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 3iml_1_D DATA FIRST_RESID 5 DATA SEQUENCE YLFTSESVSE GHPDKVADQI SDAILDAILA QDKYSRVAAE TLCNTGLVVL DATA SEQUENCE AGEITTTANI DYIQIARDTI KRIGYXXXXX XXXXXGCAVL VAYDKQXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXQG LMFGYACDET PELMPLPIHL SHRLVERQAN DATA SEQUENCE LRRDGRLPWL RPDAKSQVTV RYVDGKPHSI DTVVLSTQHA PEIDLPALRE DATA SEQUENCE AVIEEVIKPT LPADLIKGDI KFLVNPTGRF VIGGPQGDCG LTGRKIIVDT DATA SEQUENCE YGGAAPHGGG AFSGKDPSKV DRSAAYAGRY VAKNIVAAGL ASRALIQVSY DATA SEQUENCE AXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXFDLRPKGI IQMLDLLRPI DATA SEQUENCE YEKTAAYGHF GREEPEFSWE AADK 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 176.020 175.900 0.200 0.000 1.272 5 Y CA 0.000 58.172 58.100 0.121 0.000 1.940 5 Y CB 0.000 38.514 38.460 0.090 0.000 1.050 6 L N 3.326 124.784 121.223 0.391 0.000 2.265 6 L HA 0.516 4.856 4.340 -0.000 0.000 0.289 6 L C -1.125 176.018 176.870 0.455 0.000 1.033 6 L CA -0.529 54.505 54.840 0.324 0.000 0.814 6 L CB 1.185 43.351 42.059 0.179 0.000 1.203 6 L HN 0.649 nan 8.230 nan 0.000 0.423 7 F N 2.278 122.443 119.950 0.357 0.000 2.469 7 F HA 0.561 5.087 4.527 -0.000 0.000 0.332 7 F C -0.055 175.873 175.800 0.213 0.000 1.103 7 F CA -0.211 57.959 58.000 0.283 0.000 0.979 7 F CB 1.907 41.082 39.000 0.291 0.000 1.137 7 F HN 0.256 nan 8.300 nan 0.000 0.463 8 T N 4.096 118.238 114.554 -0.687 0.000 2.848 8 T HA 0.566 4.916 4.350 -0.000 0.000 0.285 8 T C -0.791 173.607 174.700 -0.502 0.000 0.995 8 T CA -0.588 61.279 62.100 -0.389 0.000 0.970 8 T CB 1.552 70.285 68.868 -0.224 0.000 0.976 8 T HN 0.553 nan 8.240 nan 0.000 0.441 9 S N 1.842 117.442 115.700 -0.167 0.000 2.715 9 S HA 0.778 5.248 4.470 -0.000 0.000 0.307 9 S C -0.776 173.796 174.600 -0.045 0.000 1.119 9 S CA -1.072 57.086 58.200 -0.070 0.000 0.937 9 S CB 1.900 65.152 63.200 0.087 0.000 1.150 9 S HN 0.889 nan 8.310 nan 0.000 0.521 10 E N -0.652 119.518 120.200 -0.049 0.000 2.433 10 E HA 0.766 5.116 4.350 -0.000 0.000 0.278 10 E C -1.229 175.318 176.600 -0.089 0.000 0.976 10 E CA -0.740 55.630 56.400 -0.049 0.000 0.793 10 E CB 1.901 31.576 29.700 -0.043 0.000 1.311 10 E HN 0.395 nan 8.360 nan 0.000 0.460 11 S N -0.043 115.624 115.700 -0.056 0.000 2.671 11 S HA 0.705 5.174 4.470 -0.000 0.000 0.277 11 S C -1.547 173.066 174.600 0.023 0.000 1.165 11 S CA -0.105 58.073 58.200 -0.036 0.000 0.822 11 S CB 1.675 64.853 63.200 -0.037 0.000 1.150 11 S HN 1.019 nan 8.310 nan 0.000 0.479 12 V N 0.610 120.548 119.914 0.039 0.000 3.007 12 V HA 0.926 5.046 4.120 -0.000 0.000 0.311 12 V C 0.026 176.177 176.094 0.095 0.000 1.120 12 V CA -0.341 61.983 62.300 0.040 0.000 0.980 12 V CB 1.263 32.983 31.823 -0.171 0.000 1.033 12 V HN 1.121 nan 8.190 nan 0.000 0.429 13 S N 1.343 117.143 115.700 0.167 0.000 2.634 13 S HA 0.238 4.708 4.470 -0.000 0.000 0.261 13 S C 0.986 175.585 174.600 -0.002 0.000 1.271 13 S CA 0.350 58.657 58.200 0.178 0.000 0.985 13 S CB 0.721 64.058 63.200 0.229 0.000 0.968 13 S HN 1.220 nan 8.310 nan 0.000 0.568 14 E N -0.064 120.083 120.200 -0.089 0.000 2.409 14 E HA -0.020 4.330 4.350 -0.000 0.000 0.198 14 E C 1.397 178.039 176.600 0.070 0.000 1.024 14 E CA 0.942 57.285 56.400 -0.095 0.000 0.861 14 E CB -0.789 28.887 29.700 -0.039 0.000 0.788 14 E HN 0.794 nan 8.360 nan 0.000 0.521 15 G N 0.719 109.595 108.800 0.126 0.000 3.042 15 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.212 15 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.212 15 G C 0.380 175.453 174.900 0.289 0.000 1.166 15 G CA -0.344 44.889 45.100 0.223 0.000 0.767 15 G HN 0.289 nan 8.290 nan 0.000 0.546 16 H N 1.653 120.809 119.070 0.142 0.000 2.848 16 H HA 0.093 4.649 4.556 -0.000 0.000 0.341 16 H C -1.322 174.063 175.328 0.096 0.000 1.060 16 H CA -1.289 54.837 56.048 0.130 0.000 1.444 16 H CB 2.116 31.938 29.762 0.099 0.000 1.446 16 H HN -0.038 nan 8.280 nan 0.000 0.583 17 P HA -0.160 nan 4.420 nan 0.000 0.215 17 P C 0.979 178.321 177.300 0.070 0.000 1.153 17 P CA 1.144 64.188 63.100 -0.093 0.000 0.853 17 P CB 0.419 32.002 31.700 -0.196 0.000 0.788 18 D N -0.284 120.264 120.400 0.247 0.000 2.144 18 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 18 D C 1.890 178.287 176.300 0.163 0.000 0.984 18 D CA 1.288 55.420 54.000 0.219 0.000 0.834 18 D CB -0.282 40.665 40.800 0.244 0.000 0.955 18 D HN 0.105 nan 8.370 nan 0.000 0.465 19 K N 0.233 120.758 120.400 0.208 0.000 2.167 19 K HA 0.003 4.323 4.320 -0.000 0.000 0.203 19 K C 2.019 178.671 176.600 0.086 0.000 1.052 19 K CA 0.083 56.431 56.287 0.101 0.000 0.956 19 K CB -0.242 32.290 32.500 0.053 0.000 0.735 19 K HN -0.059 nan 8.250 nan 0.000 0.451 20 V N 0.864 120.843 119.914 0.110 0.000 2.287 20 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 20 V C 2.223 178.362 176.094 0.075 0.000 1.053 20 V CA 2.140 64.499 62.300 0.098 0.000 1.027 20 V CB -0.891 30.989 31.823 0.094 0.000 0.646 20 V HN 0.372 nan 8.190 nan 0.000 0.447 21 A N -0.238 122.621 122.820 0.065 0.000 1.877 21 A HA -0.269 4.051 4.320 -0.000 0.000 0.216 21 A C 2.058 179.681 177.584 0.065 0.000 1.186 21 A CA 2.039 54.109 52.037 0.054 0.000 0.620 21 A CB -0.711 18.314 19.000 0.041 0.000 0.822 21 A HN 0.548 nan 8.150 nan 0.000 0.443 22 D N -0.508 119.934 120.400 0.070 0.000 2.104 22 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 22 D C 2.172 178.526 176.300 0.090 0.000 0.994 22 D CA 1.716 55.765 54.000 0.082 0.000 0.830 22 D CB -0.360 40.493 40.800 0.089 0.000 0.959 22 D HN 0.643 nan 8.370 nan 0.000 0.452 23 Q N -0.122 119.725 119.800 0.079 0.000 2.119 23 Q HA -0.027 4.313 4.340 -0.000 0.000 0.201 23 Q C 2.468 178.525 176.000 0.094 0.000 0.972 23 Q CA 0.535 56.386 55.803 0.082 0.000 0.847 23 Q CB 0.139 28.917 28.738 0.066 0.000 0.903 23 Q HN 0.341 nan 8.270 nan 0.000 0.433 24 I N -0.087 120.538 120.570 0.091 0.000 2.202 24 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 24 I C 2.282 178.468 176.117 0.115 0.000 1.091 24 I CA 0.763 62.123 61.300 0.100 0.000 1.368 24 I CB -0.234 37.819 38.000 0.088 0.000 1.058 24 I HN 0.095 nan 8.210 nan 0.000 0.410 25 S N 0.482 116.245 115.700 0.105 0.000 2.368 25 S HA -0.255 4.215 4.470 -0.000 0.000 0.226 25 S C 1.623 176.286 174.600 0.105 0.000 1.044 25 S CA 1.878 60.141 58.200 0.105 0.000 1.062 25 S CB -0.317 62.934 63.200 0.085 0.000 0.931 25 S HN 0.435 nan 8.310 nan 0.000 0.440 26 D N 0.654 121.124 120.400 0.116 0.000 2.277 26 D HA 0.171 4.811 4.640 -0.000 0.000 0.208 26 D C 1.968 178.357 176.300 0.148 0.000 0.962 26 D CA 0.790 54.876 54.000 0.142 0.000 0.865 26 D CB -0.282 40.630 40.800 0.186 0.000 0.939 26 D HN 0.375 nan 8.370 nan 0.000 0.510 27 A N 0.500 123.398 122.820 0.129 0.000 1.969 27 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 27 A C 2.244 179.901 177.584 0.121 0.000 1.169 27 A CA 0.643 52.751 52.037 0.119 0.000 0.635 27 A CB -0.439 18.625 19.000 0.106 0.000 0.810 27 A HN 0.185 nan 8.150 nan 0.000 0.445 28 I N -1.056 119.595 120.570 0.135 0.000 2.406 28 I HA -0.141 4.029 4.170 -0.000 0.000 0.249 28 I C 2.340 178.522 176.117 0.107 0.000 1.122 28 I CA 0.566 61.958 61.300 0.153 0.000 1.431 28 I CB -0.141 37.982 38.000 0.204 0.000 1.087 28 I HN 0.358 nan 8.210 nan 0.000 0.424 29 L N 1.069 122.346 121.223 0.090 0.000 1.994 29 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 29 L C 1.996 178.931 176.870 0.108 0.000 1.071 29 L CA 2.084 56.966 54.840 0.069 0.000 0.745 29 L CB -0.809 41.280 42.059 0.049 0.000 0.892 29 L HN 0.173 nan 8.230 nan 0.000 0.431 30 D N 0.001 120.490 120.400 0.148 0.000 2.092 30 D HA -0.203 4.437 4.640 -0.000 0.000 0.193 30 D C 2.190 178.541 176.300 0.085 0.000 0.994 30 D CA 1.726 55.810 54.000 0.139 0.000 0.828 30 D CB -0.418 40.460 40.800 0.131 0.000 0.963 30 D HN 0.496 nan 8.370 nan 0.000 0.450 31 A N 0.543 123.407 122.820 0.073 0.000 1.986 31 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 31 A C 2.391 179.991 177.584 0.027 0.000 1.171 31 A CA 1.096 53.158 52.037 0.042 0.000 0.640 31 A CB -0.708 18.314 19.000 0.037 0.000 0.811 31 A HN 0.235 nan 8.150 nan 0.000 0.451 32 I N -0.718 119.877 120.570 0.040 0.000 2.233 32 I HA -0.183 3.987 4.170 -0.000 0.000 0.243 32 I C 2.198 178.328 176.117 0.023 0.000 1.093 32 I CA 0.908 62.224 61.300 0.027 0.000 1.380 32 I CB -0.247 37.770 38.000 0.029 0.000 1.067 32 I HN 0.255 nan 8.210 nan 0.000 0.413 33 L N 0.511 121.755 121.223 0.036 0.000 2.201 33 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 33 L C 2.737 179.615 176.870 0.014 0.000 1.105 33 L CA 0.852 55.707 54.840 0.025 0.000 0.775 33 L CB -0.672 41.428 42.059 0.069 0.000 0.913 33 L HN 0.217 nan 8.230 nan 0.000 0.440 34 A N -0.494 122.341 122.820 0.024 0.000 2.015 34 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 34 A C 2.206 179.793 177.584 0.006 0.000 1.163 34 A CA 1.408 53.453 52.037 0.014 0.000 0.646 34 A CB -0.198 18.812 19.000 0.017 0.000 0.806 34 A HN 0.500 nan 8.150 nan 0.000 0.448 35 Q N -1.976 117.828 119.800 0.006 0.000 2.396 35 Q HA 0.061 4.401 4.340 -0.000 0.000 0.220 35 Q C -0.573 175.437 176.000 0.017 0.000 0.900 35 Q CA 0.569 56.377 55.803 0.008 0.000 0.925 35 Q CB 0.685 29.425 28.738 0.002 0.000 1.065 35 Q HN 0.508 nan 8.270 nan 0.000 0.535 36 D N 0.053 120.462 120.400 0.014 0.000 2.365 36 D HA 0.040 4.680 4.640 -0.000 0.000 0.235 36 D C -0.095 176.197 176.300 -0.013 0.000 1.368 36 D CA -0.114 53.905 54.000 0.032 0.000 1.001 36 D CB 0.842 41.674 40.800 0.054 0.000 1.364 36 D HN 0.073 nan 8.370 nan 0.000 0.577 37 K N 1.855 122.185 120.400 -0.118 0.000 2.432 37 K HA -0.049 4.271 4.320 -0.000 0.000 0.196 37 K C 0.250 176.615 176.600 -0.392 0.000 1.038 37 K CA 0.726 56.845 56.287 -0.279 0.000 0.986 37 K CB -0.035 32.226 32.500 -0.398 0.000 0.782 37 K HN 0.255 nan 8.250 nan 0.000 0.485 38 Y N 1.826 122.136 120.300 0.017 0.000 2.493 38 Y HA 0.275 4.825 4.550 -0.000 0.000 0.275 38 Y C 0.222 176.120 175.900 -0.004 0.000 1.183 38 Y CA -0.680 57.424 58.100 0.006 0.000 1.258 38 Y CB 0.323 38.786 38.460 0.005 0.000 1.108 38 Y HN -0.081 nan 8.280 nan 0.000 0.521 39 S N 1.605 117.351 115.700 0.077 0.000 2.572 39 S HA 0.187 4.657 4.470 -0.000 0.000 0.279 39 S C 0.462 175.069 174.600 0.012 0.000 1.341 39 S CA -0.573 57.652 58.200 0.042 0.000 1.043 39 S CB 0.473 63.683 63.200 0.016 0.000 0.887 39 S HN 0.221 nan 8.310 nan 0.000 0.516 40 R N 1.957 122.457 120.500 -0.000 0.000 2.229 40 R HA 0.484 4.824 4.340 -0.000 0.000 0.328 40 R C -1.189 175.082 176.300 -0.048 0.000 1.009 40 R CA -0.302 55.783 56.100 -0.026 0.000 0.864 40 R CB 0.999 31.287 30.300 -0.020 0.000 1.085 40 R HN 0.368 nan 8.270 nan 0.000 0.453 41 V N 1.737 121.610 119.914 -0.068 0.000 2.577 41 V HA 0.565 4.684 4.120 -0.000 0.000 0.303 41 V C -0.411 175.634 176.094 -0.081 0.000 1.042 41 V CA -0.943 61.304 62.300 -0.087 0.000 0.872 41 V CB 1.954 33.723 31.823 -0.090 0.000 0.998 41 V HN 0.813 nan 8.190 nan 0.000 0.423 42 A N 3.702 126.482 122.820 -0.067 0.000 2.893 42 A HA 0.829 5.149 4.320 -0.000 0.000 0.333 42 A C 0.059 177.642 177.584 -0.002 0.000 1.152 42 A CA -0.101 51.914 52.037 -0.038 0.000 0.782 42 A CB 0.638 19.622 19.000 -0.027 0.000 1.108 42 A HN 1.250 nan 8.150 nan 0.000 0.469 43 A N 2.293 125.116 122.820 0.006 0.000 2.260 43 A HA 0.649 4.969 4.320 -0.000 0.000 0.312 43 A C -0.113 177.537 177.584 0.110 0.000 1.321 43 A CA -0.374 51.719 52.037 0.092 0.000 0.928 43 A CB 0.257 19.283 19.000 0.044 0.000 1.158 43 A HN 0.581 nan 8.150 nan 0.000 0.542 44 E N 1.656 121.931 120.200 0.124 0.000 2.204 44 E HA 0.545 4.895 4.350 -0.000 0.000 0.276 44 E C -0.717 175.902 176.600 0.032 0.000 0.974 44 E CA -0.246 56.187 56.400 0.055 0.000 0.815 44 E CB 1.756 31.469 29.700 0.022 0.000 1.119 44 E HN 0.491 nan 8.360 nan 0.000 0.393 45 T N 2.212 116.778 114.554 0.019 0.000 2.881 45 T HA 0.515 4.865 4.350 -0.000 0.000 0.290 45 T C -0.499 174.196 174.700 -0.009 0.000 1.000 45 T CA -0.603 61.498 62.100 0.002 0.000 0.978 45 T CB 1.098 69.985 68.868 0.032 0.000 0.997 45 T HN 0.296 nan 8.240 nan 0.000 0.443 46 L N 3.870 125.076 121.223 -0.028 0.000 2.356 46 L HA 0.825 5.165 4.340 -0.000 0.000 0.277 46 L C -0.861 175.990 176.870 -0.031 0.000 0.996 46 L CA -0.580 54.244 54.840 -0.027 0.000 0.822 46 L CB 0.647 42.685 42.059 -0.035 0.000 1.256 46 L HN 1.005 nan 8.230 nan 0.000 0.413 47 C N 2.680 121.962 119.300 -0.030 0.000 2.547 47 C HA 0.834 5.294 4.460 -0.000 0.000 0.313 47 C C -0.330 174.627 174.990 -0.055 0.000 1.191 47 C CA -0.617 58.376 59.018 -0.041 0.000 1.474 47 C CB 0.794 28.512 27.740 -0.037 0.000 2.081 47 C HN 0.938 nan 8.230 nan 0.000 0.476 48 N N 0.985 119.649 118.700 -0.061 0.000 3.566 48 N HA 0.409 5.149 4.740 -0.000 0.000 0.354 48 N C 0.608 176.071 175.510 -0.078 0.000 1.632 48 N CA 0.189 53.198 53.050 -0.068 0.000 0.690 48 N CB -0.222 38.235 38.487 -0.051 0.000 2.273 48 N HN 0.515 nan 8.380 nan 0.000 0.643 49 T N -0.648 113.865 114.554 -0.068 0.000 2.580 49 T HA 0.024 4.374 4.350 -0.000 0.000 0.265 49 T C 1.356 176.019 174.700 -0.061 0.000 1.063 49 T CA 2.293 64.351 62.100 -0.069 0.000 1.170 49 T CB -1.031 67.807 68.868 -0.050 0.000 0.863 49 T HN 0.768 nan 8.240 nan 0.000 0.418 50 G N -0.129 108.644 108.800 -0.046 0.000 3.393 50 G HA2 0.463 4.423 3.960 -0.000 0.000 0.255 50 G HA3 0.463 4.423 3.960 -0.000 0.000 0.255 50 G C -0.298 174.582 174.900 -0.033 0.000 1.097 50 G CA -0.204 44.874 45.100 -0.036 0.000 0.780 50 G HN 0.319 nan 8.290 nan 0.000 0.540 51 L N 0.930 122.129 121.223 -0.040 0.000 2.436 51 L HA 0.691 5.031 4.340 -0.000 0.000 0.268 51 L C -1.105 175.741 176.870 -0.039 0.000 0.974 51 L CA -1.013 53.805 54.840 -0.036 0.000 0.826 51 L CB 2.507 44.543 42.059 -0.037 0.000 1.291 51 L HN -0.148 nan 8.230 nan 0.000 0.406 52 V N 5.029 124.923 119.914 -0.034 0.000 2.487 52 V HA 0.637 4.757 4.120 -0.000 0.000 0.298 52 V C -0.656 175.407 176.094 -0.052 0.000 1.028 52 V CA -0.746 61.533 62.300 -0.034 0.000 0.860 52 V CB 1.968 33.781 31.823 -0.016 0.000 0.991 52 V HN 0.468 nan 8.190 nan 0.000 0.427 53 V N 6.296 126.170 119.914 -0.066 0.000 2.448 53 V HA 0.526 4.646 4.120 -0.000 0.000 0.295 53 V C -0.372 175.635 176.094 -0.145 0.000 1.025 53 V CA -0.492 61.747 62.300 -0.103 0.000 0.859 53 V CB 1.736 33.507 31.823 -0.088 0.000 0.988 53 V HN 0.649 nan 8.190 nan 0.000 0.431 54 L N 4.751 125.816 121.223 -0.263 0.000 2.325 54 L HA 0.941 5.281 4.340 -0.000 0.000 0.281 54 L C 0.112 176.552 176.870 -0.716 0.000 1.004 54 L CA -0.251 54.306 54.840 -0.473 0.000 0.823 54 L CB 1.567 43.253 42.059 -0.622 0.000 1.236 54 L HN 0.790 nan 8.230 nan 0.000 0.415 55 A N 2.199 124.729 122.820 -0.485 0.000 2.567 55 A HA 1.016 5.336 4.320 -0.000 0.000 0.289 55 A C -0.159 177.458 177.584 0.055 0.000 1.177 55 A CA -0.081 51.787 52.037 -0.281 0.000 0.694 55 A CB 1.678 20.590 19.000 -0.147 0.000 1.292 55 A HN 0.990 nan 8.150 nan 0.000 0.425 56 G N -0.696 108.168 108.800 0.106 0.000 2.396 56 G HA2 0.378 4.337 3.960 -0.000 0.000 0.254 56 G HA3 0.378 4.337 3.960 -0.000 0.000 0.254 56 G C -1.430 173.555 174.900 0.141 0.000 1.248 56 G CA -0.165 45.013 45.100 0.130 0.000 1.033 56 G HN 1.043 nan 8.290 nan 0.000 0.502 57 E N -0.426 119.806 120.200 0.054 0.000 2.199 57 E HA 0.752 5.102 4.350 -0.000 0.000 0.265 57 E C -0.266 176.301 176.600 -0.055 0.000 0.882 57 E CA -0.349 56.054 56.400 0.006 0.000 0.759 57 E CB 1.841 31.539 29.700 -0.002 0.000 1.148 57 E HN 0.629 nan 8.360 nan 0.000 0.412 58 I N 2.092 122.618 120.570 -0.074 0.000 2.512 58 I HA 0.340 4.510 4.170 -0.000 0.000 0.287 58 I C -0.757 175.333 176.117 -0.045 0.000 1.069 58 I CA -0.632 60.603 61.300 -0.108 0.000 1.056 58 I CB 2.415 40.279 38.000 -0.227 0.000 1.229 58 I HN 0.304 nan 8.210 nan 0.000 0.429 59 T N 3.707 118.244 114.554 -0.029 0.000 2.809 59 T HA 0.546 4.896 4.350 -0.000 0.000 0.296 59 T C -0.379 174.324 174.700 0.006 0.000 1.015 59 T CA -0.412 61.685 62.100 -0.005 0.000 0.954 59 T CB 1.433 70.300 68.868 -0.001 0.000 0.950 59 T HN 0.680 nan 8.240 nan 0.000 0.450 60 T N 0.505 115.069 114.554 0.016 0.000 2.802 60 T HA 0.455 4.805 4.350 -0.000 0.000 0.311 60 T C 0.963 175.682 174.700 0.032 0.000 1.405 60 T CA -0.240 61.876 62.100 0.027 0.000 1.016 60 T CB 1.427 70.309 68.868 0.023 0.000 1.352 60 T HN 0.524 nan 8.240 nan 0.000 0.498 61 T N 0.040 114.615 114.554 0.035 0.000 3.044 61 T HA 0.531 4.881 4.350 -0.000 0.000 0.250 61 T C 1.028 175.741 174.700 0.022 0.000 1.081 61 T CA 0.411 62.529 62.100 0.030 0.000 1.040 61 T CB -0.112 68.776 68.868 0.034 0.000 0.962 61 T HN 0.869 nan 8.240 nan 0.000 0.506 62 A N 2.327 125.159 122.820 0.020 0.000 2.531 62 A HA 0.404 4.723 4.320 -0.000 0.000 0.236 62 A C 0.114 177.689 177.584 -0.014 0.000 1.062 62 A CA -0.306 51.732 52.037 0.001 0.000 0.760 62 A CB -0.061 18.939 19.000 -0.000 0.000 0.995 62 A HN 0.461 nan 8.150 nan 0.000 0.501 63 N N 1.883 120.559 118.700 -0.041 0.000 2.518 63 N HA 0.427 5.167 4.740 -0.000 0.000 0.254 63 N C -1.161 174.262 175.510 -0.145 0.000 0.979 63 N CA -0.228 52.779 53.050 -0.072 0.000 0.930 63 N CB 1.248 39.709 38.487 -0.042 0.000 1.152 63 N HN 0.424 nan 8.380 nan 0.000 0.505 64 I N 0.615 121.004 120.570 -0.300 0.000 2.569 64 I HA 0.196 4.366 4.170 -0.000 0.000 0.296 64 I C 0.279 176.056 176.117 -0.567 0.000 1.028 64 I CA -0.643 60.392 61.300 -0.440 0.000 1.082 64 I CB 2.102 39.744 38.000 -0.596 0.000 1.264 64 I HN 0.268 nan 8.210 nan 0.000 0.429 65 D N 5.107 125.316 120.400 -0.318 0.000 2.453 65 D HA 0.073 4.713 4.640 -0.000 0.000 0.223 65 D C 0.720 176.933 176.300 -0.146 0.000 1.183 65 D CA -0.085 53.800 54.000 -0.192 0.000 0.933 65 D CB 0.372 41.127 40.800 -0.074 0.000 1.038 65 D HN 0.270 nan 8.370 nan 0.000 0.513 66 Y N 2.451 122.800 120.300 0.081 0.000 2.165 66 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 66 Y C 2.252 178.202 175.900 0.084 0.000 1.155 66 Y CA 0.788 58.956 58.100 0.114 0.000 1.164 66 Y CB -0.372 38.209 38.460 0.200 0.000 0.978 66 Y HN 0.439 nan 8.280 nan 0.000 0.513 67 I N -0.527 120.167 120.570 0.206 0.000 2.179 67 I HA -0.327 3.843 4.170 -0.000 0.000 0.242 67 I C 2.502 178.672 176.117 0.087 0.000 1.088 67 I CA 1.684 63.058 61.300 0.123 0.000 1.357 67 I CB -0.455 37.597 38.000 0.086 0.000 1.051 67 I HN 0.172 nan 8.210 nan 0.000 0.409 68 Q N 1.396 121.233 119.800 0.062 0.000 2.096 68 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 68 Q C 2.009 178.041 176.000 0.053 0.000 0.982 68 Q CA 1.909 57.737 55.803 0.043 0.000 0.850 68 Q CB -0.316 28.434 28.738 0.019 0.000 0.901 68 Q HN 0.522 nan 8.270 nan 0.000 0.422 69 I N -0.192 120.418 120.570 0.066 0.000 2.252 69 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 69 I C 2.209 178.383 176.117 0.094 0.000 1.102 69 I CA 0.919 62.267 61.300 0.079 0.000 1.385 69 I CB -0.540 37.518 38.000 0.096 0.000 1.064 69 I HN 0.284 nan 8.210 nan 0.000 0.414 70 A N 1.036 123.924 122.820 0.112 0.000 1.883 70 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 70 A C 2.412 180.042 177.584 0.078 0.000 1.186 70 A CA 1.618 53.715 52.037 0.099 0.000 0.624 70 A CB -0.587 18.471 19.000 0.098 0.000 0.822 70 A HN 0.324 nan 8.150 nan 0.000 0.444 71 R N -0.580 119.961 120.500 0.068 0.000 2.075 71 R HA -0.101 4.238 4.340 -0.000 0.000 0.232 71 R C 1.577 177.912 176.300 0.058 0.000 1.126 71 R CA 1.361 57.496 56.100 0.058 0.000 0.963 71 R CB -0.464 29.864 30.300 0.048 0.000 0.858 71 R HN 0.445 nan 8.270 nan 0.000 0.435 72 D N -0.155 120.278 120.400 0.055 0.000 2.178 72 D HA -0.105 4.535 4.640 -0.000 0.000 0.201 72 D C 1.719 178.053 176.300 0.056 0.000 0.980 72 D CA 1.416 55.445 54.000 0.049 0.000 0.842 72 D CB -0.211 40.615 40.800 0.043 0.000 0.948 72 D HN 0.177 nan 8.370 nan 0.000 0.472 73 T N 0.552 115.147 114.554 0.068 0.000 2.770 73 T HA -0.016 4.334 4.350 -0.000 0.000 0.263 73 T C 2.233 176.985 174.700 0.087 0.000 1.039 73 T CA 0.441 62.586 62.100 0.076 0.000 1.142 73 T CB -0.168 68.750 68.868 0.084 0.000 0.868 73 T HN 0.132 nan 8.240 nan 0.000 0.435 74 I N 1.278 121.907 120.570 0.099 0.000 2.286 74 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 74 I C 2.556 178.753 176.117 0.134 0.000 1.115 74 I CA 1.286 62.670 61.300 0.141 0.000 1.392 74 I CB -0.288 37.784 38.000 0.121 0.000 1.065 74 I HN 0.223 nan 8.210 nan 0.000 0.418 75 K N 1.463 121.914 120.400 0.086 0.000 2.001 75 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 75 K C 2.418 179.037 176.600 0.031 0.000 1.048 75 K CA 1.458 57.779 56.287 0.057 0.000 0.932 75 K CB -0.246 32.280 32.500 0.043 0.000 0.715 75 K HN 0.103 nan 8.250 nan 0.000 0.437 76 R N 0.858 121.378 120.500 0.033 0.000 2.103 76 R HA -0.144 4.196 4.340 -0.000 0.000 0.242 76 R C 2.209 178.512 176.300 0.004 0.000 1.142 76 R CA 1.940 58.052 56.100 0.020 0.000 0.960 76 R CB -0.395 29.925 30.300 0.033 0.000 0.858 76 R HN 0.358 nan 8.270 nan 0.000 0.439 77 I N -0.679 119.901 120.570 0.015 0.000 2.454 77 I HA -0.133 4.037 4.170 -0.000 0.000 0.254 77 I C 1.537 177.560 176.117 -0.157 0.000 1.156 77 I CA 1.538 62.826 61.300 -0.020 0.000 1.433 77 I CB -0.048 37.986 38.000 0.056 0.000 1.082 77 I HN 0.703 nan 8.210 nan 0.000 0.432 78 G N -1.314 107.388 108.800 -0.164 0.000 2.227 78 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.168 78 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.168 78 G C 0.084 174.810 174.900 -0.291 0.000 1.006 78 G CA -0.626 44.329 45.100 -0.241 0.000 0.684 78 G HN 0.140 nan 8.290 nan 0.000 0.489 91 C N 1.041 120.339 119.300 -0.003 0.000 2.633 91 C HA 0.716 5.175 4.460 -0.000 0.000 0.415 91 C C 1.429 176.415 174.990 -0.006 0.000 1.393 91 C CA -0.651 58.361 59.018 -0.010 0.000 1.700 91 C CB -0.561 27.170 27.740 -0.015 0.000 2.541 91 C HN 1.194 nan 8.230 nan 0.000 0.603 92 A N 3.901 126.715 122.820 -0.011 0.000 2.540 92 A HA 0.483 4.802 4.320 -0.000 0.000 0.239 92 A C 0.105 177.681 177.584 -0.013 0.000 1.061 92 A CA -0.010 52.021 52.037 -0.010 0.000 0.758 92 A CB -0.041 18.950 19.000 -0.015 0.000 0.991 92 A HN 1.304 nan 8.150 nan 0.000 0.502 93 V N 3.959 123.867 119.914 -0.009 0.000 2.483 93 V HA 0.373 4.493 4.120 -0.000 0.000 0.297 93 V C -0.592 175.486 176.094 -0.027 0.000 1.027 93 V CA -0.486 61.806 62.300 -0.014 0.000 0.855 93 V CB 1.303 33.130 31.823 0.007 0.000 0.995 93 V HN 0.810 nan 8.190 nan 0.000 0.424 94 L N 7.135 128.325 121.223 -0.055 0.000 2.276 94 L HA 0.635 4.975 4.340 -0.000 0.000 0.286 94 L C -0.451 176.339 176.870 -0.134 0.000 1.024 94 L CA 0.068 54.863 54.840 -0.074 0.000 0.826 94 L CB 1.467 43.483 42.059 -0.072 0.000 1.211 94 L HN 0.440 nan 8.230 nan 0.000 0.422 95 V N 5.782 125.619 119.914 -0.128 0.000 2.350 95 V HA 0.650 4.770 4.120 -0.000 0.000 0.276 95 V C 0.792 176.753 176.094 -0.222 0.000 1.028 95 V CA 0.252 62.413 62.300 -0.232 0.000 0.860 95 V CB 0.866 32.633 31.823 -0.092 0.000 0.990 95 V HN 0.930 nan 8.190 nan 0.000 0.453 96 A N 4.384 126.995 122.820 -0.348 0.000 2.594 96 A HA 0.447 4.767 4.320 -0.000 0.000 0.292 96 A C -0.059 177.418 177.584 -0.178 0.000 1.026 96 A CA -0.330 51.585 52.037 -0.203 0.000 0.983 96 A CB -0.008 18.897 19.000 -0.158 0.000 1.233 96 A HN 0.609 nan 8.150 nan 0.000 0.519 97 Y N 0.873 121.096 120.300 -0.128 0.000 2.805 97 Y HA 0.161 4.711 4.550 -0.000 0.000 0.337 97 Y C 0.773 176.627 175.900 -0.076 0.000 1.252 97 Y CA 0.231 58.251 58.100 -0.134 0.000 1.515 97 Y CB 0.332 38.652 38.460 -0.234 0.000 1.305 97 Y HN 0.370 nan 8.280 nan 0.000 0.600 98 D N 2.631 123.102 120.400 0.118 0.000 2.441 98 D HA 0.292 4.932 4.640 -0.000 0.000 0.221 98 D C -0.666 175.665 176.300 0.051 0.000 1.156 98 D CA -0.231 53.806 54.000 0.063 0.000 0.896 98 D CB -0.313 40.509 40.800 0.036 0.000 1.028 98 D HN 0.594 nan 8.370 nan 0.000 0.509 99 K N 1.650 122.083 120.400 0.054 0.000 2.307 99 K HA 0.729 5.049 4.320 -0.000 0.000 0.263 99 K C 0.142 176.763 176.600 0.036 0.000 0.973 99 K CA -0.490 55.819 56.287 0.035 0.000 0.846 99 K CB 0.776 33.312 32.500 0.058 0.000 1.100 99 K HN 0.681 nan 8.250 nan 0.000 0.438 124 G N 0.047 108.902 108.800 0.091 0.000 2.340 124 G HA2 0.679 4.639 3.960 -0.000 0.000 0.300 124 G HA3 0.679 4.639 3.960 -0.000 0.000 0.300 124 G C -1.355 173.613 174.900 0.113 0.000 1.488 124 G CA 0.140 45.295 45.100 0.092 0.000 0.878 124 G HN 1.818 nan 8.290 nan 0.000 0.618 125 L N -0.823 120.439 121.223 0.067 0.000 2.370 125 L HA 1.009 5.349 4.340 -0.000 0.000 0.266 125 L C 0.001 176.854 176.870 -0.030 0.000 1.002 125 L CA -1.163 53.666 54.840 -0.019 0.000 0.818 125 L CB 2.343 44.376 42.059 -0.043 0.000 1.325 125 L HN 0.824 nan 8.230 nan 0.000 0.418 126 M N 0.720 120.214 119.600 -0.177 0.000 2.426 126 M HA 0.566 5.046 4.480 -0.000 0.000 0.289 126 M C -2.203 173.929 176.300 -0.281 0.000 1.168 126 M CA -0.260 54.968 55.300 -0.120 0.000 0.933 126 M CB 1.516 34.146 32.600 0.050 0.000 1.750 126 M HN 0.574 nan 8.290 nan 0.000 0.494 127 F N 0.130 120.091 119.950 0.017 0.000 2.575 127 F HA 0.935 5.462 4.527 -0.000 0.000 0.330 127 F C 0.930 176.773 175.800 0.072 0.000 1.056 127 F CA -0.409 57.607 58.000 0.026 0.000 0.964 127 F CB 2.452 41.458 39.000 0.010 0.000 1.258 127 F HN 0.835 nan 8.300 nan 0.000 0.484 128 G N 0.027 108.968 108.800 0.234 0.000 2.533 128 G HA2 0.579 4.539 3.960 -0.000 0.000 0.304 128 G HA3 0.579 4.539 3.960 -0.000 0.000 0.304 128 G C -2.608 172.287 174.900 -0.007 0.000 1.263 128 G CA -0.682 44.487 45.100 0.117 0.000 0.964 128 G HN 0.593 nan 8.290 nan 0.000 0.479 129 Y N -0.076 119.995 120.300 -0.382 0.000 2.558 129 Y HA 0.661 5.211 4.550 -0.000 0.000 0.333 129 Y C -0.761 174.981 175.900 -0.263 0.000 1.125 129 Y CA -0.455 57.363 58.100 -0.470 0.000 1.039 129 Y CB 1.966 39.931 38.460 -0.826 0.000 1.331 129 Y HN 1.072 nan 8.280 nan 0.000 0.456 130 A N 2.649 124.988 122.820 -0.801 0.000 2.606 130 A HA 0.886 5.206 4.320 -0.000 0.000 0.293 130 A C -1.282 175.896 177.584 -0.676 0.000 1.082 130 A CA -0.106 51.635 52.037 -0.493 0.000 0.685 130 A CB 0.661 19.535 19.000 -0.210 0.000 1.284 130 A HN 1.725 nan 8.150 nan 0.000 0.408 131 C N -0.996 118.124 119.300 -0.301 0.000 3.306 131 C HA 0.726 5.186 4.460 -0.000 0.000 0.335 131 C C 0.540 175.497 174.990 -0.054 0.000 1.382 131 C CA -0.175 58.728 59.018 -0.192 0.000 1.254 131 C CB 0.972 28.644 27.740 -0.113 0.000 1.555 131 C HN 0.909 nan 8.230 nan 0.000 0.463 132 D N 0.108 120.492 120.400 -0.026 0.000 2.350 132 D HA -0.030 4.610 4.640 -0.000 0.000 0.216 132 D C 1.680 177.989 176.300 0.014 0.000 0.968 132 D CA 1.251 55.248 54.000 -0.006 0.000 0.894 132 D CB 0.063 40.864 40.800 0.002 0.000 0.909 132 D HN 0.760 nan 8.370 nan 0.000 0.520 133 E N -0.591 119.635 120.200 0.044 0.000 2.333 133 E HA -0.036 4.314 4.350 -0.000 0.000 0.198 133 E C 0.542 177.153 176.600 0.018 0.000 1.007 133 E CA 0.785 57.221 56.400 0.060 0.000 0.845 133 E CB 0.130 29.909 29.700 0.132 0.000 0.766 133 E HN 0.344 nan 8.360 nan 0.000 0.507 134 T N -3.596 110.943 114.554 -0.026 0.000 2.883 134 T HA 0.273 4.623 4.350 -0.000 0.000 0.296 134 T C -2.481 172.171 174.700 -0.080 0.000 1.117 134 T CA -1.858 60.179 62.100 -0.105 0.000 1.006 134 T CB 1.952 70.613 68.868 -0.345 0.000 1.191 134 T HN -0.318 nan 8.240 nan 0.000 0.508 135 P HA 0.159 nan 4.420 nan 0.000 0.231 135 P C 0.587 177.873 177.300 -0.023 0.000 1.168 135 P CA 0.617 63.698 63.100 -0.031 0.000 0.779 135 P CB 0.049 31.743 31.700 -0.010 0.000 0.844 136 E N -0.170 119.997 120.200 -0.055 0.000 2.476 136 E HA 0.158 4.508 4.350 -0.000 0.000 0.191 136 E C 0.542 177.157 176.600 0.026 0.000 1.064 136 E CA -0.068 56.334 56.400 0.004 0.000 0.866 136 E CB -0.720 29.007 29.700 0.046 0.000 0.952 136 E HN 0.067 nan 8.360 nan 0.000 0.492 137 L N -0.244 120.975 121.223 -0.007 0.000 3.717 137 L HA -0.237 4.103 4.340 -0.000 0.000 0.414 137 L C -0.440 176.472 176.870 0.070 0.000 1.228 137 L CA 0.205 55.054 54.840 0.014 0.000 0.918 137 L CB -1.479 40.586 42.059 0.010 0.000 1.865 137 L HN 0.272 nan 8.230 nan 0.000 0.922 138 M N -0.228 119.427 119.600 0.091 0.000 2.578 138 M HA 0.560 5.040 4.480 -0.000 0.000 0.321 138 M C -2.149 174.297 176.300 0.244 0.000 1.182 138 M CA -2.168 53.276 55.300 0.239 0.000 0.965 138 M CB 1.469 34.267 32.600 0.329 0.000 1.694 138 M HN -0.285 nan 8.290 nan 0.000 0.461 139 P HA -0.009 nan 4.420 nan 0.000 0.267 139 P C 0.775 178.281 177.300 0.342 0.000 1.200 139 P CA -0.224 63.091 63.100 0.358 0.000 0.772 139 P CB 0.493 32.423 31.700 0.384 0.000 0.855 140 L N 5.865 127.279 121.223 0.319 0.000 2.017 140 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 140 L C -0.906 176.155 176.870 0.318 0.000 1.073 140 L CA 2.569 57.578 54.840 0.282 0.000 0.745 140 L CB -2.249 39.922 42.059 0.186 0.000 0.894 140 L HN 0.354 nan 8.230 nan 0.000 0.432 141 P HA -0.148 nan 4.420 nan 0.000 0.216 141 P C 1.950 179.389 177.300 0.232 0.000 1.153 141 P CA 1.231 64.515 63.100 0.308 0.000 0.848 141 P CB -0.052 31.913 31.700 0.442 0.000 0.787 142 I N -1.264 119.469 120.570 0.270 0.000 2.315 142 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 142 I C 2.307 178.516 176.117 0.152 0.000 1.117 142 I CA 1.658 63.049 61.300 0.151 0.000 1.404 142 I CB -0.872 37.275 38.000 0.244 0.000 1.071 142 I HN -0.064 nan 8.210 nan 0.000 0.419 143 H N 0.157 119.360 119.070 0.221 0.000 2.326 143 H HA -0.064 4.492 4.556 -0.000 0.000 0.301 143 H C 2.075 177.524 175.328 0.201 0.000 1.081 143 H CA 2.130 58.334 56.048 0.260 0.000 1.334 143 H CB -0.231 29.674 29.762 0.239 0.000 1.385 143 H HN 0.334 nan 8.280 nan 0.000 0.504 144 L N -0.537 120.780 121.223 0.156 0.000 2.083 144 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 144 L C 2.577 179.471 176.870 0.040 0.000 1.083 144 L CA 1.212 56.093 54.840 0.070 0.000 0.752 144 L CB -0.429 41.708 42.059 0.130 0.000 0.899 144 L HN 0.288 nan 8.230 nan 0.000 0.433 145 S N -1.392 114.331 115.700 0.038 0.000 2.368 145 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 145 S C 1.923 176.542 174.600 0.032 0.000 1.030 145 S CA 0.931 59.134 58.200 0.005 0.000 0.999 145 S CB -0.316 62.846 63.200 -0.063 0.000 0.844 145 S HN 0.446 nan 8.310 nan 0.000 0.459 146 H N 0.838 119.952 119.070 0.073 0.000 2.321 146 H HA 0.101 4.657 4.556 -0.000 0.000 0.300 146 H C 2.444 177.781 175.328 0.016 0.000 1.087 146 H CA 1.349 57.454 56.048 0.095 0.000 1.319 146 H CB -0.210 29.610 29.762 0.096 0.000 1.379 146 H HN 0.120 nan 8.280 nan 0.000 0.501 147 R N 0.417 120.932 120.500 0.026 0.000 2.115 147 R HA -0.004 4.336 4.340 -0.000 0.000 0.230 147 R C 2.612 178.888 176.300 -0.041 0.000 1.111 147 R CA 0.360 56.413 56.100 -0.077 0.000 0.976 147 R CB -0.464 29.734 30.300 -0.170 0.000 0.870 147 R HN 0.247 nan 8.270 nan 0.000 0.445 148 L N -0.354 120.877 121.223 0.013 0.000 2.027 148 L HA -0.146 4.194 4.340 -0.000 0.000 0.206 148 L C 2.143 179.034 176.870 0.036 0.000 1.074 148 L CA 1.309 56.164 54.840 0.025 0.000 0.745 148 L CB -0.489 41.602 42.059 0.054 0.000 0.898 148 L HN 0.127 nan 8.230 nan 0.000 0.433 149 V N -3.267 116.705 119.914 0.096 0.000 2.548 149 V HA -0.188 3.931 4.120 -0.000 0.000 0.249 149 V C 2.174 178.304 176.094 0.059 0.000 1.055 149 V CA 1.591 63.984 62.300 0.155 0.000 1.065 149 V CB -0.671 31.326 31.823 0.289 0.000 0.681 149 V HN 0.483 nan 8.190 nan 0.000 0.462 150 E N 1.074 121.168 120.200 -0.176 0.000 2.085 150 E HA -0.305 4.045 4.350 -0.000 0.000 0.194 150 E C 2.365 178.781 176.600 -0.307 0.000 0.994 150 E CA 1.702 57.720 56.400 -0.637 0.000 0.801 150 E CB -0.148 29.161 29.700 -0.651 0.000 0.743 150 E HN 0.557 nan 8.360 nan 0.000 0.453 151 R N 0.780 121.180 120.500 -0.167 0.000 2.091 151 R HA -0.226 4.114 4.340 -0.000 0.000 0.238 151 R C 2.404 178.647 176.300 -0.095 0.000 1.136 151 R CA 2.249 58.281 56.100 -0.114 0.000 0.959 151 R CB -0.395 29.861 30.300 -0.073 0.000 0.856 151 R HN 0.265 nan 8.270 nan 0.000 0.437 152 Q N -0.386 119.378 119.800 -0.059 0.000 2.167 152 Q HA 0.056 4.396 4.340 -0.000 0.000 0.202 152 Q C 1.817 177.777 176.000 -0.066 0.000 0.970 152 Q CA 1.850 57.622 55.803 -0.052 0.000 0.855 152 Q CB -0.575 28.161 28.738 -0.003 0.000 0.911 152 Q HN 0.316 nan 8.270 nan 0.000 0.438 153 A N 0.976 123.765 122.820 -0.052 0.000 1.898 153 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 153 A C 1.952 179.485 177.584 -0.085 0.000 1.181 153 A CA 1.403 53.415 52.037 -0.043 0.000 0.620 153 A CB -0.678 18.338 19.000 0.026 0.000 0.819 153 A HN 0.471 nan 8.150 nan 0.000 0.442 154 N N -0.016 118.615 118.700 -0.115 0.000 2.120 154 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 154 N C 1.457 176.902 175.510 -0.108 0.000 1.024 154 N CA 1.228 54.212 53.050 -0.110 0.000 0.852 154 N CB -0.480 37.935 38.487 -0.118 0.000 1.003 154 N HN 0.291 nan 8.380 nan 0.000 0.424 155 L N 1.393 122.544 121.223 -0.119 0.000 2.141 155 L HA -0.031 4.309 4.340 -0.000 0.000 0.209 155 L C 2.425 179.189 176.870 -0.176 0.000 1.094 155 L CA 1.168 55.922 54.840 -0.144 0.000 0.763 155 L CB -0.735 41.231 42.059 -0.155 0.000 0.908 155 L HN 0.163 nan 8.230 nan 0.000 0.437 156 R N -0.721 119.680 120.500 -0.164 0.000 2.075 156 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 156 R C 2.419 178.637 176.300 -0.136 0.000 1.126 156 R CA 1.275 57.273 56.100 -0.171 0.000 0.963 156 R CB -0.055 30.162 30.300 -0.139 0.000 0.858 156 R HN 0.223 nan 8.270 nan 0.000 0.435 157 R N 0.225 120.660 120.500 -0.109 0.000 2.093 157 R HA -0.088 4.252 4.340 -0.000 0.000 0.224 157 R C 1.283 177.533 176.300 -0.083 0.000 1.101 157 R CA 1.649 57.698 56.100 -0.086 0.000 0.979 157 R CB -0.026 30.233 30.300 -0.069 0.000 0.877 157 R HN 0.478 nan 8.270 nan 0.000 0.441 158 D N -1.723 118.624 120.400 -0.089 0.000 2.340 158 D HA 0.062 4.702 4.640 -0.000 0.000 0.220 158 D C 0.893 177.140 176.300 -0.089 0.000 1.039 158 D CA 0.645 54.597 54.000 -0.080 0.000 0.866 158 D CB 0.466 41.223 40.800 -0.073 0.000 0.913 158 D HN 0.220 nan 8.370 nan 0.000 0.523 159 G N 0.521 109.254 108.800 -0.113 0.000 2.148 159 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.254 159 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.254 159 G C 1.314 176.128 174.900 -0.145 0.000 0.981 159 G CA 0.246 45.272 45.100 -0.124 0.000 0.670 159 G HN 0.272 nan 8.290 nan 0.000 0.528 160 R N -0.442 119.966 120.500 -0.154 0.000 2.091 160 R HA 0.057 4.397 4.340 -0.000 0.000 0.238 160 R C 1.111 177.276 176.300 -0.224 0.000 1.136 160 R CA 1.209 57.219 56.100 -0.151 0.000 0.959 160 R CB -0.310 29.909 30.300 -0.136 0.000 0.856 160 R HN 0.529 nan 8.270 nan 0.000 0.437 161 L N 2.220 123.219 121.223 -0.372 0.000 2.356 161 L HA 0.270 4.610 4.340 -0.000 0.000 0.264 161 L C -1.605 174.788 176.870 -0.794 0.000 1.029 161 L CA -1.543 52.858 54.840 -0.733 0.000 0.897 161 L CB 2.065 43.514 42.059 -1.017 0.000 1.256 161 L HN -0.038 nan 8.230 nan 0.000 0.444 162 P HA -0.129 nan 4.420 nan 0.000 0.223 162 P C 1.032 178.216 177.300 -0.194 0.000 1.151 162 P CA 0.978 63.912 63.100 -0.277 0.000 0.787 162 P CB 0.058 31.701 31.700 -0.095 0.000 0.788 163 W N -0.716 120.584 121.300 0.001 0.000 3.256 163 W HA 0.282 4.942 4.660 -0.000 0.000 0.269 163 W C 0.095 176.632 176.519 0.031 0.000 1.310 163 W CA -0.659 56.699 57.345 0.022 0.000 1.673 163 W CB -1.123 28.359 29.460 0.037 0.000 1.115 163 W HN -0.206 nan 8.180 nan 0.000 0.686 164 L N 2.395 123.509 121.223 -0.182 0.000 2.426 164 L HA 0.217 4.557 4.340 -0.000 0.000 0.271 164 L C 0.544 177.391 176.870 -0.039 0.000 1.169 164 L CA 0.378 55.165 54.840 -0.088 0.000 0.836 164 L CB 0.430 42.326 42.059 -0.272 0.000 1.112 164 L HN -0.155 nan 8.230 nan 0.000 0.465 165 R N 2.859 123.342 120.500 -0.029 0.000 2.923 165 R HA 0.350 4.690 4.340 -0.000 0.000 0.252 165 R C -1.758 174.458 176.300 -0.141 0.000 1.130 165 R CA -1.360 54.682 56.100 -0.097 0.000 1.043 165 R CB 1.110 31.355 30.300 -0.092 0.000 1.205 165 R HN 0.227 nan 8.270 nan 0.000 0.495 166 P HA -0.113 nan 4.420 nan 0.000 0.217 166 P C -0.373 176.892 177.300 -0.058 0.000 1.150 166 P CA 1.157 64.123 63.100 -0.223 0.000 0.832 166 P CB 0.141 31.472 31.700 -0.614 0.000 0.787 167 D N -0.195 120.194 120.400 -0.018 0.000 2.350 167 D HA 0.418 5.058 4.640 -0.000 0.000 0.249 167 D C -0.405 175.922 176.300 0.045 0.000 1.119 167 D CA 0.159 54.206 54.000 0.078 0.000 0.886 167 D CB 0.438 41.302 40.800 0.107 0.000 1.195 167 D HN 0.011 nan 8.370 nan 0.000 0.437 168 A N 2.908 125.854 122.820 0.210 0.000 2.599 168 A HA 0.614 4.934 4.320 -0.000 0.000 0.294 168 A C -1.208 176.546 177.584 0.284 0.000 1.055 168 A CA -0.835 51.355 52.037 0.255 0.000 0.683 168 A CB 1.361 20.460 19.000 0.165 0.000 1.278 168 A HN 0.467 nan 8.150 nan 0.000 0.412 169 K N 0.539 121.101 120.400 0.271 0.000 2.464 169 K HA 0.723 5.043 4.320 -0.000 0.000 0.253 169 K C -0.801 175.887 176.600 0.148 0.000 0.933 169 K CA -0.497 55.905 56.287 0.191 0.000 0.801 169 K CB 2.400 35.010 32.500 0.183 0.000 1.271 169 K HN 0.952 nan 8.250 nan 0.000 0.430 170 S N 1.194 116.958 115.700 0.106 0.000 2.568 170 S HA 0.476 4.946 4.470 -0.000 0.000 0.293 170 S C -1.018 173.614 174.600 0.054 0.000 1.089 170 S CA -0.822 57.431 58.200 0.087 0.000 0.945 170 S CB 2.189 65.441 63.200 0.086 0.000 1.077 170 S HN 0.620 nan 8.310 nan 0.000 0.485 171 Q N 1.353 121.185 119.800 0.053 0.000 2.271 171 Q HA 0.602 4.942 4.340 -0.000 0.000 0.268 171 Q C -2.155 173.871 176.000 0.043 0.000 1.021 171 Q CA -0.699 55.122 55.803 0.029 0.000 0.802 171 Q CB 2.079 30.826 28.738 0.016 0.000 1.282 171 Q HN 0.714 nan 8.270 nan 0.000 0.431 172 V N 2.878 122.816 119.914 0.040 0.000 2.444 172 V HA 0.489 4.609 4.120 -0.000 0.000 0.294 172 V C -0.474 175.653 176.094 0.055 0.000 1.022 172 V CA -0.515 61.821 62.300 0.061 0.000 0.850 172 V CB 1.909 33.783 31.823 0.086 0.000 0.992 172 V HN 0.813 nan 8.190 nan 0.000 0.426 173 T N 4.652 119.237 114.554 0.051 0.000 2.756 173 T HA 0.563 4.913 4.350 -0.000 0.000 0.290 173 T C -0.278 174.473 174.700 0.085 0.000 0.985 173 T CA -0.279 61.857 62.100 0.059 0.000 0.955 173 T CB 1.381 70.268 68.868 0.032 0.000 0.930 173 T HN 0.345 nan 8.240 nan 0.000 0.451 174 V N 4.018 124.025 119.914 0.155 0.000 2.547 174 V HA 0.514 4.634 4.120 -0.000 0.000 0.299 174 V C 0.383 176.539 176.094 0.103 0.000 1.040 174 V CA -1.046 61.304 62.300 0.084 0.000 0.913 174 V CB 1.818 33.661 31.823 0.032 0.000 0.992 174 V HN 0.685 nan 8.190 nan 0.000 0.449 175 R N 2.986 123.475 120.500 -0.017 0.000 2.254 175 R HA 0.404 4.744 4.340 -0.000 0.000 0.318 175 R C -1.747 174.458 176.300 -0.157 0.000 1.031 175 R CA -0.375 55.726 56.100 0.001 0.000 0.905 175 R CB 0.658 30.984 30.300 0.044 0.000 1.050 175 R HN 0.678 nan 8.270 nan 0.000 0.456 176 Y N 3.046 123.179 120.300 -0.279 0.000 2.331 176 Y HA 0.313 4.862 4.550 -0.000 0.000 0.338 176 Y C -0.066 175.619 175.900 -0.359 0.000 0.976 176 Y CA -0.506 57.359 58.100 -0.392 0.000 1.137 176 Y CB 2.085 40.050 38.460 -0.824 0.000 1.172 176 Y HN 0.252 nan 8.280 nan 0.000 0.478 177 V N 2.845 122.707 119.914 -0.086 0.000 2.555 177 V HA 0.527 4.647 4.120 -0.000 0.000 0.302 177 V C 0.118 176.197 176.094 -0.025 0.000 1.038 177 V CA 0.253 62.491 62.300 -0.104 0.000 0.887 177 V CB 0.884 32.562 31.823 -0.242 0.000 0.991 177 V HN 0.988 nan 8.190 nan 0.000 0.434 178 D N 3.309 123.708 120.400 -0.001 0.000 2.701 178 D HA -0.037 4.603 4.640 -0.000 0.000 0.235 178 D C 1.868 178.208 176.300 0.066 0.000 1.155 178 D CA 1.756 55.775 54.000 0.032 0.000 0.649 178 D CB -1.808 39.002 40.800 0.016 0.000 1.050 178 D HN 2.698 nan 8.370 nan 0.000 0.425 179 G N -3.032 105.829 108.800 0.101 0.000 2.212 179 G HA2 0.278 4.238 3.960 -0.000 0.000 0.266 179 G HA3 0.278 4.238 3.960 -0.000 0.000 0.266 179 G C 0.693 175.728 174.900 0.225 0.000 0.978 179 G CA 2.004 47.196 45.100 0.152 0.000 0.632 179 G HN 2.190 nan 8.290 nan 0.000 0.537 180 K N 0.357 120.863 120.400 0.177 0.000 2.203 180 K HA 0.848 5.168 4.320 -0.000 0.000 0.251 180 K C -2.699 173.902 176.600 0.002 0.000 0.944 180 K CA -1.555 54.819 56.287 0.144 0.000 0.829 180 K CB 0.884 33.426 32.500 0.070 0.000 1.125 180 K HN 0.084 nan 8.250 nan 0.000 0.430 181 P HA 0.016 nan 4.420 nan 0.000 0.261 181 P C -0.179 177.031 177.300 -0.151 0.000 1.183 181 P CA 0.420 63.270 63.100 -0.416 0.000 0.761 181 P CB 0.336 31.866 31.700 -0.284 0.000 0.785 182 H N 1.637 120.555 119.070 -0.254 0.000 2.426 182 H HA 0.175 4.731 4.556 -0.000 0.000 0.286 182 H C 0.050 175.311 175.328 -0.113 0.000 0.990 182 H CA 0.461 56.425 56.048 -0.140 0.000 1.237 182 H CB 1.009 30.703 29.762 -0.114 0.000 1.466 182 H HN 0.461 nan 8.280 nan 0.000 0.525 183 S N 0.167 115.773 115.700 -0.156 0.000 2.565 183 S HA 0.377 4.847 4.470 -0.000 0.000 0.269 183 S C -1.111 173.433 174.600 -0.093 0.000 1.153 183 S CA -0.933 57.162 58.200 -0.174 0.000 0.835 183 S CB 1.571 64.669 63.200 -0.170 0.000 1.122 183 S HN 0.195 nan 8.310 nan 0.000 0.462 184 I N 2.458 122.983 120.570 -0.075 0.000 2.301 184 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 184 I C 1.017 177.101 176.117 -0.055 0.000 1.046 184 I CA -0.324 60.951 61.300 -0.041 0.000 1.282 184 I CB 0.960 38.955 38.000 -0.009 0.000 1.409 184 I HN 0.936 nan 8.210 nan 0.000 0.484 185 D N 4.009 124.390 120.400 -0.030 0.000 2.106 185 D HA -0.037 4.603 4.640 -0.000 0.000 0.203 185 D C 0.171 176.430 176.300 -0.069 0.000 0.977 185 D CA 1.264 55.242 54.000 -0.038 0.000 0.844 185 D CB 0.528 41.329 40.800 0.002 0.000 1.002 185 D HN 0.469 nan 8.370 nan 0.000 0.461 186 T N -0.120 114.412 114.554 -0.036 0.000 2.912 186 T HA 0.540 4.890 4.350 -0.000 0.000 0.299 186 T C -1.221 173.491 174.700 0.020 0.000 1.052 186 T CA -0.750 61.329 62.100 -0.036 0.000 0.996 186 T CB 2.375 71.236 68.868 -0.012 0.000 1.070 186 T HN -0.191 nan 8.240 nan 0.000 0.465 187 V N 3.107 123.061 119.914 0.067 0.000 2.409 187 V HA 0.484 4.604 4.120 -0.000 0.000 0.291 187 V C -0.194 175.992 176.094 0.153 0.000 1.020 187 V CA -0.761 61.626 62.300 0.145 0.000 0.848 187 V CB 1.702 33.678 31.823 0.256 0.000 0.990 187 V HN 0.733 nan 8.190 nan 0.000 0.430 188 V N 6.351 126.331 119.914 0.109 0.000 2.481 188 V HA 0.540 4.660 4.120 -0.000 0.000 0.286 188 V C -0.263 175.898 176.094 0.113 0.000 1.042 188 V CA -0.486 61.877 62.300 0.104 0.000 0.928 188 V CB 1.672 33.538 31.823 0.072 0.000 0.986 188 V HN 0.712 nan 8.190 nan 0.000 0.462 189 L N 4.044 125.341 121.223 0.123 0.000 2.491 189 L HA 0.536 4.876 4.340 -0.000 0.000 0.267 189 L C -0.367 176.598 176.870 0.159 0.000 0.971 189 L CA 0.209 55.128 54.840 0.131 0.000 0.857 189 L CB 1.889 44.016 42.059 0.114 0.000 1.226 189 L HN 0.640 nan 8.230 nan 0.000 0.408 190 S N 2.299 118.117 115.700 0.198 0.000 2.433 190 S HA 0.567 5.037 4.470 -0.000 0.000 0.310 190 S C -0.401 174.441 174.600 0.404 0.000 1.097 190 S CA -0.292 58.086 58.200 0.296 0.000 1.103 190 S CB 1.487 64.840 63.200 0.254 0.000 0.992 190 S HN 0.618 nan 8.310 nan 0.000 0.469 191 T N 2.908 117.701 114.554 0.399 0.000 2.876 191 T HA 0.372 4.722 4.350 -0.000 0.000 0.289 191 T C -0.591 174.107 174.700 -0.003 0.000 1.014 191 T CA -0.615 61.615 62.100 0.216 0.000 0.986 191 T CB 1.266 70.240 68.868 0.176 0.000 1.021 191 T HN 0.640 nan 8.240 nan 0.000 0.458 192 Q N 2.428 121.861 119.800 -0.612 0.000 2.421 192 Q HA 0.380 4.720 4.340 -0.000 0.000 0.255 192 Q C -0.736 175.190 176.000 -0.124 0.000 1.013 192 Q CA 0.114 55.422 55.803 -0.826 0.000 0.895 192 Q CB 0.301 28.545 28.738 -0.823 0.000 1.271 192 Q HN 0.924 nan 8.270 nan 0.000 0.460 193 H N -1.063 117.954 119.070 -0.088 0.000 3.003 193 H HA 0.628 5.184 4.556 -0.000 0.000 0.327 193 H C -1.624 173.758 175.328 0.091 0.000 1.353 193 H CA -0.573 55.540 56.048 0.107 0.000 1.142 193 H CB 0.503 30.400 29.762 0.225 0.000 1.864 193 H HN 0.694 nan 8.280 nan 0.000 0.529 194 A N 1.449 124.422 122.820 0.254 0.000 2.425 194 A HA 0.292 4.612 4.320 -0.000 0.000 0.242 194 A C -1.437 176.251 177.584 0.173 0.000 1.077 194 A CA -0.872 51.258 52.037 0.157 0.000 0.781 194 A CB -0.302 18.817 19.000 0.199 0.000 1.020 194 A HN 0.779 nan 8.150 nan 0.000 0.494 195 P HA -0.089 nan 4.420 nan 0.000 0.226 195 P C 0.587 177.936 177.300 0.083 0.000 1.153 195 P CA 1.105 64.253 63.100 0.080 0.000 0.777 195 P CB 0.237 31.959 31.700 0.037 0.000 0.794 196 E N -0.508 119.735 120.200 0.072 0.000 2.152 196 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 196 E C 0.906 177.481 176.600 -0.042 0.000 0.983 196 E CA 0.315 56.731 56.400 0.027 0.000 0.818 196 E CB -0.505 29.222 29.700 0.045 0.000 0.758 196 E HN 0.197 nan 8.360 nan 0.000 0.467 197 I N 2.220 122.726 120.570 -0.107 0.000 2.474 197 I HA 0.015 4.184 4.170 -0.000 0.000 0.287 197 I C -0.325 175.605 176.117 -0.311 0.000 1.048 197 I CA -1.002 60.086 61.300 -0.353 0.000 1.383 197 I CB 0.493 37.957 38.000 -0.894 0.000 1.412 197 I HN -0.008 nan 8.210 nan 0.000 0.531 198 D N 6.739 126.966 120.400 -0.289 0.000 2.302 198 D HA 0.038 4.678 4.640 -0.000 0.000 0.248 198 D C 1.130 177.258 176.300 -0.286 0.000 1.094 198 D CA -0.344 53.526 54.000 -0.217 0.000 0.897 198 D CB 1.182 41.895 40.800 -0.145 0.000 1.200 198 D HN 0.574 nan 8.370 nan 0.000 0.429 199 L N 1.488 122.582 121.223 -0.214 0.000 2.013 199 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 199 L C -0.557 176.212 176.870 -0.167 0.000 1.073 199 L CA 1.695 56.413 54.840 -0.204 0.000 0.753 199 L CB -1.480 40.518 42.059 -0.102 0.000 0.890 199 L HN 0.402 nan 8.230 nan 0.000 0.432 200 P HA -0.188 nan 4.420 nan 0.000 0.215 200 P C 1.374 178.609 177.300 -0.108 0.000 1.157 200 P CA 1.888 64.935 63.100 -0.089 0.000 0.868 200 P CB -0.042 31.619 31.700 -0.065 0.000 0.788 201 A N -0.794 121.935 122.820 -0.153 0.000 2.015 201 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 201 A C 2.199 179.655 177.584 -0.213 0.000 1.163 201 A CA 1.107 53.050 52.037 -0.158 0.000 0.646 201 A CB -1.632 17.260 19.000 -0.181 0.000 0.806 201 A HN 0.194 nan 8.150 nan 0.000 0.448 202 L N -0.717 120.289 121.223 -0.361 0.000 2.027 202 L HA -0.174 4.165 4.340 -0.000 0.000 0.206 202 L C 2.658 179.477 176.870 -0.084 0.000 1.074 202 L CA 1.585 56.176 54.840 -0.416 0.000 0.745 202 L CB -0.288 41.421 42.059 -0.583 0.000 0.898 202 L HN 0.328 nan 8.230 nan 0.000 0.433 203 R N -0.172 120.280 120.500 -0.081 0.000 2.073 203 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 203 R C 2.168 178.461 176.300 -0.012 0.000 1.134 203 R CA 1.922 58.011 56.100 -0.018 0.000 0.952 203 R CB -0.380 29.912 30.300 -0.013 0.000 0.850 203 R HN 0.499 nan 8.270 nan 0.000 0.433 204 E N 0.411 120.599 120.200 -0.020 0.000 2.058 204 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 204 E C 2.055 178.656 176.600 0.003 0.000 0.997 204 E CA 1.360 57.750 56.400 -0.016 0.000 0.801 204 E CB -0.129 29.563 29.700 -0.013 0.000 0.746 204 E HN 0.384 nan 8.360 nan 0.000 0.450 205 A N 0.676 123.533 122.820 0.063 0.000 1.930 205 A HA -0.121 4.198 4.320 -0.000 0.000 0.217 205 A C 2.457 180.097 177.584 0.093 0.000 1.175 205 A CA 1.045 53.157 52.037 0.125 0.000 0.627 205 A CB -0.472 18.717 19.000 0.315 0.000 0.815 205 A HN 0.120 nan 8.150 nan 0.000 0.443 206 V N 0.091 120.073 119.914 0.113 0.000 2.358 206 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 206 V C 2.396 178.463 176.094 -0.045 0.000 1.047 206 V CA 1.857 64.195 62.300 0.064 0.000 1.035 206 V CB -0.636 31.252 31.823 0.109 0.000 0.658 206 V HN 0.561 nan 8.190 nan 0.000 0.452 207 I N -0.055 120.450 120.570 -0.108 0.000 2.142 207 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 207 I C 2.621 178.587 176.117 -0.252 0.000 1.078 207 I CA 2.057 63.180 61.300 -0.296 0.000 1.343 207 I CB -0.299 37.478 38.000 -0.370 0.000 1.046 207 I HN 0.373 nan 8.210 nan 0.000 0.405 208 E N 0.357 120.472 120.200 -0.141 0.000 2.107 208 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 208 E C 1.891 178.448 176.600 -0.072 0.000 0.982 208 E CA 0.985 57.326 56.400 -0.098 0.000 0.809 208 E CB 0.276 29.945 29.700 -0.051 0.000 0.756 208 E HN 0.416 nan 8.360 nan 0.000 0.459 209 E N -0.550 119.617 120.200 -0.056 0.000 2.290 209 E HA -0.006 4.344 4.350 -0.000 0.000 0.197 209 E C 1.998 178.565 176.600 -0.055 0.000 0.948 209 E CA 0.388 56.759 56.400 -0.049 0.000 0.895 209 E CB 0.805 30.479 29.700 -0.043 0.000 0.865 209 E HN 0.156 nan 8.360 nan 0.000 0.486 210 V N 1.000 120.882 119.914 -0.054 0.000 2.690 210 V HA 0.025 4.145 4.120 -0.000 0.000 0.240 210 V C 2.237 178.306 176.094 -0.042 0.000 1.078 210 V CA 0.583 62.857 62.300 -0.044 0.000 1.102 210 V CB -0.014 31.794 31.823 -0.024 0.000 0.800 210 V HN 0.078 nan 8.190 nan 0.000 0.479 211 I N -0.132 120.395 120.570 -0.071 0.000 2.260 211 I HA -0.115 4.054 4.170 -0.000 0.000 0.237 211 I C 2.494 178.578 176.117 -0.055 0.000 1.075 211 I CA 1.346 62.605 61.300 -0.068 0.000 1.376 211 I CB -0.405 37.498 38.000 -0.161 0.000 1.107 211 I HN 0.170 nan 8.210 nan 0.000 0.420 212 K N 0.603 120.937 120.400 -0.111 0.000 2.097 212 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 212 K C -0.564 176.031 176.600 -0.008 0.000 1.049 212 K CA 1.504 57.761 56.287 -0.050 0.000 0.933 212 K CB -1.060 31.393 32.500 -0.078 0.000 0.717 212 K HN 0.293 nan 8.250 nan 0.000 0.442 213 P HA -0.028 nan 4.420 nan 0.000 0.225 213 P C 0.691 177.993 177.300 0.003 0.000 1.156 213 P CA 1.058 64.153 63.100 -0.009 0.000 0.787 213 P CB 0.169 31.856 31.700 -0.022 0.000 0.802 214 T N -0.743 113.815 114.554 0.006 0.000 3.023 214 T HA 0.046 4.396 4.350 -0.000 0.000 0.266 214 T C 0.583 175.312 174.700 0.048 0.000 1.093 214 T CA 0.463 62.575 62.100 0.021 0.000 1.129 214 T CB -0.332 68.544 68.868 0.014 0.000 0.899 214 T HN -0.084 nan 8.240 nan 0.000 0.491 215 L N 2.791 124.047 121.223 0.055 0.000 2.290 215 L HA 0.352 4.692 4.340 -0.000 0.000 0.284 215 L C -2.229 174.675 176.870 0.057 0.000 1.078 215 L CA -2.739 52.144 54.840 0.072 0.000 0.815 215 L CB 0.192 42.310 42.059 0.099 0.000 1.162 215 L HN -0.096 nan 8.230 nan 0.000 0.435 216 P HA 0.045 nan 4.420 nan 0.000 0.262 216 P C 0.397 177.710 177.300 0.022 0.000 1.199 216 P CA 0.018 63.140 63.100 0.037 0.000 0.763 216 P CB 0.741 32.461 31.700 0.033 0.000 0.790 217 A N 4.138 126.969 122.820 0.018 0.000 1.927 217 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 217 A C 1.569 179.149 177.584 -0.006 0.000 1.185 217 A CA 2.383 54.427 52.037 0.011 0.000 0.639 217 A CB -1.347 17.659 19.000 0.009 0.000 0.820 217 A HN 0.560 nan 8.150 nan 0.000 0.451 218 D N -0.061 120.329 120.400 -0.016 0.000 2.178 218 D HA -0.099 4.541 4.640 -0.000 0.000 0.201 218 D C 1.419 177.674 176.300 -0.074 0.000 0.980 218 D CA 1.105 55.081 54.000 -0.039 0.000 0.842 218 D CB -0.234 40.545 40.800 -0.035 0.000 0.948 218 D HN 0.500 nan 8.370 nan 0.000 0.472 219 L N 0.354 121.538 121.223 -0.065 0.000 2.592 219 L HA 0.212 4.552 4.340 -0.000 0.000 0.227 219 L C 0.361 177.181 176.870 -0.084 0.000 1.127 219 L CA -0.149 54.631 54.840 -0.101 0.000 0.884 219 L CB 0.065 42.078 42.059 -0.076 0.000 1.065 219 L HN 0.010 nan 8.230 nan 0.000 0.457 220 I N 1.651 122.194 120.570 -0.046 0.000 2.308 220 I HA 0.164 4.334 4.170 -0.000 0.000 0.293 220 I C 0.658 176.744 176.117 -0.051 0.000 1.078 220 I CA 0.171 61.456 61.300 -0.024 0.000 1.292 220 I CB 0.374 38.393 38.000 0.031 0.000 1.423 220 I HN 0.069 nan 8.210 nan 0.000 0.493 221 K N 3.648 124.002 120.400 -0.076 0.000 2.313 221 K HA 0.650 4.970 4.320 -0.000 0.000 0.235 221 K C 1.169 177.735 176.600 -0.057 0.000 1.035 221 K CA -0.105 56.140 56.287 -0.071 0.000 0.868 221 K CB 0.430 32.872 32.500 -0.097 0.000 1.232 221 K HN 0.603 nan 8.250 nan 0.000 0.459 222 G N 0.585 109.361 108.800 -0.039 0.000 2.475 222 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 222 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 222 G C 0.884 175.754 174.900 -0.051 0.000 1.125 222 G CA 1.572 46.653 45.100 -0.032 0.000 0.755 222 G HN 0.894 nan 8.290 nan 0.000 0.565 223 D N -0.361 120.006 120.400 -0.055 0.000 2.323 223 D HA 0.067 4.707 4.640 -0.000 0.000 0.239 223 D C 0.755 176.984 176.300 -0.118 0.000 1.129 223 D CA -0.712 53.249 54.000 -0.065 0.000 0.865 223 D CB -0.466 40.314 40.800 -0.033 0.000 0.913 223 D HN 0.324 nan 8.370 nan 0.000 0.517 224 I N 0.678 121.139 120.570 -0.182 0.000 2.452 224 I HA 0.093 4.263 4.170 -0.000 0.000 0.287 224 I C -0.458 175.372 176.117 -0.479 0.000 1.079 224 I CA -0.447 60.655 61.300 -0.330 0.000 1.387 224 I CB 0.283 38.041 38.000 -0.403 0.000 1.404 224 I HN -0.252 nan 8.210 nan 0.000 0.522 225 K N 7.529 127.683 120.400 -0.409 0.000 2.185 225 K HA 0.460 4.780 4.320 -0.000 0.000 0.269 225 K C -1.347 175.018 176.600 -0.391 0.000 0.987 225 K CA -0.090 56.001 56.287 -0.326 0.000 0.865 225 K CB 0.984 33.404 32.500 -0.132 0.000 1.090 225 K HN 0.263 nan 8.250 nan 0.000 0.450 226 F N 2.869 122.830 119.950 0.018 0.000 2.427 226 F HA 0.412 4.939 4.527 -0.000 0.000 0.346 226 F C -0.198 175.617 175.800 0.024 0.000 1.120 226 F CA -0.944 57.070 58.000 0.023 0.000 1.033 226 F CB 0.788 39.802 39.000 0.024 0.000 1.126 226 F HN 0.156 nan 8.300 nan 0.000 0.462 227 L N 4.891 126.241 121.223 0.211 0.000 2.366 227 L HA 0.518 4.858 4.340 -0.000 0.000 0.266 227 L C -0.961 175.985 176.870 0.127 0.000 1.010 227 L CA -0.611 54.308 54.840 0.132 0.000 0.879 227 L CB 1.234 43.344 42.059 0.086 0.000 1.228 227 L HN 0.292 nan 8.230 nan 0.000 0.439 228 V N 2.516 122.498 119.914 0.114 0.000 2.394 228 V HA 0.260 4.380 4.120 -0.000 0.000 0.282 228 V C 0.136 176.286 176.094 0.092 0.000 1.031 228 V CA -0.769 61.592 62.300 0.101 0.000 0.881 228 V CB 1.294 33.165 31.823 0.079 0.000 0.982 228 V HN 0.838 nan 8.190 nan 0.000 0.451 229 N N 4.702 123.475 118.700 0.122 0.000 2.686 229 N HA -0.153 4.587 4.740 -0.000 0.000 0.261 229 N C -1.665 173.892 175.510 0.080 0.000 1.001 229 N CA 0.820 53.949 53.050 0.132 0.000 0.764 229 N CB -0.565 38.016 38.487 0.156 0.000 0.898 229 N HN 0.553 nan 8.380 nan 0.000 0.544 230 P HA -0.144 nan 4.420 nan 0.000 0.220 230 P C 0.784 178.100 177.300 0.026 0.000 1.148 230 P CA 1.436 64.560 63.100 0.041 0.000 0.803 230 P CB 0.013 31.735 31.700 0.036 0.000 0.782 231 T N -4.028 110.537 114.554 0.018 0.000 3.244 231 T HA 0.510 4.860 4.350 -0.000 0.000 0.254 231 T C 1.043 175.758 174.700 0.026 0.000 1.024 231 T CA 0.029 62.133 62.100 0.007 0.000 0.920 231 T CB -0.492 68.362 68.868 -0.023 0.000 1.042 231 T HN 0.331 nan 8.240 nan 0.000 0.572 232 G N 1.573 110.404 108.800 0.051 0.000 2.509 232 G HA2 0.060 4.020 3.960 -0.000 0.000 0.259 232 G HA3 0.060 4.020 3.960 -0.000 0.000 0.259 232 G C 0.211 175.202 174.900 0.152 0.000 1.169 232 G CA -0.025 45.119 45.100 0.073 0.000 0.953 232 G HN 1.054 nan 8.290 nan 0.000 0.563 233 R N -0.774 119.828 120.500 0.169 0.000 2.538 233 R HA 0.466 4.806 4.340 -0.000 0.000 0.282 233 R C 0.034 176.527 176.300 0.321 0.000 1.009 233 R CA 1.020 57.296 56.100 0.292 0.000 1.063 233 R CB -0.231 30.178 30.300 0.182 0.000 0.945 233 R HN 1.853 nan 8.270 nan 0.000 0.414 234 F N 4.175 124.229 119.950 0.173 0.000 2.710 234 F HA 0.349 4.876 4.527 -0.000 0.000 0.345 234 F C 0.326 175.960 175.800 -0.276 0.000 1.362 234 F CA -1.441 56.571 58.000 0.018 0.000 1.175 234 F CB 0.757 39.844 39.000 0.146 0.000 1.561 234 F HN 0.208 nan 8.300 nan 0.000 0.593 235 V N 2.727 122.588 119.914 -0.088 0.000 2.500 235 V HA 0.121 4.241 4.120 -0.000 0.000 0.243 235 V C 0.933 176.971 176.094 -0.095 0.000 1.039 235 V CA 1.071 63.218 62.300 -0.255 0.000 1.053 235 V CB 0.156 31.898 31.823 -0.136 0.000 0.695 235 V HN 0.420 nan 8.190 nan 0.000 0.463 236 I N 0.153 120.753 120.570 0.049 0.000 2.354 236 I HA 0.661 4.831 4.170 -0.000 0.000 0.292 236 I C 0.306 176.528 176.117 0.175 0.000 0.989 236 I CA 0.097 61.439 61.300 0.070 0.000 1.188 236 I CB 1.190 39.221 38.000 0.051 0.000 1.342 236 I HN 0.215 nan 8.210 nan 0.000 0.457 237 G N 3.473 112.346 108.800 0.122 0.000 2.827 237 G HA2 0.683 4.643 3.960 -0.000 0.000 0.296 237 G HA3 0.683 4.643 3.960 -0.000 0.000 0.296 237 G C -0.372 174.561 174.900 0.055 0.000 1.362 237 G CA -0.289 44.927 45.100 0.194 0.000 0.809 237 G HN 1.076 nan 8.290 nan 0.000 0.522 238 G N -0.510 108.315 108.800 0.043 0.000 2.698 238 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.233 238 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.233 238 G C -1.310 173.459 174.900 -0.218 0.000 1.352 238 G CA 0.288 45.293 45.100 -0.158 0.000 0.879 238 G HN 0.697 nan 8.290 nan 0.000 0.567 239 P HA -0.024 nan 4.420 nan 0.000 0.217 239 P C 2.314 179.518 177.300 -0.161 0.000 1.148 239 P CA 3.596 66.577 63.100 -0.199 0.000 0.828 239 P CB -0.344 31.233 31.700 -0.205 0.000 0.783 240 Q N -0.277 119.406 119.800 -0.196 0.000 2.234 240 Q HA -0.100 4.240 4.340 -0.000 0.000 0.206 240 Q C 2.281 178.243 176.000 -0.064 0.000 0.980 240 Q CA 2.054 57.785 55.803 -0.119 0.000 0.869 240 Q CB -1.979 26.690 28.738 -0.115 0.000 0.912 240 Q HN 0.418 nan 8.270 nan 0.000 0.436 241 G N -0.373 108.396 108.800 -0.052 0.000 2.615 241 G HA2 0.274 4.234 3.960 -0.000 0.000 0.213 241 G HA3 0.274 4.234 3.960 -0.000 0.000 0.213 241 G C -0.133 174.743 174.900 -0.041 0.000 1.215 241 G CA 0.605 45.693 45.100 -0.019 0.000 0.843 241 G HN 0.522 nan 8.290 nan 0.000 0.571 242 D N -1.530 118.833 120.400 -0.062 0.000 2.340 242 D HA 0.420 5.060 4.640 -0.000 0.000 0.240 242 D C -0.606 175.646 176.300 -0.079 0.000 1.001 242 D CA -0.536 53.423 54.000 -0.067 0.000 0.888 242 D CB 2.004 42.759 40.800 -0.074 0.000 1.310 242 D HN 0.211 nan 8.370 nan 0.000 0.474 243 C N 1.551 120.817 119.300 -0.057 0.000 2.637 243 C HA 0.666 5.126 4.460 -0.000 0.000 0.418 243 C C 0.787 175.752 174.990 -0.042 0.000 1.319 243 C CA -0.031 58.958 59.018 -0.049 0.000 1.949 243 C CB -1.210 26.510 27.740 -0.034 0.000 2.639 243 C HN 0.579 nan 8.230 nan 0.000 0.594 244 G N 5.838 114.616 108.800 -0.036 0.000 2.452 244 G HA2 0.701 4.661 3.960 -0.000 0.000 0.324 244 G HA3 0.701 4.661 3.960 -0.000 0.000 0.324 244 G C -1.545 173.358 174.900 0.005 0.000 1.214 244 G CA -0.419 44.680 45.100 -0.002 0.000 0.947 244 G HN 0.649 nan 8.290 nan 0.000 0.478 245 L N 0.312 121.546 121.223 0.019 0.000 2.354 245 L HA 0.505 4.845 4.340 -0.000 0.000 0.264 245 L C 0.761 177.643 176.870 0.020 0.000 1.008 245 L CA -0.637 54.209 54.840 0.011 0.000 0.819 245 L CB 2.014 44.073 42.059 -0.001 0.000 1.339 245 L HN 0.449 nan 8.230 nan 0.000 0.420 246 T N 1.187 115.750 114.554 0.016 0.000 2.928 246 T HA 0.367 4.716 4.350 -0.000 0.000 0.305 246 T C 0.982 175.680 174.700 -0.004 0.000 1.035 246 T CA 0.915 63.026 62.100 0.019 0.000 1.145 246 T CB 0.264 69.147 68.868 0.024 0.000 0.963 246 T HN 1.057 nan 8.240 nan 0.000 0.545 247 G N 2.686 111.478 108.800 -0.014 0.000 2.198 247 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.257 247 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.257 247 G C 0.747 175.601 174.900 -0.076 0.000 1.042 247 G CA -0.285 44.778 45.100 -0.062 0.000 0.791 247 G HN 0.631 nan 8.290 nan 0.000 0.502 248 R N -0.617 119.854 120.500 -0.049 0.000 2.509 248 R HA 0.160 4.500 4.340 -0.000 0.000 0.300 248 R C 0.618 176.880 176.300 -0.063 0.000 0.985 248 R CA -0.115 55.955 56.100 -0.050 0.000 1.092 248 R CB 0.428 30.720 30.300 -0.013 0.000 1.237 248 R HN 0.206 nan 8.270 nan 0.000 0.546 249 K N 1.498 121.851 120.400 -0.078 0.000 3.202 249 K HA 0.208 4.528 4.320 -0.000 0.000 0.206 249 K C 1.290 177.820 176.600 -0.116 0.000 1.142 249 K CA -0.050 56.185 56.287 -0.086 0.000 0.979 249 K CB 0.572 33.033 32.500 -0.064 0.000 0.863 249 K HN 0.184 nan 8.250 nan 0.000 0.479 250 I N -2.669 117.780 120.570 -0.201 0.000 2.546 250 I HA -0.120 4.050 4.170 -0.000 0.000 0.255 250 I C 1.125 177.098 176.117 -0.240 0.000 1.163 250 I CA 0.836 61.936 61.300 -0.333 0.000 1.457 250 I CB -0.048 37.637 38.000 -0.526 0.000 1.092 250 I HN -0.069 nan 8.210 nan 0.000 0.434 251 I N 1.072 121.553 120.570 -0.148 0.000 2.480 251 I HA -0.072 4.098 4.170 -0.000 0.000 0.251 251 I C 2.700 178.846 176.117 0.049 0.000 1.124 251 I CA 0.896 62.183 61.300 -0.021 0.000 1.444 251 I CB -0.871 37.115 38.000 -0.023 0.000 1.098 251 I HN 0.143 nan 8.210 nan 0.000 0.428 252 V N 1.214 121.139 119.914 0.018 0.000 2.343 252 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 252 V C 2.054 178.271 176.094 0.204 0.000 1.051 252 V CA 1.804 64.145 62.300 0.068 0.000 1.036 252 V CB -0.583 31.256 31.823 0.027 0.000 0.654 252 V HN 0.315 nan 8.190 nan 0.000 0.451 253 D N -0.311 120.163 120.400 0.123 0.000 2.310 253 D HA -0.075 4.565 4.640 -0.000 0.000 0.212 253 D C 1.808 178.162 176.300 0.090 0.000 0.965 253 D CA 1.683 55.788 54.000 0.174 0.000 0.879 253 D CB 0.138 40.951 40.800 0.021 0.000 0.921 253 D HN 0.711 nan 8.370 nan 0.000 0.510 254 T N -2.639 111.972 114.554 0.094 0.000 2.995 254 T HA 0.079 4.429 4.350 -0.000 0.000 0.170 254 T C 0.961 175.630 174.700 -0.052 0.000 0.844 254 T CA -0.309 61.788 62.100 -0.005 0.000 1.137 254 T CB -0.136 68.866 68.868 0.224 0.000 2.193 254 T HN -0.083 nan 8.240 nan 0.000 0.384 255 Y N 1.353 121.910 120.300 0.429 0.000 2.612 255 Y HA 0.583 5.133 4.550 -0.000 0.000 0.250 255 Y C 1.675 177.726 175.900 0.252 0.000 1.175 255 Y CA -0.796 57.510 58.100 0.344 0.000 1.205 255 Y CB 0.141 38.747 38.460 0.244 0.000 1.201 255 Y HN 0.810 nan 8.280 nan 0.000 0.532 256 G N 0.854 109.831 108.800 0.294 0.000 2.379 256 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.297 256 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.297 256 G C 1.282 176.337 174.900 0.258 0.000 1.004 256 G CA 0.723 45.947 45.100 0.207 0.000 0.921 256 G HN 1.218 nan 8.290 nan 0.000 0.511 257 G N -2.216 106.742 108.800 0.263 0.000 2.175 257 G HA2 0.097 4.057 3.960 -0.000 0.000 0.244 257 G HA3 0.097 4.057 3.960 -0.000 0.000 0.244 257 G C 1.347 176.432 174.900 0.308 0.000 0.982 257 G CA 1.181 46.445 45.100 0.274 0.000 0.641 257 G HN 2.027 nan 8.290 nan 0.000 0.527 258 A N -0.620 122.303 122.820 0.172 0.000 2.119 258 A HA 0.750 5.070 4.320 -0.000 0.000 0.216 258 A C 1.412 178.663 177.584 -0.555 0.000 1.152 258 A CA 1.986 53.857 52.037 -0.276 0.000 0.708 258 A CB -0.066 18.789 19.000 -0.242 0.000 0.805 258 A HN 2.168 nan 8.150 nan 0.000 0.460 259 A N -0.578 122.019 122.820 -0.371 0.000 2.515 259 A HA 0.686 5.006 4.320 -0.000 0.000 0.296 259 A C -2.986 174.428 177.584 -0.283 0.000 1.094 259 A CA -1.658 50.084 52.037 -0.491 0.000 0.718 259 A CB 0.375 18.965 19.000 -0.685 0.000 1.307 259 A HN 0.058 nan 8.150 nan 0.000 0.408 260 P HA 0.203 nan 4.420 nan 0.000 0.268 260 P C -0.835 176.264 177.300 -0.335 0.000 1.208 260 P CA 0.357 63.109 63.100 -0.580 0.000 0.777 260 P CB 0.232 31.143 31.700 -1.314 0.000 0.875 261 H N 0.276 119.293 119.070 -0.089 0.000 2.538 261 H HA 0.348 4.904 4.556 -0.000 0.000 0.353 261 H C 1.128 176.651 175.328 0.325 0.000 1.109 261 H CA -0.292 55.876 56.048 0.199 0.000 1.192 261 H CB 1.983 31.821 29.762 0.126 0.000 1.555 261 H HN 0.515 nan 8.280 nan 0.000 0.518 262 G N 1.439 110.513 108.800 0.457 0.000 2.426 262 G HA2 0.141 4.101 3.960 -0.000 0.000 0.214 262 G HA3 0.141 4.101 3.960 -0.000 0.000 0.214 262 G C 0.948 176.041 174.900 0.321 0.000 1.156 262 G CA 0.712 46.022 45.100 0.350 0.000 0.802 262 G HN 0.876 nan 8.290 nan 0.000 0.534 263 G N -1.620 107.478 108.800 0.497 0.000 2.485 263 G HA2 0.116 4.076 3.960 -0.000 0.000 0.181 263 G HA3 0.116 4.076 3.960 -0.000 0.000 0.181 263 G C 0.664 175.644 174.900 0.133 0.000 0.999 263 G CA 0.216 45.498 45.100 0.303 0.000 0.721 263 G HN 0.913 nan 8.290 nan 0.000 0.486 264 G N 0.592 109.491 108.800 0.164 0.000 2.527 264 G HA2 0.693 4.653 3.960 -0.000 0.000 0.248 264 G HA3 0.693 4.653 3.960 -0.000 0.000 0.248 264 G C 0.501 175.357 174.900 -0.074 0.000 1.231 264 G CA 0.839 45.968 45.100 0.047 0.000 0.838 264 G HN 1.341 nan 8.290 nan 0.000 0.570 265 A N 0.524 123.264 122.820 -0.135 0.000 2.287 265 A HA 0.699 5.019 4.320 -0.000 0.000 0.273 265 A C 0.393 177.889 177.584 -0.146 0.000 1.091 265 A CA -0.435 51.448 52.037 -0.257 0.000 0.817 265 A CB 0.558 19.468 19.000 -0.150 0.000 1.069 265 A HN 0.525 nan 8.150 nan 0.000 0.492 266 F N 0.358 120.229 119.950 -0.130 0.000 2.343 266 F HA 0.125 4.652 4.527 -0.000 0.000 0.286 266 F C 1.593 177.329 175.800 -0.108 0.000 1.057 266 F CA 0.088 57.975 58.000 -0.189 0.000 1.365 266 F CB -1.045 37.740 39.000 -0.358 0.000 1.114 266 F HN 0.334 nan 8.300 nan 0.000 0.545 267 S N -0.072 115.727 115.700 0.165 0.000 2.562 267 S HA 0.396 4.866 4.470 -0.000 0.000 0.281 267 S C 1.268 175.900 174.600 0.053 0.000 1.333 267 S CA 0.473 58.755 58.200 0.136 0.000 1.052 267 S CB 0.422 63.716 63.200 0.156 0.000 0.884 267 S HN 0.727 nan 8.310 nan 0.000 0.506 268 G N 2.279 111.096 108.800 0.029 0.000 2.195 268 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.246 268 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.246 268 G C -0.195 174.673 174.900 -0.054 0.000 0.984 268 G CA -0.095 45.007 45.100 0.003 0.000 0.633 268 G HN 0.587 nan 8.290 nan 0.000 0.525 269 K N 1.845 122.185 120.400 -0.100 0.000 2.206 269 K HA 0.417 4.737 4.320 -0.000 0.000 0.264 269 K C 0.066 176.513 176.600 -0.255 0.000 0.967 269 K CA -0.421 55.779 56.287 -0.145 0.000 0.844 269 K CB 1.395 33.821 32.500 -0.124 0.000 1.099 269 K HN 0.485 nan 8.250 nan 0.000 0.441 270 D N 2.976 123.248 120.400 -0.213 0.000 2.358 270 D HA 0.050 4.690 4.640 -0.000 0.000 0.244 270 D C -1.866 174.267 176.300 -0.278 0.000 1.163 270 D CA -1.520 52.333 54.000 -0.246 0.000 0.945 270 D CB 1.050 41.769 40.800 -0.136 0.000 1.152 270 D HN 0.103 nan 8.370 nan 0.000 0.451 271 P HA -0.169 nan 4.420 nan 0.000 0.218 271 P C 1.588 178.788 177.300 -0.168 0.000 1.146 271 P CA 1.632 64.600 63.100 -0.219 0.000 0.813 271 P CB -0.093 31.559 31.700 -0.081 0.000 0.778 272 S N -1.648 113.978 115.700 -0.123 0.000 2.507 272 S HA -0.070 4.400 4.470 -0.000 0.000 0.235 272 S C 0.908 175.421 174.600 -0.144 0.000 0.988 272 S CA 0.589 58.725 58.200 -0.106 0.000 0.944 272 S CB -0.803 62.360 63.200 -0.062 0.000 0.762 272 S HN 0.050 nan 8.310 nan 0.000 0.526 273 K N 1.763 122.064 120.400 -0.165 0.000 2.310 273 K HA 0.287 4.607 4.320 -0.000 0.000 0.290 273 K C 0.825 177.303 176.600 -0.204 0.000 1.077 273 K CA -0.167 56.021 56.287 -0.165 0.000 0.922 273 K CB 1.466 33.881 32.500 -0.142 0.000 1.057 273 K HN 0.019 nan 8.250 nan 0.000 0.479 274 V N 2.644 122.416 119.914 -0.236 0.000 2.490 274 V HA -0.248 3.872 4.120 -0.000 0.000 0.250 274 V C 1.355 177.348 176.094 -0.168 0.000 1.061 274 V CA 1.790 63.903 62.300 -0.311 0.000 1.064 274 V CB -0.265 31.199 31.823 -0.599 0.000 0.670 274 V HN 0.679 nan 8.190 nan 0.000 0.461 275 D N -0.613 119.735 120.400 -0.086 0.000 2.203 275 D HA -0.220 4.420 4.640 -0.000 0.000 0.199 275 D C 2.251 178.592 176.300 0.069 0.000 0.997 275 D CA 1.547 55.565 54.000 0.031 0.000 0.863 275 D CB -0.079 40.750 40.800 0.048 0.000 0.928 275 D HN 0.437 nan 8.370 nan 0.000 0.458 276 R N 0.021 120.437 120.500 -0.141 0.000 2.072 276 R HA -0.030 4.310 4.340 -0.000 0.000 0.214 276 R C 2.418 178.272 176.300 -0.743 0.000 1.168 276 R CA 1.098 56.900 56.100 -0.496 0.000 1.020 276 R CB 0.010 29.959 30.300 -0.585 0.000 0.914 276 R HN 0.135 nan 8.270 nan 0.000 0.449 277 S N 0.576 115.973 115.700 -0.505 0.000 2.368 277 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 277 S C 2.122 176.611 174.600 -0.185 0.000 1.030 277 S CA 1.062 59.037 58.200 -0.376 0.000 0.999 277 S CB -0.319 62.748 63.200 -0.221 0.000 0.844 277 S HN 0.439 nan 8.310 nan 0.000 0.459 278 A N 1.857 124.613 122.820 -0.107 0.000 1.968 278 A HA 0.471 4.791 4.320 -0.000 0.000 0.217 278 A C 2.474 180.096 177.584 0.063 0.000 1.169 278 A CA 1.340 53.404 52.037 0.045 0.000 0.638 278 A CB -1.267 17.840 19.000 0.179 0.000 0.812 278 A HN 0.777 nan 8.150 nan 0.000 0.446 279 A N -1.066 121.781 122.820 0.045 0.000 1.898 279 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 279 A C 2.065 179.764 177.584 0.192 0.000 1.181 279 A CA 1.469 53.606 52.037 0.165 0.000 0.620 279 A CB -0.750 18.433 19.000 0.305 0.000 0.819 279 A HN 0.510 nan 8.150 nan 0.000 0.442 280 Y N -0.028 120.147 120.300 -0.208 0.000 2.181 280 Y HA -0.119 4.431 4.550 -0.000 0.000 0.288 280 Y C 2.996 178.867 175.900 -0.049 0.000 1.146 280 Y CA 0.283 58.199 58.100 -0.308 0.000 1.164 280 Y CB -1.292 36.786 38.460 -0.637 0.000 0.982 280 Y HN 0.343 nan 8.280 nan 0.000 0.515 281 A N 0.182 123.103 122.820 0.169 0.000 1.883 281 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 281 A C 2.712 180.372 177.584 0.127 0.000 1.186 281 A CA 2.045 54.195 52.037 0.189 0.000 0.624 281 A CB -1.495 17.592 19.000 0.144 0.000 0.822 281 A HN 0.458 nan 8.150 nan 0.000 0.444 282 G N -0.541 108.299 108.800 0.067 0.000 2.469 282 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.220 282 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.220 282 G C 1.703 176.593 174.900 -0.017 0.000 1.136 282 G CA 1.501 46.609 45.100 0.014 0.000 0.759 282 G HN 0.559 nan 8.290 nan 0.000 0.562 283 R N -0.421 120.054 120.500 -0.042 0.000 2.062 283 R HA -0.068 4.272 4.340 -0.000 0.000 0.229 283 R C 2.184 178.537 176.300 0.089 0.000 1.128 283 R CA 1.220 57.258 56.100 -0.103 0.000 0.960 283 R CB -1.286 28.719 30.300 -0.491 0.000 0.855 283 R HN 0.346 nan 8.270 nan 0.000 0.432 284 Y N 0.422 120.764 120.300 0.071 0.000 2.081 284 Y HA -0.229 4.321 4.550 -0.000 0.000 0.280 284 Y C 2.026 177.914 175.900 -0.020 0.000 1.163 284 Y CA 2.038 60.217 58.100 0.133 0.000 1.135 284 Y CB -0.635 37.969 38.460 0.240 0.000 0.970 284 Y HN -0.056 nan 8.280 nan 0.000 0.498 285 V N 0.226 119.966 119.914 -0.290 0.000 2.261 285 V HA -0.339 3.781 4.120 -0.000 0.000 0.246 285 V C 2.699 178.568 176.094 -0.376 0.000 1.047 285 V CA 1.988 63.838 62.300 -0.749 0.000 1.015 285 V CB -1.716 29.674 31.823 -0.721 0.000 0.642 285 V HN 0.540 nan 8.190 nan 0.000 0.446 286 A N -0.227 122.464 122.820 -0.215 0.000 1.877 286 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 286 A C 2.355 179.860 177.584 -0.131 0.000 1.186 286 A CA 2.308 54.244 52.037 -0.168 0.000 0.620 286 A CB -0.549 18.359 19.000 -0.154 0.000 0.822 286 A HN 0.523 nan 8.150 nan 0.000 0.443 287 K N -0.535 119.822 120.400 -0.072 0.000 2.147 287 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 287 K C 1.770 178.353 176.600 -0.029 0.000 1.049 287 K CA 1.382 57.655 56.287 -0.023 0.000 0.936 287 K CB -0.183 32.353 32.500 0.060 0.000 0.722 287 K HN 0.497 nan 8.250 nan 0.000 0.446 288 N N 0.655 119.322 118.700 -0.055 0.000 2.300 288 N HA -0.063 4.677 4.740 -0.000 0.000 0.179 288 N C 1.868 177.381 175.510 0.004 0.000 1.016 288 N CA 0.841 53.882 53.050 -0.014 0.000 0.876 288 N CB 0.040 38.546 38.487 0.031 0.000 0.979 288 N HN 0.199 nan 8.380 nan 0.000 0.432 289 I N 0.873 121.427 120.570 -0.027 0.000 2.069 289 I HA -0.278 3.892 4.170 -0.000 0.000 0.237 289 I C 2.183 178.278 176.117 -0.036 0.000 1.053 289 I CA 1.165 62.447 61.300 -0.029 0.000 1.311 289 I CB -0.411 37.547 38.000 -0.070 0.000 1.030 289 I HN -0.099 nan 8.210 nan 0.000 0.398 290 V N 0.983 120.861 119.914 -0.060 0.000 2.490 290 V HA -0.274 3.846 4.120 -0.000 0.000 0.250 290 V C 2.581 178.655 176.094 -0.033 0.000 1.061 290 V CA 1.868 64.133 62.300 -0.058 0.000 1.064 290 V CB -1.051 30.720 31.823 -0.087 0.000 0.670 290 V HN 0.524 nan 8.190 nan 0.000 0.461 291 A N -0.100 122.707 122.820 -0.022 0.000 1.968 291 A HA 0.092 4.412 4.320 -0.000 0.000 0.217 291 A C 2.200 179.780 177.584 -0.007 0.000 1.169 291 A CA 1.500 53.532 52.037 -0.009 0.000 0.638 291 A CB -0.437 18.564 19.000 0.001 0.000 0.812 291 A HN 0.573 nan 8.150 nan 0.000 0.446 292 A N -1.699 121.117 122.820 -0.007 0.000 2.251 292 A HA 0.425 4.745 4.320 -0.000 0.000 0.209 292 A C 1.701 179.280 177.584 -0.007 0.000 1.187 292 A CA 1.089 53.123 52.037 -0.005 0.000 0.823 292 A CB -0.928 18.072 19.000 -0.001 0.000 0.846 292 A HN 1.804 nan 8.150 nan 0.000 0.486 293 G N -1.456 107.337 108.800 -0.011 0.000 2.143 293 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.249 293 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.249 293 G C 0.696 175.588 174.900 -0.013 0.000 0.981 293 G CA 0.566 45.659 45.100 -0.012 0.000 0.665 293 G HN 0.378 nan 8.290 nan 0.000 0.528 294 L N 0.087 121.302 121.223 -0.015 0.000 2.046 294 L HA 0.477 4.817 4.340 -0.000 0.000 0.208 294 L C 1.847 178.704 176.870 -0.022 0.000 1.077 294 L CA 2.608 57.439 54.840 -0.015 0.000 0.747 294 L CB -0.266 41.785 42.059 -0.013 0.000 0.896 294 L HN 0.865 nan 8.230 nan 0.000 0.432 295 A N -2.902 119.898 122.820 -0.032 0.000 2.569 295 A HA 0.532 4.852 4.320 -0.000 0.000 0.290 295 A C 0.592 178.150 177.584 -0.044 0.000 1.136 295 A CA 0.089 52.102 52.037 -0.039 0.000 0.710 295 A CB 1.081 20.049 19.000 -0.054 0.000 1.303 295 A HN -0.187 nan 8.150 nan 0.000 0.413 296 S N -0.874 114.802 115.700 -0.039 0.000 2.439 296 S HA 0.127 4.597 4.470 -0.000 0.000 0.224 296 S C 0.704 175.265 174.600 -0.065 0.000 1.029 296 S CA 1.248 59.427 58.200 -0.035 0.000 0.946 296 S CB -0.219 62.973 63.200 -0.013 0.000 0.797 296 S HN 0.853 nan 8.310 nan 0.000 0.504 297 R N -0.515 119.930 120.500 -0.092 0.000 2.604 297 R HA 0.774 5.113 4.340 -0.000 0.000 0.270 297 R C -1.549 174.629 176.300 -0.203 0.000 1.052 297 R CA -0.751 55.237 56.100 -0.186 0.000 0.902 297 R CB 1.264 31.486 30.300 -0.131 0.000 1.233 297 R HN 0.078 nan 8.270 nan 0.000 0.455 298 A N 2.519 125.130 122.820 -0.349 0.000 2.488 298 A HA 0.643 4.963 4.320 -0.000 0.000 0.295 298 A C -1.910 175.519 177.584 -0.259 0.000 1.045 298 A CA -0.755 51.144 52.037 -0.230 0.000 0.703 298 A CB 1.833 20.734 19.000 -0.165 0.000 1.271 298 A HN 0.650 nan 8.150 nan 0.000 0.400 299 L N 3.317 124.509 121.223 -0.051 0.000 2.334 299 L HA 0.960 5.300 4.340 -0.000 0.000 0.273 299 L C -0.485 176.406 176.870 0.035 0.000 1.013 299 L CA -0.502 54.380 54.840 0.070 0.000 0.816 299 L CB 1.495 43.655 42.059 0.168 0.000 1.278 299 L HN 0.838 nan 8.230 nan 0.000 0.431 300 I N 0.798 121.407 120.570 0.064 0.000 3.191 300 I HA 0.734 4.904 4.170 -0.000 0.000 0.313 300 I C -1.772 174.401 176.117 0.093 0.000 1.193 300 I CA -0.697 60.628 61.300 0.043 0.000 0.968 300 I CB 2.373 40.349 38.000 -0.040 0.000 1.262 300 I HN 0.800 nan 8.210 nan 0.000 0.456 301 Q N 2.025 121.814 119.800 -0.019 0.000 2.435 301 Q HA 0.861 5.201 4.340 -0.000 0.000 0.282 301 Q C -1.921 173.934 176.000 -0.242 0.000 1.020 301 Q CA -0.944 54.740 55.803 -0.197 0.000 0.820 301 Q CB 3.024 31.626 28.738 -0.227 0.000 1.436 301 Q HN 0.619 nan 8.270 nan 0.000 0.395 302 V N 0.292 120.000 119.914 -0.342 0.000 3.147 302 V HA 0.777 4.897 4.120 -0.000 0.000 0.299 302 V C -1.088 174.795 176.094 -0.352 0.000 1.302 302 V CA -0.510 61.602 62.300 -0.314 0.000 1.015 302 V CB 2.011 33.681 31.823 -0.254 0.000 1.086 302 V HN 0.946 nan 8.190 nan 0.000 0.437 303 S N 0.946 116.386 115.700 -0.433 0.000 2.732 303 S HA 0.944 5.414 4.470 -0.000 0.000 0.293 303 S C -1.903 172.320 174.600 -0.628 0.000 1.159 303 S CA -0.277 57.718 58.200 -0.340 0.000 0.847 303 S CB 1.989 65.070 63.200 -0.198 0.000 1.169 303 S HN 0.595 nan 8.310 nan 0.000 0.501 304 Y N -0.904 119.368 120.300 -0.047 0.000 2.896 304 Y HA 0.808 5.358 4.550 -0.000 0.000 0.317 304 Y C 0.239 176.124 175.900 -0.024 0.000 1.444 304 Y CA -0.310 57.770 58.100 -0.032 0.000 1.084 304 Y CB 1.238 39.680 38.460 -0.030 0.000 1.382 304 Y HN 1.000 nan 8.280 nan 0.000 0.471 338 D N 2.805 123.373 120.400 0.279 0.000 2.456 338 D HA 0.388 5.028 4.640 -0.000 0.000 0.219 338 D C -0.018 176.403 176.300 0.202 0.000 1.126 338 D CA -0.041 54.073 54.000 0.191 0.000 0.890 338 D CB 0.985 41.871 40.800 0.142 0.000 1.025 338 D HN 0.409 nan 8.370 nan 0.000 0.511 339 L N 2.523 123.848 121.223 0.170 0.000 2.653 339 L HA 0.206 4.545 4.340 -0.000 0.000 0.231 339 L C 1.678 178.626 176.870 0.129 0.000 1.153 339 L CA 0.013 54.939 54.840 0.143 0.000 0.933 339 L CB -0.964 41.153 42.059 0.097 0.000 1.175 339 L HN 0.317 nan 8.230 nan 0.000 0.473 340 R N 0.645 121.216 120.500 0.119 0.000 2.679 340 R HA 0.207 4.547 4.340 -0.000 0.000 0.268 340 R C -1.566 174.808 176.300 0.124 0.000 1.044 340 R CA -0.725 55.443 56.100 0.114 0.000 1.105 340 R CB -1.406 28.947 30.300 0.088 0.000 0.989 340 R HN 0.059 nan 8.270 nan 0.000 0.447 341 P HA -0.173 nan 4.420 nan 0.000 0.216 341 P C 0.382 177.698 177.300 0.027 0.000 1.150 341 P CA 1.499 64.646 63.100 0.078 0.000 0.843 341 P CB 0.262 31.986 31.700 0.041 0.000 0.787 342 K N -1.558 118.866 120.400 0.040 0.000 2.352 342 K HA 0.161 4.480 4.320 -0.000 0.000 0.194 342 K C 2.143 178.777 176.600 0.058 0.000 1.038 342 K CA 0.559 56.869 56.287 0.038 0.000 1.023 342 K CB -0.336 32.185 32.500 0.036 0.000 0.840 342 K HN 0.091 nan 8.250 nan 0.000 0.519 343 G N 1.345 110.188 108.800 0.071 0.000 2.471 343 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 343 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 343 G C 1.403 176.363 174.900 0.101 0.000 1.125 343 G CA 0.326 45.477 45.100 0.085 0.000 0.775 343 G HN 0.105 nan 8.290 nan 0.000 0.548 344 I N 0.411 121.040 120.570 0.099 0.000 2.252 344 I HA -0.120 4.049 4.170 -0.000 0.000 0.245 344 I C 2.608 178.776 176.117 0.085 0.000 1.102 344 I CA 0.784 62.147 61.300 0.105 0.000 1.385 344 I CB -0.134 37.919 38.000 0.088 0.000 1.064 344 I HN 0.142 nan 8.210 nan 0.000 0.414 345 I N 0.714 121.322 120.570 0.063 0.000 2.208 345 I HA -0.361 3.809 4.170 -0.000 0.000 0.245 345 I C 3.211 179.373 176.117 0.075 0.000 1.097 345 I CA 1.885 63.224 61.300 0.064 0.000 1.363 345 I CB -0.867 37.161 38.000 0.048 0.000 1.051 345 I HN 0.355 nan 8.210 nan 0.000 0.413 346 Q N 0.632 120.476 119.800 0.074 0.000 2.050 346 Q HA -0.261 4.079 4.340 -0.000 0.000 0.202 346 Q C 2.175 178.217 176.000 0.069 0.000 0.980 346 Q CA 2.054 57.900 55.803 0.071 0.000 0.840 346 Q CB -0.929 27.851 28.738 0.069 0.000 0.898 346 Q HN 0.629 nan 8.270 nan 0.000 0.424 347 M N -0.631 119.019 119.600 0.083 0.000 2.117 347 M HA -0.010 4.470 4.480 -0.000 0.000 0.262 347 M C 1.725 178.039 176.300 0.023 0.000 1.065 347 M CA 1.639 56.991 55.300 0.085 0.000 1.114 347 M CB 0.068 32.761 32.600 0.155 0.000 1.361 347 M HN 0.435 nan 8.290 nan 0.000 0.408 348 L N -0.607 120.633 121.223 0.028 0.000 2.607 348 L HA 0.093 4.433 4.340 -0.000 0.000 0.228 348 L C 0.156 177.081 176.870 0.092 0.000 1.123 348 L CA -0.238 54.615 54.840 0.022 0.000 0.890 348 L CB -0.134 41.996 42.059 0.118 0.000 1.103 348 L HN 0.318 nan 8.230 nan 0.000 0.468 349 D N 0.873 121.322 120.400 0.081 0.000 2.737 349 D HA -0.213 4.427 4.640 -0.000 0.000 0.238 349 D C 0.642 177.013 176.300 0.118 0.000 1.157 349 D CA 0.484 54.530 54.000 0.078 0.000 0.694 349 D CB -0.911 39.918 40.800 0.047 0.000 1.021 349 D HN 0.244 nan 8.370 nan 0.000 0.420 350 L N -0.069 121.247 121.223 0.154 0.000 2.558 350 L HA 0.091 4.431 4.340 -0.000 0.000 0.225 350 L C 1.399 178.412 176.870 0.239 0.000 1.128 350 L CA 0.068 55.059 54.840 0.252 0.000 0.868 350 L CB -0.011 42.194 42.059 0.244 0.000 1.006 350 L HN 0.248 nan 8.230 nan 0.000 0.454 351 L N 1.438 122.727 121.223 0.109 0.000 2.391 351 L HA 0.207 4.547 4.340 -0.000 0.000 0.249 351 L C 0.062 176.951 176.870 0.033 0.000 1.308 351 L CA 0.225 55.089 54.840 0.039 0.000 1.209 351 L CB -0.329 41.668 42.059 -0.103 0.000 1.401 351 L HN 0.167 nan 8.230 nan 0.000 0.416 352 R N 2.047 122.616 120.500 0.115 0.000 2.594 352 R HA 0.332 4.672 4.340 -0.000 0.000 0.265 352 R C -2.676 173.671 176.300 0.079 0.000 1.070 352 R CA -1.253 54.879 56.100 0.054 0.000 0.909 352 R CB 2.365 32.673 30.300 0.015 0.000 1.243 352 R HN -0.134 nan 8.270 nan 0.000 0.455 353 P HA 0.112 nan 4.420 nan 0.000 0.230 353 P C 0.041 177.351 177.300 0.016 0.000 1.791 353 P CA 0.317 63.465 63.100 0.081 0.000 1.020 353 P CB -0.457 31.278 31.700 0.058 0.000 1.977 354 I N -4.585 115.904 120.570 -0.134 0.000 3.936 354 I HA 0.262 4.432 4.170 -0.000 0.000 0.330 354 I C 0.425 176.445 176.117 -0.161 0.000 1.509 354 I CA -0.504 60.699 61.300 -0.161 0.000 1.126 354 I CB -0.150 37.742 38.000 -0.180 0.000 1.115 354 I HN -0.171 nan 8.210 nan 0.000 0.424 355 Y N 1.262 121.675 120.300 0.188 0.000 2.479 355 Y HA 0.143 4.693 4.550 -0.000 0.000 0.283 355 Y C 2.517 178.493 175.900 0.128 0.000 1.109 355 Y CA 0.652 58.855 58.100 0.171 0.000 1.239 355 Y CB -0.007 38.534 38.460 0.136 0.000 1.108 355 Y HN 0.236 nan 8.280 nan 0.000 0.548 356 E N 1.044 121.382 120.200 0.230 0.000 2.097 356 E HA -0.320 4.030 4.350 -0.000 0.000 0.196 356 E C 1.919 178.595 176.600 0.127 0.000 1.000 356 E CA 1.697 58.191 56.400 0.156 0.000 0.804 356 E CB 0.030 29.804 29.700 0.124 0.000 0.740 356 E HN 0.197 nan 8.360 nan 0.000 0.454 357 K N -0.284 120.210 120.400 0.158 0.000 2.113 357 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 357 K C 2.177 178.886 176.600 0.183 0.000 1.047 357 K CA 2.013 58.426 56.287 0.210 0.000 0.928 357 K CB -0.398 32.296 32.500 0.322 0.000 0.716 357 K HN 0.359 nan 8.250 nan 0.000 0.446 358 T N -2.520 112.054 114.554 0.034 0.000 3.035 358 T HA 0.040 4.390 4.350 -0.000 0.000 0.268 358 T C 1.746 176.111 174.700 -0.558 0.000 1.109 358 T CA 0.805 62.677 62.100 -0.379 0.000 1.119 358 T CB -0.144 68.471 68.868 -0.421 0.000 0.900 358 T HN 0.137 nan 8.240 nan 0.000 0.503 359 A N 0.871 123.576 122.820 -0.192 0.000 2.239 359 A HA 0.689 5.009 4.320 -0.000 0.000 0.209 359 A C 1.194 178.705 177.584 -0.121 0.000 1.171 359 A CA 0.416 52.399 52.037 -0.089 0.000 0.768 359 A CB -0.556 18.470 19.000 0.043 0.000 0.790 359 A HN 0.954 nan 8.150 nan 0.000 0.478 360 A N -2.924 119.772 122.820 -0.207 0.000 2.549 360 A HA 0.580 4.900 4.320 -0.000 0.000 0.297 360 A C -0.093 177.249 177.584 -0.402 0.000 1.061 360 A CA -0.453 51.338 52.037 -0.411 0.000 0.690 360 A CB 0.374 18.995 19.000 -0.631 0.000 1.287 360 A HN 0.991 nan 8.150 nan 0.000 0.402 361 Y N -0.598 119.675 120.300 -0.045 0.000 4.729 361 Y HA -0.036 4.514 4.550 -0.000 0.000 0.239 361 Y C 1.034 176.516 175.900 -0.697 0.000 1.043 361 Y CA 1.357 59.354 58.100 -0.172 0.000 2.045 361 Y CB -1.694 36.722 38.460 -0.073 0.000 1.599 361 Y HN 2.667 nan 8.280 nan 0.000 0.655 362 G N -0.826 107.668 108.800 -0.509 0.000 2.785 362 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.686 362 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.686 362 G C 0.197 174.943 174.900 -0.258 0.000 1.155 362 G CA -0.276 44.544 45.100 -0.466 0.000 0.760 362 G HN 0.555 nan 8.290 nan 0.000 0.624 363 H N 0.277 119.137 119.070 -0.351 0.000 2.535 363 H HA 0.156 4.711 4.556 -0.000 0.000 0.273 363 H C 0.491 175.615 175.328 -0.340 0.000 0.983 363 H CA 1.119 56.864 56.048 -0.505 0.000 1.238 363 H CB 0.314 29.612 29.762 -0.774 0.000 1.412 363 H HN 0.343 nan 8.280 nan 0.000 0.562 364 F N -0.505 119.558 119.950 0.188 0.000 2.522 364 F HA 0.492 5.019 4.527 -0.000 0.000 0.324 364 F C 1.206 177.143 175.800 0.229 0.000 1.077 364 F CA -0.750 57.383 58.000 0.222 0.000 0.944 364 F CB 1.952 41.043 39.000 0.152 0.000 1.175 364 F HN 0.107 nan 8.300 nan 0.000 0.468 365 G N 1.546 110.615 108.800 0.448 0.000 2.184 365 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.206 365 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.206 365 G C 0.070 175.155 174.900 0.309 0.000 0.995 365 G CA -0.763 44.570 45.100 0.389 0.000 0.651 365 G HN 0.572 nan 8.290 nan 0.000 0.511 366 R N 0.525 121.185 120.500 0.266 0.000 2.393 366 R HA 0.433 4.773 4.340 -0.000 0.000 0.315 366 R C -0.587 175.787 176.300 0.122 0.000 0.952 366 R CA -0.588 55.630 56.100 0.196 0.000 0.842 366 R CB 1.216 31.652 30.300 0.228 0.000 1.163 366 R HN 0.261 nan 8.270 nan 0.000 0.450 367 E N 2.492 122.711 120.200 0.030 0.000 2.232 367 E HA 0.031 4.381 4.350 -0.000 0.000 0.296 367 E C -0.409 176.091 176.600 -0.166 0.000 1.372 367 E CA -0.102 56.270 56.400 -0.047 0.000 1.527 367 E CB 0.387 30.079 29.700 -0.013 0.000 1.424 367 E HN 0.269 nan 8.360 nan 0.000 0.485 368 E N 0.446 120.442 120.200 -0.340 0.000 2.349 368 E HA 0.062 4.412 4.350 -0.000 0.000 0.265 368 E C -1.609 174.697 176.600 -0.489 0.000 1.064 368 E CA -1.979 54.097 56.400 -0.540 0.000 0.886 368 E CB 0.559 29.616 29.700 -1.072 0.000 1.036 368 E HN 0.090 nan 8.360 nan 0.000 0.413 369 P HA -0.132 nan 4.420 nan 0.000 0.216 369 P C 1.248 178.374 177.300 -0.291 0.000 1.153 369 P CA 2.065 65.004 63.100 -0.267 0.000 0.848 369 P CB 0.220 31.803 31.700 -0.195 0.000 0.787 370 E N -0.524 119.456 120.200 -0.367 0.000 2.160 370 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 370 E C 0.673 177.141 176.600 -0.221 0.000 0.991 370 E CA 0.885 57.132 56.400 -0.256 0.000 0.810 370 E CB -1.533 28.039 29.700 -0.213 0.000 0.742 370 E HN 0.180 nan 8.360 nan 0.000 0.466 371 F N 1.798 121.379 119.950 -0.615 0.000 2.652 371 F HA 0.269 4.796 4.527 -0.000 0.000 0.352 371 F C 1.924 177.098 175.800 -1.042 0.000 1.259 371 F CA -0.720 56.480 58.000 -1.333 0.000 1.249 371 F CB -0.433 37.745 39.000 -1.370 0.000 1.628 371 F HN 0.150 nan 8.300 nan 0.000 0.654 372 S N 0.921 116.344 115.700 -0.463 0.000 2.400 372 S HA -0.266 4.204 4.470 -0.000 0.000 0.232 372 S C 1.606 176.120 174.600 -0.144 0.000 1.025 372 S CA 1.124 59.208 58.200 -0.193 0.000 0.993 372 S CB -1.072 62.090 63.200 -0.064 0.000 0.808 372 S HN 0.749 nan 8.310 nan 0.000 0.478 373 W N 1.742 123.027 121.300 -0.025 0.000 2.721 373 W HA 0.332 4.992 4.660 -0.000 0.000 0.245 373 W C 1.136 177.803 176.519 0.248 0.000 1.276 373 W CA 0.473 57.849 57.345 0.052 0.000 1.342 373 W CB -0.218 29.263 29.460 0.034 0.000 1.135 373 W HN 0.111 nan 8.180 nan 0.000 0.654 374 E N 0.844 120.998 120.200 -0.078 0.000 2.465 374 E HA 0.237 4.587 4.350 -0.000 0.000 0.195 374 E C 0.216 176.874 176.600 0.097 0.000 1.028 374 E CA 0.090 56.521 56.400 0.052 0.000 0.899 374 E CB 0.192 29.867 29.700 -0.041 0.000 1.032 374 E HN 0.225 nan 8.360 nan 0.000 0.468 375 A N 1.218 124.139 122.820 0.169 0.000 2.354 375 A HA 0.495 4.815 4.320 -0.000 0.000 0.281 375 A C 0.643 178.359 177.584 0.220 0.000 1.174 375 A CA -0.103 52.038 52.037 0.173 0.000 0.828 375 A CB 0.409 19.514 19.000 0.176 0.000 1.099 375 A HN 0.116 nan 8.150 nan 0.000 0.516 376 A N 2.686 125.574 122.820 0.114 0.000 3.048 376 A HA 0.240 4.560 4.320 -0.000 0.000 0.264 376 A C 0.745 178.366 177.584 0.062 0.000 1.796 376 A CA 0.083 52.162 52.037 0.071 0.000 1.445 376 A CB -0.493 18.531 19.000 0.040 0.000 1.074 376 A HN 0.790 nan 8.150 nan 0.000 0.621 377 D N 0.317 120.777 120.400 0.100 0.000 2.354 377 D HA 0.072 4.712 4.640 -0.000 0.000 0.209 377 D C 0.631 176.944 176.300 0.021 0.000 1.015 377 D CA 0.936 54.998 54.000 0.105 0.000 0.867 377 D CB 0.337 41.293 40.800 0.259 0.000 0.933 377 D HN 0.563 nan 8.370 nan 0.000 0.520 378 K N 0.000 120.374 120.400 -0.043 0.000 2.780 378 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 378 K CA 0.000 56.218 56.287 -0.114 0.000 0.838 378 K CB 0.000 32.313 32.500 -0.312 0.000 1.064 378 K HN 0.000 nan 8.250 nan 0.000 0.543