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 1yk1_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALPPQKIEVL VLLPQDDSYL FSLTRVRPAI EYALRSVEGX XXXXXLLPPG DATA SEQUENCE TRFQVAYEDS DcGNRALFSL VDRVAAARGA KPDLILGPVc EYAAAPVARL DATA SEQUENCE ASHWDLPMLS AGALAAGFQH KDSEYSHLTR VAPAYAKMGE MMLALFRHHH DATA SEQUENCE WSRAALVYSD DKLERNcYFT LEGVHEVFQE EGLHTSIYSF DETKDLDLED DATA SEQUENCE IVRNIQASER VVIMcASSDT IRSIMLVAHR HGMTSGDYAF FNIELFNSSS DATA SEQUENCE YGDGSWKRGD KHDFEAKQAY SSLQTVTLLR TVKPEFEKFS MEVKSSVEKQ DATA SEQUENCE GLNMEDYVNM FVEGFHDAIL LYVLALHEVL RAGYSKKDGG KIIQQTWNRT DATA SEQUENCE FEGIAGQVSI DANGDRYGDF SVIAMTDVEA GTQEVIGDYF GKEGRFEMRP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.583 177.584 -0.002 0.000 1.274 2 A CA 0.000 52.040 52.037 0.006 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 L N 0.156 121.376 121.223 -0.004 0.000 2.568 3 L HA 0.589 4.935 4.340 0.008 0.000 0.257 3 L C -2.388 174.473 176.870 -0.016 0.000 1.024 3 L CA -2.000 52.833 54.840 -0.011 0.000 0.854 3 L CB 2.520 44.571 42.059 -0.012 0.000 1.460 3 L HN 0.671 nan 8.230 nan 0.000 0.409 4 P HA 0.141 nan 4.420 nan 0.000 0.268 4 P C -2.673 174.608 177.300 -0.032 0.000 1.208 4 P CA -1.020 62.066 63.100 -0.024 0.000 0.777 4 P CB -0.438 31.248 31.700 -0.024 0.000 0.875 5 P HA 0.023 nan 4.420 nan 0.000 0.262 5 P C 0.157 177.417 177.300 -0.067 0.000 1.182 5 P CA 0.620 63.691 63.100 -0.049 0.000 0.761 5 P CB 0.201 31.876 31.700 -0.041 0.000 0.795 6 Q N 2.449 122.190 119.800 -0.099 0.000 2.256 6 Q HA 0.318 4.663 4.340 0.008 0.000 0.232 6 Q C -0.041 175.863 176.000 -0.160 0.000 0.965 6 Q CA -0.052 55.676 55.803 -0.125 0.000 0.908 6 Q CB 0.988 29.631 28.738 -0.158 0.000 1.209 6 Q HN 0.292 nan 8.270 nan 0.000 0.489 7 K N 1.707 122.020 120.400 -0.145 0.000 2.752 7 K HA 0.277 4.602 4.320 0.008 0.000 0.199 7 K C -0.970 175.557 176.600 -0.123 0.000 1.069 7 K CA -0.273 55.932 56.287 -0.136 0.000 1.033 7 K CB 0.406 32.861 32.500 -0.075 0.000 1.229 7 K HN 0.389 nan 8.250 nan 0.000 0.572 8 I N 2.598 123.039 120.570 -0.215 0.000 2.416 8 I HA 0.186 4.361 4.170 0.008 0.000 0.288 8 I C 0.260 176.407 176.117 0.050 0.000 1.051 8 I CA -0.060 61.196 61.300 -0.074 0.000 1.375 8 I CB 0.921 38.861 38.000 -0.099 0.000 1.407 8 I HN 0.501 nan 8.210 nan 0.000 0.516 9 E N 5.369 125.611 120.200 0.070 0.000 2.133 9 E HA 0.511 4.866 4.350 0.008 0.000 0.274 9 E C -0.769 175.868 176.600 0.062 0.000 0.930 9 E CA -0.620 55.815 56.400 0.058 0.000 0.770 9 E CB 2.482 32.193 29.700 0.018 0.000 1.104 9 E HN 0.515 nan 8.360 nan 0.000 0.403 10 V N 1.476 121.417 119.914 0.046 0.000 2.680 10 V HA 0.547 4.672 4.120 0.008 0.000 0.309 10 V C -0.583 175.464 176.094 -0.078 0.000 1.052 10 V CA -0.993 61.300 62.300 -0.011 0.000 0.908 10 V CB 1.745 33.565 31.823 -0.006 0.000 1.001 10 V HN 0.603 nan 8.190 nan 0.000 0.431 11 L N 4.799 125.979 121.223 -0.072 0.000 2.294 11 L HA 0.594 4.939 4.340 0.008 0.000 0.283 11 L C -0.776 176.032 176.870 -0.104 0.000 1.015 11 L CA -0.535 54.257 54.840 -0.080 0.000 0.831 11 L CB 1.558 43.606 42.059 -0.017 0.000 1.217 11 L HN 0.695 nan 8.230 nan 0.000 0.420 12 V N 6.528 126.334 119.914 -0.180 0.000 2.465 12 V HA 0.338 4.463 4.120 0.008 0.000 0.279 12 V C 0.143 176.193 176.094 -0.074 0.000 1.045 12 V CA -0.285 61.918 62.300 -0.160 0.000 0.938 12 V CB 1.678 33.358 31.823 -0.238 0.000 0.986 12 V HN 0.575 nan 8.190 nan 0.000 0.467 13 L N 7.345 128.533 121.223 -0.059 0.000 2.388 13 L HA 0.602 4.947 4.340 0.008 0.000 0.267 13 L C -0.704 176.146 176.870 -0.033 0.000 0.995 13 L CA 0.024 54.848 54.840 -0.027 0.000 0.864 13 L CB 1.006 43.056 42.059 -0.015 0.000 1.216 13 L HN 0.453 nan 8.230 nan 0.000 0.430 14 L N 3.056 124.266 121.223 -0.022 0.000 2.322 14 L HA 0.690 5.036 4.340 0.008 0.000 0.252 14 L C -2.612 174.234 176.870 -0.040 0.000 1.055 14 L CA -2.137 52.699 54.840 -0.008 0.000 0.849 14 L CB 2.906 44.962 42.059 -0.006 0.000 1.446 14 L HN 0.219 nan 8.230 nan 0.000 0.416 15 P HA 0.151 nan 4.420 nan 0.000 0.286 15 P C -0.593 176.660 177.300 -0.079 0.000 1.269 15 P CA -0.564 62.433 63.100 -0.171 0.000 0.787 15 P CB 0.840 32.233 31.700 -0.512 0.000 0.920 16 Q N 1.498 121.282 119.800 -0.026 0.000 2.167 16 Q HA -0.114 4.231 4.340 0.008 0.000 0.202 16 Q C 0.418 176.427 176.000 0.015 0.000 0.970 16 Q CA 0.666 56.467 55.803 -0.004 0.000 0.855 16 Q CB -0.479 28.265 28.738 0.010 0.000 0.911 16 Q HN 0.309 nan 8.270 nan 0.000 0.438 17 D N 2.003 122.438 120.400 0.058 0.000 2.426 17 D HA -0.071 4.574 4.640 0.008 0.000 0.261 17 D C -0.696 175.670 176.300 0.109 0.000 1.245 17 D CA 0.270 54.337 54.000 0.112 0.000 0.917 17 D CB 0.764 41.703 40.800 0.233 0.000 1.123 17 D HN 0.158 nan 8.370 nan 0.000 0.508 18 D N 1.257 121.673 120.400 0.027 0.000 2.378 18 D HA -0.097 4.548 4.640 0.008 0.000 0.227 18 D C 1.535 177.809 176.300 -0.043 0.000 1.012 18 D CA 0.485 54.480 54.000 -0.008 0.000 0.905 18 D CB 0.162 40.950 40.800 -0.020 0.000 0.895 18 D HN 0.345 nan 8.370 nan 0.000 0.532 19 S N -0.769 114.881 115.700 -0.084 0.000 2.603 19 S HA -0.036 4.439 4.470 0.008 0.000 0.220 19 S C 0.167 174.558 174.600 -0.349 0.000 0.967 19 S CA -0.258 57.818 58.200 -0.208 0.000 0.920 19 S CB -0.316 62.723 63.200 -0.269 0.000 0.773 19 S HN 0.159 nan 8.310 nan 0.000 0.529 20 Y N 0.714 120.866 120.300 -0.247 0.000 2.360 20 Y HA 0.472 5.033 4.550 0.018 0.000 0.337 20 Y C 1.092 176.720 175.900 -0.453 0.000 1.039 20 Y CA -1.040 56.775 58.100 -0.475 0.000 1.109 20 Y CB 1.105 39.065 38.460 -0.832 0.000 1.201 20 Y HN -0.066 nan 8.280 nan 0.000 0.458 21 L N 2.328 123.427 121.223 -0.207 0.000 2.261 21 L HA -0.222 4.123 4.340 0.008 0.000 0.216 21 L C 0.858 177.760 176.870 0.053 0.000 1.114 21 L CA 1.614 56.477 54.840 0.038 0.000 0.777 21 L CB -0.265 41.994 42.059 0.334 0.000 0.910 21 L HN 0.723 nan 8.230 nan 0.000 0.440 22 F N -2.200 117.697 119.950 -0.089 0.000 2.791 22 F HA 0.354 4.888 4.527 0.012 0.000 0.308 22 F C 1.119 176.865 175.800 -0.089 0.000 1.138 22 F CA -1.183 56.726 58.000 -0.151 0.000 1.294 22 F CB -1.183 37.465 39.000 -0.586 0.000 0.975 22 F HN -0.110 nan 8.300 nan 0.000 0.512 23 S N 0.281 115.878 115.700 -0.172 0.000 2.587 23 S HA 0.143 4.618 4.470 0.008 0.000 0.260 23 S C 1.250 175.827 174.600 -0.039 0.000 1.353 23 S CA -0.518 57.619 58.200 -0.106 0.000 0.995 23 S CB 0.711 63.872 63.200 -0.065 0.000 0.912 23 S HN 0.496 nan 8.310 nan 0.000 0.568 24 L N 0.750 121.944 121.223 -0.048 0.000 1.970 24 L HA -0.132 4.213 4.340 0.008 0.000 0.212 24 L C 3.095 179.900 176.870 -0.107 0.000 1.071 24 L CA 1.988 56.788 54.840 -0.067 0.000 0.751 24 L CB -1.468 40.560 42.059 -0.051 0.000 0.889 24 L HN 0.838 nan 8.230 nan 0.000 0.432 25 T N -0.670 113.828 114.554 -0.094 0.000 2.714 25 T HA -0.273 4.082 4.350 0.008 0.000 0.268 25 T C 1.982 176.641 174.700 -0.067 0.000 1.036 25 T CA 1.540 63.584 62.100 -0.093 0.000 1.148 25 T CB -0.236 68.594 68.868 -0.062 0.000 0.856 25 T HN 0.294 nan 8.240 nan 0.000 0.462 26 R N -0.181 120.301 120.500 -0.030 0.000 2.127 26 R HA 0.092 4.437 4.340 0.008 0.000 0.217 26 R C 2.414 178.746 176.300 0.054 0.000 1.074 26 R CA 0.698 56.807 56.100 0.014 0.000 0.991 26 R CB -0.140 30.191 30.300 0.051 0.000 0.895 26 R HN 0.273 nan 8.270 nan 0.000 0.450 27 V N 0.503 120.445 119.914 0.047 0.000 2.725 27 V HA -0.091 4.034 4.120 0.008 0.000 0.247 27 V C 2.292 178.416 176.094 0.050 0.000 1.058 27 V CA 1.018 63.371 62.300 0.088 0.000 1.080 27 V CB -0.404 31.413 31.823 -0.010 0.000 0.713 27 V HN 0.227 nan 8.190 nan 0.000 0.465 28 R N 0.881 121.343 120.500 -0.064 0.000 2.112 28 R HA -0.217 4.128 4.340 0.008 0.000 0.242 28 R C -0.148 176.154 176.300 0.003 0.000 1.137 28 R CA 2.484 58.503 56.100 -0.135 0.000 0.944 28 R CB -1.429 28.607 30.300 -0.441 0.000 0.857 28 R HN 0.386 nan 8.270 nan 0.000 0.435 29 P HA -0.187 nan 4.420 nan 0.000 0.216 29 P C 0.778 178.177 177.300 0.165 0.000 1.154 29 P CA 2.222 65.345 63.100 0.038 0.000 0.865 29 P CB -0.109 31.564 31.700 -0.044 0.000 0.789 30 A N -0.599 122.361 122.820 0.233 0.000 1.877 30 A HA -0.191 4.135 4.320 0.008 0.000 0.216 30 A C 2.162 180.027 177.584 0.468 0.000 1.186 30 A CA 1.515 53.876 52.037 0.540 0.000 0.620 30 A CB -1.541 17.834 19.000 0.625 0.000 0.822 30 A HN 0.020 nan 8.150 nan 0.000 0.443 31 I N 0.085 120.831 120.570 0.294 0.000 2.099 31 I HA -0.263 3.912 4.170 0.008 0.000 0.239 31 I C 2.431 178.647 176.117 0.166 0.000 1.066 31 I CA 1.965 63.383 61.300 0.197 0.000 1.324 31 I CB -1.735 36.377 38.000 0.186 0.000 1.037 31 I HN 0.481 nan 8.210 nan 0.000 0.401 32 E N -0.190 120.122 120.200 0.187 0.000 2.070 32 E HA -0.296 4.059 4.350 0.008 0.000 0.197 32 E C 2.198 178.908 176.600 0.184 0.000 1.004 32 E CA 1.843 58.336 56.400 0.154 0.000 0.805 32 E CB -0.436 29.345 29.700 0.135 0.000 0.744 32 E HN 0.491 nan 8.360 nan 0.000 0.451 33 Y N 1.109 121.510 120.300 0.168 0.000 2.030 33 Y HA -0.326 4.229 4.550 0.009 0.000 0.274 33 Y C 2.355 178.363 175.900 0.178 0.000 1.153 33 Y CA 1.940 60.182 58.100 0.238 0.000 1.115 33 Y CB -0.521 38.216 38.460 0.462 0.000 0.969 33 Y HN 0.025 nan 8.280 nan 0.000 0.488 34 A N -0.370 122.677 122.820 0.378 0.000 2.032 34 A HA -0.219 4.107 4.320 0.008 0.000 0.221 34 A C 2.053 179.569 177.584 -0.114 0.000 1.165 34 A CA 1.901 53.877 52.037 -0.101 0.000 0.645 34 A CB -1.022 17.605 19.000 -0.621 0.000 0.807 34 A HN 0.537 nan 8.150 nan 0.000 0.453 35 L N -0.707 120.470 121.223 -0.076 0.000 2.179 35 L HA 0.037 4.382 4.340 0.008 0.000 0.208 35 L C 2.415 179.249 176.870 -0.060 0.000 1.096 35 L CA 1.445 56.197 54.840 -0.147 0.000 0.779 35 L CB -0.504 41.465 42.059 -0.150 0.000 0.922 35 L HN 0.346 nan 8.230 nan 0.000 0.443 36 R N -1.362 119.109 120.500 -0.048 0.000 2.193 36 R HA -0.013 4.332 4.340 0.008 0.000 0.213 36 R C 2.150 178.403 176.300 -0.079 0.000 1.055 36 R CA 1.127 57.194 56.100 -0.054 0.000 0.995 36 R CB -0.210 30.039 30.300 -0.085 0.000 0.893 36 R HN 0.487 nan 8.270 nan 0.000 0.459 37 S N 0.322 115.962 115.700 -0.101 0.000 2.470 37 S HA -0.050 4.425 4.470 0.008 0.000 0.222 37 S C 2.175 176.761 174.600 -0.023 0.000 1.024 37 S CA 0.524 58.683 58.200 -0.068 0.000 0.931 37 S CB -0.295 62.880 63.200 -0.040 0.000 0.791 37 S HN 0.193 nan 8.310 nan 0.000 0.513 38 V N 1.315 121.213 119.914 -0.026 0.000 2.626 38 V HA -0.004 4.121 4.120 0.008 0.000 0.252 38 V C 0.860 176.965 176.094 0.018 0.000 1.067 38 V CA 0.875 63.169 62.300 -0.011 0.000 1.081 38 V CB -1.426 30.383 31.823 -0.024 0.000 0.686 38 V HN 0.706 nan 8.190 nan 0.000 0.468 39 E N 1.727 121.948 120.200 0.036 0.000 2.152 39 E HA 0.542 4.897 4.350 0.008 0.000 0.285 39 E C 0.517 177.125 176.600 0.014 0.000 1.043 39 E CA 0.057 56.483 56.400 0.045 0.000 0.839 39 E CB 0.750 30.494 29.700 0.073 0.000 1.069 39 E HN 0.778 nan 8.360 nan 0.000 0.399 48 L N 0.517 121.704 121.223 -0.060 0.000 2.323 48 L HA 0.639 4.984 4.340 0.008 0.000 0.265 48 L C -2.244 174.628 176.870 0.003 0.000 1.012 48 L CA -1.537 53.307 54.840 0.007 0.000 0.820 48 L CB 0.594 42.648 42.059 -0.009 0.000 1.334 48 L HN -0.278 nan 8.230 nan 0.000 0.427 49 P HA 0.080 nan 4.420 nan 0.000 0.262 49 P C -2.469 174.821 177.300 -0.016 0.000 1.182 49 P CA -0.609 62.489 63.100 -0.004 0.000 0.761 49 P CB -0.311 31.381 31.700 -0.013 0.000 0.795 50 P HA -0.044 nan 4.420 nan 0.000 0.261 50 P C 0.875 178.165 177.300 -0.016 0.000 1.183 50 P CA 1.044 64.138 63.100 -0.010 0.000 0.761 50 P CB 0.344 32.041 31.700 -0.005 0.000 0.785 51 G N 2.169 110.959 108.800 -0.016 0.000 2.259 51 G HA2 -0.200 3.765 3.960 0.008 0.000 0.217 51 G HA3 -0.200 3.765 3.960 0.008 0.000 0.217 51 G C 0.348 175.223 174.900 -0.042 0.000 1.001 51 G CA -0.005 45.082 45.100 -0.021 0.000 0.627 51 G HN 0.621 nan 8.290 nan 0.000 0.501 52 T N 2.762 117.277 114.554 -0.065 0.000 2.923 52 T HA 0.375 4.730 4.350 0.008 0.000 0.309 52 T C 0.647 175.251 174.700 -0.160 0.000 1.059 52 T CA 0.679 62.697 62.100 -0.136 0.000 1.133 52 T CB 0.419 69.184 68.868 -0.173 0.000 1.053 52 T HN 0.562 nan 8.240 nan 0.000 0.530 53 R N 0.904 121.257 120.500 -0.246 0.000 2.837 53 R HA 0.569 4.915 4.340 0.008 0.000 0.271 53 R C -1.349 174.738 176.300 -0.356 0.000 0.993 53 R CA -0.771 55.220 56.100 -0.182 0.000 0.931 53 R CB 1.697 31.956 30.300 -0.068 0.000 1.206 53 R HN 0.477 nan 8.270 nan 0.000 0.474 54 F N 1.061 121.027 119.950 0.027 0.000 2.460 54 F HA 0.297 4.829 4.527 0.009 0.000 0.341 54 F C 0.081 175.894 175.800 0.022 0.000 1.130 54 F CA -0.594 57.426 58.000 0.033 0.000 0.962 54 F CB 2.196 41.223 39.000 0.045 0.000 1.171 54 F HN 0.171 nan 8.300 nan 0.000 0.436 55 Q N 3.650 123.550 119.800 0.167 0.000 2.465 55 Q HA 0.390 4.735 4.340 0.008 0.000 0.237 55 Q C -0.946 175.084 176.000 0.051 0.000 1.051 55 Q CA -0.611 55.245 55.803 0.089 0.000 0.874 55 Q CB 1.820 30.584 28.738 0.042 0.000 1.207 55 Q HN 0.378 nan 8.270 nan 0.000 0.508 56 V N 1.998 121.920 119.914 0.014 0.000 2.368 56 V HA 0.411 4.536 4.120 0.008 0.000 0.266 56 V C 0.164 176.079 176.094 -0.298 0.000 1.045 56 V CA -0.616 61.576 62.300 -0.179 0.000 0.899 56 V CB 0.919 32.594 31.823 -0.247 0.000 1.006 56 V HN 0.700 nan 8.190 nan 0.000 0.470 57 A N 5.479 128.122 122.820 -0.296 0.000 2.260 57 A HA 0.652 4.977 4.320 0.008 0.000 0.312 57 A C -0.755 176.637 177.584 -0.319 0.000 1.321 57 A CA -0.326 51.590 52.037 -0.200 0.000 0.928 57 A CB -0.092 18.855 19.000 -0.087 0.000 1.158 57 A HN 0.755 nan 8.150 nan 0.000 0.542 58 Y N 1.940 122.240 120.300 -0.000 0.000 2.594 58 Y HA 0.390 4.946 4.550 0.009 0.000 0.342 58 Y C 0.664 176.558 175.900 -0.010 0.000 1.010 58 Y CA -0.024 58.066 58.100 -0.017 0.000 1.270 58 Y CB 0.663 39.109 38.460 -0.022 0.000 1.125 58 Y HN 0.802 nan 8.280 nan 0.000 0.513 59 E N 1.523 121.770 120.200 0.078 0.000 2.232 59 E HA 0.190 4.546 4.350 0.008 0.000 0.265 59 E C -1.244 175.388 176.600 0.054 0.000 1.001 59 E CA -0.752 55.685 56.400 0.062 0.000 0.870 59 E CB 0.928 30.652 29.700 0.040 0.000 1.175 59 E HN 0.500 nan 8.360 nan 0.000 0.407 60 D N 0.098 120.525 120.400 0.045 0.000 2.225 60 D HA 0.136 4.781 4.640 0.008 0.000 0.248 60 D C 0.344 176.652 176.300 0.013 0.000 1.096 60 D CA 0.014 54.030 54.000 0.026 0.000 0.863 60 D CB 1.158 41.976 40.800 0.030 0.000 1.156 60 D HN 0.319 nan 8.370 nan 0.000 0.450 61 S N 2.734 118.425 115.700 -0.016 0.000 2.470 61 S HA 0.006 4.481 4.470 0.008 0.000 0.222 61 S C 1.018 175.590 174.600 -0.047 0.000 1.024 61 S CA 0.693 58.872 58.200 -0.034 0.000 0.931 61 S CB -0.159 63.011 63.200 -0.048 0.000 0.791 61 S HN 0.666 nan 8.310 nan 0.000 0.513 62 D N -0.344 120.022 120.400 -0.056 0.000 3.059 62 D HA -0.257 4.388 4.640 0.008 0.000 0.220 62 D C 0.469 176.724 176.300 -0.075 0.000 1.169 62 D CA 0.856 54.832 54.000 -0.040 0.000 0.902 62 D CB -2.382 38.422 40.800 0.006 0.000 1.116 62 D HN 0.926 nan 8.370 nan 0.000 0.417 63 c N -2.154 116.360 118.600 -0.142 0.000 4.259 63 c HA 0.004 4.579 4.570 0.008 0.000 0.294 63 c C 1.178 175.260 174.090 -0.013 0.000 1.459 63 c CA 1.663 57.917 56.329 -0.125 0.000 2.016 63 c CB -1.857 40.485 42.510 -0.279 0.000 1.274 63 c HN 1.018 nan 8.230 nan 0.000 0.792 64 G N -0.523 108.260 108.800 -0.029 0.000 2.933 64 G HA2 0.424 4.389 3.960 0.008 0.000 0.203 64 G HA3 0.424 4.389 3.960 0.008 0.000 0.203 64 G C 0.412 175.245 174.900 -0.112 0.000 1.170 64 G CA 0.549 45.633 45.100 -0.027 0.000 0.880 64 G HN 0.212 nan 8.290 nan 0.000 0.573 65 N N -0.105 118.476 118.700 -0.199 0.000 2.104 65 N HA -0.096 4.649 4.740 0.008 0.000 0.190 65 N C 2.052 177.164 175.510 -0.663 0.000 1.024 65 N CA 1.117 53.881 53.050 -0.478 0.000 0.853 65 N CB -0.373 37.747 38.487 -0.612 0.000 1.008 65 N HN 0.498 nan 8.380 nan 0.000 0.424 66 R N 0.849 121.134 120.500 -0.358 0.000 2.196 66 R HA -0.262 4.083 4.340 0.008 0.000 0.259 66 R C 1.928 178.187 176.300 -0.069 0.000 1.154 66 R CA 1.926 57.965 56.100 -0.102 0.000 0.976 66 R CB -0.431 29.889 30.300 0.033 0.000 0.888 66 R HN 0.282 nan 8.270 nan 0.000 0.453 67 A N 0.498 123.257 122.820 -0.102 0.000 1.865 67 A HA -0.191 4.134 4.320 0.008 0.000 0.217 67 A C 2.078 179.646 177.584 -0.027 0.000 1.191 67 A CA 1.616 53.629 52.037 -0.041 0.000 0.623 67 A CB -0.752 18.220 19.000 -0.046 0.000 0.826 67 A HN 0.436 nan 8.150 nan 0.000 0.444 68 L N -1.159 119.992 121.223 -0.121 0.000 2.191 68 L HA -0.076 4.269 4.340 0.008 0.000 0.212 68 L C 2.101 179.042 176.870 0.117 0.000 1.103 68 L CA 1.628 56.435 54.840 -0.056 0.000 0.769 68 L CB -0.521 41.453 42.059 -0.140 0.000 0.908 68 L HN 0.469 nan 8.230 nan 0.000 0.438 69 F N -0.576 119.396 119.950 0.036 0.000 2.053 69 F HA -0.194 4.338 4.527 0.008 0.000 0.292 69 F C 2.790 178.619 175.800 0.048 0.000 1.125 69 F CA 0.798 58.821 58.000 0.039 0.000 1.193 69 F CB -0.713 38.305 39.000 0.030 0.000 0.996 69 F HN 0.266 nan 8.300 nan 0.000 0.470 70 S N 1.176 117.030 115.700 0.256 0.000 2.374 70 S HA -0.224 4.251 4.470 0.008 0.000 0.227 70 S C 2.025 176.707 174.600 0.137 0.000 1.037 70 S CA 1.178 59.471 58.200 0.156 0.000 1.024 70 S CB -1.072 62.195 63.200 0.111 0.000 0.861 70 S HN 0.376 nan 8.310 nan 0.000 0.456 71 L N 1.805 123.112 121.223 0.141 0.000 2.012 71 L HA -0.039 4.306 4.340 0.008 0.000 0.210 71 L C 2.465 179.468 176.870 0.222 0.000 1.073 71 L CA 2.008 56.946 54.840 0.163 0.000 0.748 71 L CB -1.184 40.967 42.059 0.154 0.000 0.891 71 L HN 0.352 nan 8.230 nan 0.000 0.431 72 V N 0.420 120.475 119.914 0.235 0.000 2.515 72 V HA -0.225 3.900 4.120 0.008 0.000 0.250 72 V C 2.354 178.555 176.094 0.180 0.000 1.058 72 V CA 1.708 64.168 62.300 0.267 0.000 1.064 72 V CB -0.600 31.367 31.823 0.240 0.000 0.675 72 V HN 0.434 nan 8.190 nan 0.000 0.461 73 D N 0.082 120.565 120.400 0.139 0.000 2.117 73 D HA -0.115 4.530 4.640 0.008 0.000 0.198 73 D C 2.389 178.727 176.300 0.064 0.000 0.982 73 D CA 1.088 55.139 54.000 0.084 0.000 0.828 73 D CB -0.144 40.695 40.800 0.065 0.000 0.967 73 D HN 0.414 nan 8.370 nan 0.000 0.464 74 R N 0.603 121.145 120.500 0.070 0.000 2.082 74 R HA -0.101 4.244 4.340 0.008 0.000 0.234 74 R C 2.493 178.802 176.300 0.016 0.000 1.136 74 R CA 0.988 57.112 56.100 0.041 0.000 0.935 74 R CB -0.762 29.566 30.300 0.046 0.000 0.842 74 R HN 0.056 nan 8.270 nan 0.000 0.430 75 V N 1.184 121.113 119.914 0.024 0.000 2.453 75 V HA -0.288 3.837 4.120 0.008 0.000 0.252 75 V C 2.351 178.409 176.094 -0.061 0.000 1.068 75 V CA 2.015 64.273 62.300 -0.071 0.000 1.070 75 V CB -0.798 30.946 31.823 -0.132 0.000 0.664 75 V HN 0.469 nan 8.190 nan 0.000 0.461 76 A N -0.181 122.643 122.820 0.007 0.000 1.861 76 A HA 0.134 4.460 4.320 0.008 0.000 0.212 76 A C 2.449 180.028 177.584 -0.008 0.000 1.199 76 A CA 1.458 53.499 52.037 0.006 0.000 0.613 76 A CB -0.849 18.173 19.000 0.036 0.000 0.846 76 A HN 0.517 nan 8.150 nan 0.000 0.446 77 A N 0.230 123.050 122.820 0.000 0.000 1.892 77 A HA 0.088 4.413 4.320 0.008 0.000 0.218 77 A C 2.332 179.907 177.584 -0.016 0.000 1.188 77 A CA 2.157 54.192 52.037 -0.004 0.000 0.631 77 A CB -1.109 17.892 19.000 0.003 0.000 0.822 77 A HN 1.221 nan 8.150 nan 0.000 0.447 78 A N -1.705 121.100 122.820 -0.025 0.000 2.259 78 A HA 0.078 4.403 4.320 0.008 0.000 0.212 78 A C 1.169 178.724 177.584 -0.049 0.000 1.178 78 A CA 0.914 52.929 52.037 -0.037 0.000 0.734 78 A CB -0.459 18.512 19.000 -0.049 0.000 0.774 78 A HN 0.487 nan 8.150 nan 0.000 0.481 79 R N -3.199 117.275 120.500 -0.044 0.000 3.951 79 R HA -0.232 4.113 4.340 0.008 0.000 0.352 79 R C 1.023 177.280 176.300 -0.071 0.000 1.178 79 R CA 1.045 57.118 56.100 -0.046 0.000 0.949 79 R CB -2.444 27.834 30.300 -0.037 0.000 1.452 79 R HN 1.674 nan 8.270 nan 0.000 0.540 80 G N -1.848 106.888 108.800 -0.107 0.000 2.229 80 G HA2 -0.126 3.839 3.960 0.008 0.000 0.189 80 G HA3 -0.126 3.839 3.960 0.008 0.000 0.189 80 G C 0.130 174.894 174.900 -0.227 0.000 1.000 80 G CA 0.207 45.205 45.100 -0.170 0.000 0.663 80 G HN 0.804 nan 8.290 nan 0.000 0.493 81 A N 0.546 123.266 122.820 -0.167 0.000 2.366 81 A HA 0.734 5.059 4.320 0.008 0.000 0.272 81 A C 0.316 177.790 177.584 -0.183 0.000 1.135 81 A CA 0.401 52.344 52.037 -0.156 0.000 0.804 81 A CB 0.432 19.376 19.000 -0.094 0.000 1.064 81 A HN 0.419 nan 8.150 nan 0.000 0.499 82 K N 2.906 123.188 120.400 -0.197 0.000 2.221 82 K HA 0.597 4.922 4.320 0.008 0.000 0.243 82 K C -2.506 174.059 176.600 -0.059 0.000 0.968 82 K CA -1.786 54.402 56.287 -0.164 0.000 0.846 82 K CB 1.079 33.429 32.500 -0.250 0.000 1.141 82 K HN 0.551 nan 8.250 nan 0.000 0.434 83 P HA 0.041 nan 4.420 nan 0.000 0.273 83 P C -0.676 176.635 177.300 0.018 0.000 1.250 83 P CA -0.051 63.054 63.100 0.007 0.000 0.793 83 P CB 0.651 32.361 31.700 0.017 0.000 1.011 84 D N -0.826 119.588 120.400 0.023 0.000 2.355 84 D HA 0.132 4.777 4.640 0.008 0.000 0.206 84 D C 0.436 176.720 176.300 -0.027 0.000 1.010 84 D CA 0.737 54.761 54.000 0.039 0.000 0.875 84 D CB 0.663 41.519 40.800 0.094 0.000 0.966 84 D HN 0.171 nan 8.370 nan 0.000 0.512 85 L N 1.131 122.309 121.223 -0.076 0.000 2.482 85 L HA 0.417 4.762 4.340 0.008 0.000 0.263 85 L C -1.747 175.060 176.870 -0.104 0.000 0.957 85 L CA -0.512 54.201 54.840 -0.212 0.000 0.836 85 L CB 2.654 44.424 42.059 -0.482 0.000 1.324 85 L HN -0.259 nan 8.230 nan 0.000 0.406 86 I N 5.172 125.697 120.570 -0.076 0.000 2.418 86 I HA 0.306 4.481 4.170 0.008 0.000 0.287 86 I C -1.070 175.044 176.117 -0.005 0.000 1.008 86 I CA -0.772 60.514 61.300 -0.022 0.000 1.104 86 I CB 1.922 39.937 38.000 0.025 0.000 1.264 86 I HN 0.320 nan 8.210 nan 0.000 0.438 87 L N 5.677 126.901 121.223 0.002 0.000 2.296 87 L HA 0.801 5.146 4.340 0.008 0.000 0.286 87 L C 0.604 177.525 176.870 0.085 0.000 1.023 87 L CA 0.106 55.004 54.840 0.097 0.000 0.812 87 L CB 0.803 42.892 42.059 0.051 0.000 1.223 87 L HN 0.857 nan 8.230 nan 0.000 0.421 88 G N 4.391 113.308 108.800 0.195 0.000 2.760 88 G HA2 -0.127 3.838 3.960 0.008 0.000 0.246 88 G HA3 -0.127 3.838 3.960 0.008 0.000 0.246 88 G C -2.920 171.982 174.900 0.004 0.000 1.359 88 G CA -0.989 44.177 45.100 0.110 0.000 0.861 88 G HN 0.435 nan 8.290 nan 0.000 0.541 89 P HA 0.429 nan 4.420 nan 0.000 0.282 89 P C 0.959 178.168 177.300 -0.151 0.000 1.286 89 P CA 0.188 63.246 63.100 -0.070 0.000 0.777 89 P CB 0.560 32.216 31.700 -0.073 0.000 1.184 90 V N -1.934 117.818 119.914 -0.271 0.000 3.307 90 V HA 0.033 4.158 4.120 0.008 0.000 0.244 90 V C 0.643 176.450 176.094 -0.478 0.000 1.196 90 V CA 0.626 62.593 62.300 -0.555 0.000 1.132 90 V CB 0.118 31.138 31.823 -1.337 0.000 0.875 90 V HN 0.517 nan 8.190 nan 0.000 0.468 91 c N 2.633 121.066 118.600 -0.278 0.000 2.648 91 c HA 0.102 4.677 4.570 0.008 0.000 0.419 91 c C 2.114 176.124 174.090 -0.134 0.000 1.352 91 c CA -0.576 55.684 56.329 -0.114 0.000 1.816 91 c CB 0.138 42.661 42.510 0.022 0.000 2.598 91 c HN 0.528 nan 8.230 nan 0.000 0.598 92 E N 2.066 122.147 120.200 -0.198 0.000 2.065 92 E HA -0.229 4.126 4.350 0.008 0.000 0.201 92 E C 1.541 178.082 176.600 -0.097 0.000 1.016 92 E CA 1.973 58.207 56.400 -0.277 0.000 0.818 92 E CB -0.472 28.731 29.700 -0.828 0.000 0.749 92 E HN 0.872 nan 8.360 nan 0.000 0.453 93 Y N 0.619 120.938 120.300 0.032 0.000 2.274 93 Y HA -0.052 4.502 4.550 0.007 0.000 0.290 93 Y C 2.456 178.375 175.900 0.031 0.000 1.145 93 Y CA 0.821 58.957 58.100 0.060 0.000 1.203 93 Y CB -0.663 37.845 38.460 0.079 0.000 0.984 93 Y HN 0.092 nan 8.280 nan 0.000 0.533 94 A N -0.643 122.260 122.820 0.138 0.000 1.975 94 A HA 0.178 4.503 4.320 0.008 0.000 0.215 94 A C 2.315 179.915 177.584 0.027 0.000 1.170 94 A CA 0.992 53.056 52.037 0.046 0.000 0.656 94 A CB -0.850 18.148 19.000 -0.002 0.000 0.821 94 A HN 0.291 nan 8.150 nan 0.000 0.449 95 A N -0.205 122.620 122.820 0.008 0.000 2.168 95 A HA 0.367 4.692 4.320 0.008 0.000 0.215 95 A C 2.212 179.891 177.584 0.160 0.000 1.152 95 A CA 1.413 53.432 52.037 -0.030 0.000 0.716 95 A CB -0.637 18.194 19.000 -0.281 0.000 0.794 95 A HN 0.768 nan 8.150 nan 0.000 0.465 96 A N 1.386 124.380 122.820 0.291 0.000 1.824 96 A HA -0.013 4.312 4.320 0.008 0.000 0.215 96 A C 0.509 178.258 177.584 0.276 0.000 1.209 96 A CA 1.486 53.763 52.037 0.400 0.000 0.614 96 A CB -1.566 17.594 19.000 0.267 0.000 0.852 96 A HN 0.451 nan 8.150 nan 0.000 0.447 97 P HA -0.144 nan 4.420 nan 0.000 0.215 97 P C 1.627 178.929 177.300 0.004 0.000 1.157 97 P CA 2.070 65.190 63.100 0.034 0.000 0.874 97 P CB -0.391 31.302 31.700 -0.011 0.000 0.790 98 V N 1.020 120.945 119.914 0.019 0.000 2.324 98 V HA -0.288 3.837 4.120 0.008 0.000 0.250 98 V C 2.951 179.060 176.094 0.025 0.000 1.060 98 V CA 2.418 64.719 62.300 0.002 0.000 1.042 98 V CB -1.865 29.967 31.823 0.015 0.000 0.650 98 V HN 0.149 nan 8.190 nan 0.000 0.450 99 A N -0.013 122.875 122.820 0.113 0.000 1.851 99 A HA -0.249 4.076 4.320 0.008 0.000 0.216 99 A C 2.378 180.027 177.584 0.109 0.000 1.195 99 A CA 2.092 54.242 52.037 0.188 0.000 0.622 99 A CB -0.591 18.661 19.000 0.421 0.000 0.831 99 A HN 0.499 nan 8.150 nan 0.000 0.444 100 R N -0.682 119.859 120.500 0.068 0.000 2.112 100 R HA -0.154 4.191 4.340 0.008 0.000 0.242 100 R C 2.161 178.352 176.300 -0.183 0.000 1.137 100 R CA 1.766 57.798 56.100 -0.113 0.000 0.944 100 R CB -0.743 29.466 30.300 -0.151 0.000 0.857 100 R HN 0.523 nan 8.270 nan 0.000 0.435 101 L N 0.147 121.219 121.223 -0.250 0.000 2.127 101 L HA -0.202 4.143 4.340 0.008 0.000 0.211 101 L C 2.678 179.292 176.870 -0.428 0.000 1.089 101 L CA 1.176 55.713 54.840 -0.506 0.000 0.757 101 L CB -0.566 41.102 42.059 -0.652 0.000 0.899 101 L HN 0.323 nan 8.230 nan 0.000 0.434 102 A N -0.739 121.977 122.820 -0.173 0.000 1.902 102 A HA -0.190 4.135 4.320 0.008 0.000 0.217 102 A C 2.480 179.968 177.584 -0.161 0.000 1.181 102 A CA 2.058 54.073 52.037 -0.037 0.000 0.623 102 A CB -0.507 18.522 19.000 0.048 0.000 0.818 102 A HN 0.404 nan 8.150 nan 0.000 0.443 103 S N -1.215 114.343 115.700 -0.237 0.000 2.368 103 S HA -0.162 4.313 4.470 0.008 0.000 0.224 103 S C 1.904 176.286 174.600 -0.363 0.000 1.029 103 S CA 1.502 59.411 58.200 -0.485 0.000 0.988 103 S CB -0.516 62.560 63.200 -0.207 0.000 0.838 103 S HN 0.854 nan 8.310 nan 0.000 0.462 104 H N -0.173 118.706 119.070 -0.318 0.000 2.387 104 H HA -0.071 4.490 4.556 0.008 0.000 0.299 104 H C 1.053 176.355 175.328 -0.043 0.000 1.090 104 H CA 1.616 57.520 56.048 -0.239 0.000 1.332 104 H CB -0.079 29.451 29.762 -0.386 0.000 1.386 104 H HN 0.391 nan 8.280 nan 0.000 0.516 105 W N 0.744 121.966 121.300 -0.129 0.000 3.353 105 W HA 0.234 4.899 4.660 0.008 0.000 0.304 105 W C 0.356 176.803 176.519 -0.119 0.000 1.273 105 W CA 0.487 57.750 57.345 -0.137 0.000 1.773 105 W CB -0.646 28.796 29.460 -0.030 0.000 1.095 105 W HN 0.316 nan 8.180 nan 0.000 0.676 106 D N 0.251 120.649 120.400 -0.003 0.000 2.870 106 D HA -0.184 4.461 4.640 0.008 0.000 0.228 106 D C -0.429 175.996 176.300 0.208 0.000 1.147 106 D CA 0.643 54.685 54.000 0.070 0.000 0.757 106 D CB -1.202 39.672 40.800 0.124 0.000 1.091 106 D HN 0.045 nan 8.370 nan 0.000 0.429 107 L N 0.240 121.574 121.223 0.185 0.000 2.295 107 L HA 0.537 4.882 4.340 0.008 0.000 0.285 107 L C -1.809 175.192 176.870 0.219 0.000 1.035 107 L CA -1.827 53.128 54.840 0.192 0.000 0.806 107 L CB 1.411 43.585 42.059 0.191 0.000 1.214 107 L HN -0.087 nan 8.230 nan 0.000 0.426 108 P HA 0.178 nan 4.420 nan 0.000 0.278 108 P C -1.080 176.247 177.300 0.046 0.000 1.238 108 P CA -0.456 62.697 63.100 0.088 0.000 0.794 108 P CB 1.719 33.413 31.700 -0.010 0.000 0.955 109 M N 3.319 122.966 119.600 0.078 0.000 2.151 109 M HA 0.356 4.841 4.480 0.008 0.000 0.290 109 M C -1.922 174.411 176.300 0.056 0.000 0.965 109 M CA -0.965 54.370 55.300 0.057 0.000 0.930 109 M CB 1.150 33.799 32.600 0.082 0.000 1.560 109 M HN 0.123 nan 8.290 nan 0.000 0.438 110 L N 3.069 124.315 121.223 0.037 0.000 2.334 110 L HA 0.766 5.111 4.340 0.008 0.000 0.276 110 L C -0.539 176.355 176.870 0.039 0.000 1.014 110 L CA -0.047 54.818 54.840 0.042 0.000 0.815 110 L CB 2.151 44.245 42.059 0.058 0.000 1.268 110 L HN 0.734 nan 8.230 nan 0.000 0.428 111 S N 1.054 116.708 115.700 -0.077 0.000 2.543 111 S HA 0.676 5.151 4.470 0.008 0.000 0.273 111 S C -0.072 174.296 174.600 -0.386 0.000 1.152 111 S CA 0.010 58.101 58.200 -0.181 0.000 0.910 111 S CB 1.461 64.580 63.200 -0.136 0.000 1.105 111 S HN 0.715 nan 8.310 nan 0.000 0.465 112 A N 3.064 125.459 122.820 -0.707 0.000 2.327 112 A HA 0.619 4.944 4.320 0.008 0.000 0.228 112 A C 0.961 178.406 177.584 -0.231 0.000 1.275 112 A CA 0.618 52.353 52.037 -0.504 0.000 0.875 112 A CB -0.795 17.812 19.000 -0.655 0.000 0.925 112 A HN 1.063 nan 8.150 nan 0.000 0.493 113 G N -2.978 105.637 108.800 -0.308 0.000 3.257 113 G HA2 0.558 4.523 3.960 0.008 0.000 0.205 113 G HA3 0.558 4.523 3.960 0.008 0.000 0.205 113 G C 0.457 175.113 174.900 -0.407 0.000 1.234 113 G CA -0.134 44.765 45.100 -0.335 0.000 0.918 113 G HN 1.497 nan 8.290 nan 0.000 0.602 114 A N -1.464 121.062 122.820 -0.491 0.000 2.519 114 A HA -0.102 4.223 4.320 0.008 0.000 0.297 114 A C 1.060 178.303 177.584 -0.568 0.000 1.472 114 A CA 0.898 52.481 52.037 -0.756 0.000 0.739 114 A CB -1.541 16.767 19.000 -1.152 0.000 1.096 114 A HN 0.859 nan 8.150 nan 0.000 0.414 115 L N -0.482 120.525 121.223 -0.360 0.000 2.509 115 L HA 0.330 4.676 4.340 0.008 0.000 0.222 115 L C 1.917 178.722 176.870 -0.108 0.000 1.123 115 L CA 1.292 55.902 54.840 -0.383 0.000 0.856 115 L CB -1.282 40.285 42.059 -0.820 0.000 0.985 115 L HN 0.914 nan 8.230 nan 0.000 0.456 116 A N -0.265 122.589 122.820 0.056 0.000 2.547 116 A HA 0.320 4.645 4.320 0.008 0.000 0.233 116 A C 1.624 179.268 177.584 0.101 0.000 1.067 116 A CA 0.599 52.707 52.037 0.118 0.000 0.763 116 A CB 0.149 18.994 19.000 -0.258 0.000 1.007 116 A HN 0.342 nan 8.150 nan 0.000 0.506 117 A N 1.571 124.429 122.820 0.063 0.000 2.172 117 A HA 0.204 4.529 4.320 0.008 0.000 0.216 117 A C 2.013 179.478 177.584 -0.198 0.000 1.154 117 A CA 1.665 53.684 52.037 -0.029 0.000 0.701 117 A CB -0.825 18.176 19.000 0.002 0.000 0.789 117 A HN 1.378 nan 8.150 nan 0.000 0.465 118 G N -1.158 107.472 108.800 -0.284 0.000 2.448 118 G HA2 -0.056 3.909 3.960 0.008 0.000 0.218 118 G HA3 -0.056 3.909 3.960 0.008 0.000 0.218 118 G C 0.974 175.442 174.900 -0.720 0.000 1.135 118 G CA 0.607 45.398 45.100 -0.515 0.000 0.784 118 G HN 0.500 nan 8.290 nan 0.000 0.543 119 F N 0.428 120.059 119.950 -0.531 0.000 2.816 119 F HA 0.195 4.726 4.527 0.008 0.000 0.302 119 F C 2.459 178.061 175.800 -0.330 0.000 1.178 119 F CA 0.265 57.888 58.000 -0.628 0.000 1.421 119 F CB 0.096 38.736 39.000 -0.601 0.000 1.114 119 F HN 0.153 nan 8.300 nan 0.000 0.573 120 Q N -0.171 119.478 119.800 -0.251 0.000 2.079 120 Q HA -0.137 4.208 4.340 0.008 0.000 0.200 120 Q C 0.396 176.411 176.000 0.025 0.000 0.974 120 Q CA 1.009 56.722 55.803 -0.149 0.000 0.840 120 Q CB 0.031 28.670 28.738 -0.165 0.000 0.898 120 Q HN 0.331 nan 8.270 nan 0.000 0.430 121 H N 0.771 119.899 119.070 0.097 0.000 3.224 121 H HA 0.124 4.685 4.556 0.009 0.000 0.265 121 H C -0.200 175.258 175.328 0.217 0.000 1.461 121 H CA 0.273 56.399 56.048 0.129 0.000 1.509 121 H CB 0.017 29.847 29.762 0.114 0.000 1.686 121 H HN 0.184 nan 8.280 nan 0.000 0.514 122 K N 1.208 121.786 120.400 0.297 0.000 2.446 122 K HA 0.034 4.359 4.320 0.008 0.000 0.203 122 K C 0.544 177.321 176.600 0.295 0.000 1.027 122 K CA -0.128 56.363 56.287 0.339 0.000 1.166 122 K CB 0.719 33.453 32.500 0.391 0.000 0.869 122 K HN 0.373 nan 8.250 nan 0.000 0.504 123 D N 0.541 121.075 120.400 0.223 0.000 2.264 123 D HA -0.094 4.551 4.640 0.008 0.000 0.208 123 D C 1.311 177.687 176.300 0.127 0.000 0.966 123 D CA 1.165 55.263 54.000 0.162 0.000 0.864 123 D CB 0.560 41.430 40.800 0.116 0.000 0.933 123 D HN 0.146 nan 8.370 nan 0.000 0.499 124 S N -0.988 114.781 115.700 0.115 0.000 4.848 124 S HA -0.027 4.449 4.470 0.008 0.000 0.151 124 S C 1.357 175.954 174.600 -0.006 0.000 1.055 124 S CA 0.081 58.313 58.200 0.054 0.000 1.208 124 S CB -0.193 63.019 63.200 0.019 0.000 2.035 124 S HN -0.042 nan 8.310 nan 0.000 0.792 125 E N 0.017 120.140 120.200 -0.129 0.000 2.119 125 E HA -0.240 4.115 4.350 0.008 0.000 0.221 125 E C 0.159 176.499 176.600 -0.433 0.000 1.062 125 E CA 2.325 58.484 56.400 -0.402 0.000 0.894 125 E CB -0.332 28.943 29.700 -0.709 0.000 0.785 125 E HN 0.707 nan 8.360 nan 0.000 0.472 126 Y N 0.124 120.501 120.300 0.129 0.000 2.867 126 Y HA 0.164 4.719 4.550 0.009 0.000 0.351 126 Y C 1.600 177.653 175.900 0.255 0.000 1.046 126 Y CA -0.091 58.122 58.100 0.188 0.000 1.520 126 Y CB 0.340 38.933 38.460 0.221 0.000 1.337 126 Y HN 0.104 nan 8.280 nan 0.000 0.525 127 S N -1.672 114.225 115.700 0.328 0.000 2.447 127 S HA -0.176 4.299 4.470 0.008 0.000 0.233 127 S C 0.738 175.579 174.600 0.401 0.000 1.006 127 S CA 1.088 59.518 58.200 0.382 0.000 0.957 127 S CB -0.310 63.080 63.200 0.316 0.000 0.773 127 S HN 0.515 nan 8.310 nan 0.000 0.507 128 H N 0.227 119.384 119.070 0.145 0.000 2.487 128 H HA 0.562 5.123 4.556 0.008 0.000 0.290 128 H C -0.628 174.795 175.328 0.158 0.000 1.081 128 H CA -0.819 55.282 56.048 0.087 0.000 1.116 128 H CB 0.050 29.839 29.762 0.045 0.000 1.560 128 H HN 0.297 nan 8.280 nan 0.000 0.548 129 L N 1.074 122.519 121.223 0.370 0.000 2.296 129 L HA 0.469 4.814 4.340 0.008 0.000 0.286 129 L C -0.357 176.712 176.870 0.332 0.000 1.023 129 L CA -0.093 54.916 54.840 0.280 0.000 0.812 129 L CB 1.392 43.589 42.059 0.230 0.000 1.223 129 L HN -0.051 nan 8.230 nan 0.000 0.421 130 T N 5.455 120.148 114.554 0.231 0.000 2.809 130 T HA 0.516 4.871 4.350 0.008 0.000 0.284 130 T C -0.393 174.316 174.700 0.014 0.000 0.992 130 T CA -0.553 61.676 62.100 0.216 0.000 0.957 130 T CB 0.871 69.930 68.868 0.317 0.000 0.942 130 T HN 0.474 nan 8.240 nan 0.000 0.439 131 R N 2.389 122.837 120.500 -0.087 0.000 2.229 131 R HA 0.366 4.711 4.340 0.008 0.000 0.332 131 R C 1.304 177.516 176.300 -0.146 0.000 0.989 131 R CA -0.455 55.549 56.100 -0.161 0.000 0.842 131 R CB 1.108 31.276 30.300 -0.219 0.000 1.119 131 R HN 0.544 nan 8.270 nan 0.000 0.456 132 V N -0.291 119.533 119.914 -0.149 0.000 3.235 132 V HA 0.231 4.356 4.120 0.008 0.000 0.259 132 V C 0.875 176.876 176.094 -0.155 0.000 1.133 132 V CA 0.424 62.653 62.300 -0.117 0.000 1.128 132 V CB -0.032 31.735 31.823 -0.093 0.000 0.757 132 V HN 0.606 nan 8.190 nan 0.000 0.469 133 A N 1.130 123.837 122.820 -0.189 0.000 2.295 133 A HA 0.779 5.104 4.320 0.008 0.000 0.318 133 A C -2.703 174.775 177.584 -0.177 0.000 1.134 133 A CA -1.938 49.994 52.037 -0.175 0.000 0.827 133 A CB 0.148 19.051 19.000 -0.162 0.000 1.136 133 A HN 0.329 nan 8.150 nan 0.000 0.493 134 P HA 0.285 nan 4.420 nan 0.000 0.265 134 P C 0.045 177.260 177.300 -0.143 0.000 1.222 134 P CA 0.334 63.342 63.100 -0.153 0.000 0.767 134 P CB 0.631 32.202 31.700 -0.214 0.000 0.801 135 A N 3.641 126.367 122.820 -0.158 0.000 2.387 135 A HA 0.039 4.365 4.320 0.008 0.000 0.251 135 A C 0.748 178.231 177.584 -0.168 0.000 1.113 135 A CA 0.281 52.183 52.037 -0.225 0.000 0.794 135 A CB -0.414 18.492 19.000 -0.157 0.000 1.069 135 A HN 0.584 nan 8.150 nan 0.000 0.506 136 Y N 0.150 120.463 120.300 0.022 0.000 2.133 136 Y HA -0.102 4.452 4.550 0.008 0.000 0.287 136 Y C 2.788 178.673 175.900 -0.026 0.000 1.134 136 Y CA 1.578 59.680 58.100 0.003 0.000 1.133 136 Y CB -0.513 37.932 38.460 -0.025 0.000 0.987 136 Y HN 0.677 nan 8.280 nan 0.000 0.502 137 A N 0.672 123.559 122.820 0.112 0.000 1.971 137 A HA -0.296 4.029 4.320 0.008 0.000 0.222 137 A C 2.175 179.794 177.584 0.058 0.000 1.182 137 A CA 2.008 54.074 52.037 0.049 0.000 0.649 137 A CB -0.490 18.527 19.000 0.027 0.000 0.818 137 A HN 0.270 nan 8.150 nan 0.000 0.458 138 K N -0.910 119.549 120.400 0.098 0.000 2.002 138 K HA -0.130 4.195 4.320 0.008 0.000 0.209 138 K C 2.048 178.774 176.600 0.211 0.000 1.048 138 K CA 1.454 57.861 56.287 0.200 0.000 0.930 138 K CB -0.696 31.954 32.500 0.249 0.000 0.714 138 K HN 0.616 nan 8.250 nan 0.000 0.438 139 M N 0.777 120.425 119.600 0.080 0.000 2.267 139 M HA -0.104 4.382 4.480 0.008 0.000 0.263 139 M C 1.730 177.790 176.300 -0.399 0.000 1.063 139 M CA 1.770 56.708 55.300 -0.602 0.000 1.090 139 M CB -0.651 31.626 32.600 -0.538 0.000 1.392 139 M HN 0.168 nan 8.290 nan 0.000 0.422 140 G N -0.721 107.972 108.800 -0.178 0.000 2.551 140 G HA2 -0.145 3.820 3.960 0.008 0.000 0.216 140 G HA3 -0.145 3.820 3.960 0.008 0.000 0.216 140 G C 1.333 176.195 174.900 -0.064 0.000 1.137 140 G CA 0.201 45.201 45.100 -0.167 0.000 0.798 140 G HN 0.549 nan 8.290 nan 0.000 0.536 141 E N -0.499 119.692 120.200 -0.014 0.000 2.150 141 E HA -0.013 4.343 4.350 0.008 0.000 0.193 141 E C 2.301 178.849 176.600 -0.086 0.000 0.985 141 E CA 0.449 56.875 56.400 0.042 0.000 0.814 141 E CB -0.083 29.716 29.700 0.165 0.000 0.752 141 E HN 0.367 nan 8.360 nan 0.000 0.466 142 M N -0.032 119.441 119.600 -0.212 0.000 2.098 142 M HA -0.143 4.342 4.480 0.008 0.000 0.262 142 M C 1.878 177.835 176.300 -0.571 0.000 1.072 142 M CA 1.301 56.190 55.300 -0.685 0.000 1.133 142 M CB -0.070 32.249 32.600 -0.468 0.000 1.344 142 M HN 0.154 nan 8.290 nan 0.000 0.414 143 M N 0.758 120.150 119.600 -0.347 0.000 2.108 143 M HA -0.212 4.273 4.480 0.008 0.000 0.261 143 M C 2.279 178.560 176.300 -0.032 0.000 1.066 143 M CA 1.309 56.503 55.300 -0.177 0.000 1.107 143 M CB -1.686 30.819 32.600 -0.159 0.000 1.356 143 M HN 0.401 nan 8.290 nan 0.000 0.406 144 L N 0.232 121.450 121.223 -0.007 0.000 2.012 144 L HA -0.188 4.157 4.340 0.008 0.000 0.210 144 L C 2.359 179.128 176.870 -0.167 0.000 1.073 144 L CA 2.224 56.963 54.840 -0.168 0.000 0.748 144 L CB -0.932 41.066 42.059 -0.100 0.000 0.891 144 L HN 0.262 nan 8.230 nan 0.000 0.431 145 A N 0.086 122.761 122.820 -0.241 0.000 1.845 145 A HA -0.248 4.078 4.320 0.008 0.000 0.215 145 A C 2.182 179.582 177.584 -0.307 0.000 1.195 145 A CA 1.669 53.551 52.037 -0.260 0.000 0.616 145 A CB -1.046 17.689 19.000 -0.441 0.000 0.832 145 A HN 0.469 nan 8.150 nan 0.000 0.443 146 L N -1.378 119.533 121.223 -0.521 0.000 2.051 146 L HA -0.188 4.157 4.340 0.008 0.000 0.214 146 L C 2.149 178.866 176.870 -0.255 0.000 1.076 146 L CA 2.049 56.539 54.840 -0.584 0.000 0.758 146 L CB -1.049 40.652 42.059 -0.596 0.000 0.890 146 L HN 0.349 nan 8.230 nan 0.000 0.433 147 F N 0.102 119.858 119.950 -0.324 0.000 2.146 147 F HA -0.101 4.430 4.527 0.008 0.000 0.298 147 F C 2.576 178.253 175.800 -0.205 0.000 1.096 147 F CA 1.378 59.241 58.000 -0.228 0.000 1.275 147 F CB -0.395 38.474 39.000 -0.217 0.000 1.008 147 F HN 0.060 nan 8.300 nan 0.000 0.480 148 R N -1.203 119.299 120.500 0.003 0.000 2.285 148 R HA -0.144 4.201 4.340 0.008 0.000 0.213 148 R C 2.015 178.296 176.300 -0.032 0.000 1.068 148 R CA 0.699 56.803 56.100 0.007 0.000 1.004 148 R CB -0.568 29.741 30.300 0.014 0.000 0.873 148 R HN 0.482 nan 8.270 nan 0.000 0.467 149 H N -0.366 118.556 119.070 -0.246 0.000 2.329 149 H HA -0.038 4.523 4.556 0.008 0.000 0.306 149 H C 1.104 176.004 175.328 -0.713 0.000 1.062 149 H CA 1.225 57.065 56.048 -0.347 0.000 1.364 149 H CB 0.321 29.964 29.762 -0.198 0.000 1.409 149 H HN 0.216 nan 8.280 nan 0.000 0.519 150 H N -0.431 118.111 119.070 -0.879 0.000 2.563 150 H HA 0.030 4.591 4.556 0.009 0.000 0.272 150 H C 0.074 174.837 175.328 -0.941 0.000 1.005 150 H CA 1.109 56.448 56.048 -1.182 0.000 1.171 150 H CB -0.205 28.281 29.762 -2.126 0.000 1.351 150 H HN 0.617 nan 8.280 nan 0.000 0.602 151 H N -4.415 114.435 119.070 -0.367 0.000 3.415 151 H HA -0.176 4.385 4.556 0.009 0.000 0.213 151 H C -0.184 175.126 175.328 -0.029 0.000 1.091 151 H CA 0.068 56.015 56.048 -0.168 0.000 1.182 151 H CB -1.313 28.368 29.762 -0.135 0.000 1.160 151 H HN 0.285 nan 8.280 nan 0.000 0.319 152 W N 1.050 122.335 121.300 -0.026 0.000 2.089 152 W HA 0.272 4.937 4.660 0.008 0.000 0.355 152 W C 1.484 178.041 176.519 0.064 0.000 1.305 152 W CA 0.572 57.876 57.345 -0.068 0.000 1.281 152 W CB 0.150 29.387 29.460 -0.371 0.000 1.183 152 W HN 0.237 nan 8.180 nan 0.000 0.604 153 S N -0.905 115.000 115.700 0.343 0.000 2.617 153 S HA 0.295 4.770 4.470 0.008 0.000 0.278 153 S C 0.188 174.922 174.600 0.224 0.000 1.082 153 S CA -0.512 57.823 58.200 0.226 0.000 1.228 153 S CB 0.728 64.003 63.200 0.125 0.000 1.130 153 S HN 0.435 nan 8.310 nan 0.000 0.621 154 R N 0.924 121.582 120.500 0.265 0.000 2.778 154 R HA 0.909 5.254 4.340 0.008 0.000 0.277 154 R C -1.023 175.477 176.300 0.334 0.000 0.977 154 R CA -0.273 55.987 56.100 0.268 0.000 0.950 154 R CB 2.036 32.444 30.300 0.181 0.000 1.165 154 R HN 0.347 nan 8.270 nan 0.000 0.474 155 A N 0.666 123.665 122.820 0.298 0.000 2.604 155 A HA 0.734 5.059 4.320 0.008 0.000 0.295 155 A C -1.758 175.922 177.584 0.160 0.000 1.067 155 A CA -0.664 51.536 52.037 0.273 0.000 0.683 155 A CB 1.935 21.143 19.000 0.347 0.000 1.281 155 A HN 0.715 nan 8.150 nan 0.000 0.407 156 A N 1.430 124.328 122.820 0.130 0.000 2.318 156 A HA 0.699 5.024 4.320 0.008 0.000 0.317 156 A C -0.785 176.866 177.584 0.111 0.000 1.159 156 A CA -0.414 51.691 52.037 0.112 0.000 0.799 156 A CB 0.362 19.431 19.000 0.114 0.000 1.194 156 A HN 0.933 nan 8.150 nan 0.000 0.479 157 L N 3.322 124.607 121.223 0.104 0.000 2.264 157 L HA 0.449 4.794 4.340 0.008 0.000 0.287 157 L C -0.798 176.220 176.870 0.247 0.000 1.039 157 L CA -0.731 54.174 54.840 0.108 0.000 0.829 157 L CB 1.022 43.089 42.059 0.013 0.000 1.211 157 L HN 0.362 nan 8.230 nan 0.000 0.427 158 V N 4.647 124.718 119.914 0.263 0.000 2.328 158 V HA 0.421 4.546 4.120 0.008 0.000 0.278 158 V C -0.441 175.840 176.094 0.311 0.000 1.021 158 V CA -0.516 61.976 62.300 0.320 0.000 0.838 158 V CB 0.698 32.733 31.823 0.354 0.000 0.999 158 V HN 0.634 nan 8.190 nan 0.000 0.447 159 Y N 2.300 122.607 120.300 0.011 0.000 2.669 159 Y HA 0.845 5.399 4.550 0.007 0.000 0.335 159 Y C -0.145 175.366 175.900 -0.650 0.000 1.116 159 Y CA -1.205 56.782 58.100 -0.188 0.000 1.081 159 Y CB 1.784 40.135 38.460 -0.183 0.000 1.297 159 Y HN 0.377 nan 8.280 nan 0.000 0.484 160 S N 0.650 116.025 115.700 -0.542 0.000 2.608 160 S HA 0.478 4.953 4.470 0.008 0.000 0.291 160 S C -1.609 172.811 174.600 -0.300 0.000 1.146 160 S CA -0.431 57.268 58.200 -0.834 0.000 1.043 160 S CB 0.994 63.864 63.200 -0.549 0.000 1.037 160 S HN 0.772 nan 8.310 nan 0.000 0.520 161 D N 1.642 121.848 120.400 -0.323 0.000 2.375 161 D HA 0.235 4.880 4.640 0.008 0.000 0.241 161 D C -0.397 175.833 176.300 -0.117 0.000 1.361 161 D CA -0.470 53.448 54.000 -0.136 0.000 0.995 161 D CB 1.124 41.846 40.800 -0.130 0.000 1.312 161 D HN 0.626 nan 8.370 nan 0.000 0.576 162 D N 1.978 122.345 120.400 -0.055 0.000 2.349 162 D HA -0.038 4.607 4.640 0.008 0.000 0.224 162 D C 0.433 176.721 176.300 -0.019 0.000 1.029 162 D CA -0.082 53.904 54.000 -0.024 0.000 0.879 162 D CB 0.149 40.961 40.800 0.020 0.000 0.906 162 D HN 0.142 nan 8.370 nan 0.000 0.528 163 K N -0.861 119.513 120.400 -0.043 0.000 3.020 163 K HA -0.182 4.143 4.320 0.008 0.000 0.266 163 K C -0.078 176.524 176.600 0.003 0.000 1.067 163 K CA 0.420 56.677 56.287 -0.051 0.000 0.780 163 K CB -1.402 31.054 32.500 -0.073 0.000 1.220 163 K HN 0.321 nan 8.250 nan 0.000 0.483 164 L N -0.764 120.505 121.223 0.076 0.000 3.112 164 L HA 0.165 4.510 4.340 0.008 0.000 0.166 164 L C 1.977 179.018 176.870 0.285 0.000 1.170 164 L CA 0.882 55.791 54.840 0.116 0.000 0.854 164 L CB -0.244 41.870 42.059 0.092 0.000 1.424 164 L HN 0.112 nan 8.230 nan 0.000 0.542 165 E N -0.176 120.193 120.200 0.281 0.000 2.290 165 E HA 0.132 4.487 4.350 0.008 0.000 0.197 165 E C -0.130 176.708 176.600 0.397 0.000 0.948 165 E CA -0.020 56.600 56.400 0.368 0.000 0.895 165 E CB 0.441 30.322 29.700 0.302 0.000 0.865 165 E HN 0.177 nan 8.360 nan 0.000 0.486 166 R N 1.093 121.738 120.500 0.243 0.000 3.516 166 R HA -0.211 4.134 4.340 0.008 0.000 0.271 166 R C 0.433 176.866 176.300 0.222 0.000 1.098 166 R CA 0.367 56.539 56.100 0.120 0.000 0.732 166 R CB -2.125 28.083 30.300 -0.152 0.000 1.152 166 R HN 0.221 nan 8.270 nan 0.000 0.455 167 N N 0.492 119.360 118.700 0.279 0.000 2.061 167 N HA -0.180 4.565 4.740 0.008 0.000 0.193 167 N C 1.618 177.193 175.510 0.107 0.000 1.030 167 N CA 1.920 55.149 53.050 0.298 0.000 0.856 167 N CB -0.318 38.346 38.487 0.294 0.000 1.023 167 N HN 0.431 nan 8.380 nan 0.000 0.424 168 c N 0.416 119.045 118.600 0.049 0.000 2.440 168 c HA -0.098 4.477 4.570 0.008 0.000 0.278 168 c C 2.590 176.541 174.090 -0.231 0.000 1.295 168 c CA -0.074 56.217 56.329 -0.062 0.000 1.738 168 c CB -1.342 41.178 42.510 0.017 0.000 1.987 168 c HN 0.495 nan 8.230 nan 0.000 0.492 169 Y N 0.846 120.957 120.300 -0.315 0.000 2.097 169 Y HA -0.251 4.303 4.550 0.007 0.000 0.282 169 Y C 2.010 177.515 175.900 -0.658 0.000 1.152 169 Y CA 2.027 59.759 58.100 -0.613 0.000 1.136 169 Y CB -0.675 37.456 38.460 -0.548 0.000 0.975 169 Y HN 0.296 nan 8.280 nan 0.000 0.498 170 F N 0.293 120.010 119.950 -0.388 0.000 2.171 170 F HA -0.178 4.353 4.527 0.007 0.000 0.300 170 F C 2.489 177.794 175.800 -0.825 0.000 1.090 170 F CA 1.776 59.470 58.000 -0.511 0.000 1.293 170 F CB -1.329 37.569 39.000 -0.170 0.000 1.013 170 F HN 0.004 nan 8.300 nan 0.000 0.486 171 T N 0.567 114.615 114.554 -0.844 0.000 2.607 171 T HA -0.216 4.139 4.350 0.008 0.000 0.267 171 T C 1.976 176.301 174.700 -0.626 0.000 1.049 171 T CA 1.442 62.875 62.100 -1.111 0.000 1.162 171 T CB -0.696 67.808 68.868 -0.606 0.000 0.863 171 T HN 0.028 nan 8.240 nan 0.000 0.424 172 L N 1.117 121.997 121.223 -0.571 0.000 2.362 172 L HA 0.042 4.387 4.340 0.008 0.000 0.219 172 L C 2.440 178.993 176.870 -0.530 0.000 1.134 172 L CA 1.276 55.802 54.840 -0.523 0.000 0.807 172 L CB -0.696 41.023 42.059 -0.566 0.000 0.927 172 L HN 0.355 nan 8.230 nan 0.000 0.447 173 E N -0.692 119.141 120.200 -0.612 0.000 2.110 173 E HA -0.200 4.155 4.350 0.008 0.000 0.193 173 E C 2.185 178.646 176.600 -0.231 0.000 0.988 173 E CA 1.073 57.185 56.400 -0.481 0.000 0.804 173 E CB -0.182 29.201 29.700 -0.528 0.000 0.745 173 E HN 0.508 nan 8.360 nan 0.000 0.458 174 G N 0.521 109.202 108.800 -0.199 0.000 2.421 174 G HA2 -0.229 3.736 3.960 0.008 0.000 0.216 174 G HA3 -0.229 3.736 3.960 0.008 0.000 0.216 174 G C 1.650 176.444 174.900 -0.177 0.000 1.171 174 G CA 0.931 45.979 45.100 -0.087 0.000 0.775 174 G HN 0.231 nan 8.290 nan 0.000 0.543 175 V N 0.543 120.266 119.914 -0.318 0.000 2.332 175 V HA -0.236 3.889 4.120 0.008 0.000 0.248 175 V C 2.382 178.141 176.094 -0.559 0.000 1.055 175 V CA 2.442 64.400 62.300 -0.570 0.000 1.038 175 V CB -0.711 30.660 31.823 -0.753 0.000 0.651 175 V HN 0.586 nan 8.190 nan 0.000 0.450 176 H N 0.271 119.076 119.070 -0.441 0.000 2.276 176 H HA -0.117 4.444 4.556 0.009 0.000 0.301 176 H C 2.402 177.647 175.328 -0.138 0.000 1.073 176 H CA 1.972 57.847 56.048 -0.287 0.000 1.311 176 H CB -0.034 29.566 29.762 -0.269 0.000 1.379 176 H HN 0.281 nan 8.280 nan 0.000 0.494 177 E N -0.011 120.168 120.200 -0.036 0.000 2.108 177 E HA -0.186 4.169 4.350 0.008 0.000 0.203 177 E C 2.492 179.060 176.600 -0.053 0.000 1.022 177 E CA 1.510 57.893 56.400 -0.029 0.000 0.823 177 E CB -0.521 29.187 29.700 0.013 0.000 0.744 177 E HN 0.356 nan 8.360 nan 0.000 0.456 178 V N 0.421 120.316 119.914 -0.031 0.000 2.323 178 V HA -0.186 3.939 4.120 0.008 0.000 0.244 178 V C 2.188 178.345 176.094 0.106 0.000 1.041 178 V CA 1.469 63.791 62.300 0.037 0.000 1.025 178 V CB -0.587 31.273 31.823 0.062 0.000 0.656 178 V HN 0.214 nan 8.190 nan 0.000 0.451 179 F N -0.618 119.191 119.950 -0.236 0.000 2.269 179 F HA -0.202 4.331 4.527 0.010 0.000 0.301 179 F C 2.763 178.414 175.800 -0.249 0.000 1.082 179 F CA 0.768 58.615 58.000 -0.256 0.000 1.360 179 F CB -0.057 38.755 39.000 -0.313 0.000 1.041 179 F HN 0.182 nan 8.300 nan 0.000 0.512 180 Q N 0.567 120.286 119.800 -0.135 0.000 2.016 180 Q HA -0.176 4.169 4.340 0.008 0.000 0.200 180 Q C 2.185 178.130 176.000 -0.092 0.000 0.978 180 Q CA 1.292 56.972 55.803 -0.205 0.000 0.833 180 Q CB -0.453 28.084 28.738 -0.335 0.000 0.895 180 Q HN 0.383 nan 8.270 nan 0.000 0.427 181 E N 0.764 120.927 120.200 -0.062 0.000 2.049 181 E HA -0.190 4.165 4.350 0.008 0.000 0.198 181 E C 1.728 178.307 176.600 -0.034 0.000 1.007 181 E CA 1.003 57.384 56.400 -0.033 0.000 0.809 181 E CB -0.056 29.635 29.700 -0.014 0.000 0.749 181 E HN 0.344 nan 8.360 nan 0.000 0.450 182 E N -0.718 119.454 120.200 -0.046 0.000 2.409 182 E HA -0.058 4.297 4.350 0.008 0.000 0.198 182 E C 1.439 178.003 176.600 -0.060 0.000 1.024 182 E CA 0.832 57.196 56.400 -0.060 0.000 0.861 182 E CB 0.064 29.704 29.700 -0.100 0.000 0.788 182 E HN 0.472 nan 8.360 nan 0.000 0.521 183 G N 0.786 109.554 108.800 -0.053 0.000 2.217 183 G HA2 -0.291 3.674 3.960 0.008 0.000 0.246 183 G HA3 -0.291 3.674 3.960 0.008 0.000 0.246 183 G C 0.412 175.300 174.900 -0.020 0.000 0.990 183 G CA 0.206 45.288 45.100 -0.029 0.000 0.627 183 G HN 0.255 nan 8.290 nan 0.000 0.522 184 L N 2.186 123.364 121.223 -0.074 0.000 2.578 184 L HA 0.118 4.463 4.340 0.008 0.000 0.279 184 L C 1.382 178.283 176.870 0.052 0.000 1.227 184 L CA -0.271 54.532 54.840 -0.060 0.000 0.900 184 L CB 0.244 42.114 42.059 -0.314 0.000 1.144 184 L HN 0.353 nan 8.230 nan 0.000 0.496 185 H N 3.200 122.283 119.070 0.021 0.000 2.707 185 H HA 0.218 4.780 4.556 0.009 0.000 0.359 185 H C -0.749 174.635 175.328 0.094 0.000 1.113 185 H CA -0.016 56.061 56.048 0.049 0.000 1.422 185 H CB 1.052 30.842 29.762 0.046 0.000 1.443 185 H HN 0.700 nan 8.280 nan 0.000 0.591 186 T N 1.680 115.954 114.554 -0.466 0.000 2.971 186 T HA 0.320 4.675 4.350 0.008 0.000 0.304 186 T C -0.780 173.767 174.700 -0.256 0.000 1.038 186 T CA -1.047 60.932 62.100 -0.202 0.000 1.007 186 T CB 1.303 70.167 68.868 -0.008 0.000 1.055 186 T HN 0.420 nan 8.240 nan 0.000 0.451 187 S N 2.258 117.917 115.700 -0.068 0.000 2.442 187 S HA 0.622 5.097 4.470 0.008 0.000 0.297 187 S C -0.390 174.258 174.600 0.081 0.000 1.131 187 S CA -0.692 57.518 58.200 0.017 0.000 1.092 187 S CB 0.144 63.397 63.200 0.089 0.000 0.998 187 S HN 0.599 nan 8.310 nan 0.000 0.478 188 I N 3.899 124.529 120.570 0.101 0.000 2.339 188 I HA 0.363 4.538 4.170 0.008 0.000 0.290 188 I C -0.837 175.412 176.117 0.220 0.000 0.994 188 I CA -0.466 60.928 61.300 0.156 0.000 1.191 188 I CB 0.813 38.880 38.000 0.111 0.000 1.343 188 I HN 0.577 nan 8.210 nan 0.000 0.458 189 Y N 6.544 126.878 120.300 0.057 0.000 2.329 189 Y HA 0.661 5.216 4.550 0.008 0.000 0.328 189 Y C -0.277 175.514 175.900 -0.181 0.000 0.992 189 Y CA -0.946 57.149 58.100 -0.009 0.000 1.151 189 Y CB 1.604 40.089 38.460 0.041 0.000 1.150 189 Y HN 0.637 nan 8.280 nan 0.000 0.450 190 S N 6.082 121.298 115.700 -0.805 0.000 2.568 190 S HA 0.927 5.402 4.470 0.008 0.000 0.302 190 S C -1.097 173.041 174.600 -0.770 0.000 1.082 190 S CA -0.476 57.075 58.200 -1.081 0.000 1.009 190 S CB 1.838 64.381 63.200 -1.094 0.000 1.069 190 S HN 0.724 nan 8.310 nan 0.000 0.500 191 F N -1.135 118.417 119.950 -0.662 0.000 2.693 191 F HA 0.654 5.183 4.527 0.004 0.000 0.309 191 F C -1.507 174.146 175.800 -0.245 0.000 1.129 191 F CA -1.047 56.703 58.000 -0.417 0.000 0.948 191 F CB 0.962 39.740 39.000 -0.370 0.000 1.315 191 F HN 0.485 nan 8.300 nan 0.000 0.447 192 D N 1.931 122.323 120.400 -0.013 0.000 2.412 192 D HA 0.170 4.816 4.640 0.008 0.000 0.224 192 D C 0.710 177.090 176.300 0.134 0.000 1.093 192 D CA -0.034 53.942 54.000 -0.039 0.000 0.850 192 D CB 1.462 42.245 40.800 -0.028 0.000 1.046 192 D HN 0.875 nan 8.370 nan 0.000 0.507 193 E N 1.230 121.504 120.200 0.122 0.000 2.047 193 E HA -0.217 4.138 4.350 0.008 0.000 0.191 193 E C 1.546 178.211 176.600 0.110 0.000 0.987 193 E CA 1.420 57.950 56.400 0.216 0.000 0.799 193 E CB -0.508 29.321 29.700 0.214 0.000 0.752 193 E HN 0.463 nan 8.360 nan 0.000 0.449 194 T N 0.213 114.803 114.554 0.061 0.000 2.624 194 T HA -0.248 4.107 4.350 0.008 0.000 0.268 194 T C 1.150 175.874 174.700 0.041 0.000 1.041 194 T CA 1.438 63.563 62.100 0.043 0.000 1.159 194 T CB -0.491 68.393 68.868 0.026 0.000 0.863 194 T HN 0.083 nan 8.240 nan 0.000 0.434 195 K N 1.337 121.760 120.400 0.039 0.000 2.284 195 K HA 0.133 4.458 4.320 0.008 0.000 0.243 195 K C 0.243 176.867 176.600 0.041 0.000 1.075 195 K CA -0.549 55.757 56.287 0.033 0.000 0.868 195 K CB -0.025 32.489 32.500 0.024 0.000 1.157 195 K HN 0.266 nan 8.250 nan 0.000 0.512 196 D N 1.127 121.545 120.400 0.031 0.000 2.493 196 D HA -0.020 4.625 4.640 0.008 0.000 0.240 196 D C -0.598 175.721 176.300 0.032 0.000 1.142 196 D CA 0.529 54.545 54.000 0.026 0.000 0.872 196 D CB 0.444 41.255 40.800 0.018 0.000 1.173 196 D HN 0.169 nan 8.370 nan 0.000 0.467 197 L N 3.275 124.510 121.223 0.021 0.000 2.257 197 L HA 0.162 4.507 4.340 0.008 0.000 0.290 197 L C 0.481 177.333 176.870 -0.031 0.000 1.044 197 L CA -0.343 54.496 54.840 -0.003 0.000 0.810 197 L CB 1.116 43.172 42.059 -0.005 0.000 1.193 197 L HN 0.283 nan 8.230 nan 0.000 0.425 198 D N 3.136 123.506 120.400 -0.050 0.000 3.088 198 D HA 0.212 4.857 4.640 0.008 0.000 0.310 198 D C 1.332 177.581 176.300 -0.084 0.000 1.351 198 D CA -0.251 53.722 54.000 -0.044 0.000 0.921 198 D CB 0.326 41.118 40.800 -0.013 0.000 1.045 198 D HN 0.418 nan 8.370 nan 0.000 0.504 199 L N -0.122 121.026 121.223 -0.124 0.000 2.123 199 L HA -0.241 4.104 4.340 0.008 0.000 0.217 199 L C 2.200 179.007 176.870 -0.105 0.000 1.081 199 L CA 1.239 55.980 54.840 -0.164 0.000 0.772 199 L CB -0.554 41.423 42.059 -0.136 0.000 0.890 199 L HN 0.275 nan 8.230 nan 0.000 0.437 200 E N 0.618 120.785 120.200 -0.056 0.000 2.114 200 E HA -0.286 4.069 4.350 0.008 0.000 0.199 200 E C 1.759 178.328 176.600 -0.052 0.000 1.008 200 E CA 1.832 58.222 56.400 -0.018 0.000 0.810 200 E CB -0.166 29.536 29.700 0.003 0.000 0.739 200 E HN 0.425 nan 8.360 nan 0.000 0.456 201 D N -0.641 119.726 120.400 -0.055 0.000 2.084 201 D HA -0.138 4.507 4.640 0.008 0.000 0.194 201 D C 1.905 178.107 176.300 -0.164 0.000 0.990 201 D CA 1.341 55.296 54.000 -0.075 0.000 0.826 201 D CB -0.152 40.655 40.800 0.011 0.000 0.971 201 D HN 0.169 nan 8.370 nan 0.000 0.453 202 I N 0.758 121.271 120.570 -0.094 0.000 2.065 202 I HA -0.320 3.856 4.170 0.008 0.000 0.236 202 I C 2.632 178.636 176.117 -0.188 0.000 1.028 202 I CA 1.027 62.270 61.300 -0.094 0.000 1.299 202 I CB -1.613 36.327 38.000 -0.101 0.000 1.015 202 I HN -0.000 nan 8.210 nan 0.000 0.396 203 V N 0.759 120.590 119.914 -0.138 0.000 2.317 203 V HA -0.323 3.802 4.120 0.008 0.000 0.251 203 V C 2.763 178.735 176.094 -0.205 0.000 1.065 203 V CA 2.237 64.450 62.300 -0.144 0.000 1.049 203 V CB -0.957 30.806 31.823 -0.098 0.000 0.651 203 V HN 0.364 nan 8.190 nan 0.000 0.450 204 R N 0.340 120.710 120.500 -0.217 0.000 2.080 204 R HA -0.145 4.200 4.340 0.008 0.000 0.236 204 R C 2.326 178.507 176.300 -0.199 0.000 1.137 204 R CA 1.953 57.923 56.100 -0.217 0.000 0.943 204 R CB -0.470 29.724 30.300 -0.176 0.000 0.846 204 R HN 0.590 nan 8.270 nan 0.000 0.431 205 N N 0.408 118.946 118.700 -0.270 0.000 2.166 205 N HA -0.156 4.590 4.740 0.008 0.000 0.186 205 N C 1.767 177.177 175.510 -0.167 0.000 1.019 205 N CA 1.124 54.006 53.050 -0.281 0.000 0.856 205 N CB -0.156 37.986 38.487 -0.575 0.000 0.993 205 N HN 0.154 nan 8.380 nan 0.000 0.426 206 I N 2.251 122.735 120.570 -0.144 0.000 2.069 206 I HA -0.293 3.882 4.170 0.008 0.000 0.237 206 I C 2.380 178.516 176.117 0.032 0.000 1.053 206 I CA 1.446 62.727 61.300 -0.030 0.000 1.311 206 I CB -1.315 36.680 38.000 -0.009 0.000 1.030 206 I HN 0.337 nan 8.210 nan 0.000 0.398 207 Q N 0.786 120.571 119.800 -0.024 0.000 2.561 207 Q HA -0.017 4.328 4.340 0.008 0.000 0.217 207 Q C 1.735 177.773 176.000 0.062 0.000 0.980 207 Q CA 1.314 57.171 55.803 0.091 0.000 0.927 207 Q CB -0.232 28.480 28.738 -0.043 0.000 0.980 207 Q HN 0.475 nan 8.270 nan 0.000 0.525 208 A N 1.010 123.831 122.820 0.001 0.000 1.920 208 A HA 0.032 4.357 4.320 0.008 0.000 0.209 208 A C 2.010 179.597 177.584 0.005 0.000 1.229 208 A CA 0.677 52.705 52.037 -0.015 0.000 0.671 208 A CB -0.348 18.619 19.000 -0.055 0.000 0.886 208 A HN 0.464 nan 8.150 nan 0.000 0.461 209 S N 0.213 115.922 115.700 0.015 0.000 2.269 209 S HA 0.154 4.629 4.470 0.008 0.000 0.167 209 S C 0.652 175.276 174.600 0.040 0.000 1.319 209 S CA 0.504 58.729 58.200 0.041 0.000 2.086 209 S CB -0.494 62.740 63.200 0.057 0.000 0.582 209 S HN 0.332 nan 8.310 nan 0.000 0.360 210 E N -0.115 120.115 120.200 0.050 0.000 2.302 210 E HA 0.520 4.875 4.350 0.008 0.000 0.255 210 E C 1.127 177.699 176.600 -0.047 0.000 1.099 210 E CA -0.658 55.742 56.400 0.001 0.000 0.929 210 E CB 0.524 30.240 29.700 0.027 0.000 1.203 210 E HN 0.271 nan 8.360 nan 0.000 0.459 211 R N -0.383 120.002 120.500 -0.192 0.000 2.290 211 R HA 0.254 4.599 4.340 0.008 0.000 0.197 211 R C -0.316 175.750 176.300 -0.391 0.000 0.913 211 R CA 0.096 55.972 56.100 -0.373 0.000 1.040 211 R CB 0.174 30.183 30.300 -0.485 0.000 0.992 211 R HN 0.146 nan 8.270 nan 0.000 0.500 212 V N 1.627 121.317 119.914 -0.374 0.000 2.448 212 V HA 0.388 4.513 4.120 0.008 0.000 0.295 212 V C -0.194 175.826 176.094 -0.124 0.000 1.025 212 V CA -0.846 61.188 62.300 -0.443 0.000 0.859 212 V CB 2.434 33.771 31.823 -0.809 0.000 0.988 212 V HN -0.257 nan 8.190 nan 0.000 0.431 213 V N 6.064 125.944 119.914 -0.056 0.000 2.540 213 V HA 0.540 4.665 4.120 0.008 0.000 0.302 213 V C -0.390 175.862 176.094 0.264 0.000 1.035 213 V CA -0.453 61.911 62.300 0.108 0.000 0.873 213 V CB 2.045 33.940 31.823 0.120 0.000 0.992 213 V HN 0.710 nan 8.190 nan 0.000 0.428 214 I N 5.514 126.208 120.570 0.208 0.000 2.359 214 I HA 0.476 4.651 4.170 0.008 0.000 0.284 214 I C -0.140 176.067 176.117 0.150 0.000 1.018 214 I CA -0.127 61.281 61.300 0.180 0.000 1.173 214 I CB 1.219 39.222 38.000 0.004 0.000 1.326 214 I HN 0.470 nan 8.210 nan 0.000 0.462 215 M N 5.122 124.838 119.600 0.193 0.000 2.613 215 M HA 0.605 5.090 4.480 0.008 0.000 0.301 215 M C -0.578 175.796 176.300 0.123 0.000 1.205 215 M CA -0.595 54.811 55.300 0.176 0.000 0.950 215 M CB 2.340 35.056 32.600 0.194 0.000 1.585 215 M HN 0.609 nan 8.290 nan 0.000 0.490 216 c N 1.700 120.378 118.600 0.130 0.000 2.947 216 c HA 0.892 5.467 4.570 0.008 0.000 0.401 216 c C -1.430 172.722 174.090 0.103 0.000 1.019 216 c CA 0.053 56.437 56.329 0.091 0.000 1.230 216 c CB 0.094 42.620 42.510 0.027 0.000 1.644 216 c HN 1.113 nan 8.230 nan 0.000 0.523 217 A N 3.556 126.442 122.820 0.109 0.000 2.452 217 A HA 0.758 5.083 4.320 0.008 0.000 0.294 217 A C -0.285 177.372 177.584 0.121 0.000 1.010 217 A CA 0.209 52.311 52.037 0.109 0.000 0.613 217 A CB -0.066 19.039 19.000 0.175 0.000 1.363 217 A HN 2.329 nan 8.150 nan 0.000 0.463 218 S N 0.744 116.514 115.700 0.117 0.000 2.561 218 S HA 0.220 4.696 4.470 0.008 0.000 0.294 218 S C 1.198 175.871 174.600 0.121 0.000 1.294 218 S CA 0.493 58.762 58.200 0.115 0.000 1.055 218 S CB 0.555 63.815 63.200 0.100 0.000 0.819 218 S HN 1.469 nan 8.310 nan 0.000 0.503 219 S N 2.476 118.249 115.700 0.122 0.000 2.380 219 S HA -0.191 4.284 4.470 0.008 0.000 0.229 219 S C 1.272 175.955 174.600 0.138 0.000 1.043 219 S CA 1.978 60.259 58.200 0.135 0.000 1.038 219 S CB -0.724 62.555 63.200 0.131 0.000 0.872 219 S HN 0.879 nan 8.310 nan 0.000 0.456 220 D N 0.692 121.161 120.400 0.115 0.000 2.117 220 D HA -0.039 4.606 4.640 0.008 0.000 0.198 220 D C 2.145 178.505 176.300 0.101 0.000 0.982 220 D CA 1.307 55.370 54.000 0.105 0.000 0.828 220 D CB -0.619 40.231 40.800 0.082 0.000 0.967 220 D HN 0.296 nan 8.370 nan 0.000 0.464 221 T N 0.412 115.031 114.554 0.108 0.000 2.746 221 T HA -0.115 4.240 4.350 0.008 0.000 0.267 221 T C 1.850 176.603 174.700 0.089 0.000 1.039 221 T CA 0.481 62.649 62.100 0.114 0.000 1.142 221 T CB -0.187 68.792 68.868 0.186 0.000 0.866 221 T HN 0.032 nan 8.240 nan 0.000 0.444 222 I N 0.935 121.562 120.570 0.094 0.000 2.286 222 I HA -0.074 4.101 4.170 0.008 0.000 0.248 222 I C 2.477 178.587 176.117 -0.012 0.000 1.115 222 I CA 1.072 62.392 61.300 0.033 0.000 1.392 222 I CB -0.459 37.557 38.000 0.027 0.000 1.065 222 I HN 0.106 nan 8.210 nan 0.000 0.418 223 R N -0.015 120.549 120.500 0.105 0.000 2.082 223 R HA -0.179 4.166 4.340 0.008 0.000 0.234 223 R C 2.454 178.788 176.300 0.056 0.000 1.136 223 R CA 2.044 58.263 56.100 0.199 0.000 0.935 223 R CB -0.311 30.131 30.300 0.237 0.000 0.842 223 R HN 0.272 nan 8.270 nan 0.000 0.430 224 S N 0.785 116.496 115.700 0.018 0.000 2.372 224 S HA -0.185 4.290 4.470 0.008 0.000 0.227 224 S C 1.922 176.470 174.600 -0.086 0.000 1.044 224 S CA 1.704 59.880 58.200 -0.040 0.000 1.050 224 S CB -0.298 62.883 63.200 -0.031 0.000 0.901 224 S HN 0.328 nan 8.310 nan 0.000 0.447 225 I N 0.893 121.402 120.570 -0.101 0.000 2.286 225 I HA -0.176 3.999 4.170 0.008 0.000 0.248 225 I C 2.272 178.248 176.117 -0.236 0.000 1.115 225 I CA 0.888 62.093 61.300 -0.158 0.000 1.392 225 I CB -0.322 37.593 38.000 -0.142 0.000 1.065 225 I HN 0.286 nan 8.210 nan 0.000 0.418 226 M N 0.162 119.607 119.600 -0.258 0.000 2.229 226 M HA -0.108 4.377 4.480 0.008 0.000 0.264 226 M C 2.310 178.495 176.300 -0.193 0.000 1.063 226 M CA 1.685 56.773 55.300 -0.353 0.000 1.114 226 M CB -0.877 31.496 32.600 -0.379 0.000 1.387 226 M HN 0.242 nan 8.290 nan 0.000 0.420 227 L N -1.138 120.022 121.223 -0.105 0.000 1.993 227 L HA -0.144 4.201 4.340 0.008 0.000 0.206 227 L C 2.446 179.285 176.870 -0.052 0.000 1.074 227 L CA 0.729 55.533 54.840 -0.060 0.000 0.746 227 L CB -1.013 40.980 42.059 -0.110 0.000 0.896 227 L HN 0.002 nan 8.230 nan 0.000 0.435 228 V N 0.658 120.518 119.914 -0.090 0.000 2.313 228 V HA -0.387 3.739 4.120 0.008 0.000 0.253 228 V C 2.677 178.763 176.094 -0.013 0.000 1.070 228 V CA 2.139 64.397 62.300 -0.072 0.000 1.057 228 V CB -1.138 30.648 31.823 -0.060 0.000 0.653 228 V HN 0.550 nan 8.190 nan 0.000 0.450 229 A N -1.092 121.696 122.820 -0.054 0.000 2.016 229 A HA -0.169 4.156 4.320 0.008 0.000 0.217 229 A C 2.058 179.641 177.584 -0.002 0.000 1.162 229 A CA 1.591 53.603 52.037 -0.041 0.000 0.662 229 A CB -0.662 18.203 19.000 -0.226 0.000 0.812 229 A HN 0.737 nan 8.150 nan 0.000 0.450 230 H N 0.553 119.547 119.070 -0.127 0.000 2.299 230 H HA -0.093 4.468 4.556 0.009 0.000 0.302 230 H C 2.161 177.439 175.328 -0.083 0.000 1.078 230 H CA 1.905 57.893 56.048 -0.099 0.000 1.323 230 H CB -0.162 29.529 29.762 -0.118 0.000 1.381 230 H HN 0.337 nan 8.280 nan 0.000 0.498 231 R N 0.124 120.519 120.500 -0.175 0.000 2.249 231 R HA -0.162 4.183 4.340 0.008 0.000 0.230 231 R C 0.586 176.706 176.300 -0.300 0.000 1.121 231 R CA 1.502 57.434 56.100 -0.281 0.000 0.997 231 R CB -0.650 29.502 30.300 -0.247 0.000 0.867 231 R HN 0.559 nan 8.270 nan 0.000 0.465 232 H N -0.343 118.650 119.070 -0.129 0.000 2.529 232 H HA 0.153 4.714 4.556 0.008 0.000 0.277 232 H C 0.602 175.877 175.328 -0.088 0.000 1.004 232 H CA 0.623 56.612 56.048 -0.099 0.000 1.167 232 H CB 0.258 29.962 29.762 -0.097 0.000 1.445 232 H HN 0.500 nan 8.280 nan 0.000 0.554 233 G N 1.678 110.452 108.800 -0.044 0.000 2.305 233 G HA2 -0.320 3.646 3.960 0.008 0.000 0.287 233 G HA3 -0.320 3.646 3.960 0.008 0.000 0.287 233 G C 0.968 175.907 174.900 0.065 0.000 1.036 233 G CA 0.723 45.804 45.100 -0.032 0.000 0.887 233 G HN 0.407 nan 8.290 nan 0.000 0.505 234 M N -0.086 119.555 119.600 0.069 0.000 2.441 234 M HA 0.095 4.580 4.480 0.008 0.000 0.244 234 M C 2.146 178.600 176.300 0.257 0.000 1.122 234 M CA 1.297 56.659 55.300 0.103 0.000 1.041 234 M CB 0.269 32.723 32.600 -0.245 0.000 1.438 234 M HN 0.356 nan 8.290 nan 0.000 0.484 235 T N -3.024 111.651 114.554 0.202 0.000 3.278 235 T HA 0.198 4.553 4.350 0.008 0.000 0.251 235 T C 1.176 175.984 174.700 0.180 0.000 1.039 235 T CA -0.034 62.206 62.100 0.233 0.000 0.935 235 T CB -0.165 68.853 68.868 0.250 0.000 1.034 235 T HN 0.078 nan 8.240 nan 0.000 0.575 236 S N 0.684 116.481 115.700 0.161 0.000 2.503 236 S HA 0.473 4.948 4.470 0.008 0.000 0.217 236 S C 1.683 176.339 174.600 0.093 0.000 0.999 236 S CA 0.229 58.493 58.200 0.107 0.000 0.914 236 S CB 0.245 63.493 63.200 0.079 0.000 0.782 236 S HN 0.875 nan 8.310 nan 0.000 0.520 237 G N 1.040 109.907 108.800 0.112 0.000 2.456 237 G HA2 -0.094 3.871 3.960 0.008 0.000 0.208 237 G HA3 -0.094 3.871 3.960 0.008 0.000 0.208 237 G C 0.087 175.002 174.900 0.026 0.000 1.004 237 G CA 0.027 45.169 45.100 0.069 0.000 0.791 237 G HN 0.336 nan 8.290 nan 0.000 0.537 238 D N -0.447 119.977 120.400 0.039 0.000 2.327 238 D HA 0.205 4.850 4.640 0.008 0.000 0.205 238 D C 0.194 176.256 176.300 -0.397 0.000 0.989 238 D CA 0.805 54.716 54.000 -0.148 0.000 0.873 238 D CB 0.529 41.258 40.800 -0.118 0.000 0.955 238 D HN 0.456 nan 8.370 nan 0.000 0.515 239 Y N -0.014 120.197 120.300 -0.148 0.000 2.562 239 Y HA 0.581 5.137 4.550 0.010 0.000 0.343 239 Y C -0.131 175.516 175.900 -0.422 0.000 1.025 239 Y CA -1.442 56.438 58.100 -0.368 0.000 1.082 239 Y CB 1.853 39.989 38.460 -0.540 0.000 1.264 239 Y HN -0.268 nan 8.280 nan 0.000 0.478 240 A N 2.477 125.027 122.820 -0.451 0.000 2.311 240 A HA 0.754 5.079 4.320 0.008 0.000 0.306 240 A C -1.675 175.597 177.584 -0.519 0.000 1.189 240 A CA -0.479 51.327 52.037 -0.385 0.000 0.791 240 A CB -0.121 18.670 19.000 -0.349 0.000 1.172 240 A HN 0.591 nan 8.150 nan 0.000 0.481 241 F N 1.520 121.347 119.950 -0.205 0.000 2.443 241 F HA 0.757 5.291 4.527 0.012 0.000 0.335 241 F C -0.340 175.228 175.800 -0.387 0.000 1.104 241 F CA -0.272 57.632 58.000 -0.159 0.000 1.013 241 F CB 1.757 40.671 39.000 -0.143 0.000 1.136 241 F HN 0.485 nan 8.300 nan 0.000 0.470 242 F N 1.782 121.842 119.950 0.183 0.000 2.599 242 F HA 0.479 5.011 4.527 0.008 0.000 0.311 242 F C -0.693 175.162 175.800 0.091 0.000 1.076 242 F CA -1.066 57.002 58.000 0.113 0.000 0.937 242 F CB 2.162 41.223 39.000 0.101 0.000 1.282 242 F HN 0.444 nan 8.300 nan 0.000 0.460 243 N N 1.349 120.197 118.700 0.246 0.000 2.369 243 N HA 0.413 5.159 4.740 0.008 0.000 0.287 243 N C -1.770 173.811 175.510 0.117 0.000 1.067 243 N CA -0.451 52.688 53.050 0.149 0.000 0.888 243 N CB 1.931 40.474 38.487 0.093 0.000 1.616 243 N HN 0.362 nan 8.380 nan 0.000 0.482 244 I N 0.787 121.400 120.570 0.072 0.000 2.371 244 I HA 0.227 4.402 4.170 0.008 0.000 0.290 244 I C 0.407 176.559 176.117 0.058 0.000 1.028 244 I CA 0.269 61.588 61.300 0.033 0.000 1.345 244 I CB 0.598 38.583 38.000 -0.025 0.000 1.407 244 I HN 0.658 nan 8.210 nan 0.000 0.501 245 E N 5.702 125.934 120.200 0.054 0.000 3.074 245 E HA 0.292 4.648 4.350 0.008 0.000 0.287 245 E C 0.190 176.794 176.600 0.007 0.000 1.194 245 E CA 0.009 56.453 56.400 0.073 0.000 0.836 245 E CB 0.480 30.244 29.700 0.106 0.000 1.468 245 E HN 0.596 nan 8.360 nan 0.000 0.383 246 L N 1.734 122.881 121.223 -0.126 0.000 2.313 246 L HA 0.089 4.434 4.340 0.008 0.000 0.214 246 L C 1.035 177.506 176.870 -0.664 0.000 1.119 246 L CA 0.723 55.302 54.840 -0.435 0.000 0.809 246 L CB -0.060 41.558 42.059 -0.734 0.000 0.933 246 L HN 0.457 nan 8.230 nan 0.000 0.449 247 F N -1.894 118.129 119.950 0.121 0.000 2.680 247 F HA 0.172 4.702 4.527 0.006 0.000 0.290 247 F C 1.531 177.413 175.800 0.137 0.000 1.114 247 F CA -0.033 58.026 58.000 0.099 0.000 1.333 247 F CB 0.091 39.173 39.000 0.137 0.000 1.091 247 F HN -0.030 nan 8.300 nan 0.000 0.606 248 N N 0.245 119.112 118.700 0.279 0.000 2.541 248 N HA 0.023 4.768 4.740 0.008 0.000 0.297 248 N C -0.523 175.096 175.510 0.181 0.000 1.503 248 N CA 0.166 53.350 53.050 0.224 0.000 0.919 248 N CB 0.406 39.020 38.487 0.211 0.000 1.305 248 N HN -0.084 nan 8.380 nan 0.000 0.501 249 S N 0.224 116.029 115.700 0.175 0.000 2.485 249 S HA 0.319 4.795 4.470 0.008 0.000 0.312 249 S C 0.576 175.328 174.600 0.252 0.000 1.102 249 S CA -0.188 58.130 58.200 0.196 0.000 1.066 249 S CB -0.310 62.987 63.200 0.162 0.000 1.102 249 S HN 0.326 nan 8.310 nan 0.000 0.519 250 S N 2.076 117.911 115.700 0.224 0.000 2.631 250 S HA 0.098 4.573 4.470 0.008 0.000 0.248 250 S C 1.148 175.762 174.600 0.023 0.000 0.949 250 S CA -0.217 58.060 58.200 0.128 0.000 1.470 250 S CB -0.434 62.817 63.200 0.085 0.000 1.248 250 S HN 0.480 nan 8.310 nan 0.000 0.662 251 S N 1.826 117.588 115.700 0.104 0.000 2.423 251 S HA 0.108 4.583 4.470 0.008 0.000 0.231 251 S C 0.764 175.372 174.600 0.013 0.000 1.014 251 S CA 0.564 58.781 58.200 0.028 0.000 0.965 251 S CB -0.530 62.697 63.200 0.045 0.000 0.785 251 S HN 0.851 nan 8.310 nan 0.000 0.495 252 Y N 0.355 120.662 120.300 0.011 0.000 2.459 252 Y HA 0.480 5.034 4.550 0.007 0.000 0.349 252 Y C 1.389 177.297 175.900 0.012 0.000 1.266 252 Y CA -0.248 57.865 58.100 0.021 0.000 1.483 252 Y CB -0.126 38.379 38.460 0.074 0.000 1.362 252 Y HN 0.137 nan 8.280 nan 0.000 0.628 253 G N 1.367 110.151 108.800 -0.027 0.000 2.225 253 G HA2 -0.375 3.590 3.960 0.008 0.000 0.254 253 G HA3 -0.375 3.590 3.960 0.008 0.000 0.254 253 G C 0.374 175.210 174.900 -0.107 0.000 0.988 253 G CA 0.834 45.846 45.100 -0.147 0.000 0.625 253 G HN 0.965 nan 8.290 nan 0.000 0.527 254 D N -1.129 119.199 120.400 -0.119 0.000 2.218 254 D HA 0.435 5.080 4.640 0.008 0.000 0.307 254 D C 0.876 177.013 176.300 -0.273 0.000 1.086 254 D CA 1.720 55.626 54.000 -0.157 0.000 0.886 254 D CB 0.493 41.192 40.800 -0.168 0.000 1.645 254 D HN 1.650 nan 8.370 nan 0.000 0.523 255 G N 0.100 108.721 108.800 -0.299 0.000 3.393 255 G HA2 0.037 4.002 3.960 0.008 0.000 0.676 255 G HA3 0.037 4.002 3.960 0.008 0.000 0.676 255 G C 0.558 175.027 174.900 -0.719 0.000 1.224 255 G CA 0.158 44.843 45.100 -0.692 0.000 1.109 255 G HN 0.429 nan 8.290 nan 0.000 0.519 256 S N 0.675 116.138 115.700 -0.395 0.000 2.522 256 S HA -0.003 4.472 4.470 0.008 0.000 0.227 256 S C 1.785 176.192 174.600 -0.323 0.000 0.986 256 S CA 1.457 59.565 58.200 -0.154 0.000 0.929 256 S CB -0.371 62.944 63.200 0.190 0.000 0.769 256 S HN 1.183 nan 8.310 nan 0.000 0.529 257 W N 1.654 122.646 121.300 -0.513 0.000 2.588 257 W HA 0.395 5.061 4.660 0.009 0.000 0.277 257 W C 0.668 176.955 176.519 -0.387 0.000 1.221 257 W CA -0.479 56.287 57.345 -0.965 0.000 1.355 257 W CB -0.814 27.962 29.460 -1.140 0.000 1.083 257 W HN 0.140 nan 8.180 nan 0.000 0.581 258 K N 1.970 121.816 120.400 -0.923 0.000 2.527 258 K HA -0.087 4.238 4.320 0.008 0.000 0.278 258 K C 0.725 177.166 176.600 -0.265 0.000 0.981 258 K CA 0.635 56.545 56.287 -0.629 0.000 1.009 258 K CB 0.541 32.386 32.500 -1.093 0.000 0.895 258 K HN -0.153 nan 8.250 nan 0.000 0.493 259 R N 1.932 122.379 120.500 -0.088 0.000 2.471 259 R HA 0.098 4.443 4.340 0.008 0.000 0.326 259 R C 0.549 176.840 176.300 -0.015 0.000 0.875 259 R CA 0.563 56.637 56.100 -0.043 0.000 1.102 259 R CB 0.634 30.940 30.300 0.010 0.000 1.749 259 R HN 1.047 nan 8.270 nan 0.000 0.487 260 G N 1.569 110.365 108.800 -0.006 0.000 2.168 260 G HA2 -0.299 3.666 3.960 0.008 0.000 0.263 260 G HA3 -0.299 3.666 3.960 0.008 0.000 0.263 260 G C 0.090 175.003 174.900 0.020 0.000 0.977 260 G CA 0.924 46.027 45.100 0.004 0.000 0.659 260 G HN 0.391 nan 8.290 nan 0.000 0.533 261 D N 0.030 120.455 120.400 0.041 0.000 2.387 261 D HA 0.310 4.955 4.640 0.008 0.000 0.251 261 D C 1.849 178.170 176.300 0.036 0.000 1.141 261 D CA 0.082 54.109 54.000 0.045 0.000 0.987 261 D CB 0.578 41.431 40.800 0.087 0.000 1.116 261 D HN 0.349 nan 8.370 nan 0.000 0.491 262 K N 0.534 120.915 120.400 -0.032 0.000 2.167 262 K HA -0.066 4.259 4.320 0.008 0.000 0.203 262 K C 1.607 178.174 176.600 -0.055 0.000 1.052 262 K CA 0.833 57.069 56.287 -0.085 0.000 0.956 262 K CB -0.100 32.283 32.500 -0.194 0.000 0.735 262 K HN 0.385 nan 8.250 nan 0.000 0.451 263 H N 1.496 120.613 119.070 0.078 0.000 2.563 263 H HA -0.000 4.557 4.556 0.003 0.000 0.272 263 H C 0.593 175.987 175.328 0.111 0.000 1.005 263 H CA 0.700 56.799 56.048 0.085 0.000 1.171 263 H CB -0.139 29.660 29.762 0.061 0.000 1.351 263 H HN 0.316 nan 8.280 nan 0.000 0.602 264 D N -0.021 120.517 120.400 0.230 0.000 2.280 264 D HA -0.178 4.467 4.640 0.008 0.000 0.206 264 D C 1.719 178.191 176.300 0.285 0.000 0.988 264 D CA 0.706 54.882 54.000 0.293 0.000 0.886 264 D CB -0.201 40.767 40.800 0.279 0.000 0.914 264 D HN 0.264 nan 8.370 nan 0.000 0.473 265 F N 1.018 120.988 119.950 0.033 0.000 2.188 265 F HA 0.100 4.631 4.527 0.006 0.000 0.289 265 F C 2.059 177.782 175.800 -0.129 0.000 1.082 265 F CA 0.917 58.873 58.000 -0.074 0.000 1.282 265 F CB -0.287 38.695 39.000 -0.031 0.000 1.060 265 F HN -0.144 nan 8.300 nan 0.000 0.493 266 E N 0.365 120.514 120.200 -0.086 0.000 2.058 266 E HA -0.240 4.115 4.350 0.008 0.000 0.194 266 E C 2.340 178.704 176.600 -0.394 0.000 0.997 266 E CA 1.320 57.571 56.400 -0.248 0.000 0.801 266 E CB -0.464 29.248 29.700 0.020 0.000 0.746 266 E HN 0.443 nan 8.360 nan 0.000 0.450 267 A N 1.735 124.454 122.820 -0.168 0.000 1.859 267 A HA -0.332 3.993 4.320 0.008 0.000 0.217 267 A C 2.081 179.460 177.584 -0.341 0.000 1.198 267 A CA 2.135 54.098 52.037 -0.123 0.000 0.629 267 A CB -0.616 18.393 19.000 0.016 0.000 0.830 267 A HN 0.142 nan 8.150 nan 0.000 0.446 268 K N -0.939 119.064 120.400 -0.660 0.000 2.074 268 K HA -0.245 4.080 4.320 0.008 0.000 0.209 268 K C 2.321 178.442 176.600 -0.798 0.000 1.048 268 K CA 1.765 57.226 56.287 -1.377 0.000 0.926 268 K CB -0.178 31.299 32.500 -1.705 0.000 0.713 268 K HN 0.581 nan 8.250 nan 0.000 0.444 269 Q N -0.022 119.356 119.800 -0.704 0.000 1.975 269 Q HA -0.176 4.169 4.340 0.008 0.000 0.205 269 Q C 2.273 178.020 176.000 -0.422 0.000 0.990 269 Q CA 1.735 57.192 55.803 -0.576 0.000 0.845 269 Q CB -0.541 27.783 28.738 -0.691 0.000 0.913 269 Q HN 0.448 nan 8.270 nan 0.000 0.420 270 A N 0.515 122.978 122.820 -0.595 0.000 1.892 270 A HA -0.223 4.102 4.320 0.008 0.000 0.218 270 A C 1.917 179.456 177.584 -0.076 0.000 1.188 270 A CA 1.642 53.488 52.037 -0.319 0.000 0.631 270 A CB -1.143 17.653 19.000 -0.340 0.000 0.822 270 A HN 0.392 nan 8.150 nan 0.000 0.447 271 Y N 1.459 121.631 120.300 -0.213 0.000 2.465 271 Y HA -0.195 4.358 4.550 0.007 0.000 0.289 271 Y C 2.966 178.835 175.900 -0.052 0.000 1.150 271 Y CA 0.965 59.017 58.100 -0.079 0.000 1.293 271 Y CB -0.644 37.843 38.460 0.045 0.000 0.977 271 Y HN 0.544 nan 8.280 nan 0.000 0.556 272 S N -0.945 114.776 115.700 0.035 0.000 2.419 272 S HA -0.174 4.301 4.470 0.008 0.000 0.235 272 S C 1.777 176.403 174.600 0.042 0.000 1.019 272 S CA 1.320 59.534 58.200 0.022 0.000 0.982 272 S CB -0.727 62.460 63.200 -0.023 0.000 0.789 272 S HN 0.433 nan 8.310 nan 0.000 0.490 273 S N 0.050 115.780 115.700 0.051 0.000 2.572 273 S HA 0.452 4.927 4.470 0.008 0.000 0.228 273 S C -0.168 174.468 174.600 0.061 0.000 0.963 273 S CA -0.716 57.536 58.200 0.086 0.000 0.939 273 S CB -0.192 63.125 63.200 0.195 0.000 0.804 273 S HN 0.420 nan 8.310 nan 0.000 0.480 274 L N 2.528 123.741 121.223 -0.017 0.000 2.298 274 L HA 0.509 4.854 4.340 0.008 0.000 0.284 274 L C -0.708 176.090 176.870 -0.119 0.000 1.013 274 L CA -0.298 54.481 54.840 -0.102 0.000 0.824 274 L CB 1.472 43.376 42.059 -0.258 0.000 1.221 274 L HN 0.167 nan 8.230 nan 0.000 0.418 275 Q N 3.218 122.853 119.800 -0.275 0.000 2.256 275 Q HA 0.497 4.842 4.340 0.008 0.000 0.257 275 Q C -0.800 175.189 176.000 -0.019 0.000 0.936 275 Q CA -0.594 55.092 55.803 -0.195 0.000 0.903 275 Q CB 1.826 30.319 28.738 -0.408 0.000 1.263 275 Q HN 0.593 nan 8.270 nan 0.000 0.440 276 T N 1.714 116.307 114.554 0.067 0.000 2.779 276 T HA 0.390 4.745 4.350 0.008 0.000 0.280 276 T C -0.455 174.313 174.700 0.113 0.000 0.987 276 T CA -0.494 61.667 62.100 0.102 0.000 0.966 276 T CB 1.121 70.038 68.868 0.080 0.000 0.933 276 T HN 0.243 nan 8.240 nan 0.000 0.442 277 V N 3.460 123.445 119.914 0.119 0.000 2.394 277 V HA 0.692 4.817 4.120 0.008 0.000 0.282 277 V C 0.564 176.694 176.094 0.060 0.000 1.031 277 V CA -0.454 61.890 62.300 0.074 0.000 0.881 277 V CB 1.419 33.239 31.823 -0.006 0.000 0.982 277 V HN 0.983 nan 8.190 nan 0.000 0.451 278 T N 4.388 118.998 114.554 0.094 0.000 2.645 278 T HA 0.670 5.025 4.350 0.008 0.000 0.273 278 T C -0.971 173.836 174.700 0.178 0.000 0.960 278 T CA -0.615 61.541 62.100 0.094 0.000 1.051 278 T CB 1.317 70.226 68.868 0.067 0.000 1.366 278 T HN 0.403 nan 8.240 nan 0.000 0.536 279 L N 2.323 123.573 121.223 0.044 0.000 2.307 279 L HA 0.516 4.861 4.340 0.008 0.000 0.282 279 L C -0.394 176.425 176.870 -0.086 0.000 1.051 279 L CA -1.037 53.756 54.840 -0.079 0.000 0.804 279 L CB 1.394 43.331 42.059 -0.204 0.000 1.197 279 L HN 0.485 nan 8.230 nan 0.000 0.431 280 L N 5.027 126.153 121.223 -0.163 0.000 2.433 280 L HA 0.197 4.542 4.340 0.008 0.000 0.284 280 L C -0.051 176.731 176.870 -0.147 0.000 1.120 280 L CA 0.286 55.045 54.840 -0.135 0.000 0.879 280 L CB -0.341 41.599 42.059 -0.199 0.000 1.232 280 L HN 0.450 nan 8.230 nan 0.000 0.454 281 R N 3.689 124.129 120.500 -0.101 0.000 2.233 281 R HA 0.301 4.647 4.340 0.008 0.000 0.334 281 R C 0.052 176.251 176.300 -0.168 0.000 1.037 281 R CA -0.267 55.745 56.100 -0.147 0.000 0.920 281 R CB 0.259 30.503 30.300 -0.094 0.000 1.137 281 R HN 0.728 nan 8.270 nan 0.000 0.492 282 T N -0.845 113.582 114.554 -0.213 0.000 2.899 282 T HA 0.393 4.748 4.350 0.008 0.000 0.295 282 T C 0.838 175.370 174.700 -0.280 0.000 1.033 282 T CA -0.742 61.245 62.100 -0.189 0.000 1.084 282 T CB 1.282 70.054 68.868 -0.160 0.000 0.979 282 T HN 0.257 nan 8.240 nan 0.000 0.532 283 V N -0.866 118.957 119.914 -0.151 0.000 3.234 283 V HA 0.910 5.035 4.120 0.008 0.000 0.317 283 V C -0.345 175.742 176.094 -0.012 0.000 1.147 283 V CA -1.279 60.988 62.300 -0.055 0.000 1.037 283 V CB 1.481 33.334 31.823 0.049 0.000 1.148 283 V HN 1.327 nan 8.190 nan 0.000 0.455 284 K N 0.147 120.607 120.400 0.101 0.000 2.639 284 K HA 0.342 4.667 4.320 0.008 0.000 0.279 284 K C -2.802 173.883 176.600 0.142 0.000 0.976 284 K CA -0.885 55.451 56.287 0.081 0.000 0.861 284 K CB 2.189 34.704 32.500 0.024 0.000 1.436 284 K HN 0.377 nan 8.250 nan 0.000 0.400 285 P HA -0.217 nan 4.420 nan 0.000 0.215 285 P C 0.397 177.779 177.300 0.137 0.000 1.163 285 P CA 1.574 64.740 63.100 0.111 0.000 0.894 285 P CB 0.248 31.997 31.700 0.082 0.000 0.791 286 E N -1.447 118.835 120.200 0.136 0.000 2.055 286 E HA -0.237 4.118 4.350 0.008 0.000 0.209 286 E C 1.734 178.460 176.600 0.209 0.000 1.036 286 E CA 1.347 57.846 56.400 0.165 0.000 0.849 286 E CB -1.267 28.514 29.700 0.135 0.000 0.767 286 E HN 0.109 nan 8.360 nan 0.000 0.461 287 F N 1.783 121.741 119.950 0.014 0.000 2.141 287 F HA -0.287 4.245 4.527 0.008 0.000 0.300 287 F C 1.939 177.821 175.800 0.137 0.000 1.079 287 F CA 1.637 59.651 58.000 0.023 0.000 1.264 287 F CB -0.150 38.823 39.000 -0.045 0.000 1.011 287 F HN 0.053 nan 8.300 nan 0.000 0.487 288 E N 0.168 120.445 120.200 0.128 0.000 2.017 288 E HA -0.274 4.081 4.350 0.008 0.000 0.193 288 E C 2.289 178.895 176.600 0.010 0.000 0.997 288 E CA 1.429 57.866 56.400 0.062 0.000 0.804 288 E CB -0.626 29.138 29.700 0.108 0.000 0.757 288 E HN 0.429 nan 8.360 nan 0.000 0.448 289 K N 0.319 120.761 120.400 0.070 0.000 2.074 289 K HA -0.202 4.123 4.320 0.008 0.000 0.209 289 K C 2.197 178.812 176.600 0.025 0.000 1.048 289 K CA 1.306 57.641 56.287 0.080 0.000 0.926 289 K CB -0.322 32.276 32.500 0.163 0.000 0.713 289 K HN 0.005 nan 8.250 nan 0.000 0.444 290 F N 1.272 121.104 119.950 -0.197 0.000 2.069 290 F HA -0.249 4.283 4.527 0.009 0.000 0.298 290 F C 2.600 178.183 175.800 -0.362 0.000 1.113 290 F CA 2.089 59.792 58.000 -0.496 0.000 1.214 290 F CB -0.975 37.692 39.000 -0.555 0.000 0.978 290 F HN 0.049 nan 8.300 nan 0.000 0.474 291 S N 0.218 115.708 115.700 -0.350 0.000 2.365 291 S HA -0.270 4.206 4.470 0.008 0.000 0.225 291 S C 2.162 176.581 174.600 -0.301 0.000 1.039 291 S CA 1.850 59.816 58.200 -0.390 0.000 1.033 291 S CB -0.390 62.630 63.200 -0.299 0.000 0.887 291 S HN 0.497 nan 8.310 nan 0.000 0.447 292 M N 0.568 120.048 119.600 -0.200 0.000 2.065 292 M HA -0.164 4.321 4.480 0.008 0.000 0.259 292 M C 2.268 178.480 176.300 -0.147 0.000 1.069 292 M CA 1.931 57.148 55.300 -0.139 0.000 1.110 292 M CB -0.564 31.992 32.600 -0.074 0.000 1.328 292 M HN 0.386 nan 8.290 nan 0.000 0.405 293 E N -0.404 119.704 120.200 -0.154 0.000 2.077 293 E HA -0.158 4.197 4.350 0.008 0.000 0.193 293 E C 1.958 178.444 176.600 -0.191 0.000 0.989 293 E CA 1.339 57.669 56.400 -0.116 0.000 0.800 293 E CB -0.082 29.613 29.700 -0.008 0.000 0.746 293 E HN 0.293 nan 8.360 nan 0.000 0.452 294 V N 1.476 121.162 119.914 -0.381 0.000 2.407 294 V HA -0.267 3.858 4.120 0.008 0.000 0.248 294 V C 2.294 178.258 176.094 -0.217 0.000 1.055 294 V CA 1.764 63.839 62.300 -0.375 0.000 1.049 294 V CB -0.411 31.023 31.823 -0.648 0.000 0.662 294 V HN 0.193 nan 8.190 nan 0.000 0.455 295 K N 1.004 121.283 120.400 -0.202 0.000 2.001 295 K HA -0.182 4.143 4.320 0.008 0.000 0.208 295 K C 2.446 178.988 176.600 -0.096 0.000 1.048 295 K CA 1.782 57.991 56.287 -0.131 0.000 0.932 295 K CB -0.304 32.119 32.500 -0.128 0.000 0.715 295 K HN 0.596 nan 8.250 nan 0.000 0.437 296 S N -0.010 115.635 115.700 -0.091 0.000 2.420 296 S HA -0.144 4.331 4.470 0.008 0.000 0.237 296 S C 2.050 176.617 174.600 -0.054 0.000 1.023 296 S CA 1.685 59.847 58.200 -0.063 0.000 0.991 296 S CB -0.257 62.913 63.200 -0.051 0.000 0.792 296 S HN 0.209 nan 8.310 nan 0.000 0.488 297 S N 1.123 116.785 115.700 -0.064 0.000 2.336 297 S HA 0.054 4.530 4.470 0.008 0.000 0.216 297 S C 2.031 176.600 174.600 -0.052 0.000 1.032 297 S CA 0.989 59.157 58.200 -0.053 0.000 0.973 297 S CB -0.550 62.617 63.200 -0.055 0.000 0.888 297 S HN 0.426 nan 8.310 nan 0.000 0.455 298 V N 2.493 122.371 119.914 -0.060 0.000 2.317 298 V HA -0.259 3.866 4.120 0.008 0.000 0.251 298 V C 2.299 178.368 176.094 -0.042 0.000 1.065 298 V CA 1.870 64.141 62.300 -0.050 0.000 1.049 298 V CB -0.834 30.961 31.823 -0.046 0.000 0.651 298 V HN 0.484 nan 8.190 nan 0.000 0.450 299 E N 0.756 120.929 120.200 -0.044 0.000 2.017 299 E HA -0.227 4.128 4.350 0.008 0.000 0.193 299 E C 1.879 178.460 176.600 -0.032 0.000 0.997 299 E CA 1.421 57.798 56.400 -0.038 0.000 0.804 299 E CB -0.241 29.434 29.700 -0.041 0.000 0.757 299 E HN 0.746 nan 8.360 nan 0.000 0.448 300 K N 0.816 121.196 120.400 -0.032 0.000 2.773 300 K HA -0.067 4.258 4.320 0.008 0.000 0.222 300 K C 1.271 177.855 176.600 -0.027 0.000 0.985 300 K CA 0.577 56.849 56.287 -0.027 0.000 1.126 300 K CB 0.339 32.825 32.500 -0.024 0.000 0.919 300 K HN -0.040 nan 8.250 nan 0.000 0.487 301 Q N -0.090 119.693 119.800 -0.029 0.000 2.210 301 Q HA 0.178 4.523 4.340 0.008 0.000 0.252 301 Q C 0.661 176.646 176.000 -0.026 0.000 0.811 301 Q CA 0.865 56.650 55.803 -0.030 0.000 0.953 301 Q CB 1.327 30.043 28.738 -0.037 0.000 1.136 301 Q HN 0.560 nan 8.270 nan 0.000 0.491 302 G N 0.171 108.956 108.800 -0.025 0.000 2.148 302 G HA2 -0.123 3.842 3.960 0.008 0.000 0.157 302 G HA3 -0.123 3.842 3.960 0.008 0.000 0.157 302 G C -0.548 174.338 174.900 -0.023 0.000 1.012 302 G CA 0.077 45.164 45.100 -0.022 0.000 0.677 302 G HN 0.151 nan 8.290 nan 0.000 0.506 303 L N 1.161 122.369 121.223 -0.025 0.000 2.401 303 L HA 0.552 4.897 4.340 0.008 0.000 0.266 303 L C -0.248 176.606 176.870 -0.025 0.000 0.991 303 L CA -1.350 53.476 54.840 -0.024 0.000 0.818 303 L CB 1.946 43.991 42.059 -0.023 0.000 1.321 303 L HN 0.300 nan 8.230 nan 0.000 0.413 304 N N 2.799 121.486 118.700 -0.022 0.000 2.489 304 N HA 0.558 5.303 4.740 0.008 0.000 0.284 304 N C -1.093 174.406 175.510 -0.018 0.000 1.158 304 N CA -0.649 52.386 53.050 -0.025 0.000 0.965 304 N CB 2.634 41.107 38.487 -0.024 0.000 1.195 304 N HN 0.619 nan 8.380 nan 0.000 0.506 305 M N 0.103 119.689 119.600 -0.023 0.000 2.598 305 M HA 0.206 4.691 4.480 0.008 0.000 0.317 305 M C -0.469 175.828 176.300 -0.005 0.000 1.179 305 M CA -0.596 54.699 55.300 -0.009 0.000 0.936 305 M CB 1.728 34.316 32.600 -0.020 0.000 1.713 305 M HN 0.448 nan 8.290 nan 0.000 0.460 306 E N 2.662 122.879 120.200 0.029 0.000 3.079 306 E HA -0.045 4.310 4.350 0.008 0.000 0.267 306 E C -0.382 176.232 176.600 0.023 0.000 1.509 306 E CA 0.633 57.057 56.400 0.040 0.000 1.630 306 E CB -0.534 29.220 29.700 0.091 0.000 1.373 306 E HN 0.665 nan 8.360 nan 0.000 0.439 307 D N -1.315 119.061 120.400 -0.039 0.000 4.473 307 D HA -0.326 4.319 4.640 0.008 0.000 0.201 307 D C 0.033 176.252 176.300 -0.135 0.000 0.853 307 D CA 1.578 55.501 54.000 -0.127 0.000 1.930 307 D CB -1.070 39.644 40.800 -0.143 0.000 1.102 307 D HN 0.271 nan 8.370 nan 0.000 0.417 308 Y N 2.217 122.511 120.300 -0.010 0.000 2.308 308 Y HA 0.396 4.951 4.550 0.008 0.000 0.329 308 Y C 0.823 176.736 175.900 0.022 0.000 1.111 308 Y CA -0.964 57.123 58.100 -0.021 0.000 1.179 308 Y CB 1.211 39.711 38.460 0.067 0.000 1.201 308 Y HN 0.161 nan 8.280 nan 0.000 0.483 309 V N 2.044 122.060 119.914 0.169 0.000 2.814 309 V HA 0.006 4.131 4.120 0.008 0.000 0.307 309 V C 0.154 176.419 176.094 0.284 0.000 1.089 309 V CA -1.086 61.320 62.300 0.176 0.000 1.212 309 V CB -0.221 31.701 31.823 0.166 0.000 0.912 309 V HN 0.867 nan 8.190 nan 0.000 0.497 310 N N 3.334 122.199 118.700 0.276 0.000 2.354 310 N HA 0.194 4.940 4.740 0.008 0.000 0.246 310 N C 0.557 176.230 175.510 0.271 0.000 1.285 310 N CA -0.118 53.105 53.050 0.288 0.000 0.925 310 N CB 0.273 38.957 38.487 0.329 0.000 1.174 310 N HN 0.795 nan 8.380 nan 0.000 0.478 311 M N -0.065 119.638 119.600 0.172 0.000 2.260 311 M HA 0.017 4.502 4.480 0.008 0.000 0.261 311 M C 0.814 177.121 176.300 0.012 0.000 1.066 311 M CA 1.530 56.862 55.300 0.053 0.000 1.082 311 M CB -0.683 31.925 32.600 0.014 0.000 1.388 311 M HN 0.661 nan 8.290 nan 0.000 0.419 312 F N -1.511 118.548 119.950 0.181 0.000 2.084 312 F HA -0.198 4.333 4.527 0.006 0.000 0.296 312 F C 2.204 178.164 175.800 0.267 0.000 1.111 312 F CA 1.279 59.361 58.000 0.137 0.000 1.224 312 F CB -0.823 38.298 39.000 0.202 0.000 0.991 312 F HN -0.105 nan 8.300 nan 0.000 0.471 313 V N 0.188 120.420 119.914 0.529 0.000 2.287 313 V HA -0.329 3.797 4.120 0.008 0.000 0.248 313 V C 2.298 178.696 176.094 0.506 0.000 1.053 313 V CA 2.280 64.888 62.300 0.512 0.000 1.027 313 V CB -0.663 31.411 31.823 0.418 0.000 0.646 313 V HN 0.389 nan 8.190 nan 0.000 0.447 314 E N 0.299 120.745 120.200 0.410 0.000 2.058 314 E HA -0.208 4.147 4.350 0.008 0.000 0.194 314 E C 2.283 178.976 176.600 0.155 0.000 0.997 314 E CA 1.550 58.106 56.400 0.260 0.000 0.801 314 E CB -0.462 29.346 29.700 0.181 0.000 0.746 314 E HN 0.583 nan 8.360 nan 0.000 0.450 315 G N 0.195 109.060 108.800 0.108 0.000 2.446 315 G HA2 -0.266 3.699 3.960 0.008 0.000 0.217 315 G HA3 -0.266 3.699 3.960 0.008 0.000 0.217 315 G C 1.376 176.288 174.900 0.021 0.000 1.168 315 G CA 0.730 45.824 45.100 -0.010 0.000 0.771 315 G HN 0.284 nan 8.290 nan 0.000 0.551 316 F N 0.257 120.325 119.950 0.196 0.000 2.171 316 F HA -0.077 4.455 4.527 0.007 0.000 0.300 316 F C 2.593 178.503 175.800 0.184 0.000 1.090 316 F CA 1.381 59.487 58.000 0.175 0.000 1.293 316 F CB -0.165 38.946 39.000 0.185 0.000 1.013 316 F HN 0.202 nan 8.300 nan 0.000 0.486 317 H N 0.892 120.144 119.070 0.303 0.000 2.265 317 H HA -0.192 4.369 4.556 0.008 0.000 0.295 317 H C 1.572 176.990 175.328 0.151 0.000 1.084 317 H CA 2.320 58.484 56.048 0.193 0.000 1.261 317 H CB -0.528 29.212 29.762 -0.037 0.000 1.360 317 H HN 0.142 nan 8.280 nan 0.000 0.487 318 D N 0.629 121.259 120.400 0.382 0.000 2.182 318 D HA -0.088 4.557 4.640 0.008 0.000 0.201 318 D C 2.283 178.762 176.300 0.298 0.000 0.986 318 D CA 1.183 55.415 54.000 0.387 0.000 0.847 318 D CB -0.553 40.411 40.800 0.273 0.000 0.942 318 D HN 0.512 nan 8.370 nan 0.000 0.467 319 A N 1.259 124.201 122.820 0.203 0.000 1.851 319 A HA -0.188 4.137 4.320 0.008 0.000 0.216 319 A C 2.202 179.872 177.584 0.144 0.000 1.195 319 A CA 0.912 53.046 52.037 0.161 0.000 0.622 319 A CB -0.663 18.430 19.000 0.154 0.000 0.831 319 A HN 0.109 nan 8.150 nan 0.000 0.444 320 I N 0.216 120.860 120.570 0.122 0.000 2.113 320 I HA -0.310 3.865 4.170 0.008 0.000 0.242 320 I C 2.581 178.706 176.117 0.012 0.000 1.057 320 I CA 1.751 63.081 61.300 0.049 0.000 1.314 320 I CB -1.389 36.567 38.000 -0.074 0.000 1.022 320 I HN 0.351 nan 8.210 nan 0.000 0.408 321 L N -0.422 120.781 121.223 -0.033 0.000 1.955 321 L HA -0.266 4.079 4.340 0.008 0.000 0.213 321 L C 2.633 179.402 176.870 -0.168 0.000 1.072 321 L CA 1.068 55.865 54.840 -0.072 0.000 0.755 321 L CB -1.053 41.019 42.059 0.022 0.000 0.888 321 L HN 0.221 nan 8.230 nan 0.000 0.432 322 L N -0.770 120.290 121.223 -0.271 0.000 2.151 322 L HA -0.305 4.040 4.340 0.008 0.000 0.215 322 L C 2.465 179.270 176.870 -0.109 0.000 1.084 322 L CA 1.901 56.487 54.840 -0.424 0.000 0.764 322 L CB -0.720 41.189 42.059 -0.249 0.000 0.891 322 L HN 0.279 nan 8.230 nan 0.000 0.435 323 Y N -0.901 119.340 120.300 -0.098 0.000 2.176 323 Y HA -0.089 4.466 4.550 0.009 0.000 0.291 323 Y C 2.296 178.194 175.900 -0.005 0.000 1.122 323 Y CA 1.769 59.852 58.100 -0.028 0.000 1.128 323 Y CB -0.781 37.691 38.460 0.020 0.000 1.005 323 Y HN -0.061 nan 8.280 nan 0.000 0.509 324 V N 0.886 120.635 119.914 -0.275 0.000 2.828 324 V HA -0.234 3.891 4.120 0.008 0.000 0.260 324 V C 2.255 178.243 176.094 -0.176 0.000 1.101 324 V CA 1.593 63.724 62.300 -0.282 0.000 1.123 324 V CB -0.866 30.899 31.823 -0.097 0.000 0.704 324 V HN 0.441 nan 8.190 nan 0.000 0.493 325 L N 0.353 121.478 121.223 -0.163 0.000 2.209 325 L HA 0.195 4.540 4.340 0.008 0.000 0.207 325 L C 2.311 179.144 176.870 -0.063 0.000 1.094 325 L CA 2.018 56.787 54.840 -0.119 0.000 0.790 325 L CB -0.583 41.338 42.059 -0.230 0.000 0.932 325 L HN 0.186 nan 8.230 nan 0.000 0.447 326 A N -1.181 121.583 122.820 -0.094 0.000 1.984 326 A HA -0.013 4.312 4.320 0.008 0.000 0.214 326 A C 2.062 179.602 177.584 -0.075 0.000 1.173 326 A CA 1.037 53.039 52.037 -0.059 0.000 0.673 326 A CB -0.640 18.352 19.000 -0.013 0.000 0.830 326 A HN 0.386 nan 8.150 nan 0.000 0.453 327 L N -0.676 120.449 121.223 -0.163 0.000 2.141 327 L HA -0.098 4.247 4.340 0.008 0.000 0.209 327 L C 2.214 179.043 176.870 -0.069 0.000 1.094 327 L CA 2.546 57.290 54.840 -0.160 0.000 0.763 327 L CB -0.747 41.084 42.059 -0.380 0.000 0.908 327 L HN 0.617 nan 8.230 nan 0.000 0.437 328 H N -0.266 118.724 119.070 -0.134 0.000 2.353 328 H HA -0.114 4.447 4.556 0.008 0.000 0.300 328 H C 2.040 177.334 175.328 -0.056 0.000 1.090 328 H CA 2.281 58.278 56.048 -0.085 0.000 1.327 328 H CB 0.104 29.818 29.762 -0.079 0.000 1.383 328 H HN 0.510 nan 8.280 nan 0.000 0.508 329 E N -0.560 119.528 120.200 -0.187 0.000 2.107 329 E HA -0.084 4.271 4.350 0.008 0.000 0.191 329 E C 2.403 178.911 176.600 -0.154 0.000 0.982 329 E CA 1.043 57.317 56.400 -0.210 0.000 0.809 329 E CB 0.178 29.817 29.700 -0.102 0.000 0.756 329 E HN 0.281 nan 8.360 nan 0.000 0.459 330 V N 1.240 121.087 119.914 -0.112 0.000 2.307 330 V HA -0.247 3.878 4.120 0.008 0.000 0.245 330 V C 2.217 178.306 176.094 -0.008 0.000 1.045 330 V CA 1.220 63.473 62.300 -0.079 0.000 1.024 330 V CB -0.380 31.403 31.823 -0.066 0.000 0.651 330 V HN 0.178 nan 8.190 nan 0.000 0.449 331 L N -0.329 120.870 121.223 -0.040 0.000 1.971 331 L HA -0.187 4.158 4.340 0.008 0.000 0.215 331 L C 2.586 179.432 176.870 -0.040 0.000 1.072 331 L CA 1.915 56.740 54.840 -0.024 0.000 0.758 331 L CB -1.036 40.998 42.059 -0.041 0.000 0.889 331 L HN 0.185 nan 8.230 nan 0.000 0.433 332 R N -0.443 119.981 120.500 -0.127 0.000 2.133 332 R HA -0.158 4.187 4.340 0.008 0.000 0.247 332 R C 2.087 178.362 176.300 -0.041 0.000 1.151 332 R CA 1.460 57.488 56.100 -0.119 0.000 0.971 332 R CB -0.996 29.170 30.300 -0.223 0.000 0.866 332 R HN 0.456 nan 8.270 nan 0.000 0.447 333 A N -2.094 120.729 122.820 0.004 0.000 2.167 333 A HA 0.292 4.617 4.320 0.008 0.000 0.214 333 A C 1.557 179.223 177.584 0.137 0.000 1.151 333 A CA 1.260 53.347 52.037 0.085 0.000 0.735 333 A CB -0.075 18.995 19.000 0.118 0.000 0.802 333 A HN 0.443 nan 8.150 nan 0.000 0.467 334 G N -2.511 106.350 108.800 0.101 0.000 2.481 334 G HA2 -0.195 3.770 3.960 0.008 0.000 0.200 334 G HA3 -0.195 3.770 3.960 0.008 0.000 0.200 334 G C 0.229 175.115 174.900 -0.023 0.000 1.012 334 G CA -0.036 45.063 45.100 -0.001 0.000 0.676 334 G HN 0.332 nan 8.290 nan 0.000 0.488 335 Y N 2.326 122.603 120.300 -0.038 0.000 2.223 335 Y HA 0.493 5.048 4.550 0.009 0.000 0.352 335 Y C 1.436 177.319 175.900 -0.028 0.000 1.293 335 Y CA 0.278 58.360 58.100 -0.030 0.000 1.601 335 Y CB 0.347 38.789 38.460 -0.030 0.000 1.407 335 Y HN 0.518 nan 8.280 nan 0.000 0.639 336 S N -0.732 115.064 115.700 0.160 0.000 2.759 336 S HA 0.357 4.832 4.470 0.008 0.000 0.310 336 S C 0.614 175.267 174.600 0.088 0.000 1.123 336 S CA -0.658 57.591 58.200 0.082 0.000 0.959 336 S CB 1.679 64.905 63.200 0.044 0.000 1.172 336 S HN 0.690 nan 8.310 nan 0.000 0.539 337 K N 0.277 120.718 120.400 0.069 0.000 2.147 337 K HA -0.010 4.315 4.320 0.008 0.000 0.205 337 K C 1.021 177.680 176.600 0.098 0.000 1.049 337 K CA 0.829 57.176 56.287 0.100 0.000 0.936 337 K CB -0.285 32.276 32.500 0.103 0.000 0.722 337 K HN 0.290 nan 8.250 nan 0.000 0.446 338 K N 1.436 121.879 120.400 0.072 0.000 2.574 338 K HA -0.038 4.287 4.320 0.008 0.000 0.193 338 K C -0.448 176.198 176.600 0.077 0.000 1.035 338 K CA 0.710 57.035 56.287 0.063 0.000 0.982 338 K CB -0.126 32.396 32.500 0.036 0.000 0.795 338 K HN 0.332 nan 8.250 nan 0.000 0.491 339 D N 0.507 120.962 120.400 0.092 0.000 2.631 339 D HA 0.099 4.744 4.640 0.008 0.000 0.227 339 D C 1.286 177.614 176.300 0.048 0.000 1.146 339 D CA -0.083 53.970 54.000 0.088 0.000 1.009 339 D CB 0.517 41.396 40.800 0.133 0.000 1.057 339 D HN 0.089 nan 8.370 nan 0.000 0.509 340 G N 1.270 110.120 108.800 0.083 0.000 2.672 340 G HA2 -0.352 3.613 3.960 0.008 0.000 0.218 340 G HA3 -0.352 3.613 3.960 0.008 0.000 0.218 340 G C 1.734 176.593 174.900 -0.069 0.000 1.238 340 G CA 0.860 46.014 45.100 0.091 0.000 0.791 340 G HN 0.524 nan 8.290 nan 0.000 0.606 341 G N 0.513 109.232 108.800 -0.135 0.000 2.469 341 G HA2 -0.247 3.718 3.960 0.008 0.000 0.220 341 G HA3 -0.247 3.718 3.960 0.008 0.000 0.220 341 G C 1.851 176.533 174.900 -0.363 0.000 1.136 341 G CA 1.656 46.467 45.100 -0.482 0.000 0.759 341 G HN 0.476 nan 8.290 nan 0.000 0.562 342 K N 0.385 120.643 120.400 -0.237 0.000 1.991 342 K HA 0.020 4.346 4.320 0.008 0.000 0.212 342 K C 2.456 178.907 176.600 -0.249 0.000 1.049 342 K CA 0.972 57.090 56.287 -0.281 0.000 0.932 342 K CB -0.596 31.701 32.500 -0.339 0.000 0.717 342 K HN 0.373 nan 8.250 nan 0.000 0.441 343 I N 0.593 121.069 120.570 -0.156 0.000 2.087 343 I HA -0.361 3.814 4.170 0.008 0.000 0.240 343 I C 2.013 178.042 176.117 -0.147 0.000 1.054 343 I CA 1.178 62.431 61.300 -0.079 0.000 1.311 343 I CB -0.435 37.606 38.000 0.067 0.000 1.024 343 I HN 0.179 nan 8.210 nan 0.000 0.402 344 I N 0.522 120.947 120.570 -0.242 0.000 2.113 344 I HA -0.334 3.841 4.170 0.008 0.000 0.242 344 I C 2.653 178.398 176.117 -0.620 0.000 1.064 344 I CA 1.748 62.811 61.300 -0.395 0.000 1.320 344 I CB -1.390 36.277 38.000 -0.555 0.000 1.028 344 I HN 0.409 nan 8.210 nan 0.000 0.406 345 Q N 0.041 119.469 119.800 -0.619 0.000 2.234 345 Q HA -0.212 4.133 4.340 0.008 0.000 0.206 345 Q C 2.124 177.972 176.000 -0.253 0.000 0.980 345 Q CA 1.153 56.629 55.803 -0.546 0.000 0.869 345 Q CB -0.316 28.187 28.738 -0.391 0.000 0.912 345 Q HN 0.562 nan 8.270 nan 0.000 0.436 346 Q N -0.538 119.149 119.800 -0.189 0.000 2.123 346 Q HA -0.066 4.279 4.340 0.008 0.000 0.199 346 Q C 2.081 178.078 176.000 -0.006 0.000 0.966 346 Q CA 1.791 57.544 55.803 -0.083 0.000 0.845 346 Q CB -0.465 28.223 28.738 -0.084 0.000 0.907 346 Q HN 0.640 nan 8.270 nan 0.000 0.439 347 T N -2.883 111.676 114.554 0.009 0.000 3.007 347 T HA -0.081 4.274 4.350 0.008 0.000 0.270 347 T C 0.525 175.423 174.700 0.329 0.000 1.107 347 T CA 0.063 62.241 62.100 0.130 0.000 1.118 347 T CB -0.074 68.888 68.868 0.157 0.000 0.889 347 T HN 0.001 nan 8.240 nan 0.000 0.506 348 W N 1.964 123.262 121.300 -0.004 0.000 2.213 348 W HA 0.530 5.195 4.660 0.009 0.000 0.356 348 W C 0.844 177.376 176.519 0.022 0.000 1.273 348 W CA -1.959 55.389 57.345 0.004 0.000 1.391 348 W CB -0.649 28.805 29.460 -0.010 0.000 1.187 348 W HN 0.143 nan 8.180 nan 0.000 0.649 349 N N 1.503 120.347 118.700 0.240 0.000 2.678 349 N HA -0.280 4.465 4.740 0.008 0.000 0.268 349 N C -0.449 175.154 175.510 0.155 0.000 1.010 349 N CA 1.278 54.424 53.050 0.160 0.000 0.784 349 N CB -0.476 38.105 38.487 0.155 0.000 0.905 349 N HN 0.558 nan 8.380 nan 0.000 0.552 350 R N -2.075 118.528 120.500 0.171 0.000 2.766 350 R HA 0.740 5.086 4.340 0.008 0.000 0.270 350 R C -1.420 175.011 176.300 0.218 0.000 1.035 350 R CA -0.932 55.273 56.100 0.175 0.000 0.911 350 R CB 0.895 31.295 30.300 0.168 0.000 1.243 350 R HN 0.014 nan 8.270 nan 0.000 0.460 351 T N 1.520 116.204 114.554 0.218 0.000 2.916 351 T HA 0.659 5.014 4.350 0.008 0.000 0.298 351 T C -1.252 173.625 174.700 0.295 0.000 1.031 351 T CA -0.574 61.645 62.100 0.199 0.000 0.993 351 T CB 0.945 69.859 68.868 0.077 0.000 1.045 351 T HN 0.505 nan 8.240 nan 0.000 0.454 352 F N -0.827 119.132 119.950 0.015 0.000 2.754 352 F HA 0.772 5.304 4.527 0.008 0.000 0.320 352 F C -0.883 174.914 175.800 -0.004 0.000 1.156 352 F CA -1.428 56.579 58.000 0.010 0.000 0.950 352 F CB 0.973 39.987 39.000 0.023 0.000 1.388 352 F HN 0.175 nan 8.300 nan 0.000 0.485 353 E N 1.380 121.665 120.200 0.141 0.000 2.089 353 E HA 0.425 4.780 4.350 0.008 0.000 0.284 353 E C 0.024 176.640 176.600 0.027 0.000 1.023 353 E CA -0.094 56.305 56.400 -0.001 0.000 0.819 353 E CB 1.205 30.937 29.700 0.053 0.000 1.076 353 E HN 0.927 nan 8.360 nan 0.000 0.396 354 G N 1.924 110.611 108.800 -0.188 0.000 2.535 354 G HA2 0.150 4.115 3.960 0.008 0.000 0.303 354 G HA3 0.150 4.115 3.960 0.008 0.000 0.303 354 G C 0.936 175.750 174.900 -0.144 0.000 1.237 354 G CA -0.567 44.462 45.100 -0.117 0.000 0.986 354 G HN 0.517 nan 8.290 nan 0.000 0.494 355 I N 0.021 120.436 120.570 -0.258 0.000 2.530 355 I HA -0.093 4.083 4.170 0.008 0.000 0.257 355 I C 2.300 178.234 176.117 -0.305 0.000 1.179 355 I CA 2.004 63.052 61.300 -0.419 0.000 1.440 355 I CB 0.078 37.465 38.000 -1.021 0.000 1.087 355 I HN 0.390 nan 8.210 nan 0.000 0.440 356 A N -1.145 121.388 122.820 -0.477 0.000 2.382 356 A HA 0.725 5.050 4.320 0.008 0.000 0.228 356 A C 1.083 178.427 177.584 -0.399 0.000 1.217 356 A CA 0.478 52.109 52.037 -0.677 0.000 0.923 356 A CB -0.173 18.063 19.000 -1.273 0.000 0.979 356 A HN 0.560 nan 8.150 nan 0.000 0.515 357 G N -1.168 107.455 108.800 -0.296 0.000 2.332 357 G HA2 0.235 4.200 3.960 0.008 0.000 0.265 357 G HA3 0.235 4.200 3.960 0.008 0.000 0.265 357 G C -1.532 173.226 174.900 -0.236 0.000 1.329 357 G CA -0.824 44.143 45.100 -0.222 0.000 0.949 357 G HN 0.071 nan 8.290 nan 0.000 0.476 358 Q N -0.439 119.237 119.800 -0.207 0.000 2.395 358 Q HA 0.488 4.833 4.340 0.008 0.000 0.271 358 Q C -0.146 175.664 176.000 -0.316 0.000 1.026 358 Q CA 0.284 55.950 55.803 -0.228 0.000 0.900 358 Q CB 1.504 30.143 28.738 -0.165 0.000 1.266 358 Q HN 0.638 nan 8.270 nan 0.000 0.430 359 V N 1.241 120.891 119.914 -0.441 0.000 2.808 359 V HA 0.441 4.566 4.120 0.008 0.000 0.308 359 V C -0.719 175.172 176.094 -0.338 0.000 1.099 359 V CA -0.642 61.348 62.300 -0.518 0.000 0.920 359 V CB 2.461 33.686 31.823 -0.995 0.000 1.014 359 V HN 0.726 nan 8.190 nan 0.000 0.425 360 S N 4.504 120.139 115.700 -0.109 0.000 2.571 360 S HA 0.742 5.217 4.470 0.008 0.000 0.284 360 S C -0.974 173.704 174.600 0.130 0.000 1.128 360 S CA -0.394 57.862 58.200 0.092 0.000 0.970 360 S CB 1.654 64.969 63.200 0.191 0.000 1.039 360 S HN 0.488 nan 8.310 nan 0.000 0.485 361 I N 3.888 124.526 120.570 0.115 0.000 2.362 361 I HA 0.271 4.446 4.170 0.008 0.000 0.289 361 I C 0.242 176.297 176.117 -0.102 0.000 0.994 361 I CA -0.709 60.569 61.300 -0.036 0.000 1.158 361 I CB 1.188 39.217 38.000 0.049 0.000 1.315 361 I HN 0.637 nan 8.210 nan 0.000 0.451 362 D N 5.406 125.555 120.400 -0.420 0.000 2.349 362 D HA 0.077 4.722 4.640 0.008 0.000 0.239 362 D C 1.060 177.233 176.300 -0.212 0.000 1.315 362 D CA -0.218 53.559 54.000 -0.372 0.000 0.937 362 D CB 0.584 40.974 40.800 -0.684 0.000 1.133 362 D HN 0.508 nan 8.370 nan 0.000 0.489 363 A N -0.552 122.201 122.820 -0.111 0.000 2.255 363 A HA -0.063 4.262 4.320 0.008 0.000 0.206 363 A C 1.399 178.868 177.584 -0.192 0.000 1.193 363 A CA 0.615 52.627 52.037 -0.043 0.000 0.794 363 A CB -1.130 17.892 19.000 0.037 0.000 0.794 363 A HN 0.561 nan 8.150 nan 0.000 0.481 364 N N -1.436 116.980 118.700 -0.473 0.000 2.171 364 N HA 0.262 5.007 4.740 0.008 0.000 0.212 364 N C 0.828 175.482 175.510 -1.426 0.000 1.184 364 N CA 0.966 53.570 53.050 -0.744 0.000 0.888 364 N CB 0.519 38.769 38.487 -0.394 0.000 1.038 364 N HN 0.420 nan 8.380 nan 0.000 0.517 365 G N 0.302 108.183 108.800 -1.532 0.000 2.132 365 G HA2 -0.198 3.767 3.960 0.008 0.000 0.234 365 G HA3 -0.198 3.767 3.960 0.008 0.000 0.234 365 G C -1.032 173.494 174.900 -0.623 0.000 0.989 365 G CA 0.067 44.238 45.100 -1.548 0.000 0.676 365 G HN 0.363 nan 8.290 nan 0.000 0.522 366 D N -0.167 119.921 120.400 -0.520 0.000 2.391 366 D HA 0.411 5.056 4.640 0.008 0.000 0.245 366 D C 0.441 176.517 176.300 -0.373 0.000 1.069 366 D CA -0.625 53.155 54.000 -0.367 0.000 0.831 366 D CB 1.209 41.811 40.800 -0.330 0.000 1.204 366 D HN 0.225 nan 8.370 nan 0.000 0.503 367 R N 2.319 122.661 120.500 -0.263 0.000 2.590 367 R HA 0.082 4.427 4.340 0.008 0.000 0.274 367 R C -0.578 175.584 176.300 -0.230 0.000 1.061 367 R CA -0.034 55.939 56.100 -0.213 0.000 1.081 367 R CB 0.286 30.500 30.300 -0.143 0.000 0.984 367 R HN 0.430 nan 8.270 nan 0.000 0.448 368 Y N 0.444 120.674 120.300 -0.115 0.000 2.397 368 Y HA 0.253 4.807 4.550 0.008 0.000 0.335 368 Y C 1.244 177.045 175.900 -0.165 0.000 1.213 368 Y CA 0.628 58.665 58.100 -0.105 0.000 1.391 368 Y CB 1.270 39.675 38.460 -0.091 0.000 1.293 368 Y HN 0.672 nan 8.280 nan 0.000 0.557 369 G N 1.529 110.328 108.800 -0.001 0.000 2.453 369 G HA2 0.477 4.442 3.960 0.008 0.000 0.323 369 G HA3 0.477 4.442 3.960 0.008 0.000 0.323 369 G C -1.657 172.995 174.900 -0.412 0.000 1.198 369 G CA -0.762 44.147 45.100 -0.318 0.000 0.959 369 G HN 0.504 nan 8.290 nan 0.000 0.482 370 D N 0.258 120.283 120.400 -0.625 0.000 2.502 370 D HA 0.507 5.153 4.640 0.008 0.000 0.249 370 D C -0.898 175.035 176.300 -0.612 0.000 1.092 370 D CA 0.088 53.796 54.000 -0.486 0.000 0.839 370 D CB 1.978 42.586 40.800 -0.320 0.000 1.264 370 D HN 0.140 nan 8.370 nan 0.000 0.511 371 F N 0.118 120.008 119.950 -0.100 0.000 2.579 371 F HA 0.542 5.074 4.527 0.007 0.000 0.324 371 F C 0.738 176.503 175.800 -0.058 0.000 1.058 371 F CA -0.679 57.287 58.000 -0.057 0.000 0.944 371 F CB 1.853 40.857 39.000 0.007 0.000 1.245 371 F HN -0.009 nan 8.300 nan 0.000 0.477 372 S N 0.388 116.195 115.700 0.178 0.000 2.599 372 S HA 0.797 5.272 4.470 0.008 0.000 0.294 372 S C -1.234 173.431 174.600 0.108 0.000 1.094 372 S CA -0.734 57.523 58.200 0.096 0.000 0.931 372 S CB 2.236 65.449 63.200 0.022 0.000 1.093 372 S HN 0.301 nan 8.310 nan 0.000 0.488 373 V N 2.783 122.761 119.914 0.108 0.000 2.495 373 V HA 0.564 4.689 4.120 0.008 0.000 0.298 373 V C -1.080 175.029 176.094 0.026 0.000 1.031 373 V CA -0.596 61.773 62.300 0.114 0.000 0.871 373 V CB 1.401 33.356 31.823 0.219 0.000 0.988 373 V HN 0.681 nan 8.190 nan 0.000 0.432 374 I N 3.853 124.409 120.570 -0.023 0.000 2.433 374 I HA 0.840 5.015 4.170 0.008 0.000 0.292 374 I C 0.354 176.467 176.117 -0.006 0.000 1.001 374 I CA 0.099 61.332 61.300 -0.112 0.000 1.119 374 I CB 1.777 39.587 38.000 -0.316 0.000 1.289 374 I HN 0.793 nan 8.210 nan 0.000 0.438 375 A N 5.676 128.509 122.820 0.021 0.000 2.475 375 A HA 0.859 5.184 4.320 0.008 0.000 0.281 375 A C -0.922 176.720 177.584 0.096 0.000 1.263 375 A CA -0.762 51.311 52.037 0.060 0.000 0.776 375 A CB 1.427 20.467 19.000 0.068 0.000 1.347 375 A HN 0.639 nan 8.150 nan 0.000 0.443 376 M N 1.948 121.611 119.600 0.104 0.000 2.080 376 M HA 0.245 4.730 4.480 0.008 0.000 0.350 376 M C 1.002 177.360 176.300 0.096 0.000 1.143 376 M CA -0.064 55.309 55.300 0.123 0.000 1.064 376 M CB 0.749 33.417 32.600 0.114 0.000 1.429 376 M HN 0.918 nan 8.290 nan 0.000 0.418 377 T N 0.284 114.899 114.554 0.103 0.000 2.770 377 T HA -0.009 4.346 4.350 0.008 0.000 0.263 377 T C 0.547 175.292 174.700 0.075 0.000 1.039 377 T CA 0.776 62.927 62.100 0.085 0.000 1.142 377 T CB -0.036 68.886 68.868 0.089 0.000 0.868 377 T HN 0.665 nan 8.240 nan 0.000 0.435 378 D N 1.048 121.498 120.400 0.083 0.000 2.462 378 D HA 0.294 4.939 4.640 0.008 0.000 0.245 378 D C 1.120 177.455 176.300 0.058 0.000 1.122 378 D CA -0.390 53.651 54.000 0.067 0.000 0.864 378 D CB 2.213 43.056 40.800 0.072 0.000 1.098 378 D HN 0.043 nan 8.370 nan 0.000 0.541 379 V N 3.866 123.799 119.914 0.032 0.000 2.343 379 V HA -0.208 3.917 4.120 0.008 0.000 0.247 379 V C 2.440 178.523 176.094 -0.018 0.000 1.051 379 V CA 1.619 63.914 62.300 -0.007 0.000 1.036 379 V CB -0.611 31.204 31.823 -0.013 0.000 0.654 379 V HN 0.658 nan 8.190 nan 0.000 0.451 380 E N 0.578 120.789 120.200 0.018 0.000 2.049 380 E HA -0.298 4.057 4.350 0.008 0.000 0.198 380 E C 2.194 178.822 176.600 0.046 0.000 1.007 380 E CA 1.921 58.343 56.400 0.035 0.000 0.809 380 E CB -0.194 29.533 29.700 0.045 0.000 0.749 380 E HN 0.590 nan 8.360 nan 0.000 0.450 381 A N -0.383 122.476 122.820 0.065 0.000 1.903 381 A HA 0.183 4.509 4.320 0.008 0.000 0.213 381 A C 1.858 179.536 177.584 0.157 0.000 1.185 381 A CA 1.455 53.557 52.037 0.109 0.000 0.628 381 A CB -0.181 18.888 19.000 0.116 0.000 0.830 381 A HN 0.550 nan 8.150 nan 0.000 0.446 382 G N -1.492 107.386 108.800 0.130 0.000 2.135 382 G HA2 -0.141 3.824 3.960 0.008 0.000 0.183 382 G HA3 -0.141 3.824 3.960 0.008 0.000 0.183 382 G C 0.164 175.291 174.900 0.378 0.000 1.004 382 G CA 0.106 45.330 45.100 0.207 0.000 0.677 382 G HN 0.588 nan 8.290 nan 0.000 0.512 383 T N 1.484 116.180 114.554 0.237 0.000 2.853 383 T HA 0.412 4.767 4.350 0.008 0.000 0.298 383 T C 0.383 175.217 174.700 0.224 0.000 0.978 383 T CA 0.617 62.845 62.100 0.213 0.000 1.152 383 T CB 0.892 69.850 68.868 0.150 0.000 0.914 383 T HN 0.453 nan 8.240 nan 0.000 0.539 384 Q N 2.683 122.637 119.800 0.257 0.000 2.331 384 Q HA 0.490 4.835 4.340 0.008 0.000 0.267 384 Q C -0.488 175.680 176.000 0.280 0.000 1.006 384 Q CA -0.620 55.338 55.803 0.259 0.000 0.818 384 Q CB 2.181 31.107 28.738 0.313 0.000 1.276 384 Q HN 0.632 nan 8.270 nan 0.000 0.450 385 E N 1.069 121.363 120.200 0.157 0.000 2.366 385 E HA 0.282 4.637 4.350 0.008 0.000 0.278 385 E C -1.074 175.524 176.600 -0.003 0.000 0.923 385 E CA -0.814 55.663 56.400 0.128 0.000 0.761 385 E CB 2.531 32.316 29.700 0.142 0.000 1.231 385 E HN 0.244 nan 8.360 nan 0.000 0.443 386 V N 3.806 123.691 119.914 -0.049 0.000 2.493 386 V HA -0.053 4.072 4.120 0.008 0.000 0.292 386 V C 1.331 177.435 176.094 0.016 0.000 1.016 386 V CA 0.802 63.066 62.300 -0.059 0.000 1.097 386 V CB -0.290 31.514 31.823 -0.032 0.000 0.947 386 V HN 0.677 nan 8.190 nan 0.000 0.479 387 I N 2.042 122.635 120.570 0.037 0.000 3.860 387 I HA 0.609 4.784 4.170 0.008 0.000 0.319 387 I C 0.740 176.880 176.117 0.039 0.000 1.279 387 I CA 0.472 61.806 61.300 0.057 0.000 1.220 387 I CB 0.467 38.523 38.000 0.093 0.000 1.027 387 I HN 0.636 nan 8.210 nan 0.000 0.428 388 G N 0.584 109.409 108.800 0.041 0.000 2.616 388 G HA2 0.359 4.324 3.960 0.008 0.000 0.294 388 G HA3 0.359 4.324 3.960 0.008 0.000 0.294 388 G C -2.275 172.625 174.900 0.000 0.000 1.489 388 G CA -0.550 44.517 45.100 -0.055 0.000 0.836 388 G HN 0.056 nan 8.290 nan 0.000 0.527 389 D N -0.602 119.711 120.400 -0.145 0.000 2.350 389 D HA 0.574 5.219 4.640 0.008 0.000 0.238 389 D C -1.405 174.838 176.300 -0.095 0.000 0.989 389 D CA -0.168 53.740 54.000 -0.154 0.000 0.921 389 D CB 2.730 43.335 40.800 -0.325 0.000 1.297 389 D HN 0.327 nan 8.370 nan 0.000 0.490 390 Y N 0.650 120.787 120.300 -0.272 0.000 2.406 390 Y HA 0.480 5.035 4.550 0.008 0.000 0.340 390 Y C -1.794 173.861 175.900 -0.409 0.000 0.975 390 Y CA -1.161 56.921 58.100 -0.029 0.000 1.056 390 Y CB 1.014 39.633 38.460 0.265 0.000 1.210 390 Y HN 0.179 nan 8.280 nan 0.000 0.448 391 F N 5.063 124.665 119.950 -0.579 0.000 2.375 391 F HA 0.462 4.994 4.527 0.010 0.000 0.361 391 F C 1.195 176.590 175.800 -0.676 0.000 1.117 391 F CA -0.220 57.488 58.000 -0.487 0.000 1.037 391 F CB 1.617 40.436 39.000 -0.302 0.000 1.192 391 F HN 0.764 nan 8.300 nan 0.000 0.452 392 G N 3.127 111.748 108.800 -0.298 0.000 2.739 392 G HA2 -0.306 3.659 3.960 0.008 0.000 0.216 392 G HA3 -0.306 3.659 3.960 0.008 0.000 0.216 392 G C 1.693 176.486 174.900 -0.178 0.000 1.298 392 G CA 1.060 46.090 45.100 -0.117 0.000 0.804 392 G HN 0.606 nan 8.290 nan 0.000 0.623 393 K N 0.114 120.261 120.400 -0.422 0.000 2.000 393 K HA -0.195 4.131 4.320 0.008 0.000 0.218 393 K C 2.588 178.957 176.600 -0.384 0.000 1.053 393 K CA 1.937 57.722 56.287 -0.835 0.000 0.946 393 K CB -0.215 31.742 32.500 -0.904 0.000 0.723 393 K HN 0.344 nan 8.250 nan 0.000 0.446 394 E N -0.956 119.083 120.200 -0.268 0.000 2.108 394 E HA -0.207 4.148 4.350 0.008 0.000 0.203 394 E C 1.407 177.935 176.600 -0.120 0.000 1.022 394 E CA 1.519 57.813 56.400 -0.177 0.000 0.823 394 E CB -0.422 29.187 29.700 -0.151 0.000 0.744 394 E HN 0.689 nan 8.360 nan 0.000 0.456 395 G N 1.911 110.623 108.800 -0.148 0.000 2.149 395 G HA2 -0.310 3.655 3.960 0.008 0.000 0.235 395 G HA3 -0.310 3.655 3.960 0.008 0.000 0.235 395 G C 0.106 175.043 174.900 0.063 0.000 1.018 395 G CA 0.493 45.572 45.100 -0.035 0.000 0.728 395 G HN 0.408 nan 8.290 nan 0.000 0.508 396 R N -1.500 118.987 120.500 -0.022 0.000 2.628 396 R HA 0.809 5.154 4.340 0.008 0.000 0.288 396 R C -0.816 175.676 176.300 0.320 0.000 0.980 396 R CA -1.203 55.002 56.100 0.175 0.000 0.891 396 R CB 1.556 31.914 30.300 0.096 0.000 1.188 396 R HN 0.317 nan 8.270 nan 0.000 0.450 397 F N 2.085 122.232 119.950 0.329 0.000 2.440 397 F HA 0.492 5.024 4.527 0.008 0.000 0.328 397 F C -0.823 175.043 175.800 0.110 0.000 1.070 397 F CA -0.618 57.575 58.000 0.323 0.000 1.011 397 F CB 1.575 40.670 39.000 0.158 0.000 1.226 397 F HN 0.827 nan 8.300 nan 0.000 0.491 398 E N 4.585 124.227 120.200 -0.930 0.000 2.422 398 E HA 0.254 4.609 4.350 0.008 0.000 0.289 398 E C -1.865 174.299 176.600 -0.726 0.000 0.985 398 E CA -1.050 54.959 56.400 -0.652 0.000 0.812 398 E CB 1.082 30.678 29.700 -0.174 0.000 1.226 398 E HN 0.441 nan 8.360 nan 0.000 0.419 399 M N 2.708 122.016 119.600 -0.487 0.000 2.217 399 M HA 0.259 4.744 4.480 0.008 0.000 0.352 399 M C 0.461 176.681 176.300 -0.134 0.000 1.376 399 M CA 0.164 55.306 55.300 -0.264 0.000 1.107 399 M CB 0.044 32.576 32.600 -0.114 0.000 1.723 399 M HN 0.549 nan 8.290 nan 0.000 0.461 400 R N 2.454 122.904 120.500 -0.083 0.000 2.679 400 R HA 0.209 4.554 4.340 0.008 0.000 0.268 400 R C -1.715 174.578 176.300 -0.012 0.000 1.044 400 R CA -1.090 54.993 56.100 -0.029 0.000 1.105 400 R CB -0.425 29.875 30.300 -0.000 0.000 0.989 400 R HN 0.461 nan 8.270 nan 0.000 0.447 401 P HA 0.000 nan 4.420 nan 0.000 0.216 401 P CA 0.000 63.102 63.100 0.004 0.000 0.800 401 P CB 0.000 31.705 31.700 0.008 0.000 0.726