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 3ecs_1_E DATA FIRST_RESID 2 DATA SEQUENCE DDKELIEYFK SQXKEDPDXA SAVAAIRTLL EFLKRDXXET IQGLRANLTS DATA SEQUENCE AIETLCGVDS SVAVSSGGEL FLRFISLXXX XXXXXSKCKK IXIERGELFL DATA SEQUENCE RRISLSRNKI ADLCHTFIKD GATILTHAYS RVVLRVLEAA VAAKKRFSVY DATA SEQUENCE VTESQPDLSG KKXAKALCHL NVPVTVVLDA AVGYIXEKAD LVIVGAEGVV DATA SEQUENCE ENGGIINKIG TNQXAVCAKA QNKPFYVVAE SFKFVRLFPL NQQDVPDKFK DATA SEQUENCE YXXXXXXXXX XXXDLKEEHP WVDYTAPSLI TLLFTDLGVL TPSAVSDELI DATA SEQUENCE KLYLAA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.381 176.300 0.134 0.000 2.045 2 D CA 0.000 54.062 54.000 0.104 0.000 0.868 2 D CB 0.000 40.837 40.800 0.062 0.000 0.688 3 D N 0.777 121.237 120.400 0.099 0.000 2.085 3 D HA -0.105 4.535 4.640 -0.000 0.000 0.199 3 D C 1.491 177.832 176.300 0.068 0.000 0.981 3 D CA 0.823 54.865 54.000 0.071 0.000 0.834 3 D CB -0.055 40.770 40.800 0.041 0.000 0.992 3 D HN 0.430 nan 8.370 nan 0.000 0.457 4 K N 1.026 121.462 120.400 0.060 0.000 2.218 4 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 4 K C 1.751 178.401 176.600 0.083 0.000 1.046 4 K CA 1.224 57.547 56.287 0.061 0.000 0.933 4 K CB 0.159 32.687 32.500 0.048 0.000 0.728 4 K HN 0.149 nan 8.250 nan 0.000 0.454 5 E N 0.470 120.727 120.200 0.094 0.000 2.086 5 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 5 E C 2.056 178.758 176.600 0.170 0.000 0.975 5 E CA 0.444 56.916 56.400 0.120 0.000 0.813 5 E CB -0.044 29.716 29.700 0.101 0.000 0.768 5 E HN 0.271 nan 8.360 nan 0.000 0.457 6 L N 1.200 122.515 121.223 0.154 0.000 2.081 6 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 6 L C 2.235 179.227 176.870 0.203 0.000 1.080 6 L CA 1.248 56.188 54.840 0.167 0.000 0.754 6 L CB -0.160 41.956 42.059 0.095 0.000 0.893 6 L HN 0.197 nan 8.230 nan 0.000 0.433 7 I N -0.937 119.730 120.570 0.161 0.000 2.277 7 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 7 I C 2.294 178.547 176.117 0.226 0.000 1.094 7 I CA 0.993 62.408 61.300 0.192 0.000 1.393 7 I CB -0.347 37.723 38.000 0.118 0.000 1.078 7 I HN 0.226 nan 8.210 nan 0.000 0.417 8 E N 0.373 120.673 120.200 0.166 0.000 2.077 8 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 8 E C 2.099 178.776 176.600 0.128 0.000 0.989 8 E CA 1.534 58.007 56.400 0.121 0.000 0.800 8 E CB -0.261 29.499 29.700 0.100 0.000 0.746 8 E HN 0.475 nan 8.360 nan 0.000 0.452 9 Y N 0.335 120.689 120.300 0.090 0.000 2.181 9 Y HA -0.267 4.283 4.550 -0.000 0.000 0.288 9 Y C 2.049 178.003 175.900 0.091 0.000 1.146 9 Y CA 1.572 59.720 58.100 0.080 0.000 1.164 9 Y CB -0.222 38.297 38.460 0.099 0.000 0.982 9 Y HN 0.049 nan 8.280 nan 0.000 0.515 10 F N 1.050 121.078 119.950 0.130 0.000 2.075 10 F HA -0.139 4.388 4.527 -0.000 0.000 0.297 10 F C 2.143 177.915 175.800 -0.047 0.000 1.113 10 F CA 1.977 60.003 58.000 0.042 0.000 1.218 10 F CB -0.508 38.528 39.000 0.061 0.000 0.984 10 F HN -0.123 nan 8.300 nan 0.000 0.472 11 K N -0.204 120.108 120.400 -0.146 0.000 2.097 11 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 11 K C 2.217 178.654 176.600 -0.272 0.000 1.049 11 K CA 1.515 57.640 56.287 -0.269 0.000 0.933 11 K CB -0.395 32.071 32.500 -0.055 0.000 0.717 11 K HN 0.201 nan 8.250 nan 0.000 0.442 12 S N 0.745 116.315 115.700 -0.216 0.000 2.423 12 S HA -0.056 4.414 4.470 -0.000 0.000 0.231 12 S C 0.976 175.408 174.600 -0.281 0.000 1.014 12 S CA 0.739 58.808 58.200 -0.218 0.000 0.965 12 S CB 0.024 63.110 63.200 -0.190 0.000 0.785 12 S HN 0.251 nan 8.310 nan 0.000 0.495 16 E N 1.311 121.439 120.200 -0.120 0.000 2.274 16 E HA -0.038 4.312 4.350 -0.000 0.000 0.194 16 E C -0.460 176.092 176.600 -0.079 0.000 0.996 16 E CA 0.883 57.226 56.400 -0.094 0.000 0.840 16 E CB 0.247 29.884 29.700 -0.105 0.000 0.772 16 E HN 0.159 nan 8.360 nan 0.000 0.491 17 D N -0.267 120.079 120.400 -0.090 0.000 2.429 17 D HA 0.055 4.695 4.640 -0.000 0.000 0.255 17 D C -1.930 174.329 176.300 -0.069 0.000 1.257 17 D CA -1.064 52.896 54.000 -0.066 0.000 0.890 17 D CB 1.403 42.168 40.800 -0.059 0.000 1.267 17 D HN -0.034 nan 8.370 nan 0.000 0.521 18 P HA -0.171 nan 4.420 nan 0.000 0.218 18 P C 0.403 177.682 177.300 -0.037 0.000 1.146 18 P CA 0.889 63.949 63.100 -0.066 0.000 0.813 18 P CB 0.426 32.091 31.700 -0.058 0.000 0.778 22 S N 1.092 116.843 115.700 0.085 0.000 2.393 22 S HA -0.291 4.179 4.470 -0.000 0.000 0.235 22 S C 2.405 177.099 174.600 0.157 0.000 1.061 22 S CA 2.716 60.991 58.200 0.125 0.000 1.129 22 S CB -0.515 62.789 63.200 0.173 0.000 1.011 22 S HN 1.846 nan 8.310 nan 0.000 0.436 23 A N 0.829 123.702 122.820 0.089 0.000 1.917 23 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 23 A C 2.359 179.806 177.584 -0.228 0.000 1.182 23 A CA 1.992 53.987 52.037 -0.071 0.000 0.633 23 A CB -0.964 17.944 19.000 -0.153 0.000 0.819 23 A HN 0.388 nan 8.150 nan 0.000 0.448 24 V N -0.600 119.146 119.914 -0.279 0.000 2.548 24 V HA -0.148 3.972 4.120 -0.000 0.000 0.249 24 V C 2.903 178.947 176.094 -0.084 0.000 1.055 24 V CA 1.667 63.822 62.300 -0.242 0.000 1.065 24 V CB -1.006 30.711 31.823 -0.176 0.000 0.681 24 V HN 0.617 nan 8.190 nan 0.000 0.462 25 A N -0.267 122.547 122.820 -0.009 0.000 2.066 25 A HA 0.130 4.450 4.320 -0.000 0.000 0.218 25 A C 2.317 180.045 177.584 0.239 0.000 1.157 25 A CA 1.587 53.641 52.037 0.028 0.000 0.670 25 A CB -0.363 18.550 19.000 -0.144 0.000 0.804 25 A HN 0.516 nan 8.150 nan 0.000 0.453 26 A N 0.633 123.627 122.820 0.289 0.000 1.861 26 A HA 0.096 4.416 4.320 -0.000 0.000 0.212 26 A C 1.984 179.539 177.584 -0.049 0.000 1.199 26 A CA 1.224 53.374 52.037 0.189 0.000 0.613 26 A CB -0.706 18.315 19.000 0.034 0.000 0.846 26 A HN 1.015 nan 8.150 nan 0.000 0.446 27 I N -1.265 119.203 120.570 -0.171 0.000 2.700 27 I HA -0.080 4.090 4.170 -0.000 0.000 0.261 27 I C 1.977 177.783 176.117 -0.518 0.000 1.219 27 I CA 1.941 62.971 61.300 -0.450 0.000 1.463 27 I CB -0.267 37.490 38.000 -0.404 0.000 1.092 27 I HN 0.318 nan 8.210 nan 0.000 0.452 28 R N 0.476 120.863 120.500 -0.189 0.000 2.080 28 R HA -0.040 4.300 4.340 -0.000 0.000 0.222 28 R C 1.906 178.244 176.300 0.064 0.000 1.107 28 R CA 1.516 57.579 56.100 -0.061 0.000 0.980 28 R CB -0.396 29.923 30.300 0.031 0.000 0.879 28 R HN 0.392 nan 8.270 nan 0.000 0.439 29 T N 1.558 116.212 114.554 0.165 0.000 2.962 29 T HA -0.027 4.323 4.350 -0.000 0.000 0.270 29 T C 1.660 176.380 174.700 0.034 0.000 1.088 29 T CA 0.895 63.142 62.100 0.245 0.000 1.127 29 T CB 0.011 69.117 68.868 0.398 0.000 0.883 29 T HN 0.179 nan 8.240 nan 0.000 0.493 30 L N 0.539 121.737 121.223 -0.043 0.000 2.131 30 L HA 0.090 4.430 4.340 -0.000 0.000 0.206 30 L C 2.465 179.406 176.870 0.118 0.000 1.087 30 L CA 0.570 55.411 54.840 0.002 0.000 0.767 30 L CB -0.507 41.526 42.059 -0.043 0.000 0.917 30 L HN 0.238 nan 8.230 nan 0.000 0.441 31 L N 0.491 121.719 121.223 0.007 0.000 2.191 31 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 31 L C 2.283 179.205 176.870 0.088 0.000 1.103 31 L CA 1.870 56.790 54.840 0.133 0.000 0.769 31 L CB -0.409 41.694 42.059 0.072 0.000 0.908 31 L HN 0.332 nan 8.230 nan 0.000 0.438 32 E N -0.408 119.789 120.200 -0.004 0.000 2.122 32 E HA -0.226 4.124 4.350 -0.000 0.000 0.190 32 E C 1.916 178.466 176.600 -0.084 0.000 0.977 32 E CA 0.942 57.264 56.400 -0.132 0.000 0.820 32 E CB -0.524 28.862 29.700 -0.523 0.000 0.770 32 E HN 0.436 nan 8.360 nan 0.000 0.462 33 F N 0.485 120.338 119.950 -0.161 0.000 2.293 33 F HA 0.027 4.554 4.527 -0.000 0.000 0.300 33 F C 1.789 177.563 175.800 -0.044 0.000 1.086 33 F CA 0.920 58.858 58.000 -0.103 0.000 1.375 33 F CB -0.109 38.848 39.000 -0.072 0.000 1.045 33 F HN 0.133 nan 8.300 nan 0.000 0.516 34 L N 0.221 121.587 121.223 0.238 0.000 2.023 34 L HA -0.185 4.155 4.340 -0.000 0.000 0.205 34 L C 2.381 179.254 176.870 0.006 0.000 1.073 34 L CA 1.513 56.449 54.840 0.159 0.000 0.745 34 L CB -0.470 41.714 42.059 0.208 0.000 0.900 34 L HN 0.046 nan 8.230 nan 0.000 0.435 35 K N -0.339 120.064 120.400 0.005 0.000 2.002 35 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 35 K C 2.028 178.582 176.600 -0.077 0.000 1.048 35 K CA 1.508 57.781 56.287 -0.023 0.000 0.930 35 K CB -0.267 32.229 32.500 -0.007 0.000 0.714 35 K HN 0.185 nan 8.250 nan 0.000 0.438 36 R N 0.941 121.366 120.500 -0.126 0.000 2.343 36 R HA -0.047 4.293 4.340 -0.000 0.000 0.202 36 R C -0.655 175.499 176.300 -0.243 0.000 1.023 36 R CA 0.497 56.497 56.100 -0.166 0.000 1.084 36 R CB 0.021 30.211 30.300 -0.183 0.000 0.956 36 R HN 0.167 nan 8.270 nan 0.000 0.478 41 T N 1.631 116.173 114.554 -0.020 0.000 2.465 41 T HA -0.154 4.196 4.350 -0.000 0.000 0.186 41 T C 1.248 175.943 174.700 -0.009 0.000 1.697 41 T CA 0.932 63.023 62.100 -0.014 0.000 1.375 41 T CB -0.968 67.893 68.868 -0.012 0.000 0.888 41 T HN 0.171 nan 8.240 nan 0.000 0.367 42 I N 2.846 123.413 120.570 -0.005 0.000 2.769 42 I HA -0.020 4.150 4.170 -0.000 0.000 0.285 42 I C 1.937 178.053 176.117 -0.001 0.000 1.173 42 I CA 0.016 61.314 61.300 -0.002 0.000 1.389 42 I CB 0.422 38.422 38.000 0.001 0.000 1.404 42 I HN 0.505 nan 8.210 nan 0.000 0.544 43 Q N 6.048 125.845 119.800 -0.005 0.000 2.325 43 Q HA -0.176 4.164 4.340 -0.000 0.000 0.211 43 Q C 1.872 177.871 176.000 -0.002 0.000 0.988 43 Q CA 2.223 58.022 55.803 -0.006 0.000 0.887 43 Q CB -0.256 28.475 28.738 -0.012 0.000 0.915 43 Q HN 0.813 nan 8.270 nan 0.000 0.440 44 G N 0.178 108.978 108.800 -0.001 0.000 2.404 44 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.215 44 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.215 44 G C 1.338 176.245 174.900 0.012 0.000 1.174 44 G CA 0.672 45.773 45.100 0.001 0.000 0.780 44 G HN 0.414 nan 8.290 nan 0.000 0.537 45 L N 0.010 121.244 121.223 0.018 0.000 2.263 45 L HA -0.121 4.219 4.340 -0.000 0.000 0.216 45 L C 2.843 179.749 176.870 0.061 0.000 1.111 45 L CA 1.123 55.985 54.840 0.037 0.000 0.773 45 L CB -0.254 41.825 42.059 0.033 0.000 0.906 45 L HN 0.198 nan 8.230 nan 0.000 0.439 46 R N 0.525 121.052 120.500 0.045 0.000 2.078 46 R HA -0.070 4.270 4.340 -0.000 0.000 0.224 46 R C 2.165 178.497 176.300 0.053 0.000 1.149 46 R CA 1.496 57.633 56.100 0.062 0.000 0.916 46 R CB -0.622 29.695 30.300 0.028 0.000 0.821 46 R HN 0.202 nan 8.270 nan 0.000 0.434 47 A N 0.112 122.941 122.820 0.016 0.000 2.272 47 A HA -0.159 4.161 4.320 -0.000 0.000 0.213 47 A C 1.503 179.086 177.584 -0.002 0.000 1.183 47 A CA 1.708 53.742 52.037 -0.005 0.000 0.719 47 A CB -0.965 18.021 19.000 -0.022 0.000 0.771 47 A HN 0.639 nan 8.150 nan 0.000 0.484 48 N N -0.437 118.272 118.700 0.015 0.000 2.530 48 N HA 0.039 4.779 4.740 -0.000 0.000 0.216 48 N C 1.424 176.939 175.510 0.008 0.000 1.031 48 N CA 0.826 53.881 53.050 0.009 0.000 1.063 48 N CB -0.512 37.986 38.487 0.017 0.000 1.346 48 N HN 0.226 nan 8.380 nan 0.000 0.515 49 L N 0.682 121.937 121.223 0.054 0.000 2.051 49 L HA -0.241 4.099 4.340 -0.000 0.000 0.214 49 L C 2.472 179.268 176.870 -0.124 0.000 1.076 49 L CA 2.073 56.955 54.840 0.069 0.000 0.758 49 L CB -1.454 40.789 42.059 0.306 0.000 0.890 49 L HN 0.543 nan 8.230 nan 0.000 0.433 50 T N -3.147 111.350 114.554 -0.094 0.000 2.708 50 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 50 T C 1.920 176.509 174.700 -0.185 0.000 1.037 50 T CA 1.415 63.372 62.100 -0.238 0.000 1.146 50 T CB -0.642 68.201 68.868 -0.042 0.000 0.865 50 T HN 0.480 nan 8.240 nan 0.000 0.435 51 S N 1.588 117.232 115.700 -0.094 0.000 2.522 51 S HA 0.423 4.893 4.470 -0.000 0.000 0.227 51 S C 2.014 176.566 174.600 -0.080 0.000 0.986 51 S CA 0.231 58.389 58.200 -0.069 0.000 0.929 51 S CB -0.416 62.762 63.200 -0.037 0.000 0.769 51 S HN 0.723 nan 8.310 nan 0.000 0.529 52 A N 1.310 124.071 122.820 -0.098 0.000 2.307 52 A HA 0.556 4.876 4.320 -0.000 0.000 0.218 52 A C 1.610 179.116 177.584 -0.130 0.000 1.228 52 A CA 0.273 52.260 52.037 -0.083 0.000 0.857 52 A CB -0.669 18.304 19.000 -0.045 0.000 0.897 52 A HN 0.872 nan 8.150 nan 0.000 0.495 53 I N -6.645 113.800 120.570 -0.208 0.000 4.779 53 I HA 0.290 4.460 4.170 -0.000 0.000 0.339 53 I C 1.096 177.075 176.117 -0.229 0.000 1.293 53 I CA 0.134 61.278 61.300 -0.261 0.000 1.324 53 I CB 0.147 37.846 38.000 -0.502 0.000 1.424 53 I HN -0.000 nan 8.210 nan 0.000 0.489 54 E N 1.502 121.593 120.200 -0.182 0.000 2.208 54 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 54 E C 1.931 178.462 176.600 -0.115 0.000 0.988 54 E CA 1.712 58.028 56.400 -0.139 0.000 0.828 54 E CB 0.087 29.743 29.700 -0.074 0.000 0.763 54 E HN 0.543 nan 8.360 nan 0.000 0.478 55 T N 0.425 114.922 114.554 -0.095 0.000 2.978 55 T HA 0.009 4.359 4.350 -0.000 0.000 0.262 55 T C 1.911 176.557 174.700 -0.091 0.000 1.063 55 T CA 0.268 62.325 62.100 -0.071 0.000 1.140 55 T CB -0.002 68.835 68.868 -0.052 0.000 0.886 55 T HN 0.021 nan 8.240 nan 0.000 0.470 56 L N 1.496 122.653 121.223 -0.109 0.000 1.989 56 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 56 L C 2.837 179.627 176.870 -0.133 0.000 1.071 56 L CA 1.668 56.447 54.840 -0.102 0.000 0.749 56 L CB -1.008 40.990 42.059 -0.101 0.000 0.890 56 L HN 0.543 nan 8.230 nan 0.000 0.431 57 C N -0.610 118.565 119.300 -0.209 0.000 2.460 57 C HA 0.261 4.721 4.460 -0.000 0.000 0.322 57 C C 1.895 176.688 174.990 -0.328 0.000 1.333 57 C CA -0.480 58.326 59.018 -0.354 0.000 1.631 57 C CB -2.229 25.152 27.740 -0.599 0.000 1.672 57 C HN 0.489 nan 8.230 nan 0.000 0.596 58 G N 0.199 108.896 108.800 -0.173 0.000 3.279 58 G HA2 0.212 4.172 3.960 -0.000 0.000 0.230 58 G HA3 0.212 4.172 3.960 -0.000 0.000 0.230 58 G C 0.899 175.756 174.900 -0.073 0.000 1.230 58 G CA 0.280 45.324 45.100 -0.094 0.000 0.891 58 G HN 0.534 nan 8.290 nan 0.000 0.518 59 V N -0.389 119.462 119.914 -0.105 0.000 3.563 59 V HA 0.114 4.234 4.120 -0.000 0.000 0.299 59 V C 1.321 177.405 176.094 -0.017 0.000 1.290 59 V CA 1.114 63.385 62.300 -0.050 0.000 1.201 59 V CB 0.210 32.013 31.823 -0.034 0.000 1.045 59 V HN 0.344 nan 8.190 nan 0.000 0.425 60 D N -1.206 119.180 120.400 -0.023 0.000 2.597 60 D HA 0.133 4.773 4.640 -0.000 0.000 0.261 60 D C 1.509 177.813 176.300 0.007 0.000 1.023 60 D CA 1.272 55.288 54.000 0.026 0.000 0.927 60 D CB 0.917 41.757 40.800 0.066 0.000 1.168 60 D HN 0.301 nan 8.370 nan 0.000 0.491 61 S N -1.409 114.319 115.700 0.046 0.000 2.488 61 S HA -0.188 4.282 4.470 -0.000 0.000 0.258 61 S C 0.320 175.070 174.600 0.250 0.000 1.281 61 S CA 0.794 59.056 58.200 0.104 0.000 1.334 61 S CB -1.737 61.477 63.200 0.023 0.000 1.647 61 S HN 0.399 nan 8.310 nan 0.000 0.635 62 S N 0.999 116.809 115.700 0.183 0.000 2.584 62 S HA 0.477 4.947 4.470 -0.000 0.000 0.273 62 S C 1.636 176.311 174.600 0.125 0.000 1.311 62 S CA -0.071 58.226 58.200 0.161 0.000 1.034 62 S CB 1.462 64.727 63.200 0.107 0.000 0.939 62 S HN 0.776 nan 8.310 nan 0.000 0.513 63 V N 2.894 122.719 119.914 -0.149 0.000 2.591 63 V HA 0.125 4.245 4.120 -0.000 0.000 0.249 63 V C 2.623 178.663 176.094 -0.090 0.000 1.053 63 V CA 1.408 63.435 62.300 -0.454 0.000 1.068 63 V CB -1.949 29.450 31.823 -0.706 0.000 0.689 63 V HN 0.908 nan 8.190 nan 0.000 0.462 64 A N 0.968 123.808 122.820 0.034 0.000 1.892 64 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 64 A C 2.418 180.098 177.584 0.159 0.000 1.188 64 A CA 2.532 54.675 52.037 0.176 0.000 0.631 64 A CB -1.011 18.140 19.000 0.252 0.000 0.822 64 A HN 0.408 nan 8.150 nan 0.000 0.447 65 V N -0.464 119.515 119.914 0.109 0.000 2.287 65 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 65 V C 2.852 178.985 176.094 0.065 0.000 1.053 65 V CA 2.455 64.793 62.300 0.063 0.000 1.027 65 V CB -0.835 31.005 31.823 0.028 0.000 0.646 65 V HN 0.698 nan 8.190 nan 0.000 0.447 66 S N 0.354 116.115 115.700 0.102 0.000 2.356 66 S HA -0.189 4.281 4.470 -0.000 0.000 0.223 66 S C 2.280 176.957 174.600 0.129 0.000 1.032 66 S CA 2.145 60.423 58.200 0.130 0.000 1.005 66 S CB -0.370 62.971 63.200 0.236 0.000 0.867 66 S HN 0.815 nan 8.310 nan 0.000 0.449 67 S N 0.455 116.233 115.700 0.130 0.000 2.406 67 S HA 0.108 4.578 4.470 -0.000 0.000 0.228 67 S C 2.118 176.862 174.600 0.241 0.000 1.020 67 S CA 1.049 59.359 58.200 0.184 0.000 0.965 67 S CB -1.294 62.015 63.200 0.182 0.000 0.798 67 S HN 0.586 nan 8.310 nan 0.000 0.488 68 G N 1.620 110.557 108.800 0.229 0.000 2.421 68 G HA2 0.091 4.051 3.960 -0.000 0.000 0.216 68 G HA3 0.091 4.051 3.960 -0.000 0.000 0.216 68 G C 1.451 176.452 174.900 0.169 0.000 1.171 68 G CA 0.631 45.858 45.100 0.211 0.000 0.775 68 G HN 0.641 nan 8.290 nan 0.000 0.543 69 G N 0.348 109.211 108.800 0.105 0.000 2.421 69 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 69 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 69 G C 1.548 176.528 174.900 0.132 0.000 1.171 69 G CA 1.194 46.351 45.100 0.096 0.000 0.775 69 G HN 0.524 nan 8.290 nan 0.000 0.543 70 E N -0.015 120.264 120.200 0.131 0.000 2.077 70 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 70 E C 2.536 179.215 176.600 0.132 0.000 0.989 70 E CA 0.574 57.045 56.400 0.118 0.000 0.800 70 E CB -0.206 29.580 29.700 0.143 0.000 0.746 70 E HN 0.442 nan 8.360 nan 0.000 0.452 71 L N 0.193 121.548 121.223 0.219 0.000 2.083 71 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 71 L C 2.420 179.307 176.870 0.028 0.000 1.083 71 L CA 0.959 55.965 54.840 0.277 0.000 0.752 71 L CB -0.449 41.883 42.059 0.456 0.000 0.899 71 L HN 0.246 nan 8.230 nan 0.000 0.433 72 F N 0.771 120.520 119.950 -0.336 0.000 2.022 72 F HA -0.255 4.272 4.527 -0.000 0.000 0.293 72 F C 2.344 177.960 175.800 -0.308 0.000 1.142 72 F CA 1.687 59.251 58.000 -0.726 0.000 1.177 72 F CB -0.587 38.106 39.000 -0.511 0.000 0.982 72 F HN -0.119 nan 8.300 nan 0.000 0.473 73 L N 0.439 121.517 121.223 -0.242 0.000 2.137 73 L HA -0.272 4.068 4.340 -0.000 0.000 0.213 73 L C 2.488 179.215 176.870 -0.238 0.000 1.085 73 L CA 1.641 56.316 54.840 -0.275 0.000 0.760 73 L CB -0.382 41.628 42.059 -0.081 0.000 0.893 73 L HN 0.191 nan 8.230 nan 0.000 0.434 74 R N -1.353 119.057 120.500 -0.149 0.000 2.093 74 R HA -0.133 4.207 4.340 -0.000 0.000 0.224 74 R C 2.168 178.417 176.300 -0.085 0.000 1.101 74 R CA 1.495 57.526 56.100 -0.116 0.000 0.979 74 R CB -0.425 29.812 30.300 -0.104 0.000 0.877 74 R HN 0.346 nan 8.270 nan 0.000 0.441 75 F N 2.222 122.035 119.950 -0.229 0.000 2.186 75 F HA -0.021 4.506 4.527 -0.000 0.000 0.299 75 F C 1.479 177.152 175.800 -0.211 0.000 1.090 75 F CA 0.855 58.761 58.000 -0.155 0.000 1.307 75 F CB 0.045 38.981 39.000 -0.108 0.000 1.019 75 F HN -0.101 nan 8.300 nan 0.000 0.489 76 I N -0.228 120.117 120.570 -0.375 0.000 3.525 76 I HA 0.304 4.474 4.170 -0.000 0.000 0.311 76 I C -0.563 175.370 176.117 -0.306 0.000 1.329 76 I CA 0.008 61.060 61.300 -0.412 0.000 1.382 76 I CB -0.807 36.881 38.000 -0.521 0.000 1.328 76 I HN -0.107 nan 8.210 nan 0.000 0.493 77 S N 2.300 117.831 115.700 -0.281 0.000 2.536 77 S HA 0.727 5.197 4.470 -0.000 0.000 0.287 77 S C -0.265 174.230 174.600 -0.175 0.000 1.101 77 S CA -0.546 57.537 58.200 -0.195 0.000 0.950 77 S CB 2.081 65.184 63.200 -0.161 0.000 1.056 77 S HN 0.527 nan 8.310 nan 0.000 0.481 88 K N 2.455 122.846 120.400 -0.016 0.000 2.591 88 K HA 0.265 4.585 4.320 -0.000 0.000 0.197 88 K C 1.093 177.683 176.600 -0.017 0.000 1.026 88 K CA 0.626 56.903 56.287 -0.017 0.000 1.127 88 K CB -1.523 30.968 32.500 -0.015 0.000 0.871 88 K HN 0.724 nan 8.250 nan 0.000 0.507 89 C N -1.189 118.101 119.300 -0.017 0.000 2.688 89 C HA 0.411 4.871 4.460 -0.000 0.000 0.297 89 C C 1.186 176.164 174.990 -0.019 0.000 1.308 89 C CA -0.915 58.093 59.018 -0.016 0.000 1.726 89 C CB -1.019 26.713 27.740 -0.013 0.000 1.982 89 C HN 0.179 nan 8.230 nan 0.000 0.604 90 K N 1.345 121.730 120.400 -0.024 0.000 2.668 90 K HA 0.075 4.395 4.320 -0.000 0.000 0.204 90 K C 1.143 177.723 176.600 -0.033 0.000 1.016 90 K CA 0.591 56.858 56.287 -0.033 0.000 1.131 90 K CB -0.634 31.844 32.500 -0.038 0.000 0.891 90 K HN 0.330 nan 8.250 nan 0.000 0.499 91 K N 0.605 120.991 120.400 -0.022 0.000 2.665 91 K HA 0.187 4.507 4.320 -0.000 0.000 0.214 91 K C -0.255 176.338 176.600 -0.012 0.000 1.032 91 K CA -0.048 56.230 56.287 -0.014 0.000 1.198 91 K CB -0.442 32.054 32.500 -0.007 0.000 0.941 91 K HN 0.276 nan 8.250 nan 0.000 0.491 95 E N 2.601 122.845 120.200 0.074 0.000 2.285 95 E HA -0.009 4.341 4.350 -0.000 0.000 0.194 95 E C 1.788 178.468 176.600 0.133 0.000 0.997 95 E CA 0.392 56.848 56.400 0.092 0.000 0.845 95 E CB 0.117 29.853 29.700 0.060 0.000 0.782 95 E HN 0.362 nan 8.360 nan 0.000 0.491 96 R N 0.914 121.478 120.500 0.107 0.000 2.062 96 R HA 0.013 4.353 4.340 -0.000 0.000 0.229 96 R C 2.558 179.089 176.300 0.386 0.000 1.128 96 R CA 1.304 57.500 56.100 0.160 0.000 0.960 96 R CB -1.032 29.210 30.300 -0.096 0.000 0.855 96 R HN 0.387 nan 8.270 nan 0.000 0.432 97 G N 1.151 110.125 108.800 0.291 0.000 2.442 97 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 97 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 97 G C 1.318 176.521 174.900 0.504 0.000 1.141 97 G CA 0.649 46.067 45.100 0.530 0.000 0.763 97 G HN 0.346 nan 8.290 nan 0.000 0.554 98 E N -0.690 119.704 120.200 0.323 0.000 2.208 98 E HA 0.006 4.356 4.350 -0.000 0.000 0.193 98 E C 2.279 179.018 176.600 0.233 0.000 0.988 98 E CA 0.206 56.749 56.400 0.238 0.000 0.828 98 E CB -0.065 29.733 29.700 0.163 0.000 0.763 98 E HN 0.359 nan 8.360 nan 0.000 0.478 99 L N -0.098 121.297 121.223 0.287 0.000 2.072 99 L HA -0.067 4.273 4.340 -0.000 0.000 0.205 99 L C 1.879 178.881 176.870 0.220 0.000 1.079 99 L CA 1.547 56.542 54.840 0.259 0.000 0.752 99 L CB -0.475 41.794 42.059 0.349 0.000 0.906 99 L HN 0.119 nan 8.230 nan 0.000 0.436 100 F N -0.735 119.297 119.950 0.136 0.000 2.234 100 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 100 F C 2.037 177.838 175.800 0.001 0.000 1.087 100 F CA 1.504 59.449 58.000 -0.092 0.000 1.340 100 F CB -0.102 38.885 39.000 -0.022 0.000 1.031 100 F HN 0.173 nan 8.300 nan 0.000 0.500 101 L N 0.512 121.904 121.223 0.282 0.000 2.240 101 L HA 0.016 4.356 4.340 -0.000 0.000 0.211 101 L C 2.526 179.411 176.870 0.025 0.000 1.106 101 L CA 1.351 56.271 54.840 0.134 0.000 0.793 101 L CB -0.690 41.462 42.059 0.156 0.000 0.927 101 L HN 0.153 nan 8.230 nan 0.000 0.446 102 R N -0.934 119.590 120.500 0.041 0.000 2.075 102 R HA -0.081 4.259 4.340 -0.000 0.000 0.226 102 R C 2.381 178.659 176.300 -0.036 0.000 1.114 102 R CA 1.024 57.135 56.100 0.017 0.000 0.972 102 R CB -0.188 30.139 30.300 0.046 0.000 0.869 102 R HN 0.202 nan 8.270 nan 0.000 0.437 103 R N 0.467 120.914 120.500 -0.089 0.000 2.081 103 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 103 R C 2.088 178.275 176.300 -0.189 0.000 1.131 103 R CA 1.786 57.794 56.100 -0.153 0.000 0.960 103 R CB -0.323 29.834 30.300 -0.238 0.000 0.856 103 R HN 0.412 nan 8.270 nan 0.000 0.436 104 I N -1.338 119.077 120.570 -0.258 0.000 3.564 104 I HA 0.020 4.190 4.170 -0.000 0.000 0.294 104 I C 1.353 177.454 176.117 -0.026 0.000 1.289 104 I CA 0.749 61.952 61.300 -0.161 0.000 1.325 104 I CB 0.268 38.145 38.000 -0.205 0.000 1.039 104 I HN -0.096 nan 8.210 nan 0.000 0.474 105 S N -0.198 115.481 115.700 -0.035 0.000 2.605 105 S HA 0.237 4.707 4.470 -0.000 0.000 0.217 105 S C 1.209 175.811 174.600 0.003 0.000 0.958 105 S CA -0.035 58.167 58.200 0.003 0.000 0.919 105 S CB -0.308 62.892 63.200 0.000 0.000 0.780 105 S HN 0.370 nan 8.310 nan 0.000 0.507 106 L N 0.732 121.948 121.223 -0.012 0.000 2.701 106 L HA 0.433 4.773 4.340 -0.000 0.000 0.238 106 L C 2.232 179.094 176.870 -0.013 0.000 1.106 106 L CA 0.465 55.298 54.840 -0.012 0.000 0.898 106 L CB -0.499 41.547 42.059 -0.021 0.000 1.188 106 L HN 0.194 nan 8.230 nan 0.000 0.508 107 S N 0.146 115.837 115.700 -0.015 0.000 2.377 107 S HA -0.257 4.213 4.470 -0.000 0.000 0.224 107 S C 2.035 176.623 174.600 -0.021 0.000 1.042 107 S CA 1.658 59.840 58.200 -0.029 0.000 1.086 107 S CB -0.242 62.938 63.200 -0.034 0.000 0.995 107 S HN 0.368 nan 8.310 nan 0.000 0.428 108 R N 1.119 121.619 120.500 0.000 0.000 2.136 108 R HA -0.189 4.151 4.340 -0.000 0.000 0.242 108 R C 2.223 178.520 176.300 -0.005 0.000 1.131 108 R CA 2.083 58.183 56.100 -0.000 0.000 0.937 108 R CB -0.744 29.569 30.300 0.021 0.000 0.863 108 R HN 0.532 nan 8.270 nan 0.000 0.435 109 N N 0.074 118.774 118.700 0.001 0.000 2.069 109 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 109 N C 1.648 177.158 175.510 0.001 0.000 1.031 109 N CA 0.903 53.953 53.050 0.001 0.000 0.852 109 N CB 0.004 38.493 38.487 0.003 0.000 1.018 109 N HN 0.137 nan 8.380 nan 0.000 0.423 110 K N 1.036 121.434 120.400 -0.004 0.000 2.044 110 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 110 K C 2.009 178.613 176.600 0.007 0.000 1.049 110 K CA 1.171 57.457 56.287 -0.001 0.000 0.927 110 K CB -0.486 32.004 32.500 -0.017 0.000 0.713 110 K HN 0.357 nan 8.250 nan 0.000 0.443 111 I N 0.732 121.300 120.570 -0.004 0.000 2.233 111 I HA -0.182 3.988 4.170 -0.000 0.000 0.243 111 I C 2.475 178.575 176.117 -0.029 0.000 1.093 111 I CA 0.945 62.244 61.300 -0.002 0.000 1.380 111 I CB -0.518 37.475 38.000 -0.011 0.000 1.067 111 I HN 0.016 nan 8.210 nan 0.000 0.413 112 A N 0.020 122.822 122.820 -0.029 0.000 2.084 112 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 112 A C 1.793 179.369 177.584 -0.014 0.000 1.161 112 A CA 2.105 54.118 52.037 -0.040 0.000 0.653 112 A CB -0.436 18.552 19.000 -0.021 0.000 0.802 112 A HN 0.448 nan 8.150 nan 0.000 0.457 113 D N -1.619 118.797 120.400 0.027 0.000 2.469 113 D HA 0.157 4.797 4.640 -0.000 0.000 0.213 113 D C 1.382 177.777 176.300 0.158 0.000 1.135 113 D CA -0.136 53.934 54.000 0.117 0.000 0.834 113 D CB 0.294 41.149 40.800 0.092 0.000 1.009 113 D HN 0.396 nan 8.370 nan 0.000 0.507 114 L N 1.044 122.302 121.223 0.058 0.000 2.492 114 L HA 0.002 4.342 4.340 -0.000 0.000 0.223 114 L C 1.273 178.161 176.870 0.031 0.000 1.132 114 L CA 0.803 55.681 54.840 0.063 0.000 0.850 114 L CB 0.221 42.330 42.059 0.083 0.000 0.966 114 L HN 0.165 nan 8.230 nan 0.000 0.454 115 C N -3.807 115.420 119.300 -0.122 0.000 3.101 115 C HA 0.300 4.760 4.460 -0.000 0.000 0.253 115 C C 1.806 176.641 174.990 -0.258 0.000 1.754 115 C CA -0.296 58.532 59.018 -0.317 0.000 1.756 115 C CB -1.677 25.333 27.740 -1.216 0.000 3.227 115 C HN 0.571 nan 8.230 nan 0.000 0.483 116 H N -0.779 118.243 119.070 -0.079 0.000 2.457 116 H HA -0.012 4.544 4.556 -0.000 0.000 0.294 116 H C 1.836 177.116 175.328 -0.080 0.000 1.064 116 H CA 2.033 58.025 56.048 -0.093 0.000 1.330 116 H CB -0.689 29.037 29.762 -0.060 0.000 1.395 116 H HN 0.311 nan 8.280 nan 0.000 0.541 117 T N -0.719 113.525 114.554 -0.517 0.000 2.995 117 T HA -0.021 4.329 4.350 -0.000 0.000 0.269 117 T C 0.862 175.359 174.700 -0.338 0.000 1.091 117 T CA 0.754 62.654 62.100 -0.335 0.000 1.128 117 T CB -0.392 68.205 68.868 -0.451 0.000 0.891 117 T HN 0.318 nan 8.240 nan 0.000 0.492 118 F N 0.676 120.456 119.950 -0.283 0.000 2.615 118 F HA 0.405 4.932 4.527 -0.000 0.000 0.297 118 F C 0.876 176.552 175.800 -0.207 0.000 1.124 118 F CA 0.070 57.914 58.000 -0.259 0.000 1.451 118 F CB 0.047 38.758 39.000 -0.483 0.000 1.103 118 F HN 0.083 nan 8.300 nan 0.000 0.569 119 I N 1.720 122.229 120.570 -0.102 0.000 2.281 119 I HA 0.085 4.255 4.170 -0.000 0.000 0.293 119 I C -0.104 175.951 176.117 -0.104 0.000 1.085 119 I CA -0.166 61.040 61.300 -0.157 0.000 1.257 119 I CB 0.208 38.031 38.000 -0.294 0.000 1.430 119 I HN -0.121 nan 8.210 nan 0.000 0.489 120 K N 4.357 124.723 120.400 -0.057 0.000 2.143 120 K HA 0.219 4.539 4.320 -0.000 0.000 0.272 120 K C -0.428 176.184 176.600 0.021 0.000 1.001 120 K CA -0.797 55.478 56.287 -0.020 0.000 0.915 120 K CB 1.122 33.615 32.500 -0.012 0.000 1.047 120 K HN 0.398 nan 8.250 nan 0.000 0.458 121 D N 0.390 120.814 120.400 0.040 0.000 2.488 121 D HA 0.077 4.717 4.640 -0.000 0.000 0.238 121 D C 0.945 177.288 176.300 0.072 0.000 1.138 121 D CA 1.859 55.904 54.000 0.076 0.000 0.873 121 D CB 0.370 41.202 40.800 0.053 0.000 1.183 121 D HN 0.677 nan 8.370 nan 0.000 0.458 122 G N 1.985 110.843 108.800 0.096 0.000 2.148 122 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.254 122 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.254 122 G C 0.353 175.303 174.900 0.083 0.000 0.981 122 G CA 0.245 45.389 45.100 0.074 0.000 0.670 122 G HN 0.818 nan 8.290 nan 0.000 0.528 123 A N -0.523 122.363 122.820 0.111 0.000 2.286 123 A HA 0.816 5.136 4.320 -0.000 0.000 0.286 123 A C 0.459 178.121 177.584 0.130 0.000 1.097 123 A CA 0.667 52.762 52.037 0.098 0.000 0.821 123 A CB 0.848 19.887 19.000 0.066 0.000 1.076 123 A HN 0.737 nan 8.150 nan 0.000 0.490 124 T N 1.982 116.604 114.554 0.113 0.000 2.791 124 T HA 0.517 4.867 4.350 -0.000 0.000 0.288 124 T C -0.311 174.470 174.700 0.136 0.000 0.999 124 T CA 0.145 62.326 62.100 0.135 0.000 0.952 124 T CB 0.162 69.123 68.868 0.156 0.000 0.938 124 T HN 0.419 nan 8.240 nan 0.000 0.444 125 I N 3.579 124.233 120.570 0.140 0.000 2.392 125 I HA 0.494 4.664 4.170 -0.000 0.000 0.295 125 I C -0.676 175.524 176.117 0.137 0.000 0.985 125 I CA -1.084 60.277 61.300 0.102 0.000 1.221 125 I CB 1.683 39.710 38.000 0.046 0.000 1.366 125 I HN 0.329 nan 8.210 nan 0.000 0.467 126 L N 6.604 127.890 121.223 0.104 0.000 2.341 126 L HA 0.673 5.013 4.340 -0.000 0.000 0.278 126 L C -0.082 176.823 176.870 0.058 0.000 1.005 126 L CA 0.263 55.178 54.840 0.124 0.000 0.818 126 L CB 1.735 43.859 42.059 0.108 0.000 1.259 126 L HN 0.787 nan 8.230 nan 0.000 0.418 127 T N 0.406 115.008 114.554 0.080 0.000 2.864 127 T HA 0.554 4.904 4.350 -0.000 0.000 0.289 127 T C -1.157 173.630 174.700 0.145 0.000 1.082 127 T CA -0.636 61.499 62.100 0.058 0.000 1.009 127 T CB 1.329 70.206 68.868 0.016 0.000 1.234 127 T HN 0.698 nan 8.240 nan 0.000 0.526 128 H N 0.096 119.179 119.070 0.022 0.000 2.547 128 H HA 0.707 5.263 4.556 -0.000 0.000 0.342 128 H C 0.439 175.803 175.328 0.060 0.000 1.048 128 H CA 0.843 56.922 56.048 0.051 0.000 1.204 128 H CB 0.813 30.615 29.762 0.068 0.000 1.493 128 H HN 1.310 nan 8.280 nan 0.000 0.511 129 A N 2.698 125.348 122.820 -0.283 0.000 6.082 129 A HA -0.281 4.039 4.320 -0.000 0.000 0.269 129 A C -0.841 176.739 177.584 -0.007 0.000 2.078 129 A CA 1.041 52.953 52.037 -0.209 0.000 0.711 129 A CB -1.747 17.043 19.000 -0.350 0.000 1.114 129 A HN 0.862 nan 8.150 nan 0.000 0.371 130 Y N 0.171 120.438 120.300 -0.056 0.000 2.361 130 Y HA 0.564 5.114 4.550 -0.000 0.000 0.332 130 Y C 0.549 176.453 175.900 0.005 0.000 1.101 130 Y CA 0.500 58.593 58.100 -0.011 0.000 1.137 130 Y CB 1.547 40.008 38.460 0.002 0.000 1.207 130 Y HN 1.354 nan 8.280 nan 0.000 0.463 131 S N 5.358 121.071 115.700 0.022 0.000 2.689 131 S HA 0.347 4.817 4.470 -0.000 0.000 0.274 131 S C 0.124 174.758 174.600 0.056 0.000 1.176 131 S CA -0.782 57.487 58.200 0.116 0.000 1.014 131 S CB 0.980 64.195 63.200 0.026 0.000 1.071 131 S HN 0.966 nan 8.310 nan 0.000 0.478 132 R N 2.487 123.124 120.500 0.228 0.000 2.091 132 R HA -0.072 4.268 4.340 -0.000 0.000 0.238 132 R C 1.775 178.115 176.300 0.067 0.000 1.136 132 R CA 1.935 58.147 56.100 0.188 0.000 0.959 132 R CB -0.453 29.964 30.300 0.194 0.000 0.856 132 R HN 0.583 nan 8.270 nan 0.000 0.437 133 V N 0.839 120.782 119.914 0.048 0.000 2.453 133 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 133 V C 2.426 178.500 176.094 -0.032 0.000 1.048 133 V CA 1.693 63.997 62.300 0.006 0.000 1.049 133 V CB -0.438 31.384 31.823 -0.002 0.000 0.672 133 V HN 0.295 nan 8.190 nan 0.000 0.457 134 V N -1.566 118.318 119.914 -0.049 0.000 2.427 134 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 134 V C 2.243 178.285 176.094 -0.086 0.000 1.051 134 V CA 1.636 63.887 62.300 -0.082 0.000 1.048 134 V CB -0.718 31.052 31.823 -0.088 0.000 0.666 134 V HN 0.447 nan 8.190 nan 0.000 0.456 135 L N -0.349 120.815 121.223 -0.097 0.000 1.990 135 L HA -0.183 4.157 4.340 -0.000 0.000 0.213 135 L C 3.226 180.075 176.870 -0.035 0.000 1.072 135 L CA 2.096 56.882 54.840 -0.090 0.000 0.755 135 L CB -0.385 41.605 42.059 -0.115 0.000 0.889 135 L HN 0.296 nan 8.230 nan 0.000 0.432 136 R N -0.692 119.795 120.500 -0.022 0.000 2.081 136 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 136 R C 2.099 178.382 176.300 -0.027 0.000 1.131 136 R CA 1.389 57.483 56.100 -0.010 0.000 0.960 136 R CB -1.022 29.277 30.300 -0.002 0.000 0.856 136 R HN 0.315 nan 8.270 nan 0.000 0.436 137 V N 1.997 121.876 119.914 -0.058 0.000 2.252 137 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 137 V C 2.549 178.585 176.094 -0.096 0.000 1.056 137 V CA 1.903 64.143 62.300 -0.099 0.000 1.022 137 V CB -0.548 31.180 31.823 -0.160 0.000 0.641 137 V HN 0.240 nan 8.190 nan 0.000 0.445 138 L N -0.450 120.725 121.223 -0.080 0.000 2.056 138 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 138 L C 2.587 179.528 176.870 0.119 0.000 1.078 138 L CA 1.925 56.754 54.840 -0.019 0.000 0.749 138 L CB -0.700 41.404 42.059 0.074 0.000 0.901 138 L HN 0.433 nan 8.230 nan 0.000 0.433 139 E N 0.666 120.906 120.200 0.066 0.000 2.118 139 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 139 E C 2.187 178.821 176.600 0.056 0.000 0.992 139 E CA 1.230 57.670 56.400 0.066 0.000 0.804 139 E CB 0.050 29.771 29.700 0.034 0.000 0.741 139 E HN 0.472 nan 8.360 nan 0.000 0.458 140 A N 0.788 123.625 122.820 0.028 0.000 1.968 140 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 140 A C 2.286 179.888 177.584 0.030 0.000 1.169 140 A CA 1.367 53.413 52.037 0.016 0.000 0.638 140 A CB -0.423 18.575 19.000 -0.003 0.000 0.812 140 A HN 0.387 nan 8.150 nan 0.000 0.446 141 A N 0.002 122.848 122.820 0.043 0.000 1.897 141 A HA 0.054 4.374 4.320 -0.000 0.000 0.215 141 A C 2.319 180.039 177.584 0.228 0.000 1.181 141 A CA 1.894 53.974 52.037 0.072 0.000 0.620 141 A CB -1.084 17.844 19.000 -0.121 0.000 0.821 141 A HN 1.117 nan 8.150 nan 0.000 0.443 142 V N -2.632 117.452 119.914 0.283 0.000 2.453 142 V HA 0.079 4.199 4.120 -0.000 0.000 0.247 142 V C 2.334 178.474 176.094 0.076 0.000 1.048 142 V CA 1.704 64.111 62.300 0.178 0.000 1.049 142 V CB -1.211 30.656 31.823 0.074 0.000 0.672 142 V HN 0.488 nan 8.190 nan 0.000 0.457 143 A N 0.059 122.914 122.820 0.058 0.000 2.239 143 A HA 0.570 4.890 4.320 -0.000 0.000 0.209 143 A C 1.966 179.558 177.584 0.013 0.000 1.171 143 A CA 1.117 53.169 52.037 0.024 0.000 0.768 143 A CB -0.656 18.353 19.000 0.016 0.000 0.790 143 A HN 1.125 nan 8.150 nan 0.000 0.478 144 A N -1.289 121.546 122.820 0.026 0.000 2.503 144 A HA 0.459 4.779 4.320 -0.000 0.000 0.263 144 A C 0.857 178.452 177.584 0.018 0.000 1.258 144 A CA 0.081 52.120 52.037 0.002 0.000 0.936 144 A CB 0.083 19.073 19.000 -0.016 0.000 1.070 144 A HN 0.166 nan 8.150 nan 0.000 0.522 145 K N -0.094 120.326 120.400 0.033 0.000 3.341 145 K HA -0.127 4.193 4.320 -0.000 0.000 0.305 145 K C -0.568 176.067 176.600 0.059 0.000 1.270 145 K CA 0.876 57.181 56.287 0.031 0.000 0.897 145 K CB -1.671 30.835 32.500 0.011 0.000 1.264 145 K HN 0.615 nan 8.250 nan 0.000 0.468 146 K N 1.363 121.834 120.400 0.118 0.000 2.298 146 K HA 0.190 4.510 4.320 -0.000 0.000 0.280 146 K C 0.371 177.113 176.600 0.236 0.000 1.032 146 K CA -0.232 56.164 56.287 0.182 0.000 0.958 146 K CB 0.674 33.304 32.500 0.216 0.000 0.978 146 K HN 0.073 nan 8.250 nan 0.000 0.472 147 R N 2.835 123.439 120.500 0.174 0.000 2.215 147 R HA 0.328 4.668 4.340 -0.000 0.000 0.336 147 R C -0.586 175.814 176.300 0.166 0.000 0.996 147 R CA -0.370 55.770 56.100 0.067 0.000 0.847 147 R CB 0.280 30.590 30.300 0.017 0.000 1.127 147 R HN 0.493 nan 8.270 nan 0.000 0.465 148 F N -1.278 118.657 119.950 -0.023 0.000 2.662 148 F HA 0.708 5.235 4.527 -0.000 0.000 0.312 148 F C -0.621 175.153 175.800 -0.044 0.000 1.113 148 F CA -1.261 56.724 58.000 -0.026 0.000 0.951 148 F CB 1.594 40.582 39.000 -0.020 0.000 1.344 148 F HN 0.246 nan 8.300 nan 0.000 0.462 149 S N 0.556 116.328 115.700 0.120 0.000 2.607 149 S HA 0.917 5.387 4.470 -0.000 0.000 0.303 149 S C -1.641 172.991 174.600 0.053 0.000 1.086 149 S CA -0.462 57.723 58.200 -0.025 0.000 0.995 149 S CB 1.740 64.894 63.200 -0.076 0.000 1.084 149 S HN 0.732 nan 8.310 nan 0.000 0.507 150 V N 3.004 122.868 119.914 -0.084 0.000 2.841 150 V HA 0.523 4.643 4.120 -0.000 0.000 0.310 150 V C -1.805 174.174 176.094 -0.192 0.000 1.090 150 V CA -0.632 61.645 62.300 -0.038 0.000 0.930 150 V CB 1.865 33.720 31.823 0.053 0.000 1.014 150 V HN 0.916 nan 8.190 nan 0.000 0.425 151 Y N 2.367 122.696 120.300 0.049 0.000 2.364 151 Y HA 0.761 5.311 4.550 -0.000 0.000 0.340 151 Y C -0.146 175.781 175.900 0.045 0.000 0.975 151 Y CA -0.731 57.396 58.100 0.045 0.000 1.089 151 Y CB 2.150 40.641 38.460 0.051 0.000 1.192 151 Y HN 0.413 nan 8.280 nan 0.000 0.454 152 V N 3.864 123.898 119.914 0.200 0.000 2.686 152 V HA 0.508 4.628 4.120 -0.000 0.000 0.306 152 V C -0.504 175.675 176.094 0.142 0.000 1.065 152 V CA -0.663 61.720 62.300 0.139 0.000 0.894 152 V CB 2.009 33.870 31.823 0.064 0.000 1.004 152 V HN 0.865 nan 8.190 nan 0.000 0.424 153 T N 2.255 116.907 114.554 0.163 0.000 2.926 153 T HA 0.217 4.567 4.350 -0.000 0.000 0.307 153 T C 1.086 175.845 174.700 0.097 0.000 1.059 153 T CA 0.374 62.572 62.100 0.163 0.000 1.122 153 T CB 0.964 70.011 68.868 0.299 0.000 0.972 153 T HN 0.952 nan 8.240 nan 0.000 0.545 154 E N 1.026 121.272 120.200 0.077 0.000 2.204 154 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 154 E C 0.626 177.241 176.600 0.023 0.000 0.989 154 E CA 0.514 56.942 56.400 0.047 0.000 0.824 154 E CB -0.266 29.457 29.700 0.040 0.000 0.756 154 E HN 0.649 nan 8.360 nan 0.000 0.477 155 S N 1.407 117.126 115.700 0.030 0.000 3.551 155 S HA -0.133 4.337 4.470 -0.000 0.000 0.547 155 S C -0.230 174.359 174.600 -0.018 0.000 0.699 155 S CA -0.044 58.148 58.200 -0.014 0.000 1.399 155 S CB -0.724 62.363 63.200 -0.188 0.000 0.922 155 S HN 0.406 nan 8.310 nan 0.000 0.818 156 Q N 3.592 123.384 119.800 -0.014 0.000 2.454 156 Q HA 0.192 4.532 4.340 -0.000 0.000 0.247 156 Q C -1.426 174.482 176.000 -0.152 0.000 1.028 156 Q CA -1.075 54.697 55.803 -0.052 0.000 0.910 156 Q CB 0.306 29.019 28.738 -0.041 0.000 1.276 156 Q HN 0.462 nan 8.270 nan 0.000 0.489 157 P HA 0.001 nan 4.420 nan 0.000 0.252 157 P C 0.081 177.385 177.300 0.006 0.000 1.211 157 P CA 0.440 63.486 63.100 -0.091 0.000 0.824 157 P CB 0.322 31.944 31.700 -0.130 0.000 1.077 158 D N 0.390 120.830 120.400 0.066 0.000 2.347 158 D HA -0.077 4.563 4.640 -0.000 0.000 0.215 158 D C 0.864 177.203 176.300 0.066 0.000 0.976 158 D CA 0.116 54.187 54.000 0.118 0.000 0.884 158 D CB -0.967 39.963 40.800 0.217 0.000 0.915 158 D HN 0.043 nan 8.370 nan 0.000 0.526 159 L N 0.577 121.824 121.223 0.040 0.000 3.717 159 L HA -0.263 4.077 4.340 -0.000 0.000 0.414 159 L C 1.292 178.192 176.870 0.050 0.000 1.228 159 L CA 0.425 55.285 54.840 0.035 0.000 0.918 159 L CB -2.337 39.741 42.059 0.031 0.000 1.865 159 L HN 0.253 nan 8.230 nan 0.000 0.922 160 S N -2.044 113.693 115.700 0.062 0.000 2.481 160 S HA -0.032 4.438 4.470 -0.000 0.000 0.231 160 S C 1.879 176.565 174.600 0.144 0.000 0.996 160 S CA 0.702 58.962 58.200 0.099 0.000 0.942 160 S CB 0.079 63.343 63.200 0.107 0.000 0.768 160 S HN 0.611 nan 8.310 nan 0.000 0.520 161 G N 1.864 110.704 108.800 0.066 0.000 2.443 161 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.219 161 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.219 161 G C 1.523 176.460 174.900 0.061 0.000 1.131 161 G CA 0.374 45.503 45.100 0.049 0.000 0.775 161 G HN 0.531 nan 8.290 nan 0.000 0.547 162 K N 0.193 120.629 120.400 0.060 0.000 2.057 162 K HA 0.009 4.329 4.320 -0.000 0.000 0.206 162 K C 1.644 178.280 176.600 0.060 0.000 1.050 162 K CA 0.396 56.710 56.287 0.046 0.000 0.935 162 K CB -0.051 32.471 32.500 0.036 0.000 0.715 162 K HN 0.238 nan 8.250 nan 0.000 0.439 166 K N 0.901 121.244 120.400 -0.095 0.000 2.097 166 K HA 0.068 4.388 4.320 -0.000 0.000 0.205 166 K C 2.183 178.603 176.600 -0.301 0.000 1.050 166 K CA 1.268 57.426 56.287 -0.216 0.000 0.938 166 K CB -0.191 32.212 32.500 -0.162 0.000 0.718 166 K HN 0.497 nan 8.250 nan 0.000 0.442 167 A N 1.411 124.160 122.820 -0.119 0.000 1.933 167 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 167 A C 2.079 179.627 177.584 -0.060 0.000 1.175 167 A CA 1.269 53.276 52.037 -0.049 0.000 0.628 167 A CB -0.564 18.436 19.000 -0.001 0.000 0.814 167 A HN 0.162 nan 8.150 nan 0.000 0.444 168 L N -1.118 120.052 121.223 -0.088 0.000 2.217 168 L HA -0.152 4.188 4.340 -0.000 0.000 0.211 168 L C 2.734 179.559 176.870 -0.075 0.000 1.107 168 L CA 0.919 55.720 54.840 -0.064 0.000 0.783 168 L CB -0.523 41.499 42.059 -0.062 0.000 0.919 168 L HN 0.675 nan 8.230 nan 0.000 0.442 169 C N -0.297 118.933 119.300 -0.117 0.000 2.446 169 C HA -0.189 4.271 4.460 -0.000 0.000 0.277 169 C C 2.588 177.565 174.990 -0.022 0.000 1.275 169 C CA 0.842 59.794 59.018 -0.109 0.000 1.727 169 C CB -0.914 26.726 27.740 -0.166 0.000 2.010 169 C HN 0.528 nan 8.230 nan 0.000 0.486 170 H N -0.337 118.720 119.070 -0.022 0.000 2.545 170 H HA 0.047 4.603 4.556 -0.000 0.000 0.282 170 H C 1.517 176.831 175.328 -0.024 0.000 1.020 170 H CA 0.771 56.809 56.048 -0.017 0.000 1.243 170 H CB 0.045 29.806 29.762 -0.003 0.000 1.377 170 H HN 0.458 nan 8.280 nan 0.000 0.581 171 L N -0.031 121.237 121.223 0.075 0.000 2.667 171 L HA 0.095 4.435 4.340 -0.000 0.000 0.232 171 L C -0.058 176.795 176.870 -0.027 0.000 1.138 171 L CA -0.106 54.747 54.840 0.023 0.000 0.921 171 L CB 0.001 42.069 42.059 0.014 0.000 1.180 171 L HN 0.282 nan 8.230 nan 0.000 0.487 172 N N -0.669 118.017 118.700 -0.024 0.000 2.740 172 N HA -0.156 4.584 4.740 -0.000 0.000 0.248 172 N C -0.633 174.798 175.510 -0.132 0.000 1.062 172 N CA 0.268 53.282 53.050 -0.061 0.000 0.704 172 N CB -1.076 37.381 38.487 -0.050 0.000 0.968 172 N HN 0.021 nan 8.380 nan 0.000 0.547 173 V N 0.496 120.315 119.914 -0.158 0.000 2.394 173 V HA 0.390 4.510 4.120 -0.000 0.000 0.282 173 V C -1.810 174.161 176.094 -0.205 0.000 1.031 173 V CA -1.526 60.614 62.300 -0.267 0.000 0.881 173 V CB 1.590 33.245 31.823 -0.280 0.000 0.982 173 V HN -0.038 nan 8.190 nan 0.000 0.451 174 P HA 0.195 nan 4.420 nan 0.000 0.267 174 P C -0.918 176.277 177.300 -0.174 0.000 1.209 174 P CA 0.344 63.342 63.100 -0.170 0.000 0.763 174 P CB 0.825 32.425 31.700 -0.166 0.000 0.816 175 V N 3.740 123.563 119.914 -0.151 0.000 2.808 175 V HA 0.523 4.643 4.120 -0.000 0.000 0.308 175 V C -1.014 174.997 176.094 -0.139 0.000 1.099 175 V CA -0.177 62.032 62.300 -0.152 0.000 0.920 175 V CB 2.561 34.324 31.823 -0.100 0.000 1.014 175 V HN 0.431 nan 8.190 nan 0.000 0.425 176 T N 5.639 120.087 114.554 -0.177 0.000 2.829 176 T HA 0.614 4.964 4.350 -0.000 0.000 0.280 176 T C -0.648 174.092 174.700 0.068 0.000 0.999 176 T CA -0.326 61.735 62.100 -0.064 0.000 0.983 176 T CB 1.634 70.453 68.868 -0.083 0.000 0.968 176 T HN 0.586 nan 8.240 nan 0.000 0.446 177 V N 4.210 124.171 119.914 0.078 0.000 2.481 177 V HA 0.685 4.805 4.120 -0.000 0.000 0.286 177 V C 0.072 176.240 176.094 0.123 0.000 1.042 177 V CA -0.518 61.839 62.300 0.095 0.000 0.928 177 V CB 1.429 33.284 31.823 0.053 0.000 0.986 177 V HN 0.781 nan 8.190 nan 0.000 0.462 178 V N 3.447 123.438 119.914 0.129 0.000 2.876 178 V HA 0.670 4.790 4.120 -0.000 0.000 0.312 178 V C -0.587 175.549 176.094 0.070 0.000 1.085 178 V CA -1.169 61.193 62.300 0.103 0.000 0.945 178 V CB 1.790 33.687 31.823 0.124 0.000 1.017 178 V HN 0.511 nan 8.190 nan 0.000 0.428 179 L N 2.922 124.165 121.223 0.034 0.000 2.499 179 L HA 0.223 4.563 4.340 -0.000 0.000 0.281 179 L C 1.721 178.614 176.870 0.039 0.000 1.234 179 L CA 0.737 55.591 54.840 0.024 0.000 0.839 179 L CB -0.193 41.861 42.059 -0.008 0.000 1.104 179 L HN 0.828 nan 8.230 nan 0.000 0.500 180 D N 1.839 122.268 120.400 0.048 0.000 2.178 180 D HA -0.157 4.483 4.640 -0.000 0.000 0.201 180 D C 1.516 177.831 176.300 0.026 0.000 0.980 180 D CA 1.542 55.580 54.000 0.063 0.000 0.842 180 D CB 0.223 41.067 40.800 0.074 0.000 0.948 180 D HN 0.685 nan 8.370 nan 0.000 0.472 181 A N 0.786 123.610 122.820 0.006 0.000 2.239 181 A HA 0.216 4.536 4.320 -0.000 0.000 0.209 181 A C 2.033 179.607 177.584 -0.016 0.000 1.171 181 A CA 0.977 53.007 52.037 -0.010 0.000 0.768 181 A CB -0.085 18.901 19.000 -0.023 0.000 0.790 181 A HN 0.218 nan 8.150 nan 0.000 0.478 182 A N -0.986 121.829 122.820 -0.007 0.000 2.348 182 A HA 0.414 4.734 4.320 -0.000 0.000 0.224 182 A C 1.712 179.342 177.584 0.077 0.000 1.227 182 A CA 0.568 52.608 52.037 0.005 0.000 0.885 182 A CB -0.238 18.737 19.000 -0.043 0.000 0.933 182 A HN 0.200 nan 8.150 nan 0.000 0.506 183 V N 0.258 120.196 119.914 0.041 0.000 2.255 183 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 183 V C 2.891 178.999 176.094 0.023 0.000 1.051 183 V CA 2.336 64.651 62.300 0.024 0.000 1.018 183 V CB -1.320 30.504 31.823 0.002 0.000 0.641 183 V HN 0.558 nan 8.190 nan 0.000 0.445 184 G N -1.499 107.317 108.800 0.027 0.000 2.469 184 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.220 184 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.220 184 G C 1.565 176.492 174.900 0.045 0.000 1.136 184 G CA 1.420 46.532 45.100 0.021 0.000 0.759 184 G HN 0.635 nan 8.290 nan 0.000 0.562 185 Y N 0.257 120.519 120.300 -0.063 0.000 2.263 185 Y HA 0.230 4.780 4.550 -0.000 0.000 0.292 185 Y C 1.432 177.269 175.900 -0.105 0.000 1.130 185 Y CA 0.133 58.191 58.100 -0.070 0.000 1.179 185 Y CB -0.054 38.370 38.460 -0.060 0.000 0.998 185 Y HN 0.168 nan 8.280 nan 0.000 0.532 189 K N 1.258 121.582 120.400 -0.127 0.000 2.365 189 K HA 0.320 4.640 4.320 -0.000 0.000 0.197 189 K C 0.757 177.376 176.600 0.032 0.000 1.042 189 K CA 0.691 56.942 56.287 -0.061 0.000 0.987 189 K CB 0.736 33.166 32.500 -0.116 0.000 0.779 189 K HN 0.205 nan 8.250 nan 0.000 0.484 190 A N 1.017 123.845 122.820 0.013 0.000 2.282 190 A HA 0.180 4.500 4.320 -0.000 0.000 0.319 190 A C 0.053 177.665 177.584 0.046 0.000 1.121 190 A CA -0.570 51.511 52.037 0.074 0.000 0.836 190 A CB 0.660 19.706 19.000 0.075 0.000 1.146 190 A HN 0.010 nan 8.150 nan 0.000 0.494 191 D N -0.710 119.726 120.400 0.061 0.000 2.324 191 D HA 0.192 4.832 4.640 -0.000 0.000 0.212 191 D C 0.411 176.731 176.300 0.034 0.000 0.984 191 D CA 1.252 55.280 54.000 0.046 0.000 0.885 191 D CB 0.247 41.081 40.800 0.058 0.000 0.996 191 D HN 0.586 nan 8.370 nan 0.000 0.505 192 L N -2.905 118.338 121.223 0.034 0.000 2.838 192 L HA 0.565 4.905 4.340 -0.000 0.000 0.266 192 L C -1.565 175.294 176.870 -0.019 0.000 1.040 192 L CA -1.014 53.822 54.840 -0.006 0.000 0.906 192 L CB 2.215 44.294 42.059 0.032 0.000 1.501 192 L HN -0.421 nan 8.230 nan 0.000 0.407 193 V N 1.904 121.761 119.914 -0.095 0.000 2.555 193 V HA 0.595 4.715 4.120 -0.000 0.000 0.302 193 V C -0.187 175.746 176.094 -0.269 0.000 1.038 193 V CA -0.233 61.976 62.300 -0.153 0.000 0.887 193 V CB 1.797 33.534 31.823 -0.144 0.000 0.991 193 V HN 0.554 nan 8.190 nan 0.000 0.434 194 I N 4.500 124.943 120.570 -0.212 0.000 2.465 194 I HA 0.718 4.888 4.170 -0.000 0.000 0.291 194 I C -0.845 175.136 176.117 -0.227 0.000 1.014 194 I CA -0.717 60.468 61.300 -0.192 0.000 1.093 194 I CB 2.180 40.111 38.000 -0.114 0.000 1.267 194 I HN 0.299 nan 8.210 nan 0.000 0.431 195 V N 3.540 123.307 119.914 -0.246 0.000 3.147 195 V HA 0.653 4.773 4.120 -0.000 0.000 0.306 195 V C 0.262 176.327 176.094 -0.048 0.000 1.209 195 V CA -0.546 61.670 62.300 -0.140 0.000 1.023 195 V CB 2.316 34.029 31.823 -0.183 0.000 1.059 195 V HN 0.869 nan 8.190 nan 0.000 0.435 196 G N 0.605 109.413 108.800 0.014 0.000 2.537 196 G HA2 0.795 4.755 3.960 -0.000 0.000 0.297 196 G HA3 0.795 4.755 3.960 -0.000 0.000 0.297 196 G C -0.678 174.261 174.900 0.064 0.000 1.310 196 G CA -0.006 45.116 45.100 0.036 0.000 1.027 196 G HN 1.354 nan 8.290 nan 0.000 0.505 197 A N -1.163 121.692 122.820 0.059 0.000 2.455 197 A HA 0.645 4.965 4.320 -0.000 0.000 0.300 197 A C 0.175 177.796 177.584 0.062 0.000 1.040 197 A CA -0.415 51.660 52.037 0.063 0.000 0.697 197 A CB 1.756 20.780 19.000 0.039 0.000 1.265 197 A HN 0.631 nan 8.150 nan 0.000 0.407 198 E N 1.063 121.306 120.200 0.072 0.000 2.299 198 E HA 0.245 4.595 4.350 -0.000 0.000 0.193 198 E C 0.735 177.356 176.600 0.035 0.000 0.998 198 E CA 0.826 57.269 56.400 0.071 0.000 0.851 198 E CB 0.447 30.195 29.700 0.080 0.000 0.795 198 E HN 0.872 nan 8.360 nan 0.000 0.492 199 G N 0.092 108.899 108.800 0.011 0.000 2.728 199 G HA2 0.346 4.306 3.960 -0.000 0.000 0.294 199 G HA3 0.346 4.306 3.960 -0.000 0.000 0.294 199 G C -1.372 173.506 174.900 -0.037 0.000 1.398 199 G CA -0.639 44.449 45.100 -0.021 0.000 1.183 199 G HN -0.041 nan 8.290 nan 0.000 0.578 200 V N 2.850 122.723 119.914 -0.068 0.000 2.385 200 V HA 0.343 4.463 4.120 -0.000 0.000 0.269 200 V C 0.766 176.723 176.094 -0.228 0.000 1.043 200 V CA -0.581 61.600 62.300 -0.198 0.000 0.906 200 V CB 1.071 32.638 31.823 -0.426 0.000 0.995 200 V HN 0.586 nan 8.190 nan 0.000 0.467 201 V N 4.243 124.063 119.914 -0.156 0.000 3.083 201 V HA 0.119 4.239 4.120 -0.000 0.000 0.306 201 V C 1.538 177.543 176.094 -0.150 0.000 1.077 201 V CA 0.060 62.285 62.300 -0.126 0.000 1.073 201 V CB 1.465 33.236 31.823 -0.086 0.000 1.081 201 V HN 0.990 nan 8.190 nan 0.000 0.474 202 E N 1.950 122.111 120.200 -0.065 0.000 2.219 202 E HA -0.222 4.128 4.350 -0.000 0.000 0.198 202 E C 1.276 177.902 176.600 0.045 0.000 0.998 202 E CA 1.499 57.922 56.400 0.038 0.000 0.818 202 E CB -0.009 29.840 29.700 0.249 0.000 0.741 202 E HN 0.809 nan 8.360 nan 0.000 0.477 203 N N -1.205 117.429 118.700 -0.111 0.000 2.280 203 N HA 0.044 4.784 4.740 -0.000 0.000 0.192 203 N C 1.012 176.470 175.510 -0.087 0.000 1.109 203 N CA 0.843 53.842 53.050 -0.086 0.000 0.855 203 N CB 0.860 39.134 38.487 -0.355 0.000 0.974 203 N HN 0.138 nan 8.380 nan 0.000 0.482 204 G N -1.571 107.153 108.800 -0.126 0.000 2.194 204 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.236 204 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.236 204 G C 0.444 175.275 174.900 -0.116 0.000 0.987 204 G CA -0.010 45.005 45.100 -0.142 0.000 0.635 204 G HN 0.768 nan 8.290 nan 0.000 0.520 205 G N -0.102 108.658 108.800 -0.067 0.000 2.611 205 G HA2 0.724 4.684 3.960 -0.000 0.000 0.273 205 G HA3 0.724 4.684 3.960 -0.000 0.000 0.273 205 G C 0.138 175.034 174.900 -0.007 0.000 1.305 205 G CA -0.011 45.066 45.100 -0.039 0.000 1.010 205 G HN 1.600 nan 8.290 nan 0.000 0.509 206 I N -3.028 117.541 120.570 -0.001 0.000 2.827 206 I HA 0.578 4.748 4.170 -0.000 0.000 0.298 206 I C -1.039 175.139 176.117 0.101 0.000 1.235 206 I CA -1.205 60.118 61.300 0.038 0.000 1.021 206 I CB 2.408 40.423 38.000 0.025 0.000 1.259 206 I HN 0.286 nan 8.210 nan 0.000 0.427 207 I N 4.274 124.894 120.570 0.084 0.000 2.353 207 I HA 0.450 4.620 4.170 -0.000 0.000 0.293 207 I C -0.204 175.964 176.117 0.086 0.000 0.992 207 I CA -0.143 61.212 61.300 0.092 0.000 1.268 207 I CB 1.236 39.254 38.000 0.030 0.000 1.387 207 I HN 0.703 nan 8.210 nan 0.000 0.478 208 N N 3.757 122.525 118.700 0.113 0.000 2.823 208 N HA 0.172 4.912 4.740 -0.000 0.000 0.251 208 N C -1.065 174.552 175.510 0.179 0.000 1.392 208 N CA -0.893 52.243 53.050 0.142 0.000 0.864 208 N CB 1.918 40.499 38.487 0.156 0.000 1.481 208 N HN 0.344 nan 8.380 nan 0.000 0.508 209 K N 1.807 122.335 120.400 0.213 0.000 2.548 209 K HA -0.081 4.239 4.320 -0.000 0.000 0.277 209 K C -0.043 176.710 176.600 0.255 0.000 1.001 209 K CA 0.016 56.447 56.287 0.239 0.000 1.102 209 K CB -0.205 32.406 32.500 0.185 0.000 0.848 209 K HN 0.414 nan 8.250 nan 0.000 0.487 210 I N 4.536 125.210 120.570 0.175 0.000 2.906 210 I HA 0.096 4.266 4.170 -0.000 0.000 0.301 210 I C 1.297 177.525 176.117 0.185 0.000 1.221 210 I CA 2.240 63.604 61.300 0.107 0.000 1.435 210 I CB -0.077 37.921 38.000 -0.004 0.000 1.345 210 I HN 0.851 nan 8.210 nan 0.000 0.558 211 G N 3.588 112.410 108.800 0.038 0.000 2.284 211 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.201 211 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.201 211 G C 0.921 175.590 174.900 -0.384 0.000 0.998 211 G CA 0.241 45.246 45.100 -0.159 0.000 0.651 211 G HN 0.627 nan 8.290 nan 0.000 0.489 212 T N 0.854 115.296 114.554 -0.186 0.000 2.788 212 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 212 T C 2.002 176.644 174.700 -0.096 0.000 1.044 212 T CA 1.876 63.928 62.100 -0.080 0.000 1.139 212 T CB -0.283 68.655 68.868 0.117 0.000 0.867 212 T HN 0.482 nan 8.240 nan 0.000 0.454 213 N N 0.805 119.432 118.700 -0.121 0.000 2.043 213 N HA -0.101 4.639 4.740 -0.000 0.000 0.193 213 N C 1.074 176.474 175.510 -0.182 0.000 1.037 213 N CA 1.195 54.138 53.050 -0.178 0.000 0.851 213 N CB -0.187 38.220 38.487 -0.134 0.000 1.027 213 N HN 0.467 nan 8.380 nan 0.000 0.422 217 V N 0.438 120.210 119.914 -0.238 0.000 2.343 217 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 217 V C 2.447 178.473 176.094 -0.113 0.000 1.051 217 V CA 2.452 64.651 62.300 -0.168 0.000 1.036 217 V CB -0.910 30.831 31.823 -0.137 0.000 0.654 217 V HN 0.746 nan 8.190 nan 0.000 0.451 218 C N 0.127 119.375 119.300 -0.087 0.000 2.432 218 C HA 0.066 4.526 4.460 -0.000 0.000 0.282 218 C C 2.975 177.938 174.990 -0.045 0.000 1.388 218 C CA 0.476 59.460 59.018 -0.056 0.000 1.777 218 C CB -1.320 26.396 27.740 -0.039 0.000 1.882 218 C HN 0.625 nan 8.230 nan 0.000 0.520 219 A N 0.715 123.511 122.820 -0.040 0.000 1.872 219 A HA -0.140 4.180 4.320 -0.000 0.000 0.214 219 A C 2.098 179.656 177.584 -0.043 0.000 1.187 219 A CA 1.858 53.889 52.037 -0.010 0.000 0.614 219 A CB -0.445 18.599 19.000 0.074 0.000 0.826 219 A HN 0.456 nan 8.150 nan 0.000 0.442 220 K N 0.362 120.712 120.400 -0.083 0.000 2.026 220 K HA 0.001 4.321 4.320 -0.000 0.000 0.208 220 K C 1.964 178.526 176.600 -0.063 0.000 1.048 220 K CA 1.617 57.853 56.287 -0.084 0.000 0.929 220 K CB -0.621 31.808 32.500 -0.118 0.000 0.713 220 K HN 0.322 nan 8.250 nan 0.000 0.439 221 A N 0.287 123.070 122.820 -0.062 0.000 2.024 221 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 221 A C 1.553 179.113 177.584 -0.040 0.000 1.164 221 A CA 1.757 53.765 52.037 -0.050 0.000 0.643 221 A CB -0.322 18.648 19.000 -0.049 0.000 0.806 221 A HN 0.535 nan 8.150 nan 0.000 0.451 222 Q N -1.512 118.265 119.800 -0.039 0.000 2.179 222 Q HA 0.115 4.455 4.340 -0.000 0.000 0.213 222 Q C -0.773 175.210 176.000 -0.029 0.000 0.833 222 Q CA -0.238 55.545 55.803 -0.033 0.000 0.990 222 Q CB 0.375 29.091 28.738 -0.035 0.000 1.132 222 Q HN 0.678 nan 8.270 nan 0.000 0.493 223 N N 1.987 120.668 118.700 -0.031 0.000 2.705 223 N HA -0.146 4.594 4.740 -0.000 0.000 0.255 223 N C -1.329 174.166 175.510 -0.025 0.000 1.008 223 N CA 0.884 53.917 53.050 -0.028 0.000 0.742 223 N CB -0.470 38.004 38.487 -0.021 0.000 0.906 223 N HN 0.084 nan 8.380 nan 0.000 0.541 224 K N 0.649 121.033 120.400 -0.027 0.000 2.185 224 K HA 0.394 4.714 4.320 -0.000 0.000 0.269 224 K C -2.257 174.307 176.600 -0.060 0.000 0.987 224 K CA -1.758 54.512 56.287 -0.029 0.000 0.865 224 K CB 1.039 33.530 32.500 -0.014 0.000 1.090 224 K HN 0.061 nan 8.250 nan 0.000 0.450 225 P HA 0.049 nan 4.420 nan 0.000 0.268 225 P C -0.759 176.317 177.300 -0.372 0.000 1.204 225 P CA -0.109 62.809 63.100 -0.303 0.000 0.768 225 P CB 0.295 31.728 31.700 -0.446 0.000 0.842 226 F N 4.567 124.245 119.950 -0.454 0.000 2.347 226 F HA 0.390 4.917 4.527 -0.000 0.000 0.366 226 F C -0.929 174.703 175.800 -0.281 0.000 1.107 226 F CA -0.731 57.092 58.000 -0.296 0.000 1.058 226 F CB 0.558 39.457 39.000 -0.168 0.000 1.236 226 F HN 0.178 nan 8.300 nan 0.000 0.456 227 Y N 4.121 124.305 120.300 -0.192 0.000 2.419 227 Y HA 0.683 5.233 4.550 -0.000 0.000 0.328 227 Y C -0.478 175.316 175.900 -0.177 0.000 1.162 227 Y CA -1.363 56.709 58.100 -0.046 0.000 1.174 227 Y CB 1.667 40.191 38.460 0.106 0.000 1.228 227 Y HN 0.240 nan 8.280 nan 0.000 0.473 228 V N 2.843 122.885 119.914 0.213 0.000 2.638 228 V HA 0.595 4.715 4.120 -0.000 0.000 0.306 228 V C -1.042 175.152 176.094 0.166 0.000 1.052 228 V CA -1.013 61.348 62.300 0.101 0.000 0.885 228 V CB 1.992 33.881 31.823 0.110 0.000 0.999 228 V HN 0.566 nan 8.190 nan 0.000 0.424 229 V N 1.754 121.718 119.914 0.083 0.000 2.444 229 V HA 1.057 5.177 4.120 -0.000 0.000 0.294 229 V C -0.191 175.917 176.094 0.024 0.000 1.022 229 V CA -0.542 61.802 62.300 0.072 0.000 0.850 229 V CB 1.118 32.939 31.823 -0.003 0.000 0.992 229 V HN 1.277 nan 8.190 nan 0.000 0.426 230 A N 3.214 126.042 122.820 0.014 0.000 2.604 230 A HA 0.834 5.154 4.320 -0.000 0.000 0.295 230 A C -0.827 176.685 177.584 -0.120 0.000 1.067 230 A CA -0.805 51.206 52.037 -0.044 0.000 0.683 230 A CB 1.533 20.529 19.000 -0.007 0.000 1.281 230 A HN 0.900 nan 8.150 nan 0.000 0.407 231 E N 0.611 120.612 120.200 -0.332 0.000 2.366 231 E HA 0.345 4.695 4.350 -0.000 0.000 0.266 231 E C 1.266 177.556 176.600 -0.517 0.000 1.051 231 E CA 0.415 56.494 56.400 -0.535 0.000 0.884 231 E CB 0.893 29.958 29.700 -1.058 0.000 1.006 231 E HN 0.707 nan 8.360 nan 0.000 0.417 232 S N 1.664 117.104 115.700 -0.434 0.000 2.469 232 S HA -0.197 4.273 4.470 -0.000 0.000 0.238 232 S C 1.545 175.968 174.600 -0.295 0.000 0.998 232 S CA 0.818 58.681 58.200 -0.561 0.000 0.957 232 S CB -0.606 62.200 63.200 -0.656 0.000 0.764 232 S HN 0.608 nan 8.310 nan 0.000 0.514 233 F N 1.085 120.996 119.950 -0.065 0.000 2.699 233 F HA 0.413 4.940 4.527 -0.000 0.000 0.298 233 F C 1.548 177.429 175.800 0.134 0.000 1.154 233 F CA -0.237 57.797 58.000 0.058 0.000 1.457 233 F CB -0.605 38.446 39.000 0.085 0.000 1.106 233 F HN 0.082 nan 8.300 nan 0.000 0.585 234 K N -0.207 120.258 120.400 0.107 0.000 2.404 234 K HA 0.079 4.398 4.320 -0.000 0.000 0.194 234 K C -0.364 176.405 176.600 0.281 0.000 1.023 234 K CA -0.244 56.161 56.287 0.197 0.000 1.094 234 K CB -0.107 32.405 32.500 0.019 0.000 0.841 234 K HN 0.065 nan 8.250 nan 0.000 0.523 235 F N 1.381 121.335 119.950 0.006 0.000 2.494 235 F HA 0.029 4.556 4.527 -0.000 0.000 0.369 235 F C 0.477 176.296 175.800 0.032 0.000 1.098 235 F CA -0.662 57.333 58.000 -0.008 0.000 1.154 235 F CB 0.143 39.116 39.000 -0.045 0.000 1.103 235 F HN -0.290 nan 8.300 nan 0.000 0.549 236 V N 5.724 125.712 119.914 0.125 0.000 2.732 236 V HA 0.495 4.615 4.120 -0.000 0.000 0.310 236 V C 0.252 176.405 176.094 0.098 0.000 1.053 236 V CA -1.054 61.308 62.300 0.102 0.000 0.957 236 V CB 1.623 33.450 31.823 0.005 0.000 1.018 236 V HN 0.481 nan 8.190 nan 0.000 0.452 237 R N 6.083 126.665 120.500 0.138 0.000 3.268 237 R HA 0.441 4.781 4.340 -0.000 0.000 0.217 237 R C -1.211 175.164 176.300 0.125 0.000 1.568 237 R CA 0.163 56.353 56.100 0.150 0.000 1.322 237 R CB -0.940 29.470 30.300 0.183 0.000 1.280 237 R HN 0.502 nan 8.270 nan 0.000 0.667 238 L N 1.130 122.414 121.223 0.101 0.000 2.472 238 L HA 0.433 4.773 4.340 -0.000 0.000 0.260 238 L C -0.731 176.200 176.870 0.102 0.000 0.963 238 L CA -0.843 54.053 54.840 0.093 0.000 0.829 238 L CB 2.257 44.342 42.059 0.042 0.000 1.348 238 L HN 0.194 nan 8.230 nan 0.000 0.408 239 F N 4.611 124.538 119.950 -0.039 0.000 2.523 239 F HA 0.431 4.958 4.527 -0.000 0.000 0.322 239 F C -2.108 173.618 175.800 -0.124 0.000 1.361 239 F CA -1.598 56.363 58.000 -0.064 0.000 1.151 239 F CB 0.794 39.776 39.000 -0.030 0.000 1.391 239 F HN 0.152 nan 8.300 nan 0.000 0.566 240 P HA 0.224 nan 4.420 nan 0.000 0.277 240 P C 0.063 176.961 177.300 -0.669 0.000 1.240 240 P CA -0.180 62.625 63.100 -0.492 0.000 0.798 240 P CB 2.459 33.764 31.700 -0.658 0.000 0.979 241 L N 0.930 121.932 121.223 -0.369 0.000 2.781 241 L HA 0.181 4.521 4.340 -0.000 0.000 0.245 241 L C 0.337 177.203 176.870 -0.006 0.000 1.118 241 L CA 0.194 54.937 54.840 -0.161 0.000 0.918 241 L CB -0.076 41.980 42.059 -0.005 0.000 1.246 241 L HN 0.541 nan 8.230 nan 0.000 0.526 242 N N -4.156 114.492 118.700 -0.086 0.000 2.927 242 N HA 0.105 4.845 4.740 -0.000 0.000 0.248 242 N C 0.002 175.529 175.510 0.029 0.000 1.443 242 N CA -0.748 52.345 53.050 0.072 0.000 0.870 242 N CB 0.462 38.979 38.487 0.049 0.000 1.444 242 N HN -0.340 nan 8.380 nan 0.000 0.519 243 Q N 0.094 119.959 119.800 0.109 0.000 2.133 243 Q HA -0.275 4.065 4.340 -0.000 0.000 0.208 243 Q C 1.363 177.385 176.000 0.036 0.000 0.991 243 Q CA 1.994 57.848 55.803 0.085 0.000 0.867 243 Q CB -0.522 28.261 28.738 0.076 0.000 0.911 243 Q HN 0.862 nan 8.270 nan 0.000 0.417 244 Q N 0.233 120.051 119.800 0.030 0.000 2.226 244 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 244 Q C 1.014 177.024 176.000 0.015 0.000 0.975 244 Q CA 1.093 56.914 55.803 0.030 0.000 0.866 244 Q CB 0.172 28.927 28.738 0.029 0.000 0.915 244 Q HN 0.335 nan 8.270 nan 0.000 0.440 245 D N -0.232 120.154 120.400 -0.023 0.000 2.219 245 D HA -0.062 4.578 4.640 -0.000 0.000 0.205 245 D C 0.149 176.435 176.300 -0.024 0.000 0.970 245 D CA 0.363 54.339 54.000 -0.041 0.000 0.851 245 D CB 0.152 40.883 40.800 -0.114 0.000 0.943 245 D HN 0.062 nan 8.370 nan 0.000 0.488 246 V N 3.018 122.921 119.914 -0.018 0.000 2.521 246 V HA 0.060 4.180 4.120 -0.000 0.000 0.286 246 V C -2.006 174.151 176.094 0.104 0.000 1.034 246 V CA -1.148 61.187 62.300 0.058 0.000 1.045 246 V CB 0.809 32.675 31.823 0.071 0.000 0.974 246 V HN -0.071 nan 8.190 nan 0.000 0.480 247 P HA 0.092 nan 4.420 nan 0.000 0.268 247 P C 0.430 177.728 177.300 -0.002 0.000 1.204 247 P CA -0.088 63.037 63.100 0.041 0.000 0.768 247 P CB 0.498 32.174 31.700 -0.040 0.000 0.842 248 D N 2.776 123.197 120.400 0.035 0.000 2.221 248 D HA -0.167 4.473 4.640 -0.000 0.000 0.204 248 D C 1.425 177.757 176.300 0.054 0.000 0.982 248 D CA 1.308 55.402 54.000 0.156 0.000 0.857 248 D CB 0.008 41.005 40.800 0.328 0.000 0.934 248 D HN 0.464 nan 8.370 nan 0.000 0.475 249 K N -0.099 120.181 120.400 -0.200 0.000 2.107 249 K HA -0.193 4.127 4.320 -0.000 0.000 0.211 249 K C 2.006 178.432 176.600 -0.290 0.000 1.049 249 K CA 1.364 57.429 56.287 -0.370 0.000 0.927 249 K CB -0.296 31.701 32.500 -0.840 0.000 0.714 249 K HN 0.278 nan 8.250 nan 0.000 0.452 250 F N 0.374 120.352 119.950 0.047 0.000 2.569 250 F HA 0.047 4.574 4.527 -0.000 0.000 0.295 250 F C 1.999 177.793 175.800 -0.010 0.000 1.115 250 F CA 0.215 58.231 58.000 0.026 0.000 1.450 250 F CB 0.114 39.133 39.000 0.031 0.000 1.107 250 F HN -0.130 nan 8.300 nan 0.000 0.563 251 K N -0.472 119.932 120.400 0.006 0.000 2.167 251 K HA 0.011 4.331 4.320 -0.000 0.000 0.203 251 K C -0.376 176.020 176.600 -0.340 0.000 1.052 251 K CA 0.899 57.014 56.287 -0.286 0.000 0.956 251 K CB 0.053 32.101 32.500 -0.753 0.000 0.735 251 K HN 0.206 nan 8.250 nan 0.000 0.451 266 L N 3.284 124.506 121.223 -0.002 0.000 2.410 266 L HA 0.492 4.832 4.340 -0.000 0.000 0.273 266 L C -0.463 176.404 176.870 -0.004 0.000 1.144 266 L CA 0.822 55.661 54.840 -0.002 0.000 0.863 266 L CB 0.097 42.158 42.059 0.003 0.000 1.140 266 L HN 0.416 nan 8.230 nan 0.000 0.463 267 K N 4.059 124.452 120.400 -0.012 0.000 2.439 267 K HA 0.686 5.006 4.320 -0.000 0.000 0.260 267 K C -1.290 175.285 176.600 -0.041 0.000 1.032 267 K CA -0.903 55.372 56.287 -0.020 0.000 0.882 267 K CB 2.071 34.556 32.500 -0.025 0.000 1.420 267 K HN 0.499 nan 8.250 nan 0.000 0.455 268 E N 0.925 121.082 120.200 -0.071 0.000 2.314 268 E HA 0.253 4.603 4.350 -0.000 0.000 0.272 268 E C -1.391 175.042 176.600 -0.277 0.000 0.884 268 E CA -0.712 55.576 56.400 -0.187 0.000 0.753 268 E CB 2.745 32.359 29.700 -0.143 0.000 1.213 268 E HN 0.380 nan 8.360 nan 0.000 0.432 269 E N 1.648 121.613 120.200 -0.391 0.000 2.191 269 E HA 0.263 4.613 4.350 -0.000 0.000 0.263 269 E C -1.008 175.369 176.600 -0.370 0.000 0.881 269 E CA -0.583 55.679 56.400 -0.230 0.000 0.757 269 E CB 1.089 30.752 29.700 -0.063 0.000 1.147 269 E HN 0.412 nan 8.360 nan 0.000 0.414 270 H N 2.703 121.865 119.070 0.153 0.000 2.355 270 H HA 0.256 4.812 4.556 -0.000 0.000 0.232 270 H C -2.354 173.008 175.328 0.058 0.000 1.422 270 H CA -2.048 54.036 56.048 0.061 0.000 1.261 270 H CB 0.019 29.816 29.762 0.059 0.000 1.595 270 H HN 0.259 nan 8.280 nan 0.000 0.529 271 P HA -0.058 nan 4.420 nan 0.000 0.269 271 P C 0.385 177.620 177.300 -0.108 0.000 1.209 271 P CA -0.037 63.019 63.100 -0.073 0.000 0.776 271 P CB 0.973 32.623 31.700 -0.083 0.000 0.876 272 W N 1.866 123.138 121.300 -0.046 0.000 2.812 272 W HA 0.163 4.823 4.660 -0.000 0.000 0.263 272 W C 0.404 176.947 176.519 0.040 0.000 1.284 272 W CA 0.413 57.774 57.345 0.027 0.000 1.430 272 W CB 0.360 29.843 29.460 0.038 0.000 1.088 272 W HN 0.138 nan 8.180 nan 0.000 0.623 273 V N -1.021 119.004 119.914 0.184 0.000 3.114 273 V HA 0.714 4.834 4.120 -0.000 0.000 0.308 273 V C -1.025 175.123 176.094 0.091 0.000 1.168 273 V CA -1.066 61.325 62.300 0.152 0.000 1.015 273 V CB 1.870 33.792 31.823 0.165 0.000 1.050 273 V HN -0.032 nan 8.190 nan 0.000 0.433 274 D N 0.803 121.259 120.400 0.094 0.000 2.614 274 D HA 0.542 5.182 4.640 -0.000 0.000 0.264 274 D C -1.207 175.168 176.300 0.126 0.000 1.092 274 D CA -0.678 53.372 54.000 0.084 0.000 1.071 274 D CB 1.728 42.551 40.800 0.039 0.000 1.443 274 D HN 0.877 nan 8.370 nan 0.000 0.528 275 Y N -0.508 119.779 120.300 -0.023 0.000 2.377 275 Y HA 0.590 5.140 4.550 -0.000 0.000 0.339 275 Y C -1.073 174.783 175.900 -0.073 0.000 1.011 275 Y CA -0.554 57.520 58.100 -0.045 0.000 1.093 275 Y CB 2.206 40.635 38.460 -0.052 0.000 1.201 275 Y HN 0.366 nan 8.280 nan 0.000 0.455 276 T N 6.516 120.653 114.554 -0.695 0.000 2.821 276 T HA 0.660 5.010 4.350 -0.000 0.000 0.307 276 T C -0.037 174.049 174.700 -1.024 0.000 1.034 276 T CA -0.419 61.250 62.100 -0.719 0.000 0.953 276 T CB 0.436 69.054 68.868 -0.416 0.000 0.968 276 T HN 0.930 nan 8.240 nan 0.000 0.462 277 A N 5.693 127.898 122.820 -1.026 0.000 2.547 277 A HA 0.291 4.611 4.320 -0.000 0.000 0.233 277 A C -0.548 176.815 177.584 -0.368 0.000 1.067 277 A CA -0.877 50.772 52.037 -0.647 0.000 0.763 277 A CB 0.002 18.815 19.000 -0.311 0.000 1.007 277 A HN 0.543 nan 8.150 nan 0.000 0.506 278 P HA -0.153 nan 4.420 nan 0.000 0.221 278 P C 1.376 178.595 177.300 -0.135 0.000 1.150 278 P CA 1.728 64.741 63.100 -0.145 0.000 0.800 278 P CB -0.172 31.474 31.700 -0.091 0.000 0.787 279 S N 0.058 115.677 115.700 -0.134 0.000 2.442 279 S HA -0.090 4.380 4.470 -0.000 0.000 0.236 279 S C 1.856 176.366 174.600 -0.150 0.000 1.007 279 S CA 0.848 58.979 58.200 -0.115 0.000 0.965 279 S CB -1.530 61.612 63.200 -0.097 0.000 0.773 279 S HN 0.149 nan 8.310 nan 0.000 0.504 280 L N 0.480 121.567 121.223 -0.226 0.000 2.592 280 L HA 0.457 4.797 4.340 -0.000 0.000 0.227 280 L C 0.037 176.708 176.870 -0.333 0.000 1.127 280 L CA 0.044 54.698 54.840 -0.310 0.000 0.884 280 L CB -0.181 41.613 42.059 -0.441 0.000 1.065 280 L HN 0.276 nan 8.230 nan 0.000 0.457 281 I N -1.100 119.363 120.570 -0.178 0.000 2.404 281 I HA 0.161 4.331 4.170 -0.000 0.000 0.293 281 I C 0.998 177.127 176.117 0.020 0.000 0.992 281 I CA -0.159 61.134 61.300 -0.012 0.000 1.149 281 I CB 2.095 40.102 38.000 0.012 0.000 1.315 281 I HN -0.107 nan 8.210 nan 0.000 0.446 282 T N 5.568 120.168 114.554 0.077 0.000 2.814 282 T HA 0.287 4.637 4.350 -0.000 0.000 0.254 282 T C 0.437 175.182 174.700 0.076 0.000 1.037 282 T CA 0.806 62.937 62.100 0.052 0.000 1.143 282 T CB 0.170 69.024 68.868 -0.023 0.000 0.866 282 T HN 0.314 nan 8.240 nan 0.000 0.431 283 L N 0.382 121.685 121.223 0.134 0.000 2.466 283 L HA 0.549 4.889 4.340 -0.000 0.000 0.258 283 L C -1.796 174.947 176.870 -0.213 0.000 0.973 283 L CA -1.055 53.700 54.840 -0.142 0.000 0.826 283 L CB 2.552 44.313 42.059 -0.496 0.000 1.372 283 L HN 0.018 nan 8.230 nan 0.000 0.409 284 L N 1.857 122.864 121.223 -0.361 0.000 2.305 284 L HA 0.501 4.841 4.340 -0.000 0.000 0.284 284 L C -1.030 175.581 176.870 -0.431 0.000 1.013 284 L CA 0.170 54.871 54.840 -0.231 0.000 0.819 284 L CB 1.205 43.197 42.059 -0.110 0.000 1.227 284 L HN 0.212 nan 8.230 nan 0.000 0.417 285 F N 2.634 122.504 119.950 -0.132 0.000 2.350 285 F HA 0.486 5.013 4.527 -0.000 0.000 0.365 285 F C 0.798 176.544 175.800 -0.090 0.000 1.122 285 F CA -0.177 57.729 58.000 -0.158 0.000 1.139 285 F CB 1.327 40.192 39.000 -0.224 0.000 1.220 285 F HN 0.345 nan 8.300 nan 0.000 0.499 286 T N 0.652 115.228 114.554 0.036 0.000 2.940 286 T HA 0.213 4.563 4.350 -0.000 0.000 0.288 286 T C 0.585 175.269 174.700 -0.027 0.000 1.045 286 T CA -0.635 61.472 62.100 0.012 0.000 1.018 286 T CB 1.032 69.928 68.868 0.047 0.000 1.151 286 T HN 0.646 nan 8.240 nan 0.000 0.529 287 D N 0.873 121.226 120.400 -0.079 0.000 2.363 287 D HA 0.061 4.701 4.640 -0.000 0.000 0.226 287 D C 1.208 177.453 176.300 -0.090 0.000 1.020 287 D CA 0.585 54.537 54.000 -0.081 0.000 0.892 287 D CB -0.216 40.520 40.800 -0.106 0.000 0.900 287 D HN 0.329 nan 8.370 nan 0.000 0.531 288 L N -0.410 120.752 121.223 -0.101 0.000 2.769 288 L HA 0.466 4.806 4.340 -0.000 0.000 0.240 288 L C 0.953 177.792 176.870 -0.051 0.000 1.163 288 L CA -0.158 54.626 54.840 -0.094 0.000 0.962 288 L CB 0.055 42.029 42.059 -0.142 0.000 1.258 288 L HN 0.311 nan 8.230 nan 0.000 0.513 289 G N -0.113 108.663 108.800 -0.039 0.000 2.498 289 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.651 289 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.651 289 G C -0.803 174.053 174.900 -0.074 0.000 1.284 289 G CA -0.873 44.206 45.100 -0.034 0.000 0.950 289 G HN -0.211 nan 8.290 nan 0.000 0.511 290 V N 0.794 120.635 119.914 -0.122 0.000 2.583 290 V HA 0.655 4.775 4.120 -0.000 0.000 0.287 290 V C 0.878 176.831 176.094 -0.235 0.000 1.051 290 V CA -0.032 62.084 62.300 -0.306 0.000 1.010 290 V CB 0.958 32.568 31.823 -0.355 0.000 0.988 290 V HN 0.695 nan 8.190 nan 0.000 0.478 291 L N 3.404 124.457 121.223 -0.283 0.000 2.393 291 L HA 0.592 4.932 4.340 -0.000 0.000 0.260 291 L C 0.050 176.818 176.870 -0.170 0.000 1.002 291 L CA -0.681 54.063 54.840 -0.161 0.000 0.818 291 L CB 2.790 44.805 42.059 -0.074 0.000 1.369 291 L HN 0.724 nan 8.230 nan 0.000 0.412 292 T N -2.404 112.088 114.554 -0.103 0.000 2.845 292 T HA 0.306 4.656 4.350 -0.000 0.000 0.288 292 T C -2.081 172.577 174.700 -0.069 0.000 0.980 292 T CA -1.850 60.202 62.100 -0.080 0.000 1.071 292 T CB 1.556 70.396 68.868 -0.047 0.000 0.941 292 T HN 0.302 nan 8.240 nan 0.000 0.487 293 P HA -0.245 nan 4.420 nan 0.000 0.218 293 P C 1.921 179.187 177.300 -0.057 0.000 1.154 293 P CA 1.764 64.820 63.100 -0.073 0.000 0.872 293 P CB -0.105 31.555 31.700 -0.067 0.000 0.790 294 S N -0.947 114.732 115.700 -0.034 0.000 2.442 294 S HA -0.077 4.393 4.470 -0.000 0.000 0.236 294 S C 1.929 176.526 174.600 -0.005 0.000 1.007 294 S CA 1.060 59.253 58.200 -0.011 0.000 0.965 294 S CB -1.214 61.985 63.200 -0.001 0.000 0.773 294 S HN 0.153 nan 8.310 nan 0.000 0.504 295 A N 0.857 123.668 122.820 -0.015 0.000 2.238 295 A HA 0.406 4.726 4.320 -0.000 0.000 0.208 295 A C 2.038 179.626 177.584 0.007 0.000 1.177 295 A CA 0.456 52.492 52.037 -0.002 0.000 0.804 295 A CB -0.585 18.412 19.000 -0.006 0.000 0.823 295 A HN 0.405 nan 8.150 nan 0.000 0.482 296 V N 0.969 120.867 119.914 -0.027 0.000 2.343 296 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 296 V C 3.034 179.127 176.094 -0.002 0.000 1.051 296 V CA 2.440 64.705 62.300 -0.058 0.000 1.036 296 V CB -0.894 30.784 31.823 -0.242 0.000 0.654 296 V HN 0.826 nan 8.190 nan 0.000 0.451 297 S N 0.321 116.026 115.700 0.009 0.000 2.370 297 S HA -0.310 4.160 4.470 -0.000 0.000 0.226 297 S C 1.766 176.399 174.600 0.055 0.000 1.033 297 S CA 1.957 60.184 58.200 0.045 0.000 1.011 297 S CB -0.691 62.551 63.200 0.070 0.000 0.852 297 S HN 0.627 nan 8.310 nan 0.000 0.457 298 D N 1.083 121.512 120.400 0.049 0.000 2.178 298 D HA -0.075 4.565 4.640 -0.000 0.000 0.201 298 D C 2.104 178.436 176.300 0.054 0.000 0.980 298 D CA 1.014 55.042 54.000 0.047 0.000 0.842 298 D CB -0.107 40.715 40.800 0.037 0.000 0.948 298 D HN 0.344 nan 8.370 nan 0.000 0.472 299 E N 0.000 120.250 120.200 0.083 0.000 2.106 299 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 299 E C 2.215 178.866 176.600 0.085 0.000 0.984 299 E CA 0.200 56.664 56.400 0.108 0.000 0.806 299 E CB -0.297 29.538 29.700 0.225 0.000 0.750 299 E HN 0.409 nan 8.360 nan 0.000 0.458 300 L N 1.088 122.386 121.223 0.126 0.000 1.994 300 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 300 L C 2.512 179.259 176.870 -0.206 0.000 1.071 300 L CA 1.307 56.137 54.840 -0.017 0.000 0.745 300 L CB -0.271 41.799 42.059 0.019 0.000 0.892 300 L HN 0.135 nan 8.230 nan 0.000 0.431 301 I N -1.551 118.991 120.570 -0.046 0.000 2.394 301 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 301 I C 2.216 178.369 176.117 0.059 0.000 1.136 301 I CA 1.530 62.856 61.300 0.043 0.000 1.425 301 I CB -0.563 37.491 38.000 0.091 0.000 1.079 301 I HN 0.110 nan 8.210 nan 0.000 0.425 302 K N 0.612 121.030 120.400 0.029 0.000 2.097 302 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 302 K C 2.195 178.815 176.600 0.034 0.000 1.050 302 K CA 1.682 57.991 56.287 0.037 0.000 0.938 302 K CB -0.327 32.187 32.500 0.023 0.000 0.718 302 K HN 0.487 nan 8.250 nan 0.000 0.442 303 L N 0.139 121.348 121.223 -0.023 0.000 2.017 303 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 303 L C 2.077 179.018 176.870 0.120 0.000 1.073 303 L CA 1.439 56.258 54.840 -0.034 0.000 0.745 303 L CB -0.250 41.699 42.059 -0.182 0.000 0.894 303 L HN 0.139 nan 8.230 nan 0.000 0.432 304 Y N 0.410 120.764 120.300 0.090 0.000 2.181 304 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 304 Y C 2.019 177.976 175.900 0.096 0.000 1.146 304 Y CA 0.591 58.755 58.100 0.106 0.000 1.164 304 Y CB -0.851 37.665 38.460 0.094 0.000 0.982 304 Y HN 0.132 nan 8.280 nan 0.000 0.515 305 L N 0.683 122.052 121.223 0.242 0.000 3.062 305 L HA 0.039 4.379 4.340 -0.000 0.000 0.264 305 L C 0.610 177.560 176.870 0.133 0.000 1.242 305 L CA 0.034 54.965 54.840 0.152 0.000 1.072 305 L CB -1.115 41.011 42.059 0.111 0.000 1.420 305 L HN 0.066 nan 8.230 nan 0.000 0.412 306 A N 0.888 123.812 122.820 0.174 0.000 3.016 306 A HA 0.630 4.950 4.320 -0.000 0.000 0.303 306 A C 1.092 178.782 177.584 0.176 0.000 1.507 306 A CA 0.199 52.340 52.037 0.173 0.000 1.196 306 A CB -0.195 18.935 19.000 0.217 0.000 1.169 306 A HN 0.524 nan 8.150 nan 0.000 0.544 307 A N 0.000 122.887 122.820 0.111 0.000 2.254 307 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 307 A CA 0.000 52.077 52.037 0.067 0.000 0.836 307 A CB 0.000 19.034 19.000 0.056 0.000 0.831 307 A HN 0.000 nan 8.150 nan 0.000 0.486