILKKYTEG KATDKNLKIL ELACKDNVII TPHIAYYTDK DATA SEQUENCE SLERIREETV KVVKAFVKGD LEQIKGNFVV GPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.571 175.510 0.102 0.000 1.280 2 N CA 0.000 53.099 53.050 0.082 0.000 0.885 2 N CB 0.000 38.532 38.487 0.075 0.000 1.341 3 V N 2.004 121.984 119.914 0.110 0.000 2.495 3 V HA 0.549 4.667 4.120 -0.003 0.000 0.298 3 V C -0.331 175.884 176.094 0.201 0.000 1.031 3 V CA -0.750 61.646 62.300 0.159 0.000 0.871 3 V CB 1.995 33.923 31.823 0.174 0.000 0.988 3 V HN 0.516 nan 8.190 nan 0.000 0.432 4 L N 5.371 126.736 121.223 0.237 0.000 2.325 4 L HA 0.645 4.983 4.340 -0.003 0.000 0.281 4 L C -1.162 175.919 176.870 0.352 0.000 1.004 4 L CA 0.038 55.037 54.840 0.265 0.000 0.823 4 L CB 1.178 43.335 42.059 0.163 0.000 1.236 4 L HN 0.500 nan 8.230 nan 0.000 0.415 5 F N 3.187 123.178 119.950 0.069 0.000 2.444 5 F HA 0.581 5.106 4.527 -0.003 0.000 0.342 5 F C 0.565 176.433 175.800 0.113 0.000 1.121 5 F CA -0.540 57.479 58.000 0.032 0.000 0.997 5 F CB 2.136 41.102 39.000 -0.057 0.000 1.130 5 F HN 0.571 nan 8.300 nan 0.000 0.454 6 T N -1.161 113.479 114.554 0.143 0.000 2.942 6 T HA 0.409 4.757 4.350 -0.003 0.000 0.289 6 T C 0.264 175.035 174.700 0.117 0.000 1.044 6 T CA -0.753 61.434 62.100 0.145 0.000 1.023 6 T CB 1.596 70.498 68.868 0.055 0.000 1.123 6 T HN 0.571 nan 8.240 nan 0.000 0.512 7 S N -0.621 115.159 115.700 0.133 0.000 3.533 7 S HA -0.114 4.354 4.470 -0.003 0.000 0.347 7 S C 0.243 174.907 174.600 0.108 0.000 1.101 7 S CA 0.472 58.748 58.200 0.126 0.000 1.009 7 S CB -2.062 61.232 63.200 0.156 0.000 0.916 7 S HN 0.882 nan 8.310 nan 0.000 0.496 8 V N 2.359 122.359 119.914 0.142 0.000 2.461 8 V HA 0.286 4.404 4.120 -0.003 0.000 0.275 8 V C -1.727 174.441 176.094 0.123 0.000 1.047 8 V CA -1.712 60.684 62.300 0.160 0.000 0.955 8 V CB 0.805 32.775 31.823 0.246 0.000 0.988 8 V HN 0.075 nan 8.190 nan 0.000 0.471 9 P HA 0.109 nan 4.420 nan 0.000 0.271 9 P C 0.436 177.784 177.300 0.081 0.000 1.216 9 P CA -0.166 62.975 63.100 0.069 0.000 0.776 9 P CB 0.664 32.394 31.700 0.050 0.000 0.881 10 Q N 2.486 122.322 119.800 0.060 0.000 2.152 10 Q HA -0.259 4.079 4.340 -0.003 0.000 0.206 10 Q C 1.699 177.728 176.000 0.048 0.000 0.985 10 Q CA 1.936 57.771 55.803 0.053 0.000 0.863 10 Q CB -0.694 28.065 28.738 0.035 0.000 0.904 10 Q HN 0.398 nan 8.270 nan 0.000 0.422 11 E N -0.236 119.986 120.200 0.035 0.000 2.338 11 E HA -0.116 4.232 4.350 -0.003 0.000 0.197 11 E C 0.595 177.203 176.600 0.013 0.000 1.007 11 E CA 1.095 57.505 56.400 0.016 0.000 0.849 11 E CB -0.105 29.594 29.700 -0.002 0.000 0.774 11 E HN 0.399 nan 8.360 nan 0.000 0.506 12 D N -1.129 119.296 120.400 0.041 0.000 2.348 12 D HA -0.026 4.613 4.640 -0.003 0.000 0.211 12 D C 1.636 178.033 176.300 0.162 0.000 0.998 12 D CA 0.188 54.218 54.000 0.050 0.000 0.873 12 D CB 0.277 41.154 40.800 0.127 0.000 0.925 12 D HN 0.075 nan 8.370 nan 0.000 0.524 13 V N 1.738 121.741 119.914 0.149 0.000 2.261 13 V HA -0.175 3.943 4.120 -0.003 0.000 0.246 13 V C -0.604 175.549 176.094 0.099 0.000 1.047 13 V CA 1.750 64.138 62.300 0.146 0.000 1.015 13 V CB -1.274 30.598 31.823 0.082 0.000 0.642 13 V HN 0.151 nan 8.190 nan 0.000 0.446 14 P HA -0.200 nan 4.420 nan 0.000 0.216 14 P C 1.717 179.026 177.300 0.016 0.000 1.150 14 P CA 1.541 64.659 63.100 0.029 0.000 0.837 14 P CB -0.148 31.569 31.700 0.028 0.000 0.786 15 F N -1.075 118.810 119.950 -0.110 0.000 2.134 15 F HA -0.229 4.296 4.527 -0.003 0.000 0.299 15 F C 1.966 177.647 175.800 -0.199 0.000 1.097 15 F CA 1.580 59.465 58.000 -0.192 0.000 1.264 15 F CB -0.723 38.087 39.000 -0.316 0.000 1.001 15 F HN -0.149 nan 8.300 nan 0.000 0.479 16 Y N 0.614 120.907 120.300 -0.012 0.000 2.373 16 Y HA -0.105 4.444 4.550 -0.003 0.000 0.293 16 Y C 2.532 178.265 175.900 -0.279 0.000 1.129 16 Y CA 1.239 59.221 58.100 -0.196 0.000 1.226 16 Y CB -0.979 37.375 38.460 -0.177 0.000 1.000 16 Y HN 0.195 nan 8.280 nan 0.000 0.549 17 Q N -0.290 119.477 119.800 -0.055 0.000 2.050 17 Q HA -0.236 4.103 4.340 -0.003 0.000 0.202 17 Q C 2.079 178.003 176.000 -0.126 0.000 0.980 17 Q CA 1.752 57.501 55.803 -0.090 0.000 0.840 17 Q CB -0.081 28.622 28.738 -0.058 0.000 0.898 17 Q HN 0.330 nan 8.270 nan 0.000 0.424 18 E N 0.664 120.762 120.200 -0.170 0.000 2.047 18 E HA -0.127 4.221 4.350 -0.003 0.000 0.191 18 E C 1.767 178.227 176.600 -0.234 0.000 0.987 18 E CA 1.353 57.640 56.400 -0.188 0.000 0.799 18 E CB -0.259 29.324 29.700 -0.195 0.000 0.752 18 E HN 0.319 nan 8.360 nan 0.000 0.449 19 A N 0.153 122.750 122.820 -0.372 0.000 1.940 19 A HA -0.090 4.228 4.320 -0.003 0.000 0.219 19 A C 1.764 179.251 177.584 -0.161 0.000 1.176 19 A CA 1.478 53.317 52.037 -0.330 0.000 0.631 19 A CB -0.322 18.392 19.000 -0.477 0.000 0.814 19 A HN 0.326 nan 8.150 nan 0.000 0.446 20 L N -0.785 120.355 121.223 -0.139 0.000 3.202 20 L HA 0.139 4.477 4.340 -0.003 0.000 0.278 20 L C 1.460 178.283 176.870 -0.078 0.000 1.268 20 L CA 0.143 54.928 54.840 -0.092 0.000 1.034 20 L CB 0.219 42.208 42.059 -0.117 0.000 1.407 20 L HN 0.491 nan 8.230 nan 0.000 0.581 21 K N -0.890 119.462 120.400 -0.080 0.000 2.439 21 K HA -0.112 4.206 4.320 -0.003 0.000 0.197 21 K C 0.728 177.304 176.600 -0.040 0.000 1.041 21 K CA 1.203 57.453 56.287 -0.061 0.000 0.970 21 K CB -0.145 32.318 32.500 -0.063 0.000 0.773 21 K HN 0.229 nan 8.250 nan 0.000 0.479 22 D N 1.204 121.583 120.400 -0.034 0.000 2.378 22 D HA -0.015 4.623 4.640 -0.003 0.000 0.227 22 D C 0.471 176.767 176.300 -0.007 0.000 1.012 22 D CA 0.544 54.533 54.000 -0.018 0.000 0.905 22 D CB -0.117 40.674 40.800 -0.014 0.000 0.895 22 D HN 0.272 nan 8.370 nan 0.000 0.532 23 L N -1.231 119.986 121.223 -0.011 0.000 2.309 23 L HA 0.390 4.728 4.340 -0.003 0.000 0.261 23 L C -0.018 176.851 176.870 -0.000 0.000 1.021 23 L CA -1.289 53.554 54.840 0.004 0.000 0.823 23 L CB 1.953 44.022 42.059 0.016 0.000 1.366 23 L HN -0.319 nan 8.230 nan 0.000 0.423 24 S N 1.819 117.529 115.700 0.017 0.000 2.485 24 S HA 0.393 4.861 4.470 -0.003 0.000 0.312 24 S C -0.680 173.933 174.600 0.022 0.000 1.102 24 S CA -0.447 57.763 58.200 0.018 0.000 1.066 24 S CB -0.434 62.785 63.200 0.030 0.000 1.102 24 S HN 0.337 nan 8.310 nan 0.000 0.519 25 L N 5.517 126.738 121.223 -0.004 0.000 2.298 25 L HA 0.696 5.034 4.340 -0.003 0.000 0.284 25 L C -0.658 176.204 176.870 -0.013 0.000 1.013 25 L CA -0.422 54.406 54.840 -0.021 0.000 0.824 25 L CB 1.352 43.354 42.059 -0.095 0.000 1.221 25 L HN 0.342 nan 8.230 nan 0.000 0.418 26 K N 5.551 125.976 120.400 0.041 0.000 2.265 26 K HA 0.611 4.929 4.320 -0.003 0.000 0.267 26 K C -1.278 175.369 176.600 0.078 0.000 0.994 26 K CA -0.323 55.988 56.287 0.040 0.000 0.860 26 K CB 0.736 33.316 32.500 0.134 0.000 1.099 26 K HN 0.610 nan 8.250 nan 0.000 0.448 27 I N 5.772 126.303 120.570 -0.064 0.000 2.389 27 I HA 0.272 4.440 4.170 -0.003 0.000 0.288 27 I C -0.846 175.185 176.117 -0.142 0.000 0.999 27 I CA -0.812 60.493 61.300 0.008 0.000 1.129 27 I CB 1.057 39.046 38.000 -0.017 0.000 1.288 27 I HN 0.611 nan 8.210 nan 0.000 0.444 28 Y N 2.970 123.328 120.300 0.097 0.000 2.429 28 Y HA 0.214 4.762 4.550 -0.003 0.000 0.342 28 Y C 1.553 177.501 175.900 0.080 0.000 1.004 28 Y CA -0.608 57.536 58.100 0.074 0.000 1.075 28 Y CB 2.069 40.566 38.460 0.061 0.000 1.214 28 Y HN 0.623 nan 8.280 nan 0.000 0.455 29 T N -3.404 111.269 114.554 0.198 0.000 3.067 29 T HA 0.021 4.370 4.350 -0.003 0.000 0.257 29 T C 0.734 175.514 174.700 0.133 0.000 1.105 29 T CA 0.598 62.784 62.100 0.142 0.000 1.104 29 T CB -0.443 68.480 68.868 0.092 0.000 0.925 29 T HN 0.671 nan 8.240 nan 0.000 0.498 30 T N 1.626 116.277 114.554 0.161 0.000 2.847 30 T HA 0.351 4.699 4.350 -0.003 0.000 0.279 30 T C -0.026 174.722 174.700 0.081 0.000 0.984 30 T CA -0.864 61.297 62.100 0.101 0.000 0.988 30 T CB 0.945 69.865 68.868 0.086 0.000 1.040 30 T HN 0.466 nan 8.240 nan 0.000 0.528 31 D N 0.419 120.844 120.400 0.041 0.000 2.360 31 D HA -0.021 4.617 4.640 -0.003 0.000 0.242 31 D C 1.494 177.775 176.300 -0.031 0.000 1.184 31 D CA -0.721 53.294 54.000 0.027 0.000 0.930 31 D CB 1.229 42.049 40.800 0.033 0.000 1.161 31 D HN 0.311 nan 8.370 nan 0.000 0.447 32 V N 1.681 121.575 119.914 -0.034 0.000 2.380 32 V HA -0.304 3.815 4.120 -0.003 0.000 0.251 32 V C 2.592 178.631 176.094 -0.092 0.000 1.063 32 V CA 3.185 65.438 62.300 -0.078 0.000 1.055 32 V CB -0.920 30.877 31.823 -0.044 0.000 0.657 32 V HN 0.790 nan 8.190 nan 0.000 0.455 33 S N -0.709 114.956 115.700 -0.058 0.000 2.440 33 S HA -0.237 4.231 4.470 -0.003 0.000 0.238 33 S C 1.715 176.273 174.600 -0.070 0.000 1.010 33 S CA 1.718 59.885 58.200 -0.055 0.000 0.972 33 S CB -0.496 62.684 63.200 -0.034 0.000 0.774 33 S HN 0.745 nan 8.310 nan 0.000 0.501 34 K N 0.709 121.056 120.400 -0.089 0.000 2.397 34 K HA 0.344 4.663 4.320 -0.003 0.000 0.202 34 K C -0.814 175.680 176.600 -0.178 0.000 1.022 34 K CA -0.198 56.035 56.287 -0.090 0.000 1.141 34 K CB 1.013 33.486 32.500 -0.046 0.000 0.857 34 K HN 0.216 nan 8.250 nan 0.000 0.514 35 V N 3.194 122.946 119.914 -0.269 0.000 2.465 35 V HA 0.187 4.305 4.120 -0.003 0.000 0.279 35 V C -2.176 173.789 176.094 -0.216 0.000 1.045 35 V CA -2.151 59.878 62.300 -0.451 0.000 0.938 35 V CB 0.889 32.390 31.823 -0.537 0.000 0.986 35 V HN 0.088 nan 8.190 nan 0.000 0.467 36 P HA 0.069 nan 4.420 nan 0.000 0.268 36 P C 0.862 178.140 177.300 -0.036 0.000 1.205 36 P CA -0.042 63.033 63.100 -0.042 0.000 0.771 36 P CB 0.689 32.403 31.700 0.023 0.000 0.858 37 E N 2.527 122.714 120.200 -0.022 0.000 2.118 37 E HA -0.282 4.066 4.350 -0.003 0.000 0.195 37 E C 1.133 177.734 176.600 0.002 0.000 0.992 37 E CA 1.813 58.204 56.400 -0.015 0.000 0.804 37 E CB -0.140 29.554 29.700 -0.010 0.000 0.741 37 E HN 0.533 nan 8.360 nan 0.000 0.458 38 N N 0.622 119.330 118.700 0.013 0.000 2.104 38 N HA -0.202 4.537 4.740 -0.003 0.000 0.190 38 N C 1.636 177.167 175.510 0.035 0.000 1.024 38 N CA 1.381 54.447 53.050 0.025 0.000 0.853 38 N CB -0.252 38.254 38.487 0.031 0.000 1.008 38 N HN 0.108 nan 8.380 nan 0.000 0.424 39 E N 0.786 121.012 120.200 0.044 0.000 2.072 39 E HA -0.030 4.318 4.350 -0.003 0.000 0.191 39 E C 2.152 178.778 176.600 0.042 0.000 0.985 39 E CA 0.517 56.956 56.400 0.066 0.000 0.801 39 E CB -0.351 29.419 29.700 0.117 0.000 0.750 39 E HN 0.460 nan 8.360 nan 0.000 0.452 40 L N 0.677 121.904 121.223 0.007 0.000 2.079 40 L HA -0.207 4.131 4.340 -0.003 0.000 0.210 40 L C 2.469 179.349 176.870 0.016 0.000 1.081 40 L CA 1.327 56.167 54.840 -0.000 0.000 0.752 40 L CB -0.344 41.700 42.059 -0.024 0.000 0.896 40 L HN 0.068 nan 8.230 nan 0.000 0.433 41 K N -0.103 120.309 120.400 0.020 0.000 2.155 41 K HA -0.107 4.211 4.320 -0.003 0.000 0.203 41 K C 2.099 178.720 176.600 0.036 0.000 1.052 41 K CA 0.834 57.137 56.287 0.027 0.000 0.948 41 K CB 0.106 32.620 32.500 0.023 0.000 0.728 41 K HN 0.241 nan 8.250 nan 0.000 0.448 42 K N 0.600 121.025 120.400 0.042 0.000 2.148 42 K HA 0.004 4.322 4.320 -0.003 0.000 0.204 42 K C 0.603 177.237 176.600 0.056 0.000 1.050 42 K CA 0.372 56.688 56.287 0.049 0.000 0.942 42 K CB 0.052 32.585 32.500 0.055 0.000 0.724 42 K HN 0.044 nan 8.250 nan 0.000 0.446 43 A N 2.046 124.900 122.820 0.056 0.000 2.491 43 A HA -0.026 4.292 4.320 -0.003 0.000 0.261 43 A C 0.543 178.162 177.584 0.060 0.000 1.101 43 A CA 0.095 52.169 52.037 0.063 0.000 0.772 43 A CB 0.110 19.143 19.000 0.055 0.000 1.043 43 A HN 0.261 nan 8.150 nan 0.000 0.501 44 E N 1.788 122.032 120.200 0.073 0.000 2.166 44 E HA 0.140 4.488 4.350 -0.003 0.000 0.192 44 E C 0.145 176.770 176.600 0.042 0.000 0.967 44 E CA 0.314 56.765 56.400 0.084 0.000 0.840 44 E CB 0.266 30.043 29.700 0.127 0.000 0.795 44 E HN 0.670 nan 8.360 nan 0.000 0.470 45 L N 1.212 122.451 121.223 0.026 0.000 2.385 45 L HA 0.519 4.857 4.340 -0.003 0.000 0.273 45 L C -1.423 175.441 176.870 -0.012 0.000 0.990 45 L CA -0.631 54.173 54.840 -0.060 0.000 0.821 45 L CB 2.072 44.084 42.059 -0.078 0.000 1.279 45 L HN -0.042 nan 8.230 nan 0.000 0.412 46 I N 3.434 123.967 120.570 -0.061 0.000 2.433 46 I HA 0.419 4.587 4.170 -0.003 0.000 0.292 46 I C -0.815 175.198 176.117 -0.174 0.000 1.001 46 I CA -0.178 61.079 61.300 -0.071 0.000 1.119 46 I CB 2.074 40.047 38.000 -0.044 0.000 1.289 46 I HN 0.637 nan 8.210 nan 0.000 0.438 47 S N 7.086 122.560 115.700 -0.375 0.000 2.478 47 S HA 0.739 5.207 4.470 -0.003 0.000 0.312 47 S C -0.695 173.657 174.600 -0.413 0.000 1.094 47 S CA -0.500 57.360 58.200 -0.567 0.000 1.081 47 S CB 1.025 63.404 63.200 -1.369 0.000 1.007 47 S HN 0.515 nan 8.310 nan 0.000 0.475 48 V N 3.207 122.990 119.914 -0.219 0.000 3.156 48 V HA 0.851 4.969 4.120 -0.003 0.000 0.311 48 V C -0.867 175.237 176.094 0.017 0.000 1.208 48 V CA -0.897 61.362 62.300 -0.068 0.000 1.063 48 V CB 1.372 33.199 31.823 0.006 0.000 1.098 48 V HN 0.845 nan 8.190 nan 0.000 0.452 49 F N -0.528 119.317 119.950 -0.174 0.000 2.814 49 F HA 0.643 5.168 4.527 -0.003 0.000 0.353 49 F C 1.097 176.554 175.800 -0.572 0.000 1.177 49 F CA -0.237 57.585 58.000 -0.297 0.000 1.036 49 F CB 2.181 41.047 39.000 -0.223 0.000 1.455 49 F HN 0.517 nan 8.300 nan 0.000 0.520 50 V N -0.205 118.666 119.914 -1.739 0.000 3.141 50 V HA -0.140 3.978 4.120 -0.003 0.000 0.265 50 V C 0.495 175.829 176.094 -1.267 0.000 1.126 50 V CA 1.384 62.608 62.300 -1.794 0.000 1.141 50 V CB -1.409 29.376 31.823 -1.731 0.000 0.743 50 V HN 0.747 nan 8.190 nan 0.000 0.492 51 Y N 0.234 120.232 120.300 -0.502 0.000 2.457 51 Y HA 0.411 4.959 4.550 -0.003 0.000 0.263 51 Y C 0.819 176.639 175.900 -0.134 0.000 1.164 51 Y CA -1.276 56.677 58.100 -0.244 0.000 1.274 51 Y CB -0.185 38.190 38.460 -0.142 0.000 1.097 51 Y HN 0.307 nan 8.280 nan 0.000 0.523 52 D N 1.553 121.927 120.400 -0.043 0.000 2.339 52 D HA 0.102 4.740 4.640 -0.003 0.000 0.241 52 D C -0.334 176.015 176.300 0.082 0.000 1.183 52 D CA -0.125 53.896 54.000 0.035 0.000 0.859 52 D CB 0.988 41.813 40.800 0.042 0.000 1.067 52 D HN 0.128 nan 8.370 nan 0.000 0.484 53 K N 2.752 123.184 120.400 0.054 0.000 2.219 53 K HA 0.240 4.558 4.320 -0.003 0.000 0.280 53 K C 0.211 176.822 176.600 0.018 0.000 1.104 53 K CA -0.232 56.088 56.287 0.054 0.000 0.925 53 K CB 0.706 33.224 32.500 0.031 0.000 1.261 53 K HN 0.257 nan 8.250 nan 0.000 0.445 54 L N 4.613 125.845 121.223 0.014 0.000 2.536 54 L HA 0.087 4.426 4.340 -0.003 0.000 0.242 54 L C 0.709 177.536 176.870 -0.072 0.000 1.280 54 L CA -0.491 54.325 54.840 -0.040 0.000 1.221 54 L CB -0.815 41.215 42.059 -0.048 0.000 1.449 54 L HN 0.651 nan 8.230 nan 0.000 0.405 55 T N -3.943 110.564 114.554 -0.078 0.000 2.813 55 T HA 0.012 4.360 4.350 -0.003 0.000 0.297 55 T C 1.158 175.728 174.700 -0.218 0.000 1.036 55 T CA -0.469 61.569 62.100 -0.104 0.000 1.044 55 T CB 1.737 70.559 68.868 -0.077 0.000 0.993 55 T HN 0.548 nan 8.240 nan 0.000 0.535 56 E N 0.414 120.454 120.200 -0.266 0.000 2.070 56 E HA -0.300 4.048 4.350 -0.003 0.000 0.197 56 E C 1.955 178.294 176.600 -0.435 0.000 1.004 56 E CA 1.790 57.868 56.400 -0.536 0.000 0.805 56 E CB -0.178 29.336 29.700 -0.310 0.000 0.744 56 E HN 0.878 nan 8.360 nan 0.000 0.451 57 E N 0.011 120.078 120.200 -0.222 0.000 2.049 57 E HA -0.253 4.096 4.350 -0.003 0.000 0.198 57 E C 2.243 178.755 176.600 -0.147 0.000 1.007 57 E CA 1.518 57.829 56.400 -0.147 0.000 0.809 57 E CB -0.200 29.447 29.700 -0.089 0.000 0.749 57 E HN 0.354 nan 8.360 nan 0.000 0.450 58 L N 0.873 122.011 121.223 -0.141 0.000 2.027 58 L HA -0.130 4.208 4.340 -0.003 0.000 0.206 58 L C 2.300 179.091 176.870 -0.131 0.000 1.074 58 L CA 1.474 56.247 54.840 -0.111 0.000 0.745 58 L CB -0.402 41.605 42.059 -0.086 0.000 0.898 58 L HN 0.220 nan 8.230 nan 0.000 0.433 59 L N -1.020 120.076 121.223 -0.212 0.000 2.083 59 L HA -0.184 4.154 4.340 -0.003 0.000 0.209 59 L C 2.415 179.196 176.870 -0.149 0.000 1.083 59 L CA 1.239 55.960 54.840 -0.198 0.000 0.752 59 L CB -0.659 41.206 42.059 -0.324 0.000 0.899 59 L HN 0.235 nan 8.230 nan 0.000 0.433 60 S N -0.657 114.894 115.700 -0.249 0.000 2.440 60 S HA -0.090 4.378 4.470 -0.003 0.000 0.238 60 S C 0.934 175.531 174.600 -0.005 0.000 1.010 60 S CA 1.007 59.172 58.200 -0.059 0.000 0.972 60 S CB -0.168 62.989 63.200 -0.073 0.000 0.774 60 S HN 0.371 nan 8.310 nan 0.000 0.501 64 R N 0.142 120.671 120.500 0.049 0.000 2.334 64 R HA 0.292 4.630 4.340 -0.003 0.000 0.220 64 R C 0.265 176.603 176.300 0.062 0.000 0.917 64 R CA -0.313 55.819 56.100 0.054 0.000 1.073 64 R CB 0.324 30.655 30.300 0.052 0.000 1.056 64 R HN 0.076 nan 8.270 nan 0.000 0.506 65 L N 1.717 122.975 121.223 0.058 0.000 2.361 65 L HA 0.054 4.392 4.340 -0.003 0.000 0.278 65 L C 0.633 177.537 176.870 0.057 0.000 1.113 65 L CA 0.729 55.599 54.840 0.050 0.000 0.849 65 L CB 0.846 42.930 42.059 0.043 0.000 1.155 65 L HN -0.082 nan 8.230 nan 0.000 0.452 66 K N 4.548 124.984 120.400 0.060 0.000 2.287 66 K HA 0.290 4.608 4.320 -0.003 0.000 0.199 66 K C -0.410 176.184 176.600 -0.010 0.000 1.061 66 K CA 0.204 56.556 56.287 0.107 0.000 0.976 66 K CB 0.395 33.090 32.500 0.326 0.000 0.898 66 K HN 0.476 nan 8.250 nan 0.000 0.492 67 L N 1.348 122.447 121.223 -0.206 0.000 2.470 67 L HA 0.446 4.785 4.340 -0.003 0.000 0.268 67 L C -1.684 175.068 176.870 -0.197 0.000 0.964 67 L CA -0.638 54.019 54.840 -0.304 0.000 0.839 67 L CB 1.685 43.242 42.059 -0.836 0.000 1.276 67 L HN -0.026 nan 8.230 nan 0.000 0.403 68 I N 3.974 124.482 120.570 -0.102 0.000 2.304 68 I HA 0.257 4.426 4.170 -0.003 0.000 0.291 68 I C -0.708 175.387 176.117 -0.036 0.000 1.018 68 I CA -0.438 60.818 61.300 -0.074 0.000 1.260 68 I CB 1.014 38.978 38.000 -0.059 0.000 1.390 68 I HN 0.562 nan 8.210 nan 0.000 0.475 69 H N 4.719 123.697 119.070 -0.155 0.000 2.541 69 H HA 0.316 4.870 4.556 -0.003 0.000 0.316 69 H C -0.533 174.744 175.328 -0.086 0.000 1.043 69 H CA -0.257 55.717 56.048 -0.124 0.000 1.232 69 H CB 1.250 30.918 29.762 -0.157 0.000 1.406 69 H HN 0.492 nan 8.280 nan 0.000 0.469 70 T N 4.886 119.203 114.554 -0.395 0.000 2.767 70 T HA 0.235 4.583 4.350 -0.003 0.000 0.288 70 T C 0.428 174.856 174.700 -0.454 0.000 0.963 70 T CA -0.788 61.155 62.100 -0.261 0.000 1.019 70 T CB 0.170 69.085 68.868 0.077 0.000 0.923 70 T HN 0.729 nan 8.240 nan 0.000 0.468 71 R N 3.748 124.092 120.500 -0.260 0.000 4.792 71 R HA 0.289 4.627 4.340 -0.003 0.000 0.205 71 R C -0.014 176.336 176.300 0.084 0.000 1.875 71 R CA -0.305 55.735 56.100 -0.100 0.000 1.588 71 R CB -0.472 29.820 30.300 -0.014 0.000 1.401 71 R HN 0.688 nan 8.270 nan 0.000 0.834 72 S N -2.932 112.825 115.700 0.094 0.000 2.595 72 S HA 0.160 4.628 4.470 -0.003 0.000 0.270 72 S C 0.468 175.211 174.600 0.239 0.000 1.145 72 S CA -1.045 57.259 58.200 0.175 0.000 0.825 72 S CB 1.277 64.451 63.200 -0.043 0.000 1.107 72 S HN -0.098 nan 8.310 nan 0.000 0.461 73 V N 1.163 121.229 119.914 0.253 0.000 2.346 73 V HA 0.212 4.330 4.120 -0.003 0.000 0.244 73 V C 1.871 178.135 176.094 0.283 0.000 1.037 73 V CA 1.732 64.134 62.300 0.170 0.000 1.029 73 V CB -1.186 30.659 31.823 0.036 0.000 0.663 73 V HN 1.088 nan 8.190 nan 0.000 0.454 74 G N -0.156 108.691 108.800 0.079 0.000 2.441 74 G HA2 0.266 4.224 3.960 -0.003 0.000 0.243 74 G HA3 0.266 4.224 3.960 -0.003 0.000 0.243 74 G C -0.096 174.860 174.900 0.093 0.000 1.281 74 G CA -0.010 45.046 45.100 -0.073 0.000 0.854 74 G HN 0.566 nan 8.290 nan 0.000 0.560 75 F N -0.754 119.247 119.950 0.084 0.000 2.837 75 F HA 0.242 4.767 4.527 -0.003 0.000 0.328 75 F C 1.135 176.863 175.800 -0.120 0.000 1.173 75 F CA -0.562 57.386 58.000 -0.088 0.000 1.160 75 F CB 0.395 39.300 39.000 -0.158 0.000 1.115 75 F HN 0.404 nan 8.300 nan 0.000 0.512 76 D N 0.624 121.032 120.400 0.013 0.000 2.371 76 D HA -0.212 4.426 4.640 -0.003 0.000 0.221 76 D C 1.221 177.601 176.300 0.133 0.000 0.986 76 D CA 0.943 55.005 54.000 0.104 0.000 0.899 76 D CB -0.783 40.143 40.800 0.209 0.000 0.902 76 D HN 0.628 nan 8.370 nan 0.000 0.530 77 H N 0.089 119.169 119.070 0.017 0.000 2.539 77 H HA 0.298 4.852 4.556 -0.003 0.000 0.269 77 H C 0.453 175.783 175.328 0.004 0.000 0.980 77 H CA -0.369 55.670 56.048 -0.014 0.000 1.152 77 H CB -0.008 29.695 29.762 -0.099 0.000 1.407 77 H HN 0.133 nan 8.280 nan 0.000 0.564 78 I N 1.978 122.375 120.570 -0.288 0.000 2.406 78 I HA 0.072 4.240 4.170 -0.003 0.000 0.290 78 I C -0.185 175.896 176.117 -0.060 0.000 0.999 78 I CA -0.966 60.216 61.300 -0.197 0.000 1.124 78 I CB 2.105 39.946 38.000 -0.264 0.000 1.289 78 I HN -0.111 nan 8.210 nan 0.000 0.441 79 D N 6.933 127.315 120.400 -0.030 0.000 2.416 79 D HA 0.130 4.768 4.640 -0.003 0.000 0.240 79 D C 0.950 177.276 176.300 0.043 0.000 1.250 79 D CA 0.192 54.202 54.000 0.015 0.000 0.967 79 D CB 0.760 41.566 40.800 0.011 0.000 1.059 79 D HN 0.487 nan 8.370 nan 0.000 0.512 80 L N 2.577 123.809 121.223 0.016 0.000 2.056 80 L HA -0.153 4.185 4.340 -0.003 0.000 0.207 80 L C 1.810 178.684 176.870 0.008 0.000 1.078 80 L CA 0.756 55.588 54.840 -0.012 0.000 0.749 80 L CB -0.213 41.817 42.059 -0.048 0.000 0.901 80 L HN 0.310 nan 8.230 nan 0.000 0.433 81 D N -0.335 120.079 120.400 0.022 0.000 2.126 81 D HA -0.289 4.349 4.640 -0.003 0.000 0.190 81 D C 1.906 178.225 176.300 0.032 0.000 1.001 81 D CA 1.746 55.758 54.000 0.018 0.000 0.841 81 D CB -0.425 40.392 40.800 0.028 0.000 0.949 81 D HN 0.307 nan 8.370 nan 0.000 0.446 82 Y N 1.384 121.665 120.300 -0.032 0.000 2.081 82 Y HA -0.316 4.233 4.550 -0.003 0.000 0.280 82 Y C 2.644 178.526 175.900 -0.031 0.000 1.163 82 Y CA 1.514 59.597 58.100 -0.028 0.000 1.135 82 Y CB -0.540 37.905 38.460 -0.026 0.000 0.970 82 Y HN 0.032 nan 8.280 nan 0.000 0.498 83 C N 0.592 119.946 119.300 0.090 0.000 2.413 83 C HA -0.199 4.259 4.460 -0.003 0.000 0.276 83 C C 2.628 177.567 174.990 -0.085 0.000 1.248 83 C CA 1.557 60.581 59.018 0.010 0.000 1.742 83 C CB -1.058 26.699 27.740 0.029 0.000 2.017 83 C HN 0.551 nan 8.230 nan 0.000 0.481 84 K N 1.045 121.397 120.400 -0.081 0.000 2.002 84 K HA -0.193 4.125 4.320 -0.003 0.000 0.209 84 K C 2.173 178.701 176.600 -0.121 0.000 1.048 84 K CA 1.436 57.670 56.287 -0.088 0.000 0.930 84 K CB -0.314 32.143 32.500 -0.071 0.000 0.714 84 K HN 0.464 nan 8.250 nan 0.000 0.438 85 K N 1.200 121.508 120.400 -0.155 0.000 2.089 85 K HA -0.199 4.120 4.320 -0.003 0.000 0.210 85 K C 1.346 177.810 176.600 -0.227 0.000 1.048 85 K CA 1.566 57.740 56.287 -0.188 0.000 0.926 85 K CB 0.158 32.522 32.500 -0.226 0.000 0.714 85 K HN -0.085 nan 8.250 nan 0.000 0.448 86 K N -0.819 119.393 120.400 -0.313 0.000 2.374 86 K HA 0.075 4.393 4.320 -0.003 0.000 0.196 86 K C 0.718 177.239 176.600 -0.131 0.000 1.023 86 K CA 0.757 56.888 56.287 -0.260 0.000 1.103 86 K CB 0.854 33.120 32.500 -0.389 0.000 0.848 86 K HN 0.514 nan 8.250 nan 0.000 0.528 87 G N 2.200 110.937 108.800 -0.104 0.000 2.160 87 G HA2 -0.270 3.689 3.960 -0.003 0.000 0.251 87 G HA3 -0.270 3.689 3.960 -0.003 0.000 0.251 87 G C 0.143 175.031 174.900 -0.021 0.000 1.008 87 G CA 0.043 45.110 45.100 -0.056 0.000 0.724 87 G HN 0.306 nan 8.290 nan 0.000 0.514 88 I N 0.835 121.392 120.570 -0.022 0.000 2.441 88 I HA 0.310 4.478 4.170 -0.003 0.000 0.287 88 I C 1.228 177.357 176.117 0.021 0.000 1.049 88 I CA -0.647 60.663 61.300 0.016 0.000 1.381 88 I CB 0.806 38.826 38.000 0.032 0.000 1.409 88 I HN -0.001 nan 8.210 nan 0.000 0.523 89 L N 6.730 127.988 121.223 0.057 0.000 2.417 89 L HA 0.386 4.724 4.340 -0.003 0.000 0.268 89 L C -0.417 176.498 176.870 0.076 0.000 1.158 89 L CA -0.509 54.396 54.840 0.108 0.000 0.819 89 L CB 0.874 43.084 42.059 0.251 0.000 1.112 89 L HN 0.311 nan 8.230 nan 0.000 0.458 90 V N 0.864 120.841 119.914 0.105 0.000 2.482 90 V HA 0.359 4.477 4.120 -0.003 0.000 0.295 90 V C 0.042 176.163 176.094 0.044 0.000 1.026 90 V CA -0.654 61.656 62.300 0.018 0.000 0.856 90 V CB 1.735 33.506 31.823 -0.088 0.000 1.001 90 V HN 0.906 nan 8.190 nan 0.000 0.424 91 T N 1.096 115.662 114.554 0.021 0.000 2.945 91 T HA 0.846 5.194 4.350 -0.003 0.000 0.286 91 T C -0.392 174.415 174.700 0.178 0.000 1.025 91 T CA -0.573 61.548 62.100 0.034 0.000 1.039 91 T CB 1.913 70.759 68.868 -0.036 0.000 1.068 91 T HN 0.974 nan 8.240 nan 0.000 0.497 92 H N -0.990 118.116 119.070 0.060 0.000 3.048 92 H HA 0.733 5.287 4.556 -0.003 0.000 0.296 92 H C -1.300 174.127 175.328 0.165 0.000 1.508 92 H CA -1.740 54.352 56.048 0.072 0.000 1.250 92 H CB 1.385 31.239 29.762 0.153 0.000 1.896 92 H HN 0.511 nan 8.280 nan 0.000 0.604 93 I N 1.848 122.390 120.570 -0.047 0.000 2.437 93 I HA 0.209 4.377 4.170 -0.003 0.000 0.279 93 I C -2.046 173.913 176.117 -0.264 0.000 1.028 93 I CA -2.123 59.164 61.300 -0.021 0.000 1.142 93 I CB 2.109 40.257 38.000 0.247 0.000 1.266 93 I HN 0.494 nan 8.210 nan 0.000 0.461 94 P HA 0.008 nan 4.420 nan 0.000 0.231 94 P C 0.604 177.775 177.300 -0.214 0.000 1.168 94 P CA 0.682 63.535 63.100 -0.413 0.000 0.779 94 P CB 0.688 32.267 31.700 -0.202 0.000 0.844 95 A N -0.990 121.730 122.820 -0.168 0.000 2.958 95 A HA 0.286 4.604 4.320 -0.003 0.000 0.214 95 A C 0.783 178.295 177.584 -0.120 0.000 0.902 95 A CA -0.507 51.426 52.037 -0.173 0.000 1.136 95 A CB -1.130 17.826 19.000 -0.073 0.000 1.250 95 A HN 0.039 nan 8.150 nan 0.000 0.497 96 Y N -1.932 118.387 120.300 0.031 0.000 2.224 96 Y HA 0.244 4.792 4.550 -0.003 0.000 0.289 96 Y C 0.872 176.811 175.900 0.065 0.000 1.146 96 Y CA 1.045 59.177 58.100 0.054 0.000 1.182 96 Y CB -0.132 38.374 38.460 0.076 0.000 0.983 96 Y HN 0.515 nan 8.280 nan 0.000 0.524 97 S N 0.310 115.885 115.700 -0.209 0.000 2.828 97 S HA 0.287 4.756 4.470 -0.003 0.000 0.149 97 S C -2.484 172.060 174.600 -0.093 0.000 0.924 97 S CA -0.964 57.235 58.200 -0.001 0.000 1.044 97 S CB 0.187 63.528 63.200 0.236 0.000 1.595 97 S HN -0.006 nan 8.310 nan 0.000 0.454 98 P HA -0.050 nan 4.420 nan 0.000 0.219 98 P C 0.991 178.312 177.300 0.036 0.000 1.146 98 P CA 1.113 64.176 63.100 -0.061 0.000 0.808 98 P CB 0.197 31.856 31.700 -0.068 0.000 0.779 99 E N 0.007 120.250 120.200 0.071 0.000 2.110 99 E HA -0.153 4.195 4.350 -0.003 0.000 0.193 99 E C 2.228 178.943 176.600 0.191 0.000 0.988 99 E CA 1.650 58.141 56.400 0.151 0.000 0.804 99 E CB -0.944 28.843 29.700 0.145 0.000 0.745 99 E HN 0.344 nan 8.360 nan 0.000 0.458 100 S N 0.170 115.974 115.700 0.172 0.000 2.365 100 S HA -0.213 4.256 4.470 -0.003 0.000 0.225 100 S C 2.150 176.896 174.600 0.243 0.000 1.039 100 S CA 1.620 59.940 58.200 0.200 0.000 1.033 100 S CB -0.801 62.534 63.200 0.224 0.000 0.887 100 S HN 0.121 nan 8.310 nan 0.000 0.447 101 V N 2.433 122.489 119.914 0.236 0.000 2.488 101 V HA 0.064 4.183 4.120 -0.003 0.000 0.246 101 V C 3.129 179.400 176.094 0.295 0.000 1.046 101 V CA 1.289 63.748 62.300 0.264 0.000 1.053 101 V CB -1.513 30.446 31.823 0.226 0.000 0.679 101 V HN 0.677 nan 8.190 nan 0.000 0.458 102 A N -0.090 122.883 122.820 0.254 0.000 1.898 102 A HA -0.218 4.100 4.320 -0.003 0.000 0.216 102 A C 2.193 180.086 177.584 0.515 0.000 1.181 102 A CA 1.802 54.023 52.037 0.306 0.000 0.620 102 A CB -0.402 18.698 19.000 0.167 0.000 0.819 102 A HN 0.599 nan 8.150 nan 0.000 0.442 103 E N -1.479 118.987 120.200 0.443 0.000 2.047 103 E HA -0.219 4.130 4.350 -0.003 0.000 0.191 103 E C 1.970 178.737 176.600 0.279 0.000 0.987 103 E CA 1.293 57.879 56.400 0.310 0.000 0.799 103 E CB -0.286 29.529 29.700 0.191 0.000 0.752 103 E HN 0.827 nan 8.360 nan 0.000 0.449 104 H N 0.421 119.606 119.070 0.193 0.000 2.353 104 H HA -0.113 4.441 4.556 -0.003 0.000 0.298 104 H C 2.027 177.442 175.328 0.145 0.000 1.103 104 H CA 2.170 58.310 56.048 0.153 0.000 1.293 104 H CB -0.158 29.696 29.762 0.153 0.000 1.372 104 H HN 0.021 nan 8.280 nan 0.000 0.501 105 T N -0.323 114.384 114.554 0.256 0.000 2.684 105 T HA -0.183 4.165 4.350 -0.003 0.000 0.267 105 T C 1.698 176.385 174.700 -0.021 0.000 1.036 105 T CA 1.594 63.785 62.100 0.152 0.000 1.148 105 T CB -0.533 68.509 68.868 0.290 0.000 0.863 105 T HN 0.232 nan 8.240 nan 0.000 0.436 106 F N 1.620 121.618 119.950 0.080 0.000 2.325 106 F HA 0.271 4.796 4.527 -0.004 0.000 0.299 106 F C 1.768 177.512 175.800 -0.094 0.000 1.090 106 F CA -0.070 57.928 58.000 -0.004 0.000 1.392 106 F CB -0.538 38.495 39.000 0.054 0.000 1.053 106 F HN 0.107 nan 8.300 nan 0.000 0.521 110 L N 1.379 122.446 121.223 -0.261 0.000 2.083 110 L HA -0.170 4.168 4.340 -0.003 0.000 0.209 110 L C 2.386 179.163 176.870 -0.154 0.000 1.083 110 L CA 2.119 56.837 54.840 -0.203 0.000 0.752 110 L CB -0.641 41.334 42.059 -0.141 0.000 0.899 110 L HN 0.350 nan 8.230 nan 0.000 0.433 111 T N 0.169 114.645 114.554 -0.131 0.000 2.720 111 T HA -0.181 4.167 4.350 -0.003 0.000 0.268 111 T C 1.913 176.566 174.700 -0.078 0.000 1.037 111 T CA 1.344 63.389 62.100 -0.091 0.000 1.144 111 T CB -0.197 68.622 68.868 -0.082 0.000 0.864 111 T HN 0.198 nan 8.240 nan 0.000 0.444 112 L N 0.286 121.449 121.223 -0.099 0.000 2.044 112 L HA -0.002 4.336 4.340 -0.003 0.000 0.205 112 L C 2.646 179.482 176.870 -0.056 0.000 1.075 112 L CA 0.735 55.557 54.840 -0.030 0.000 0.747 112 L CB -0.501 41.574 42.059 0.027 0.000 0.903 112 L HN 0.106 nan 8.230 nan 0.000 0.435 113 V N -0.386 119.362 119.914 -0.277 0.000 2.548 113 V HA -0.161 3.957 4.120 -0.003 0.000 0.249 113 V C 2.099 178.130 176.094 -0.106 0.000 1.055 113 V CA 1.317 63.432 62.300 -0.308 0.000 1.065 113 V CB -0.399 31.156 31.823 -0.448 0.000 0.681 113 V HN 0.344 nan 8.190 nan 0.000 0.462 114 K N 0.047 120.390 120.400 -0.095 0.000 2.444 114 K HA 0.185 4.503 4.320 -0.003 0.000 0.193 114 K C 0.611 177.195 176.600 -0.027 0.000 1.024 114 K CA -0.096 56.160 56.287 -0.052 0.000 1.077 114 K CB -0.131 32.336 32.500 -0.056 0.000 0.833 114 K HN 0.443 nan 8.250 nan 0.000 0.517 115 R N 0.602 121.095 120.500 -0.011 0.000 3.422 115 R HA -0.170 4.168 4.340 -0.003 0.000 0.267 115 R C 0.821 177.112 176.300 -0.015 0.000 1.074 115 R CA 0.202 56.304 56.100 0.005 0.000 0.718 115 R CB -2.519 27.789 30.300 0.014 0.000 1.157 115 R HN 0.165 nan 8.270 nan 0.000 0.440 116 L N -0.070 121.137 121.223 -0.025 0.000 2.141 116 L HA -0.139 4.199 4.340 -0.003 0.000 0.209 116 L C 2.622 179.472 176.870 -0.033 0.000 1.094 116 L CA 1.518 56.338 54.840 -0.034 0.000 0.763 116 L CB -0.358 41.679 42.059 -0.036 0.000 0.908 116 L HN 0.292 nan 8.230 nan 0.000 0.437 117 K N 0.549 120.935 120.400 -0.023 0.000 2.025 117 K HA -0.212 4.106 4.320 -0.003 0.000 0.207 117 K C 2.340 178.926 176.600 -0.023 0.000 1.049 117 K CA 1.253 57.527 56.287 -0.021 0.000 0.933 117 K CB 0.018 32.511 32.500 -0.013 0.000 0.714 117 K HN 0.110 nan 8.250 nan 0.000 0.438 118 R N 0.746 121.236 120.500 -0.017 0.000 2.092 118 R HA -0.084 4.254 4.340 -0.003 0.000 0.231 118 R C 2.101 178.377 176.300 -0.039 0.000 1.119 118 R CA 1.309 57.397 56.100 -0.019 0.000 0.970 118 R CB -0.207 30.088 30.300 -0.008 0.000 0.864 118 R HN 0.183 nan 8.270 nan 0.000 0.440 119 I N 0.798 121.338 120.570 -0.050 0.000 2.252 119 I HA -0.233 3.936 4.170 -0.003 0.000 0.245 119 I C 2.570 178.621 176.117 -0.110 0.000 1.102 119 I CA 1.477 62.727 61.300 -0.084 0.000 1.385 119 I CB -0.377 37.573 38.000 -0.084 0.000 1.064 119 I HN 0.386 nan 8.210 nan 0.000 0.414 120 E N 1.166 121.317 120.200 -0.082 0.000 2.085 120 E HA -0.278 4.070 4.350 -0.003 0.000 0.194 120 E C 1.632 178.192 176.600 -0.067 0.000 0.994 120 E CA 1.713 58.067 56.400 -0.078 0.000 0.801 120 E CB 0.047 29.718 29.700 -0.048 0.000 0.743 120 E HN 0.405 nan 8.360 nan 0.000 0.453 121 D N 0.193 120.564 120.400 -0.048 0.000 2.133 121 D HA -0.174 4.464 4.640 -0.003 0.000 0.195 121 D C 2.102 178.378 176.300 -0.041 0.000 0.997 121 D CA 1.138 55.118 54.000 -0.034 0.000 0.840 121 D CB -0.217 40.569 40.800 -0.023 0.000 0.947 121 D HN 0.206 nan 8.370 nan 0.000 0.452 122 R N 0.179 120.641 120.500 -0.064 0.000 2.066 122 R HA -0.022 4.316 4.340 -0.003 0.000 0.232 122 R C 2.482 178.721 176.300 -0.100 0.000 1.131 122 R CA 0.524 56.583 56.100 -0.068 0.000 0.955 122 R CB -0.473 29.779 30.300 -0.079 0.000 0.851 122 R HN 0.043 nan 8.270 nan 0.000 0.432 123 V N 1.575 121.363 119.914 -0.210 0.000 2.332 123 V HA -0.278 3.840 4.120 -0.003 0.000 0.248 123 V C 2.042 178.111 176.094 -0.042 0.000 1.055 123 V CA 1.757 63.863 62.300 -0.323 0.000 1.038 123 V CB -0.386 31.170 31.823 -0.446 0.000 0.651 123 V HN 0.281 nan 8.190 nan 0.000 0.450 124 K N -0.038 120.346 120.400 -0.027 0.000 2.152 124 K HA -0.171 4.147 4.320 -0.003 0.000 0.206 124 K C 1.685 178.312 176.600 0.045 0.000 1.048 124 K CA 1.324 57.623 56.287 0.020 0.000 0.933 124 K CB -0.130 32.373 32.500 0.004 0.000 0.721 124 K HN 0.424 nan 8.250 nan 0.000 0.447 125 K N 0.395 120.820 120.400 0.040 0.000 2.446 125 K HA 0.094 4.412 4.320 -0.003 0.000 0.203 125 K C -0.317 176.339 176.600 0.094 0.000 1.027 125 K CA -0.069 56.249 56.287 0.052 0.000 1.166 125 K CB 0.396 32.914 32.500 0.031 0.000 0.869 125 K HN -0.041 nan 8.250 nan 0.000 0.504 126 L N 0.578 121.902 121.223 0.168 0.000 4.040 126 L HA -0.245 4.093 4.340 -0.003 0.000 0.410 126 L C -0.470 176.588 176.870 0.314 0.000 1.187 126 L CA 0.541 55.550 54.840 0.281 0.000 0.956 126 L CB -1.750 40.391 42.059 0.137 0.000 2.022 126 L HN 0.339 nan 8.230 nan 0.000 0.897 127 N N -0.129 118.703 118.700 0.220 0.000 2.558 127 N HA 0.272 5.010 4.740 -0.003 0.000 0.233 127 N C 0.346 175.944 175.510 0.146 0.000 1.038 127 N CA -0.183 52.962 53.050 0.159 0.000 0.934 127 N CB 0.022 38.544 38.487 0.058 0.000 1.175 127 N HN 0.225 nan 8.380 nan 0.000 0.512 128 F N 0.669 120.621 119.950 0.003 0.000 2.639 128 F HA 0.160 4.688 4.527 0.001 0.000 0.300 128 F C 1.437 177.239 175.800 0.003 0.000 1.109 128 F CA -0.623 57.379 58.000 0.003 0.000 1.335 128 F CB 0.221 39.223 39.000 0.003 0.000 1.014 128 F HN 0.325 nan 8.300 nan 0.000 0.537 129 S N -0.060 115.719 115.700 0.132 0.000 2.634 129 S HA 0.398 4.866 4.470 -0.003 0.000 0.261 129 S C -0.340 174.285 174.600 0.042 0.000 1.271 129 S CA -0.660 57.587 58.200 0.079 0.000 0.985 129 S CB 0.985 64.219 63.200 0.057 0.000 0.968 129 S HN 0.323 nan 8.310 nan 0.000 0.568 130 Q N 0.873 120.693 119.800 0.033 0.000 2.340 130 Q HA 0.620 4.958 4.340 -0.003 0.000 0.268 130 Q C -1.526 174.482 176.000 0.013 0.000 1.031 130 Q CA -0.640 55.174 55.803 0.018 0.000 0.804 130 Q CB 1.803 30.553 28.738 0.020 0.000 1.286 130 Q HN 0.894 nan 8.270 nan 0.000 0.448 131 D N -1.046 119.358 120.400 0.007 0.000 2.692 131 D HA 0.095 4.733 4.640 -0.003 0.000 0.303 131 D C 0.316 176.617 176.300 0.003 0.000 1.278 131 D CA -0.527 53.477 54.000 0.006 0.000 0.852 131 D CB 0.218 41.021 40.800 0.006 0.000 1.375 131 D HN 0.310 nan 8.370 nan 0.000 0.453 132 S N -0.740 114.961 115.700 0.002 0.000 2.420 132 S HA -0.266 4.203 4.470 -0.003 0.000 0.237 132 S C 1.166 175.765 174.600 -0.001 0.000 1.023 132 S CA 1.336 59.536 58.200 0.001 0.000 0.991 132 S CB -0.741 62.458 63.200 -0.002 0.000 0.792 132 S HN 0.559 nan 8.310 nan 0.000 0.488 133 E N 1.106 121.304 120.200 -0.003 0.000 2.338 133 E HA -0.009 4.339 4.350 -0.003 0.000 0.197 133 E C 1.581 178.180 176.600 -0.003 0.000 1.007 133 E CA 1.241 57.638 56.400 -0.004 0.000 0.849 133 E CB -0.340 29.357 29.700 -0.006 0.000 0.774 133 E HN 0.956 nan 8.360 nan 0.000 0.506 134 I N -1.781 118.787 120.570 -0.003 0.000 4.009 134 I HA 0.203 4.371 4.170 -0.003 0.000 0.331 134 I C 0.132 176.250 176.117 0.002 0.000 1.462 134 I CA -0.773 60.524 61.300 -0.004 0.000 1.117 134 I CB 0.325 38.315 38.000 -0.016 0.000 1.091 134 I HN -0.124 nan 8.210 nan 0.000 0.410 135 L N 3.055 124.281 121.223 0.006 0.000 2.562 135 L HA 0.425 4.763 4.340 -0.003 0.000 0.271 135 L C 0.673 177.553 176.870 0.018 0.000 1.167 135 L CA 0.306 55.152 54.840 0.010 0.000 0.917 135 L CB 0.191 42.256 42.059 0.010 0.000 1.187 135 L HN 0.383 nan 8.230 nan 0.000 0.482 136 A N 6.514 129.343 122.820 0.014 0.000 2.252 136 A HA 0.762 5.080 4.320 -0.003 0.000 0.305 136 A C 0.236 177.833 177.584 0.022 0.000 1.097 136 A CA -0.512 51.534 52.037 0.016 0.000 0.849 136 A CB 0.592 19.591 19.000 -0.002 0.000 1.142 136 A HN 0.810 nan 8.150 nan 0.000 0.499 137 R N -0.383 120.129 120.500 0.021 0.000 2.875 137 R HA 0.525 4.863 4.340 -0.003 0.000 0.251 137 R C -0.934 175.360 176.300 -0.009 0.000 1.123 137 R CA -0.654 55.458 56.100 0.021 0.000 1.064 137 R CB 1.353 31.687 30.300 0.056 0.000 1.205 137 R HN 0.804 nan 8.270 nan 0.000 0.503 138 E N 1.175 121.375 120.200 0.000 0.000 2.183 138 E HA 0.158 4.506 4.350 -0.003 0.000 0.271 138 E C 0.676 177.273 176.600 -0.006 0.000 0.919 138 E CA -0.322 56.077 56.400 -0.001 0.000 0.781 138 E CB 1.910 31.625 29.700 0.024 0.000 1.140 138 E HN 0.397 nan 8.360 nan 0.000 0.402 139 L N 2.331 123.542 121.223 -0.021 0.000 2.083 139 L HA -0.249 4.089 4.340 -0.003 0.000 0.209 139 L C 2.043 178.952 176.870 0.064 0.000 1.083 139 L CA 1.808 56.641 54.840 -0.012 0.000 0.752 139 L CB -0.674 41.349 42.059 -0.060 0.000 0.899 139 L HN 0.599 nan 8.230 nan 0.000 0.433 140 N N -0.415 118.341 118.700 0.094 0.000 2.453 140 N HA -0.183 4.556 4.740 -0.003 0.000 0.183 140 N C 1.765 177.316 175.510 0.068 0.000 1.041 140 N CA 0.735 53.845 53.050 0.101 0.000 0.900 140 N CB -0.152 38.396 38.487 0.101 0.000 0.961 140 N HN 0.154 nan 8.380 nan 0.000 0.443 141 R N -0.148 120.384 120.500 0.053 0.000 2.299 141 R HA 0.239 4.577 4.340 -0.003 0.000 0.197 141 R C 0.046 176.373 176.300 0.046 0.000 0.971 141 R CA 0.151 56.278 56.100 0.044 0.000 1.030 141 R CB -0.087 30.235 30.300 0.037 0.000 0.932 141 R HN 0.363 nan 8.270 nan 0.000 0.477 142 L N 0.093 121.345 121.223 0.049 0.000 2.332 142 L HA 0.377 4.715 4.340 -0.003 0.000 0.269 142 L C 0.081 176.985 176.870 0.057 0.000 1.016 142 L CA -0.745 54.125 54.840 0.050 0.000 0.809 142 L CB 1.785 43.867 42.059 0.037 0.000 1.280 142 L HN -0.227 nan 8.230 nan 0.000 0.447 143 T N 2.456 117.043 114.554 0.056 0.000 2.744 143 T HA 0.430 4.778 4.350 -0.003 0.000 0.291 143 T C -0.468 174.267 174.700 0.058 0.000 0.957 143 T CA -0.328 61.806 62.100 0.056 0.000 1.002 143 T CB 1.239 70.135 68.868 0.048 0.000 0.919 143 T HN 0.203 nan 8.240 nan 0.000 0.468 144 L N 3.622 124.884 121.223 0.066 0.000 2.292 144 L HA 0.717 5.055 4.340 -0.003 0.000 0.284 144 L C 0.348 177.253 176.870 0.059 0.000 1.065 144 L CA 0.013 54.892 54.840 0.066 0.000 0.806 144 L CB 0.735 42.857 42.059 0.104 0.000 1.175 144 L HN 0.713 nan 8.230 nan 0.000 0.431 145 G N 5.013 113.847 108.800 0.058 0.000 2.468 145 G HA2 0.551 4.509 3.960 -0.003 0.000 0.315 145 G HA3 0.551 4.509 3.960 -0.003 0.000 0.315 145 G C -1.354 173.593 174.900 0.079 0.000 1.203 145 G CA -0.389 44.746 45.100 0.058 0.000 0.962 145 G HN 0.488 nan 8.290 nan 0.000 0.476 146 V N 4.608 124.570 119.914 0.081 0.000 2.333 146 V HA 0.306 4.424 4.120 -0.003 0.000 0.274 146 V C 0.163 176.347 176.094 0.151 0.000 1.028 146 V CA -0.528 61.849 62.300 0.129 0.000 0.851 146 V CB 1.103 32.974 31.823 0.079 0.000 1.000 146 V HN 0.631 nan 8.190 nan 0.000 0.456 147 I N 4.971 125.654 120.570 0.188 0.000 2.287 147 I HA 0.619 4.787 4.170 -0.003 0.000 0.290 147 I C 0.829 177.079 176.117 0.223 0.000 1.069 147 I CA 0.074 61.509 61.300 0.226 0.000 1.237 147 I CB 0.885 38.987 38.000 0.170 0.000 1.418 147 I HN 0.868 nan 8.210 nan 0.000 0.481 148 G N 3.473 112.397 108.800 0.205 0.000 3.238 148 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.684 148 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.684 148 G C -0.068 174.911 174.900 0.132 0.000 1.156 148 G CA -0.352 44.846 45.100 0.165 0.000 1.048 148 G HN 0.714 nan 8.290 nan 0.000 0.462 149 T N 0.610 115.223 114.554 0.099 0.000 3.255 149 T HA 0.661 5.009 4.350 -0.003 0.000 0.243 149 T C 1.291 176.024 174.700 0.055 0.000 1.057 149 T CA 0.694 62.830 62.100 0.060 0.000 1.121 149 T CB 0.956 69.869 68.868 0.075 0.000 1.104 149 T HN 1.515 nan 8.240 nan 0.000 0.571 150 G N 1.392 110.218 108.800 0.045 0.000 2.582 150 G HA2 0.301 4.259 3.960 -0.003 0.000 0.232 150 G HA3 0.301 4.259 3.960 -0.003 0.000 0.232 150 G C 1.030 175.928 174.900 -0.003 0.000 1.458 150 G CA -0.953 44.167 45.100 0.033 0.000 1.062 150 G HN 0.394 nan 8.290 nan 0.000 0.566 151 R N -1.026 119.472 120.500 -0.005 0.000 2.091 151 R HA -0.064 4.274 4.340 -0.003 0.000 0.238 151 R C 2.468 178.728 176.300 -0.066 0.000 1.136 151 R CA 1.400 57.481 56.100 -0.032 0.000 0.959 151 R CB -0.404 29.876 30.300 -0.034 0.000 0.856 151 R HN 0.442 nan 8.270 nan 0.000 0.437 152 I N -0.447 120.086 120.570 -0.062 0.000 2.339 152 I HA -0.062 4.106 4.170 -0.003 0.000 0.245 152 I C 2.581 178.543 176.117 -0.259 0.000 1.096 152 I CA 1.103 62.339 61.300 -0.107 0.000 1.408 152 I CB -0.596 37.395 38.000 -0.014 0.000 1.092 152 I HN 0.257 nan 8.210 nan 0.000 0.423 153 G N 0.805 109.456 108.800 -0.249 0.000 2.450 153 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.220 153 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.220 153 G C 1.807 176.580 174.900 -0.212 0.000 1.130 153 G CA 1.185 46.081 45.100 -0.341 0.000 0.760 153 G HN 0.503 nan 8.290 nan 0.000 0.557 154 S N 0.609 116.222 115.700 -0.144 0.000 2.371 154 S HA -0.030 4.438 4.470 -0.003 0.000 0.224 154 S C 2.248 176.730 174.600 -0.198 0.000 1.029 154 S CA 0.940 59.068 58.200 -0.120 0.000 0.978 154 S CB -0.298 62.862 63.200 -0.066 0.000 0.833 154 S HN 0.434 nan 8.310 nan 0.000 0.466 155 R N 0.759 121.098 120.500 -0.269 0.000 2.081 155 R HA 0.030 4.368 4.340 -0.003 0.000 0.235 155 R C 2.347 178.218 176.300 -0.716 0.000 1.131 155 R CA 1.374 57.175 56.100 -0.500 0.000 0.960 155 R CB -0.885 29.142 30.300 -0.455 0.000 0.856 155 R HN 0.320 nan 8.270 nan 0.000 0.436 156 V N 1.658 121.328 119.914 -0.407 0.000 2.287 156 V HA -0.214 3.904 4.120 -0.003 0.000 0.248 156 V C 1.593 177.696 176.094 0.015 0.000 1.053 156 V CA 1.493 63.730 62.300 -0.105 0.000 1.027 156 V CB -0.772 30.994 31.823 -0.094 0.000 0.646 156 V HN 0.423 nan 8.190 nan 0.000 0.447 160 G N 1.471 110.356 108.800 0.142 0.000 2.440 160 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.218 160 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.218 160 G C 1.588 176.615 174.900 0.212 0.000 1.154 160 G CA 1.522 46.826 45.100 0.341 0.000 0.767 160 G HN 0.277 nan 8.290 nan 0.000 0.552 161 L N 0.757 122.045 121.223 0.108 0.000 2.042 161 L HA -0.111 4.227 4.340 -0.003 0.000 0.210 161 L C 3.416 180.304 176.870 0.030 0.000 1.076 161 L CA 1.094 55.970 54.840 0.059 0.000 0.749 161 L CB -0.472 41.600 42.059 0.022 0.000 0.893 161 L HN 0.306 nan 8.230 nan 0.000 0.432 162 A N -0.475 122.333 122.820 -0.020 0.000 2.024 162 A HA -0.197 4.121 4.320 -0.003 0.000 0.220 162 A C 1.829 179.267 177.584 -0.243 0.000 1.164 162 A CA 1.544 53.488 52.037 -0.156 0.000 0.643 162 A CB -0.708 18.141 19.000 -0.251 0.000 0.806 162 A HN 0.392 nan 8.150 nan 0.000 0.451 163 F N -0.516 119.418 119.950 -0.027 0.000 2.765 163 F HA 0.392 4.917 4.527 -0.004 0.000 0.302 163 F C 1.583 177.396 175.800 0.022 0.000 1.111 163 F CA 0.566 58.566 58.000 0.000 0.000 1.359 163 F CB -0.189 38.833 39.000 0.038 0.000 1.097 163 F HN 0.462 nan 8.300 nan 0.000 0.577 167 V N 5.771 125.709 119.914 0.041 0.000 2.357 167 V HA 0.418 4.537 4.120 -0.003 0.000 0.284 167 V C -0.072 176.017 176.094 -0.007 0.000 1.018 167 V CA -0.740 61.578 62.300 0.029 0.000 0.841 167 V CB 1.113 32.949 31.823 0.022 0.000 0.991 167 V HN 0.613 nan 8.190 nan 0.000 0.437 168 L N 4.151 125.374 121.223 -0.001 0.000 2.343 168 L HA 0.657 4.995 4.340 -0.003 0.000 0.275 168 L C -0.437 176.399 176.870 -0.056 0.000 1.056 168 L CA -0.247 54.582 54.840 -0.017 0.000 0.804 168 L CB 1.660 43.733 42.059 0.024 0.000 1.203 168 L HN 0.585 nan 8.230 nan 0.000 0.440 169 C N 1.359 120.578 119.300 -0.134 0.000 2.698 169 C HA 0.527 4.985 4.460 -0.003 0.000 0.309 169 C C -0.935 174.054 174.990 -0.003 0.000 1.186 169 C CA -0.859 58.017 59.018 -0.237 0.000 1.474 169 C CB 1.690 28.944 27.740 -0.810 0.000 2.020 169 C HN 0.649 nan 8.230 nan 0.000 0.474 170 Y N 2.546 122.853 120.300 0.011 0.000 2.354 170 Y HA 0.653 5.201 4.550 -0.003 0.000 0.330 170 Y C -0.738 175.279 175.900 0.194 0.000 1.011 170 Y CA -0.053 58.135 58.100 0.147 0.000 1.099 170 Y CB 0.835 39.353 38.460 0.096 0.000 1.179 170 Y HN 0.781 nan 8.280 nan 0.000 0.442 171 D N 3.241 123.442 120.400 -0.332 0.000 2.623 171 D HA 0.187 4.826 4.640 -0.003 0.000 0.241 171 D C 0.183 176.248 176.300 -0.391 0.000 1.241 171 D CA -0.226 53.615 54.000 -0.265 0.000 0.788 171 D CB 2.419 43.270 40.800 0.084 0.000 1.413 171 D HN 0.478 nan 8.370 nan 0.000 0.429 172 V N -0.306 119.446 119.914 -0.269 0.000 3.129 172 V HA 0.223 4.341 4.120 -0.003 0.000 0.259 172 V C 0.570 176.580 176.094 -0.140 0.000 1.116 172 V CA 0.524 62.711 62.300 -0.190 0.000 1.127 172 V CB -0.034 31.728 31.823 -0.101 0.000 0.742 172 V HN 0.267 nan 8.190 nan 0.000 0.474 173 V N 3.017 122.862 119.914 -0.116 0.000 2.313 173 V HA 0.459 4.577 4.120 -0.003 0.000 0.278 173 V C -0.104 175.888 176.094 -0.169 0.000 1.017 173 V CA -0.938 61.298 62.300 -0.107 0.000 0.823 173 V CB 1.181 32.977 31.823 -0.045 0.000 1.010 173 V HN 0.297 nan 8.190 nan 0.000 0.443 174 K N 4.622 124.838 120.400 -0.307 0.000 2.298 174 K HA 0.446 4.764 4.320 -0.003 0.000 0.280 174 K C -0.056 176.389 176.600 -0.258 0.000 1.032 174 K CA -0.130 55.812 56.287 -0.575 0.000 0.958 174 K CB 0.924 33.043 32.500 -0.634 0.000 0.978 174 K HN 0.519 nan 8.250 nan 0.000 0.472 175 R N 1.856 122.286 120.500 -0.117 0.000 2.343 175 R HA 0.062 4.401 4.340 -0.003 0.000 0.320 175 R C 0.782 177.125 176.300 0.073 0.000 0.956 175 R CA -0.455 55.670 56.100 0.041 0.000 0.836 175 R CB 1.190 31.567 30.300 0.129 0.000 1.151 175 R HN 0.566 nan 8.270 nan 0.000 0.450 176 E N 2.193 122.408 120.200 0.024 0.000 2.107 176 E HA -0.187 4.161 4.350 -0.003 0.000 0.191 176 E C 1.068 177.699 176.600 0.052 0.000 0.982 176 E CA 1.932 58.351 56.400 0.033 0.000 0.809 176 E CB 0.173 29.878 29.700 0.008 0.000 0.756 176 E HN 0.660 nan 8.360 nan 0.000 0.459 177 D N 0.450 120.876 120.400 0.043 0.000 2.133 177 D HA -0.241 4.397 4.640 -0.003 0.000 0.195 177 D C 1.963 178.291 176.300 0.046 0.000 0.997 177 D CA 1.313 55.335 54.000 0.036 0.000 0.840 177 D CB -0.729 40.085 40.800 0.023 0.000 0.947 177 D HN 0.355 nan 8.370 nan 0.000 0.452 178 L N -0.258 121.011 121.223 0.076 0.000 2.056 178 L HA -0.061 4.277 4.340 -0.003 0.000 0.207 178 L C 2.643 179.560 176.870 0.077 0.000 1.078 178 L CA 1.154 56.034 54.840 0.066 0.000 0.749 178 L CB -0.395 41.708 42.059 0.073 0.000 0.901 178 L HN -0.017 nan 8.230 nan 0.000 0.433 179 K N -0.160 120.322 120.400 0.136 0.000 2.103 179 K HA -0.166 4.152 4.320 -0.003 0.000 0.207 179 K C 1.976 178.614 176.600 0.064 0.000 1.048 179 K CA 1.062 57.419 56.287 0.117 0.000 0.930 179 K CB -0.045 32.534 32.500 0.132 0.000 0.716 179 K HN 0.220 nan 8.250 nan 0.000 0.444 180 E N 0.909 121.139 120.200 0.050 0.000 2.274 180 E HA -0.112 4.236 4.350 -0.003 0.000 0.194 180 E C 1.382 177.996 176.600 0.023 0.000 0.996 180 E CA 0.997 57.416 56.400 0.032 0.000 0.840 180 E CB 0.125 29.840 29.700 0.025 0.000 0.772 180 E HN 0.298 nan 8.360 nan 0.000 0.491 181 K N -0.738 119.675 120.400 0.022 0.000 2.459 181 K HA 0.080 4.398 4.320 -0.003 0.000 0.193 181 K C 1.118 177.726 176.600 0.013 0.000 1.030 181 K CA 0.576 56.870 56.287 0.011 0.000 1.026 181 K CB 0.575 33.076 32.500 0.002 0.000 0.809 181 K HN 0.192 nan 8.250 nan 0.000 0.504 182 G N 0.748 109.561 108.800 0.020 0.000 2.211 182 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.201 182 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.201 182 G C 0.290 175.199 174.900 0.015 0.000 0.997 182 G CA -0.446 44.666 45.100 0.020 0.000 0.652 182 G HN 0.264 nan 8.290 nan 0.000 0.500 183 C N 0.817 120.118 119.300 0.001 0.000 2.679 183 C HA 0.532 4.990 4.460 -0.003 0.000 0.417 183 C C 1.039 176.018 174.990 -0.018 0.000 1.302 183 C CA -0.168 58.828 59.018 -0.038 0.000 1.973 183 C CB 0.865 28.542 27.740 -0.105 0.000 2.715 183 C HN 0.410 nan 8.230 nan 0.000 0.628 184 V N 3.034 122.923 119.914 -0.043 0.000 2.444 184 V HA 0.284 4.402 4.120 -0.003 0.000 0.294 184 V C -0.662 175.427 176.094 -0.008 0.000 1.022 184 V CA -0.494 61.822 62.300 0.026 0.000 0.850 184 V CB 0.859 32.706 31.823 0.040 0.000 0.992 184 V HN 0.772 nan 8.190 nan 0.000 0.426 185 Y N 3.298 123.626 120.300 0.045 0.000 2.309 185 Y HA 0.536 5.084 4.550 -0.003 0.000 0.327 185 Y C 1.094 177.039 175.900 0.074 0.000 1.172 185 Y CA 0.324 58.459 58.100 0.057 0.000 1.280 185 Y CB 1.626 40.105 38.460 0.030 0.000 1.234 185 Y HN 0.802 nan 8.280 nan 0.000 0.512 186 T N -1.975 112.730 114.554 0.252 0.000 2.696 186 T HA 0.542 4.890 4.350 -0.003 0.000 0.291 186 T C -0.324 174.545 174.700 0.281 0.000 1.095 186 T CA -1.036 61.187 62.100 0.204 0.000 1.026 186 T CB 0.807 69.753 68.868 0.129 0.000 1.390 186 T HN 0.574 nan 8.240 nan 0.000 0.513 187 S N 0.300 116.122 115.700 0.204 0.000 2.593 187 S HA 0.274 4.742 4.470 -0.003 0.000 0.269 187 S C 1.294 175.931 174.600 0.061 0.000 1.334 187 S CA -0.699 57.621 58.200 0.200 0.000 1.015 187 S CB 0.495 63.758 63.200 0.106 0.000 0.912 187 S HN 0.823 nan 8.310 nan 0.000 0.541 188 L N 1.124 122.213 121.223 -0.223 0.000 2.012 188 L HA -0.089 4.249 4.340 -0.003 0.000 0.210 188 L C 1.719 178.472 176.870 -0.195 0.000 1.073 188 L CA 2.139 56.674 54.840 -0.509 0.000 0.748 188 L CB -1.318 40.273 42.059 -0.781 0.000 0.891 188 L HN 0.789 nan 8.230 nan 0.000 0.431 189 D N -0.504 119.829 120.400 -0.112 0.000 2.144 189 D HA -0.177 4.462 4.640 -0.003 0.000 0.199 189 D C 2.154 178.437 176.300 -0.028 0.000 0.984 189 D CA 1.419 55.384 54.000 -0.058 0.000 0.834 189 D CB -0.003 40.778 40.800 -0.031 0.000 0.955 189 D HN 0.533 nan 8.370 nan 0.000 0.465 190 E N -0.005 120.192 120.200 -0.006 0.000 2.072 190 E HA -0.085 4.264 4.350 -0.003 0.000 0.190 190 E C 2.183 178.792 176.600 0.015 0.000 0.982 190 E CA 0.149 56.557 56.400 0.014 0.000 0.803 190 E CB -0.069 29.652 29.700 0.036 0.000 0.755 190 E HN 0.216 nan 8.360 nan 0.000 0.453 191 L N 0.953 122.185 121.223 0.015 0.000 2.042 191 L HA -0.214 4.124 4.340 -0.003 0.000 0.210 191 L C 2.142 179.017 176.870 0.007 0.000 1.076 191 L CA 1.213 56.066 54.840 0.021 0.000 0.749 191 L CB -0.067 42.012 42.059 0.033 0.000 0.893 191 L HN 0.156 nan 8.230 nan 0.000 0.432 192 L N -0.460 120.753 121.223 -0.017 0.000 2.093 192 L HA -0.222 4.117 4.340 -0.003 0.000 0.208 192 L C 2.555 179.423 176.870 -0.003 0.000 1.085 192 L CA 1.432 56.265 54.840 -0.012 0.000 0.755 192 L CB -0.451 41.589 42.059 -0.032 0.000 0.904 192 L HN 0.216 nan 8.230 nan 0.000 0.435 193 K N -0.351 120.046 120.400 -0.005 0.000 2.228 193 K HA -0.082 4.236 4.320 -0.003 0.000 0.202 193 K C 1.672 178.274 176.600 0.004 0.000 1.051 193 K CA 0.885 57.169 56.287 -0.005 0.000 0.960 193 K CB 0.165 32.662 32.500 -0.005 0.000 0.743 193 K HN 0.340 nan 8.250 nan 0.000 0.458 194 E N -0.019 120.189 120.200 0.013 0.000 2.413 194 E HA 0.082 4.430 4.350 -0.003 0.000 0.203 194 E C -0.274 176.343 176.600 0.029 0.000 0.957 194 E CA -0.143 56.269 56.400 0.020 0.000 0.950 194 E CB 0.845 30.560 29.700 0.024 0.000 0.957 194 E HN -0.006 nan 8.360 nan 0.000 0.497 195 S N 1.541 117.261 115.700 0.033 0.000 2.565 195 S HA 0.054 4.522 4.470 -0.003 0.000 0.276 195 S C 0.331 174.967 174.600 0.060 0.000 1.326 195 S CA -0.398 57.830 58.200 0.047 0.000 1.045 195 S CB 0.909 64.139 63.200 0.049 0.000 0.918 195 S HN 0.136 nan 8.310 nan 0.000 0.505 196 D N 0.821 121.267 120.400 0.077 0.000 2.301 196 D HA 0.086 4.724 4.640 -0.003 0.000 0.206 196 D C 0.069 176.481 176.300 0.187 0.000 0.979 196 D CA 0.855 54.926 54.000 0.119 0.000 0.874 196 D CB 0.379 41.250 40.800 0.118 0.000 0.968 196 D HN 0.228 nan 8.370 nan 0.000 0.510 197 V N 1.622 121.610 119.914 0.124 0.000 2.638 197 V HA 0.414 4.533 4.120 -0.003 0.000 0.306 197 V C -0.328 175.806 176.094 0.066 0.000 1.052 197 V CA -0.716 61.649 62.300 0.107 0.000 0.885 197 V CB 2.715 34.530 31.823 -0.013 0.000 0.999 197 V HN -0.114 nan 8.190 nan 0.000 0.424 198 I N 2.796 123.405 120.570 0.065 0.000 2.545 198 I HA 0.615 4.784 4.170 -0.003 0.000 0.292 198 I C -0.280 175.848 176.117 0.018 0.000 1.040 198 I CA -0.284 61.044 61.300 0.048 0.000 1.068 198 I CB 2.244 40.276 38.000 0.054 0.000 1.251 198 I HN 0.599 nan 8.210 nan 0.000 0.424 199 S N 6.304 122.023 115.700 0.033 0.000 2.538 199 S HA 0.712 5.181 4.470 -0.003 0.000 0.288 199 S C -0.952 173.596 174.600 -0.086 0.000 1.108 199 S CA -0.585 57.610 58.200 -0.008 0.000 0.971 199 S CB 1.045 64.337 63.200 0.154 0.000 1.041 199 S HN 0.432 nan 8.310 nan 0.000 0.483 200 L N 5.210 126.228 121.223 -0.341 0.000 2.295 200 L HA 0.596 4.935 4.340 -0.003 0.000 0.285 200 L C 0.013 176.474 176.870 -0.682 0.000 1.035 200 L CA -0.604 54.051 54.840 -0.309 0.000 0.806 200 L CB 1.019 42.981 42.059 -0.161 0.000 1.214 200 L HN 0.750 nan 8.230 nan 0.000 0.426 201 H N 2.647 121.746 119.070 0.049 0.000 2.885 201 H HA 0.194 4.748 4.556 -0.003 0.000 0.237 201 H C -0.446 174.907 175.328 0.043 0.000 1.229 201 H CA -0.110 55.962 56.048 0.041 0.000 0.947 201 H CB 0.835 30.622 29.762 0.042 0.000 2.223 201 H HN 0.401 nan 8.280 nan 0.000 0.628 202 V N -0.507 119.461 119.914 0.091 0.000 2.716 202 V HA 0.584 4.702 4.120 -0.003 0.000 0.304 202 V C -2.298 173.824 176.094 0.047 0.000 1.053 202 V CA -2.157 60.192 62.300 0.081 0.000 0.984 202 V CB 1.606 33.487 31.823 0.096 0.000 1.021 202 V HN -0.063 nan 8.190 nan 0.000 0.467 203 P HA 0.218 nan 4.420 nan 0.000 0.274 203 P C -1.287 176.034 177.300 0.035 0.000 1.256 203 P CA -0.207 62.872 63.100 -0.035 0.000 0.795 203 P CB 0.178 31.797 31.700 -0.135 0.000 1.038 204 Y N 1.385 121.628 120.300 -0.094 0.000 2.365 204 Y HA 0.443 4.991 4.550 -0.003 0.000 0.340 204 Y C 0.161 176.049 175.900 -0.020 0.000 1.016 204 Y CA 0.223 58.302 58.100 -0.035 0.000 1.196 204 Y CB -0.013 38.432 38.460 -0.025 0.000 1.167 204 Y HN 0.493 nan 8.280 nan 0.000 0.509 205 T N 1.821 116.055 114.554 -0.533 0.000 2.812 205 T HA 0.272 4.620 4.350 -0.003 0.000 0.294 205 T C 0.583 174.962 174.700 -0.535 0.000 1.159 205 T CA -0.978 60.828 62.100 -0.491 0.000 1.008 205 T CB 1.623 70.386 68.868 -0.176 0.000 1.289 205 T HN 0.402 nan 8.240 nan 0.000 0.514 206 K N 0.491 120.698 120.400 -0.322 0.000 2.113 206 K HA -0.135 4.183 4.320 -0.003 0.000 0.208 206 K C 1.807 178.361 176.600 -0.077 0.000 1.047 206 K CA 2.016 58.189 56.287 -0.190 0.000 0.928 206 K CB -0.515 31.912 32.500 -0.122 0.000 0.716 206 K HN 0.682 nan 8.250 nan 0.000 0.446 207 E N -1.128 119.039 120.200 -0.056 0.000 2.208 207 E HA -0.067 4.281 4.350 -0.003 0.000 0.193 207 E C 1.592 178.226 176.600 0.056 0.000 0.988 207 E CA 1.551 57.958 56.400 0.013 0.000 0.828 207 E CB -0.044 29.669 29.700 0.021 0.000 0.763 207 E HN 0.592 nan 8.360 nan 0.000 0.478 208 T N -2.667 111.910 114.554 0.040 0.000 3.081 208 T HA 0.007 4.355 4.350 -0.003 0.000 0.250 208 T C 0.580 175.401 174.700 0.202 0.000 1.100 208 T CA -0.253 61.913 62.100 0.111 0.000 1.038 208 T CB -0.429 68.502 68.868 0.105 0.000 0.962 208 T HN 0.126 nan 8.240 nan 0.000 0.516 209 H N 2.443 121.584 119.070 0.119 0.000 3.107 209 H HA 0.149 4.703 4.556 -0.003 0.000 0.301 209 H C 0.481 175.957 175.328 0.248 0.000 0.981 209 H CA 0.761 56.966 56.048 0.263 0.000 1.443 209 H CB -0.757 29.079 29.762 0.123 0.000 1.479 209 H HN 0.500 nan 8.280 nan 0.000 0.564 213 N N 3.068 121.773 118.700 0.008 0.000 2.966 213 N HA 0.406 5.144 4.740 -0.003 0.000 0.314 213 N C 0.768 176.286 175.510 0.013 0.000 1.397 213 N CA -0.738 52.314 53.050 0.002 0.000 0.776 213 N CB 0.870 39.384 38.487 0.045 0.000 1.576 213 N HN 0.349 nan 8.380 nan 0.000 0.592 214 E N -0.170 120.039 120.200 0.016 0.000 2.086 214 E HA -0.308 4.040 4.350 -0.003 0.000 0.200 214 E C 1.332 177.935 176.600 0.006 0.000 1.012 214 E CA 1.939 58.348 56.400 0.014 0.000 0.812 214 E CB -0.073 29.638 29.700 0.018 0.000 0.743 214 E HN 0.710 nan 8.360 nan 0.000 0.453 215 E N -0.563 119.644 120.200 0.011 0.000 2.047 215 E HA -0.231 4.118 4.350 -0.003 0.000 0.191 215 E C 2.168 178.766 176.600 -0.004 0.000 0.987 215 E CA 0.937 57.340 56.400 0.003 0.000 0.799 215 E CB -0.012 29.694 29.700 0.010 0.000 0.752 215 E HN 0.052 nan 8.360 nan 0.000 0.449 216 R N 0.573 121.074 120.500 0.002 0.000 2.081 216 R HA -0.027 4.311 4.340 -0.003 0.000 0.235 216 R C 2.329 178.628 176.300 -0.002 0.000 1.131 216 R CA 1.147 57.244 56.100 -0.006 0.000 0.960 216 R CB -0.546 29.752 30.300 -0.004 0.000 0.856 216 R HN 0.330 nan 8.270 nan 0.000 0.436 217 I N 0.390 120.966 120.570 0.010 0.000 2.286 217 I HA -0.301 3.867 4.170 -0.003 0.000 0.248 217 I C 2.065 178.153 176.117 -0.047 0.000 1.115 217 I CA 1.698 63.004 61.300 0.011 0.000 1.392 217 I CB -0.446 37.581 38.000 0.045 0.000 1.065 217 I HN 0.238 nan 8.210 nan 0.000 0.418 218 S N 0.885 116.557 115.700 -0.046 0.000 2.442 218 S HA -0.037 4.431 4.470 -0.003 0.000 0.236 218 S C 1.051 175.617 174.600 -0.057 0.000 1.007 218 S CA 0.348 58.510 58.200 -0.063 0.000 0.965 218 S CB -0.772 62.401 63.200 -0.045 0.000 0.773 218 S HN 0.255 nan 8.310 nan 0.000 0.504 222 D N 0.643 120.966 120.400 -0.128 0.000 2.425 222 D HA 0.245 4.883 4.640 -0.003 0.000 0.247 222 D C 1.241 177.447 176.300 -0.156 0.000 1.147 222 D CA 1.840 55.736 54.000 -0.174 0.000 0.879 222 D CB 1.094 41.803 40.800 -0.152 0.000 1.179 222 D HN 0.802 nan 8.370 nan 0.000 0.456 223 G N 1.106 109.785 108.800 -0.201 0.000 2.176 223 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.232 223 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.232 223 G C 0.472 175.220 174.900 -0.252 0.000 0.986 223 G CA 0.089 45.064 45.100 -0.209 0.000 0.643 223 G HN 0.596 nan 8.290 nan 0.000 0.522 224 V N 0.644 120.473 119.914 -0.141 0.000 2.999 224 V HA 0.482 4.600 4.120 -0.003 0.000 0.307 224 V C 0.330 176.386 176.094 -0.064 0.000 1.084 224 V CA -0.083 62.202 62.300 -0.026 0.000 1.155 224 V CB 0.470 32.337 31.823 0.074 0.000 0.975 224 V HN 0.284 nan 8.190 nan 0.000 0.490 225 Y N 5.603 125.962 120.300 0.098 0.000 2.341 225 Y HA 0.642 5.190 4.550 -0.003 0.000 0.337 225 Y C -0.088 175.820 175.900 0.014 0.000 1.014 225 Y CA -0.672 57.458 58.100 0.050 0.000 1.111 225 Y CB 1.682 40.131 38.460 -0.018 0.000 1.194 225 Y HN 0.556 nan 8.280 nan 0.000 0.462 226 L N 5.165 126.427 121.223 0.066 0.000 2.362 226 L HA 0.663 5.001 4.340 -0.003 0.000 0.275 226 L C -1.579 175.242 176.870 -0.082 0.000 0.998 226 L CA -0.722 54.101 54.840 -0.028 0.000 0.820 226 L CB 1.032 43.021 42.059 -0.116 0.000 1.270 226 L HN 0.439 nan 8.230 nan 0.000 0.415 227 I N 4.001 124.531 120.570 -0.068 0.000 2.530 227 I HA 0.498 4.666 4.170 -0.003 0.000 0.297 227 I C -0.660 175.392 176.117 -0.108 0.000 1.011 227 I CA -0.601 60.649 61.300 -0.084 0.000 1.107 227 I CB 1.700 39.653 38.000 -0.079 0.000 1.285 227 I HN 0.636 nan 8.210 nan 0.000 0.436 228 N N 2.921 121.565 118.700 -0.094 0.000 2.558 228 N HA 0.319 5.057 4.740 -0.003 0.000 0.285 228 N C -0.079 175.382 175.510 -0.082 0.000 1.112 228 N CA -0.263 52.719 53.050 -0.113 0.000 0.857 228 N CB 1.322 39.758 38.487 -0.086 0.000 1.376 228 N HN 0.672 nan 8.380 nan 0.000 0.526 229 T N -0.036 114.448 114.554 -0.116 0.000 3.182 229 T HA 0.500 4.848 4.350 -0.003 0.000 0.277 229 T C 0.952 175.594 174.700 -0.096 0.000 1.013 229 T CA 0.206 62.271 62.100 -0.058 0.000 0.900 229 T CB 0.468 69.386 68.868 0.084 0.000 1.098 229 T HN 0.304 nan 8.240 nan 0.000 0.543 230 A N 2.206 124.945 122.820 -0.135 0.000 2.536 230 A HA 0.667 4.985 4.320 -0.003 0.000 0.219 230 A C 0.776 178.294 177.584 -0.111 0.000 1.926 230 A CA 0.005 51.987 52.037 -0.092 0.000 0.710 230 A CB 0.357 19.311 19.000 -0.076 0.000 1.364 230 A HN 0.320 nan 8.150 nan 0.000 0.522 231 R N -1.729 118.715 120.500 -0.093 0.000 2.651 231 R HA 0.381 4.720 4.340 -0.003 0.000 0.278 231 R C 0.952 177.176 176.300 -0.127 0.000 1.010 231 R CA 0.125 56.156 56.100 -0.115 0.000 0.896 231 R CB 1.253 31.518 30.300 -0.058 0.000 1.211 231 R HN 0.506 nan 8.270 nan 0.000 0.456 232 G N 1.696 110.400 108.800 -0.160 0.000 2.442 232 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.219 232 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.219 232 G C 0.905 175.735 174.900 -0.117 0.000 1.141 232 G CA 0.623 45.655 45.100 -0.113 0.000 0.763 232 G HN 0.421 nan 8.290 nan 0.000 0.554 233 K N 0.083 120.342 120.400 -0.235 0.000 2.555 233 K HA 0.110 4.428 4.320 -0.003 0.000 0.193 233 K C 2.142 178.709 176.600 -0.055 0.000 1.032 233 K CA 0.046 56.176 56.287 -0.262 0.000 1.004 233 K CB 0.185 32.242 32.500 -0.738 0.000 0.804 233 K HN 0.258 nan 8.250 nan 0.000 0.496 234 V N 0.878 120.798 119.914 0.010 0.000 2.809 234 V HA -0.069 4.049 4.120 -0.003 0.000 0.256 234 V C 0.860 176.969 176.094 0.026 0.000 1.080 234 V CA 0.847 63.199 62.300 0.088 0.000 1.102 234 V CB 0.085 31.953 31.823 0.075 0.000 0.705 234 V HN -0.060 nan 8.190 nan 0.000 0.475 235 V N 0.623 120.513 119.914 -0.040 0.000 2.513 235 V HA 0.348 4.466 4.120 -0.003 0.000 0.299 235 V C -0.366 175.556 176.094 -0.287 0.000 1.035 235 V CA -0.829 61.408 62.300 -0.104 0.000 0.889 235 V CB 1.862 33.640 31.823 -0.075 0.000 0.988 235 V HN 0.250 nan 8.190 nan 0.000 0.440 236 D N 3.084 123.233 120.400 -0.419 0.000 2.374 236 D HA 0.105 4.743 4.640 -0.003 0.000 0.240 236 D C 1.295 177.422 176.300 -0.288 0.000 1.229 236 D CA 0.118 53.694 54.000 -0.706 0.000 0.895 236 D CB 1.346 41.822 40.800 -0.539 0.000 1.046 236 D HN 0.610 nan 8.370 nan 0.000 0.498 237 T N 2.511 116.938 114.554 -0.212 0.000 2.803 237 T HA -0.157 4.191 4.350 -0.003 0.000 0.269 237 T C 1.044 175.739 174.700 -0.008 0.000 1.052 237 T CA 1.049 63.108 62.100 -0.068 0.000 1.136 237 T CB 0.077 68.924 68.868 -0.034 0.000 0.864 237 T HN 0.421 nan 8.240 nan 0.000 0.467 238 D N 1.293 121.676 120.400 -0.028 0.000 2.097 238 D HA 0.042 4.680 4.640 -0.003 0.000 0.197 238 D C 2.447 178.797 176.300 0.083 0.000 0.984 238 D CA 1.214 55.230 54.000 0.028 0.000 0.826 238 D CB -0.541 40.265 40.800 0.010 0.000 0.973 238 D HN 0.409 nan 8.370 nan 0.000 0.460 239 A N 0.856 123.696 122.820 0.034 0.000 1.902 239 A HA -0.151 4.168 4.320 -0.003 0.000 0.217 239 A C 2.190 179.841 177.584 0.111 0.000 1.181 239 A CA 1.040 53.110 52.037 0.055 0.000 0.623 239 A CB -0.758 18.249 19.000 0.012 0.000 0.818 239 A HN 0.226 nan 8.150 nan 0.000 0.443 240 L N -1.756 119.534 121.223 0.111 0.000 2.017 240 L HA -0.150 4.188 4.340 -0.003 0.000 0.208 240 L C 2.327 179.350 176.870 0.254 0.000 1.073 240 L CA 2.357 57.310 54.840 0.189 0.000 0.745 240 L CB -0.799 41.300 42.059 0.067 0.000 0.894 240 L HN 0.531 nan 8.230 nan 0.000 0.432 241 Y N 0.216 120.562 120.300 0.076 0.000 2.145 241 Y HA -0.261 4.287 4.550 -0.003 0.000 0.286 241 Y C 2.675 178.653 175.900 0.131 0.000 1.145 241 Y CA 1.892 60.040 58.100 0.080 0.000 1.148 241 Y CB -0.122 38.343 38.460 0.008 0.000 0.981 241 Y HN 0.116 nan 8.280 nan 0.000 0.507 242 R N -0.167 120.468 120.500 0.224 0.000 2.081 242 R HA -0.155 4.183 4.340 -0.003 0.000 0.235 242 R C 2.493 178.808 176.300 0.025 0.000 1.131 242 R CA 1.141 57.308 56.100 0.113 0.000 0.960 242 R CB -0.667 29.703 30.300 0.116 0.000 0.856 242 R HN 0.451 nan 8.270 nan 0.000 0.436 243 A N 0.518 123.375 122.820 0.062 0.000 1.898 243 A HA -0.216 4.103 4.320 -0.003 0.000 0.216 243 A C 1.988 179.539 177.584 -0.054 0.000 1.181 243 A CA 1.109 53.124 52.037 -0.037 0.000 0.620 243 A CB -0.789 18.182 19.000 -0.048 0.000 0.819 243 A HN 0.442 nan 8.150 nan 0.000 0.442 244 Y N 0.700 121.050 120.300 0.083 0.000 2.114 244 Y HA -0.295 4.253 4.550 -0.003 0.000 0.282 244 Y C 2.523 178.357 175.900 -0.109 0.000 1.165 244 Y CA 2.425 60.579 58.100 0.089 0.000 1.148 244 Y CB -0.064 38.428 38.460 0.053 0.000 0.972 244 Y HN 0.341 nan 8.280 nan 0.000 0.504 245 Q N 0.146 119.892 119.800 -0.090 0.000 2.291 245 Q HA -0.110 4.228 4.340 -0.003 0.000 0.205 245 Q C 1.918 177.811 176.000 -0.179 0.000 0.970 245 Q CA 1.254 56.963 55.803 -0.156 0.000 0.876 245 Q CB -0.262 28.367 28.738 -0.181 0.000 0.935 245 Q HN 0.588 nan 8.270 nan 0.000 0.455 246 R N -0.351 120.041 120.500 -0.180 0.000 2.313 246 R HA 0.084 4.422 4.340 -0.003 0.000 0.199 246 R C 0.817 176.976 176.300 -0.235 0.000 0.958 246 R CA 0.557 56.550 56.100 -0.177 0.000 1.047 246 R CB 0.229 30.438 30.300 -0.151 0.000 0.955 246 R HN 0.339 nan 8.270 nan 0.000 0.481 247 G N 1.903 110.505 108.800 -0.330 0.000 2.137 247 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.237 247 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.237 247 G C 0.768 175.448 174.900 -0.368 0.000 1.002 247 G CA 0.580 45.464 45.100 -0.360 0.000 0.702 247 G HN 0.246 nan 8.290 nan 0.000 0.515 248 K N -0.514 119.606 120.400 -0.466 0.000 2.147 248 K HA 0.162 4.481 4.320 -0.003 0.000 0.205 248 K C 0.547 176.753 176.600 -0.657 0.000 1.049 248 K CA 0.973 56.882 56.287 -0.630 0.000 0.936 248 K CB -0.176 31.745 32.500 -0.965 0.000 0.722 248 K HN 0.382 nan 8.250 nan 0.000 0.446 249 F N -0.278 119.531 119.950 -0.235 0.000 2.469 249 F HA 0.313 4.838 4.527 -0.003 0.000 0.332 249 F C 1.382 177.005 175.800 -0.295 0.000 1.103 249 F CA -0.757 57.110 58.000 -0.222 0.000 0.979 249 F CB 2.009 40.955 39.000 -0.090 0.000 1.137 249 F HN -0.249 nan 8.300 nan 0.000 0.463 250 S N 0.937 116.481 115.700 -0.260 0.000 2.436 250 S HA 0.291 4.759 4.470 -0.003 0.000 0.228 250 S C 0.682 175.116 174.600 -0.277 0.000 1.014 250 S CA 0.865 58.792 58.200 -0.455 0.000 0.950 250 S CB -0.017 62.551 63.200 -1.054 0.000 0.784 250 S HN 0.916 nan 8.310 nan 0.000 0.504 251 G N -0.039 108.654 108.800 -0.177 0.000 2.632 251 G HA2 0.576 4.534 3.960 -0.003 0.000 0.292 251 G HA3 0.576 4.534 3.960 -0.003 0.000 0.292 251 G C -2.025 172.889 174.900 0.024 0.000 1.465 251 G CA -0.795 44.360 45.100 0.092 0.000 0.824 251 G HN 0.160 nan 8.290 nan 0.000 0.509 252 L N 0.148 121.346 121.223 -0.041 0.000 2.401 252 L HA 0.817 5.156 4.340 -0.003 0.000 0.266 252 L C 0.245 177.053 176.870 -0.103 0.000 0.991 252 L CA -0.945 53.791 54.840 -0.174 0.000 0.818 252 L CB 2.753 44.623 42.059 -0.315 0.000 1.321 252 L HN 0.824 nan 8.230 nan 0.000 0.413 253 G N 3.395 112.136 108.800 -0.099 0.000 2.702 253 G HA2 0.693 4.651 3.960 -0.003 0.000 0.295 253 G HA3 0.693 4.651 3.960 -0.003 0.000 0.295 253 G C -1.319 173.555 174.900 -0.043 0.000 1.446 253 G CA -0.275 44.787 45.100 -0.063 0.000 0.983 253 G HN 0.355 nan 8.290 nan 0.000 0.520 254 L N 2.142 123.362 121.223 -0.004 0.000 2.404 254 L HA 0.384 4.722 4.340 -0.003 0.000 0.272 254 L C 0.055 177.028 176.870 0.170 0.000 0.980 254 L CA -0.744 54.132 54.840 0.060 0.000 0.836 254 L CB 2.464 44.556 42.059 0.054 0.000 1.238 254 L HN 0.579 nan 8.230 nan 0.000 0.408 255 D N 1.655 122.144 120.400 0.147 0.000 2.367 255 D HA 0.095 4.734 4.640 -0.003 0.000 0.207 255 D C 0.017 176.313 176.300 -0.007 0.000 1.034 255 D CA 0.385 54.470 54.000 0.143 0.000 0.861 255 D CB 0.838 41.700 40.800 0.104 0.000 0.943 255 D HN 0.251 nan 8.370 nan 0.000 0.515 256 V N -1.208 118.679 119.914 -0.045 0.000 2.876 256 V HA 0.844 4.962 4.120 -0.003 0.000 0.312 256 V C -1.028 175.020 176.094 -0.077 0.000 1.085 256 V CA -1.074 61.048 62.300 -0.297 0.000 0.945 256 V CB 1.581 33.182 31.823 -0.369 0.000 1.017 256 V HN 0.044 nan 8.190 nan 0.000 0.428 257 F N -0.995 118.924 119.950 -0.051 0.000 2.703 257 F HA 0.649 5.174 4.527 -0.003 0.000 0.308 257 F C -0.493 175.283 175.800 -0.039 0.000 1.126 257 F CA -1.135 56.832 58.000 -0.055 0.000 0.959 257 F CB 1.010 39.980 39.000 -0.050 0.000 1.297 257 F HN 0.623 nan 8.300 nan 0.000 0.441 258 E N 1.618 121.888 120.200 0.117 0.000 2.529 258 E HA 0.049 4.398 4.350 -0.003 0.000 0.259 258 E C -0.574 176.093 176.600 0.111 0.000 0.966 258 E CA 1.283 57.717 56.400 0.056 0.000 0.937 258 E CB 0.037 29.767 29.700 0.051 0.000 0.923 258 E HN 0.679 nan 8.360 nan 0.000 0.468 259 D N 1.403 121.831 120.400 0.046 0.000 3.090 259 D HA -0.229 4.409 4.640 -0.003 0.000 0.215 259 D C 1.022 177.367 176.300 0.075 0.000 1.140 259 D CA 1.366 55.401 54.000 0.057 0.000 0.937 259 D CB -1.216 39.625 40.800 0.069 0.000 1.108 259 D HN 0.827 nan 8.370 nan 0.000 0.420 260 E N 1.004 121.201 120.200 -0.005 0.000 2.171 260 E HA -0.265 4.083 4.350 -0.003 0.000 0.197 260 E C 1.683 178.221 176.600 -0.104 0.000 0.997 260 E CA 1.563 57.879 56.400 -0.141 0.000 0.810 260 E CB -0.279 28.968 29.700 -0.754 0.000 0.738 260 E HN 0.493 nan 8.360 nan 0.000 0.467 261 E N 2.040 122.162 120.200 -0.129 0.000 2.265 261 E HA -0.184 4.164 4.350 -0.003 0.000 0.196 261 E C 2.043 178.545 176.600 -0.163 0.000 0.996 261 E CA 0.953 57.181 56.400 -0.285 0.000 0.832 261 E CB -0.455 29.108 29.700 -0.230 0.000 0.756 261 E HN 0.530 nan 8.360 nan 0.000 0.491 262 I N 0.780 121.328 120.570 -0.036 0.000 2.252 262 I HA -0.238 3.930 4.170 -0.003 0.000 0.245 262 I C 2.605 178.780 176.117 0.096 0.000 1.102 262 I CA 0.927 62.246 61.300 0.031 0.000 1.385 262 I CB -0.189 37.859 38.000 0.080 0.000 1.064 262 I HN 0.041 nan 8.210 nan 0.000 0.414 263 L N 0.049 121.346 121.223 0.124 0.000 2.072 263 L HA -0.134 4.204 4.340 -0.003 0.000 0.205 263 L C 2.474 179.389 176.870 0.075 0.000 1.079 263 L CA 1.290 56.237 54.840 0.178 0.000 0.752 263 L CB -0.396 41.785 42.059 0.203 0.000 0.906 263 L HN 0.168 nan 8.230 nan 0.000 0.436 264 I N -0.234 120.317 120.570 -0.031 0.000 2.252 264 I HA -0.249 3.920 4.170 -0.003 0.000 0.245 264 I C 1.880 177.896 176.117 -0.170 0.000 1.102 264 I CA 1.301 62.530 61.300 -0.118 0.000 1.385 264 I CB 0.013 37.870 38.000 -0.239 0.000 1.064 264 I HN 0.193 nan 8.210 nan 0.000 0.414 265 L N 0.157 121.248 121.223 -0.221 0.000 2.628 265 L HA 0.136 4.474 4.340 -0.003 0.000 0.229 265 L C 0.362 177.123 176.870 -0.181 0.000 1.137 265 L CA 0.016 54.738 54.840 -0.196 0.000 0.909 265 L CB -0.194 41.729 42.059 -0.226 0.000 1.137 265 L HN 0.160 nan 8.230 nan 0.000 0.470 266 K N 0.975 121.262 120.400 -0.188 0.000 3.148 266 K HA -0.218 4.100 4.320 -0.003 0.000 0.267 266 K C 0.702 177.024 176.600 -0.463 0.000 0.996 266 K CA 0.428 56.456 56.287 -0.430 0.000 0.737 266 K CB -0.936 31.295 32.500 -0.448 0.000 1.308 266 K HN 0.368 nan 8.250 nan 0.000 0.470 267 K N -0.392 119.870 120.400 -0.230 0.000 2.439 267 K HA -0.137 4.181 4.320 -0.003 0.000 0.197 267 K C 1.592 178.143 176.600 -0.082 0.000 1.041 267 K CA 1.313 57.519 56.287 -0.135 0.000 0.970 267 K CB -0.116 32.348 32.500 -0.059 0.000 0.773 267 K HN 0.528 nan 8.250 nan 0.000 0.479 268 Y N -1.062 119.225 120.300 -0.022 0.000 2.497 268 Y HA -0.033 4.515 4.550 -0.003 0.000 0.292 268 Y C 1.838 177.729 175.900 -0.014 0.000 1.137 268 Y CA 0.511 58.602 58.100 -0.016 0.000 1.285 268 Y CB -1.060 37.391 38.460 -0.015 0.000 0.991 268 Y HN -0.199 nan 8.280 nan 0.000 0.556 269 T N 0.770 115.130 114.554 -0.324 0.000 2.897 269 T HA -0.166 4.182 4.350 -0.003 0.000 0.271 269 T C 0.783 175.442 174.700 -0.069 0.000 1.084 269 T CA 1.881 63.872 62.100 -0.181 0.000 1.123 269 T CB -0.254 68.450 68.868 -0.273 0.000 0.865 269 T HN 0.616 nan 8.240 nan 0.000 0.496 270 E N -0.541 119.626 120.200 -0.054 0.000 2.869 270 E HA 0.408 4.756 4.350 -0.003 0.000 0.207 270 E C 1.045 177.646 176.600 0.001 0.000 0.986 270 E CA -0.058 56.327 56.400 -0.026 0.000 1.131 270 E CB 0.795 30.473 29.700 -0.037 0.000 1.098 270 E HN 0.339 nan 8.360 nan 0.000 0.459 271 G N 1.773 110.589 108.800 0.026 0.000 2.179 271 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.260 271 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.260 271 G C 0.217 175.143 174.900 0.043 0.000 0.977 271 G CA -0.037 45.085 45.100 0.036 0.000 0.641 271 G HN 0.035 nan 8.290 nan 0.000 0.533 272 K N 0.490 120.921 120.400 0.052 0.000 2.144 272 K HA 0.860 5.178 4.320 -0.003 0.000 0.270 272 K C 0.284 176.933 176.600 0.082 0.000 1.005 272 K CA 0.398 56.717 56.287 0.052 0.000 0.932 272 K CB 1.752 34.273 32.500 0.036 0.000 1.021 272 K HN 1.376 nan 8.250 nan 0.000 0.462 273 A N 0.702 123.553 122.820 0.051 0.000 2.586 273 A HA 0.539 4.858 4.320 -0.003 0.000 0.296 273 A C -0.749 176.843 177.584 0.014 0.000 1.040 273 A CA -0.610 51.450 52.037 0.038 0.000 0.701 273 A CB 1.084 20.095 19.000 0.019 0.000 1.277 273 A HN 0.753 nan 8.150 nan 0.000 0.413 274 T N -1.770 112.785 114.554 0.003 0.000 2.841 274 T HA 0.591 4.939 4.350 -0.003 0.000 0.296 274 T C 0.448 175.127 174.700 -0.035 0.000 1.166 274 T CA 0.274 62.369 62.100 -0.009 0.000 1.007 274 T CB 1.555 70.427 68.868 0.005 0.000 1.253 274 T HN 0.933 nan 8.240 nan 0.000 0.511 275 D N 0.865 121.236 120.400 -0.049 0.000 2.182 275 D HA -0.155 4.483 4.640 -0.003 0.000 0.201 275 D C 1.376 177.607 176.300 -0.116 0.000 0.986 275 D CA 1.165 55.111 54.000 -0.089 0.000 0.847 275 D CB -0.186 40.557 40.800 -0.095 0.000 0.942 275 D HN 0.699 nan 8.370 nan 0.000 0.467 276 K N 0.223 120.579 120.400 -0.074 0.000 2.211 276 K HA -0.031 4.287 4.320 -0.003 0.000 0.203 276 K C 1.997 178.563 176.600 -0.057 0.000 1.050 276 K CA 0.857 57.104 56.287 -0.068 0.000 0.945 276 K CB -0.167 32.327 32.500 -0.010 0.000 0.732 276 K HN 0.259 nan 8.250 nan 0.000 0.451 277 N N 0.842 119.523 118.700 -0.032 0.000 2.069 277 N HA -0.150 4.588 4.740 -0.003 0.000 0.191 277 N C 1.690 177.142 175.510 -0.097 0.000 1.031 277 N CA 0.952 53.983 53.050 -0.032 0.000 0.852 277 N CB -0.090 38.390 38.487 -0.012 0.000 1.018 277 N HN 0.049 nan 8.380 nan 0.000 0.423 278 L N 0.969 122.124 121.223 -0.113 0.000 2.156 278 L HA -0.096 4.243 4.340 -0.003 0.000 0.208 278 L C 2.096 178.874 176.870 -0.153 0.000 1.095 278 L CA 1.051 55.813 54.840 -0.130 0.000 0.770 278 L CB -0.212 41.772 42.059 -0.124 0.000 0.914 278 L HN 0.137 nan 8.230 nan 0.000 0.439 279 K N -0.128 120.146 120.400 -0.211 0.000 2.057 279 K HA -0.118 4.201 4.320 -0.003 0.000 0.206 279 K C 2.060 178.591 176.600 -0.116 0.000 1.050 279 K CA 0.991 57.129 56.287 -0.248 0.000 0.935 279 K CB 0.008 32.259 32.500 -0.416 0.000 0.715 279 K HN 0.115 nan 8.250 nan 0.000 0.439 280 I N 1.434 121.895 120.570 -0.182 0.000 2.202 280 I HA -0.227 3.941 4.170 -0.003 0.000 0.242 280 I C 2.210 178.171 176.117 -0.259 0.000 1.091 280 I CA 1.430 62.552 61.300 -0.297 0.000 1.368 280 I CB -0.889 36.804 38.000 -0.512 0.000 1.058 280 I HN 0.180 nan 8.210 nan 0.000 0.410 281 L N 0.220 121.326 121.223 -0.194 0.000 2.079 281 L HA -0.241 4.097 4.340 -0.003 0.000 0.210 281 L C 2.564 179.364 176.870 -0.116 0.000 1.081 281 L CA 1.487 56.238 54.840 -0.148 0.000 0.752 281 L CB -0.552 41.435 42.059 -0.120 0.000 0.896 281 L HN 0.343 nan 8.230 nan 0.000 0.433 282 E N 0.559 120.708 120.200 -0.084 0.000 2.072 282 E HA -0.201 4.148 4.350 -0.003 0.000 0.191 282 E C 2.392 178.934 176.600 -0.096 0.000 0.985 282 E CA 0.916 57.291 56.400 -0.042 0.000 0.801 282 E CB 0.023 29.758 29.700 0.058 0.000 0.750 282 E HN 0.463 nan 8.360 nan 0.000 0.452 283 L N 0.515 121.648 121.223 -0.149 0.000 2.046 283 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 283 L C 2.703 179.423 176.870 -0.250 0.000 1.077 283 L CA 0.980 55.640 54.840 -0.301 0.000 0.747 283 L CB -0.512 41.336 42.059 -0.351 0.000 0.896 283 L HN 0.195 nan 8.230 nan 0.000 0.432 284 A N -0.822 121.875 122.820 -0.204 0.000 1.986 284 A HA -0.261 4.057 4.320 -0.003 0.000 0.220 284 A C 2.235 179.754 177.584 -0.109 0.000 1.171 284 A CA 2.032 53.974 52.037 -0.159 0.000 0.640 284 A CB -1.115 17.794 19.000 -0.152 0.000 0.811 284 A HN 0.601 nan 8.150 nan 0.000 0.451 285 C N -0.014 119.228 119.300 -0.097 0.000 2.562 285 C HA 0.138 4.596 4.460 -0.003 0.000 0.266 285 C C 0.898 175.859 174.990 -0.049 0.000 1.382 285 C CA -0.563 58.418 59.018 -0.061 0.000 1.742 285 C CB -0.909 26.802 27.740 -0.047 0.000 1.812 285 C HN 0.329 nan 8.230 nan 0.000 0.559 286 K N 2.181 122.539 120.400 -0.070 0.000 2.202 286 K HA 0.108 4.427 4.320 -0.003 0.000 0.264 286 K C 0.649 177.247 176.600 -0.003 0.000 1.010 286 K CA 0.154 56.429 56.287 -0.021 0.000 0.940 286 K CB 0.465 32.956 32.500 -0.015 0.000 0.983 286 K HN 0.340 nan 8.250 nan 0.000 0.475 287 D N -0.064 120.352 120.400 0.026 0.000 2.347 287 D HA -0.133 4.505 4.640 -0.003 0.000 0.215 287 D C 0.464 176.783 176.300 0.032 0.000 0.976 287 D CA 0.543 54.554 54.000 0.018 0.000 0.884 287 D CB -0.130 40.678 40.800 0.014 0.000 0.915 287 D HN 0.490 nan 8.370 nan 0.000 0.526 288 N N 0.411 119.150 118.700 0.065 0.000 2.389 288 N HA 0.114 4.852 4.740 -0.003 0.000 0.260 288 N C -0.975 174.578 175.510 0.072 0.000 1.191 288 N CA -0.478 52.623 53.050 0.085 0.000 0.885 288 N CB 0.536 39.089 38.487 0.110 0.000 1.162 288 N HN 0.013 nan 8.380 nan 0.000 0.512 289 V N 1.019 120.937 119.914 0.006 0.000 2.760 289 V HA 0.488 4.606 4.120 -0.003 0.000 0.309 289 V C -0.783 175.276 176.094 -0.059 0.000 1.077 289 V CA -0.979 61.286 62.300 -0.057 0.000 0.910 289 V CB 2.617 34.340 31.823 -0.166 0.000 1.008 289 V HN 0.278 nan 8.190 nan 0.000 0.424 290 I N 5.251 125.785 120.570 -0.060 0.000 2.447 290 I HA 0.573 4.741 4.170 -0.003 0.000 0.287 290 I C -1.438 174.655 176.117 -0.040 0.000 1.023 290 I CA -0.517 60.757 61.300 -0.043 0.000 1.083 290 I CB 1.090 39.071 38.000 -0.032 0.000 1.245 290 I HN 0.433 nan 8.210 nan 0.000 0.434 291 I N 6.694 127.242 120.570 -0.037 0.000 2.404 291 I HA 0.421 4.589 4.170 -0.003 0.000 0.293 291 I C 0.116 176.280 176.117 0.078 0.000 0.992 291 I CA -0.283 61.008 61.300 -0.015 0.000 1.149 291 I CB 1.823 39.734 38.000 -0.148 0.000 1.315 291 I HN 0.594 nan 8.210 nan 0.000 0.446 292 T N 3.183 117.848 114.554 0.185 0.000 2.893 292 T HA 0.556 4.904 4.350 -0.003 0.000 0.291 292 T C -2.694 172.166 174.700 0.267 0.000 1.028 292 T CA -2.008 60.218 62.100 0.212 0.000 0.995 292 T CB 2.330 71.365 68.868 0.277 0.000 1.051 292 T HN 0.380 nan 8.240 nan 0.000 0.470 293 P HA 0.184 nan 4.420 nan 0.000 0.218 293 P C -0.030 177.390 177.300 0.200 0.000 1.793 293 P CA 0.101 63.324 63.100 0.205 0.000 0.941 293 P CB -1.318 30.455 31.700 0.123 0.000 1.919 294 H N 1.737 120.847 119.070 0.068 0.000 2.672 294 H HA -0.166 4.389 4.556 -0.003 0.000 0.325 294 H C 0.067 175.486 175.328 0.151 0.000 1.158 294 H CA -0.167 55.928 56.048 0.078 0.000 1.134 294 H CB -0.972 28.832 29.762 0.070 0.000 1.553 294 H HN 0.263 nan 8.280 nan 0.000 0.419 295 I N -2.316 118.358 120.570 0.175 0.000 3.947 295 I HA 0.456 4.624 4.170 -0.003 0.000 0.327 295 I C 1.786 177.822 176.117 -0.134 0.000 1.519 295 I CA 0.358 61.681 61.300 0.038 0.000 1.122 295 I CB -0.062 37.897 38.000 -0.069 0.000 1.146 295 I HN 0.275 nan 8.210 nan 0.000 0.442 296 A N 1.646 124.357 122.820 -0.182 0.000 1.948 296 A HA -0.234 4.085 4.320 -0.003 0.000 0.220 296 A C 2.135 179.772 177.584 0.088 0.000 1.177 296 A CA 2.245 54.099 52.037 -0.304 0.000 0.636 296 A CB -1.157 17.837 19.000 -0.010 0.000 0.815 296 A HN 0.763 nan 8.150 nan 0.000 0.449 297 Y N -3.417 116.981 120.300 0.165 0.000 2.546 297 Y HA 0.230 4.779 4.550 -0.002 0.000 0.287 297 Y C 0.877 176.925 175.900 0.248 0.000 1.158 297 Y CA -0.330 57.936 58.100 0.277 0.000 1.307 297 Y CB -0.604 38.096 38.460 0.399 0.000 1.036 297 Y HN 0.256 nan 8.280 nan 0.000 0.532 298 Y N 3.855 123.748 120.300 -0.678 0.000 2.636 298 Y HA 0.354 4.902 4.550 -0.003 0.000 0.334 298 Y C 0.005 175.719 175.900 -0.311 0.000 1.286 298 Y CA -0.940 56.683 58.100 -0.794 0.000 1.688 298 Y CB -0.597 37.448 38.460 -0.690 0.000 1.662 298 Y HN 0.251 nan 8.280 nan 0.000 0.465 299 T N -1.066 113.293 114.554 -0.324 0.000 2.908 299 T HA 0.222 4.570 4.350 -0.003 0.000 0.290 299 T C 0.832 175.380 174.700 -0.254 0.000 1.034 299 T CA -0.471 61.501 62.100 -0.212 0.000 1.010 299 T CB 1.445 70.285 68.868 -0.047 0.000 1.068 299 T HN 0.393 nan 8.240 nan 0.000 0.481 300 D N 1.281 121.557 120.400 -0.207 0.000 2.149 300 D HA -0.224 4.414 4.640 -0.003 0.000 0.198 300 D C 1.560 177.788 176.300 -0.119 0.000 0.990 300 D CA 1.344 55.235 54.000 -0.182 0.000 0.839 300 D CB -0.188 40.531 40.800 -0.134 0.000 0.948 300 D HN 0.709 nan 8.370 nan 0.000 0.460 301 K N 0.477 120.841 120.400 -0.060 0.000 2.057 301 K HA -0.086 4.233 4.320 -0.003 0.000 0.206 301 K C 2.191 178.804 176.600 0.022 0.000 1.050 301 K CA 1.193 57.474 56.287 -0.010 0.000 0.935 301 K CB -0.042 32.473 32.500 0.025 0.000 0.715 301 K HN 0.026 nan 8.250 nan 0.000 0.439 302 S N 1.593 117.325 115.700 0.053 0.000 2.365 302 S HA -0.150 4.318 4.470 -0.003 0.000 0.225 302 S C 1.903 176.469 174.600 -0.055 0.000 1.039 302 S CA 1.469 59.739 58.200 0.117 0.000 1.033 302 S CB -0.281 63.032 63.200 0.188 0.000 0.887 302 S HN 0.280 nan 8.310 nan 0.000 0.447 303 L N 0.962 122.106 121.223 -0.132 0.000 2.056 303 L HA -0.117 4.221 4.340 -0.003 0.000 0.207 303 L C 2.696 179.467 176.870 -0.165 0.000 1.078 303 L CA 1.420 56.157 54.840 -0.172 0.000 0.749 303 L CB -0.633 41.282 42.059 -0.239 0.000 0.901 303 L HN 0.404 nan 8.230 nan 0.000 0.433 304 E N 0.325 120.437 120.200 -0.146 0.000 2.058 304 E HA -0.237 4.111 4.350 -0.003 0.000 0.194 304 E C 2.420 178.979 176.600 -0.069 0.000 0.997 304 E CA 1.207 57.524 56.400 -0.138 0.000 0.801 304 E CB 0.153 29.796 29.700 -0.094 0.000 0.746 304 E HN 0.282 nan 8.360 nan 0.000 0.450 305 R N 0.150 120.648 120.500 -0.003 0.000 2.092 305 R HA -0.072 4.266 4.340 -0.003 0.000 0.231 305 R C 2.475 178.823 176.300 0.080 0.000 1.119 305 R CA 0.889 57.029 56.100 0.067 0.000 0.970 305 R CB -0.569 29.818 30.300 0.145 0.000 0.864 305 R HN 0.382 nan 8.270 nan 0.000 0.440 306 I N 0.644 121.220 120.570 0.010 0.000 2.226 306 I HA -0.282 3.886 4.170 -0.003 0.000 0.245 306 I C 2.583 178.779 176.117 0.131 0.000 1.100 306 I CA 1.327 62.636 61.300 0.014 0.000 1.374 306 I CB -0.241 37.666 38.000 -0.155 0.000 1.057 306 I HN 0.118 nan 8.210 nan 0.000 0.413 307 R N 0.648 121.183 120.500 0.057 0.000 2.094 307 R HA -0.218 4.120 4.340 -0.003 0.000 0.239 307 R C 2.230 178.678 176.300 0.247 0.000 1.137 307 R CA 1.880 58.037 56.100 0.095 0.000 0.943 307 R CB -0.385 29.665 30.300 -0.416 0.000 0.850 307 R HN 0.447 nan 8.270 nan 0.000 0.433 308 E N 0.167 120.456 120.200 0.147 0.000 2.051 308 E HA -0.166 4.182 4.350 -0.003 0.000 0.192 308 E C 2.058 178.760 176.600 0.169 0.000 0.991 308 E CA 0.900 57.403 56.400 0.171 0.000 0.799 308 E CB 0.046 29.812 29.700 0.110 0.000 0.748 308 E HN 0.265 nan 8.360 nan 0.000 0.449 309 E N 0.253 120.548 120.200 0.159 0.000 2.110 309 E HA -0.145 4.203 4.350 -0.003 0.000 0.193 309 E C 2.203 178.882 176.600 0.131 0.000 0.988 309 E CA 1.236 57.721 56.400 0.142 0.000 0.804 309 E CB -0.290 29.511 29.700 0.168 0.000 0.745 309 E HN 0.249 nan 8.360 nan 0.000 0.458 310 T N 1.247 115.950 114.554 0.247 0.000 2.737 310 T HA -0.088 4.260 4.350 -0.003 0.000 0.265 310 T C 2.226 177.037 174.700 0.186 0.000 1.038 310 T CA 1.173 63.416 62.100 0.238 0.000 1.144 310 T CB -0.313 68.854 68.868 0.498 0.000 0.866 310 T HN -0.040 nan 8.240 nan 0.000 0.434 311 V N 1.696 121.802 119.914 0.320 0.000 2.252 311 V HA -0.264 3.855 4.120 -0.003 0.000 0.249 311 V C 2.494 178.654 176.094 0.111 0.000 1.056 311 V CA 1.775 64.215 62.300 0.233 0.000 1.022 311 V CB -0.543 31.420 31.823 0.233 0.000 0.641 311 V HN 0.473 nan 8.190 nan 0.000 0.445 312 K N -0.513 119.938 120.400 0.085 0.000 2.032 312 K HA -0.162 4.156 4.320 -0.003 0.000 0.209 312 K C 2.067 178.671 176.600 0.005 0.000 1.048 312 K CA 1.570 57.884 56.287 0.045 0.000 0.927 312 K CB -0.477 32.049 32.500 0.044 0.000 0.712 312 K HN 0.333 nan 8.250 nan 0.000 0.441 313 V N 0.935 120.804 119.914 -0.075 0.000 2.287 313 V HA -0.243 3.876 4.120 -0.003 0.000 0.248 313 V C 2.261 178.320 176.094 -0.059 0.000 1.053 313 V CA 1.582 63.785 62.300 -0.163 0.000 1.027 313 V CB -0.292 31.238 31.823 -0.490 0.000 0.646 313 V HN 0.107 nan 8.190 nan 0.000 0.447 314 V N -0.408 119.490 119.914 -0.026 0.000 2.261 314 V HA -0.279 3.840 4.120 -0.003 0.000 0.246 314 V C 2.404 178.573 176.094 0.126 0.000 1.047 314 V CA 2.138 64.488 62.300 0.084 0.000 1.015 314 V CB -0.702 31.209 31.823 0.146 0.000 0.642 314 V HN 0.506 nan 8.190 nan 0.000 0.446 315 K N -0.012 120.441 120.400 0.088 0.000 2.152 315 K HA -0.152 4.166 4.320 -0.003 0.000 0.206 315 K C 2.256 178.902 176.600 0.078 0.000 1.048 315 K CA 1.418 57.749 56.287 0.074 0.000 0.933 315 K CB -0.378 32.153 32.500 0.051 0.000 0.721 315 K HN 0.499 nan 8.250 nan 0.000 0.447 316 A N 1.118 123.988 122.820 0.084 0.000 1.841 316 A HA -0.178 4.141 4.320 -0.003 0.000 0.214 316 A C 1.983 179.638 177.584 0.119 0.000 1.195 316 A CA 1.188 53.276 52.037 0.086 0.000 0.611 316 A CB -0.855 18.193 19.000 0.080 0.000 0.835 316 A HN 0.331 nan 8.150 nan 0.000 0.443 317 F N 1.110 121.079 119.950 0.032 0.000 2.154 317 F HA -0.245 4.280 4.527 -0.003 0.000 0.301 317 F C 2.342 178.173 175.800 0.050 0.000 1.087 317 F CA 2.292 60.325 58.000 0.057 0.000 1.274 317 F CB -0.148 38.885 39.000 0.054 0.000 1.009 317 F HN 0.139 nan 8.300 nan 0.000 0.485 318 V N -1.740 118.260 119.914 0.143 0.000 2.667 318 V HA -0.162 3.957 4.120 -0.003 0.000 0.252 318 V C 2.105 178.180 176.094 -0.032 0.000 1.065 318 V CA 2.055 64.389 62.300 0.056 0.000 1.083 318 V CB -0.875 31.009 31.823 0.103 0.000 0.692 318 V HN 0.355 nan 8.190 nan 0.000 0.468 319 K N 0.289 120.678 120.400 -0.019 0.000 2.459 319 K HA 0.260 4.578 4.320 -0.003 0.000 0.193 319 K C 1.548 178.111 176.600 -0.062 0.000 1.030 319 K CA 0.728 56.999 56.287 -0.027 0.000 1.026 319 K CB -0.094 32.405 32.500 -0.000 0.000 0.809 319 K HN 0.795 nan 8.250 nan 0.000 0.504 320 G N 1.525 110.253 108.800 -0.120 0.000 2.179 320 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.260 320 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.260 320 G C -0.095 174.770 174.900 -0.058 0.000 0.977 320 G CA 0.418 45.431 45.100 -0.144 0.000 0.641 320 G HN 0.465 nan 8.290 nan 0.000 0.533 321 D N 0.807 121.200 120.400 -0.011 0.000 2.551 321 D HA 0.370 5.009 4.640 -0.003 0.000 0.223 321 D C 1.794 178.143 176.300 0.080 0.000 1.144 321 D CA -0.472 53.545 54.000 0.028 0.000 1.025 321 D CB -0.074 40.744 40.800 0.030 0.000 1.085 321 D HN 0.097 nan 8.370 nan 0.000 0.506 322 L N 2.143 123.426 121.223 0.100 0.000 2.291 322 L HA -0.053 4.286 4.340 -0.003 0.000 0.214 322 L C 2.198 179.208 176.870 0.235 0.000 1.120 322 L CA 0.918 55.893 54.840 0.225 0.000 0.799 322 L CB -0.557 41.613 42.059 0.185 0.000 0.925 322 L HN 0.308 nan 8.230 nan 0.000 0.446 323 E N -0.511 119.767 120.200 0.130 0.000 2.077 323 E HA -0.229 4.119 4.350 -0.003 0.000 0.193 323 E C 2.085 178.755 176.600 0.118 0.000 0.989 323 E CA 1.234 57.701 56.400 0.112 0.000 0.800 323 E CB -0.088 29.650 29.700 0.064 0.000 0.746 323 E HN 0.378 nan 8.360 nan 0.000 0.452 324 Q N 0.147 120.006 119.800 0.098 0.000 2.062 324 Q HA -0.177 4.161 4.340 -0.003 0.000 0.209 324 Q C 2.074 178.121 176.000 0.079 0.000 0.996 324 Q CA 1.947 57.797 55.803 0.077 0.000 0.859 324 Q CB -0.417 28.358 28.738 0.062 0.000 0.920 324 Q HN 0.679 nan 8.270 nan 0.000 0.415 325 I N -2.018 118.607 120.570 0.092 0.000 3.874 325 I HA 0.210 4.378 4.170 -0.003 0.000 0.331 325 I C 1.442 177.582 176.117 0.038 0.000 1.489 325 I CA -0.148 61.154 61.300 0.003 0.000 1.187 325 I CB 0.200 38.128 38.000 -0.119 0.000 1.150 325 I HN -0.150 nan 8.210 nan 0.000 0.412 326 K N 2.647 123.174 120.400 0.211 0.000 2.103 326 K HA -0.052 4.266 4.320 -0.003 0.000 0.207 326 K C 1.911 178.677 176.600 0.275 0.000 1.048 326 K CA 2.047 58.547 56.287 0.355 0.000 0.930 326 K CB -0.845 31.785 32.500 0.217 0.000 0.716 326 K HN 0.456 nan 8.250 nan 0.000 0.444 327 G N -0.374 108.513 108.800 0.145 0.000 2.471 327 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.219 327 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.219 327 G C 1.035 176.008 174.900 0.122 0.000 1.125 327 G CA 0.696 45.870 45.100 0.123 0.000 0.775 327 G HN 0.479 nan 8.290 nan 0.000 0.548 328 N N -0.565 118.152 118.700 0.028 0.000 2.463 328 N HA 0.115 4.853 4.740 -0.003 0.000 0.181 328 N C -0.264 175.261 175.510 0.024 0.000 1.078 328 N CA -0.091 52.966 53.050 0.011 0.000 0.902 328 N CB 0.042 38.451 38.487 -0.129 0.000 0.970 328 N HN 0.212 nan 8.380 nan 0.000 0.451 329 F N 0.150 120.173 119.950 0.121 0.000 2.467 329 F HA 0.078 4.603 4.527 -0.003 0.000 0.362 329 F C 1.381 177.125 175.800 -0.094 0.000 1.090 329 F CA -0.507 57.509 58.000 0.026 0.000 1.202 329 F CB 0.849 39.857 39.000 0.012 0.000 1.113 329 F HN -0.202 nan 8.300 nan 0.000 0.541 330 V N 3.124 122.994 119.914 -0.074 0.000 2.426 330 V HA -0.016 4.103 4.120 -0.003 0.000 0.242 330 V C 0.375 176.340 176.094 -0.215 0.000 1.036 330 V CA 0.719 62.781 62.300 -0.398 0.000 1.044 330 V CB 0.003 31.323 31.823 -0.840 0.000 0.688 330 V HN 0.409 nan 8.190 nan 0.000 0.462 331 V N 1.342 121.207 119.914 -0.082 0.000 2.325 331 V HA 0.727 4.845 4.120 -0.003 0.000 0.280 331 V C 0.488 176.579 176.094 -0.005 0.000 1.016 331 V CA -0.218 62.047 62.300 -0.059 0.000 0.818 331 V CB 0.599 32.376 31.823 -0.078 0.000 1.019 331 V HN 0.343 nan 8.190 nan 0.000 0.434 332 G N 5.021 113.743 108.800 -0.130 0.000 2.547 332 G HA2 0.605 4.564 3.960 -0.003 0.000 0.291 332 G HA3 0.605 4.564 3.960 -0.003 0.000 0.291 332 G C -2.714 171.974 174.900 -0.353 0.000 1.211 332 G CA -1.591 43.233 45.100 -0.459 0.000 0.950 332 G HN 0.530 nan 8.290 nan 0.000 0.504 333 P HA 0.126 nan 4.420 nan 0.000 0.262 333 P C 0.650 177.856 177.300 -0.156 0.000 1.182 333 P CA 0.552 63.510 63.100 -0.236 0.000 0.761 333 P CB 0.585 32.145 31.700 -0.234 0.000 0.795 334 S N 0.000 115.636 115.700 -0.106 0.000 2.498 334 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 334 S CA 0.000 58.151 58.200 -0.081 0.000 1.107 334 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 334 S HN 0.000 nan 8.310 nan 0.000 0.517