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 2jak_1_A DATA FIRST_RESID 30 DATA SEQUENCE IRDVXPADQE KLFIQKLRQC CVLFDFVSDP LSDLKWKEVK RAALSEMVEY DATA SEQUENCE ITHNRNVITE PIYPEVVHMF AVNMFRTLPP XXXXXXXXXX XXXXXPTLEA DATA SEQUENCE AWPHLQLVYE FFLRFLESPD FQPNIAKKYI DQKFVLQLLE LFDSEDPRER DATA SEQUENCE DFLKTTLHRI YGKFLGLRAY IRKQINNIFY RFIYETEHHN GIAELLEILG DATA SEQUENCE SIINGFALPL KEEHKIFLLK VLLPLHKVKS LSVYHPQLAY CVVQFLEKDS DATA SEQUENCE TLTEPVVMAL LKYWPKTHSP KEVMFLNELE EILDVIEPSE FVKIMEPLFR DATA SEQUENCE QLAKCVSSPH FQVAERALYY WNNEYIMSLI SDNAAKILPI MFP 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 30 I HA 0.000 nan 4.170 nan 0.000 0.288 30 I C 0.000 176.143 176.117 0.043 0.000 1.063 30 I CA 0.000 61.348 61.300 0.079 0.000 1.566 30 I CB 0.000 38.055 38.000 0.091 0.000 1.214 31 R N 1.905 122.427 120.500 0.037 0.000 2.608 31 R HA 0.782 5.123 4.340 0.002 0.000 0.255 31 R C -0.275 176.028 176.300 0.005 0.000 1.086 31 R CA 0.404 56.514 56.100 0.016 0.000 1.125 31 R CB -0.654 nan 30.300 nan 0.000 1.193 31 R HN 0.502 nan 8.270 nan 0.000 0.553 32 D N 0.009 120.406 120.400 -0.005 0.000 2.780 32 D HA 0.587 5.228 4.640 0.002 0.000 0.242 32 D C 0.487 176.773 176.300 -0.024 0.000 1.135 32 D CA 0.032 54.024 54.000 -0.013 0.000 0.859 32 D CB 1.437 42.231 40.800 -0.011 0.000 1.530 32 D HN 1.359 nan 8.370 nan 0.000 0.493 36 A N 1.737 124.551 122.820 -0.009 0.000 3.117 36 A HA 0.382 4.703 4.320 0.002 0.000 0.255 36 A C 1.193 178.784 177.584 0.011 0.000 1.583 36 A CA 0.984 53.022 52.037 0.002 0.000 1.234 36 A CB -0.436 18.564 19.000 -0.000 0.000 1.076 36 A HN 0.688 nan 8.150 nan 0.000 0.653 37 D N -0.853 119.559 120.400 0.020 0.000 4.286 37 D HA -0.224 4.417 4.640 0.002 0.000 0.203 37 D C 0.502 176.833 176.300 0.051 0.000 1.071 37 D CA 2.339 56.361 54.000 0.038 0.000 2.291 37 D CB -1.111 39.710 40.800 0.034 0.000 1.164 37 D HN 0.670 nan 8.370 nan 0.000 0.407 38 Q N 0.800 120.627 119.800 0.045 0.000 2.396 38 Q HA 0.280 4.621 4.340 0.002 0.000 0.221 38 Q C 1.373 177.432 176.000 0.098 0.000 1.025 38 Q CA 0.501 56.344 55.803 0.067 0.000 0.946 38 Q CB 0.651 29.421 28.738 0.053 0.000 1.224 38 Q HN 0.516 nan 8.270 nan 0.000 0.539 39 E N -0.254 120.029 120.200 0.139 0.000 2.447 39 E HA -0.095 4.256 4.350 0.002 0.000 0.195 39 E C 1.557 178.256 176.600 0.166 0.000 1.028 39 E CA 0.288 56.826 56.400 0.230 0.000 0.876 39 E CB 0.194 30.050 29.700 0.259 0.000 0.885 39 E HN 0.234 nan 8.360 nan 0.000 0.500 40 K N 0.818 121.274 120.400 0.093 0.000 2.103 40 K HA -0.111 4.210 4.320 0.002 0.000 0.207 40 K C 1.916 178.538 176.600 0.036 0.000 1.048 40 K CA 1.258 57.574 56.287 0.049 0.000 0.930 40 K CB -0.635 31.885 32.500 0.034 0.000 0.716 40 K HN 0.359 nan 8.250 nan 0.000 0.444 41 L N -0.324 120.930 121.223 0.051 0.000 2.270 41 L HA 0.262 4.603 4.340 0.002 0.000 0.210 41 L C 1.964 178.877 176.870 0.071 0.000 1.104 41 L CA 1.186 56.046 54.840 0.034 0.000 0.804 41 L CB -0.479 41.589 42.059 0.014 0.000 0.937 41 L HN 0.396 nan 8.230 nan 0.000 0.450 42 F N 0.246 120.153 119.950 -0.071 0.000 2.134 42 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 42 F C 2.144 177.917 175.800 -0.044 0.000 1.097 42 F CA 1.531 59.485 58.000 -0.077 0.000 1.264 42 F CB -0.429 38.553 39.000 -0.029 0.000 1.001 42 F HN 0.036 nan 8.300 nan 0.000 0.479 43 I N -0.113 120.342 120.570 -0.193 0.000 2.127 43 I HA -0.392 3.779 4.170 0.002 0.000 0.241 43 I C 2.494 178.501 176.117 -0.183 0.000 1.075 43 I CA 1.662 62.799 61.300 -0.272 0.000 1.334 43 I CB -1.086 36.828 38.000 -0.143 0.000 1.040 43 I HN 0.079 nan 8.210 nan 0.000 0.405 44 Q N 0.215 119.960 119.800 -0.092 0.000 2.152 44 Q HA -0.237 4.104 4.340 0.002 0.000 0.206 44 Q C 2.505 178.462 176.000 -0.072 0.000 0.985 44 Q CA 1.907 57.671 55.803 -0.065 0.000 0.863 44 Q CB -0.629 28.091 28.738 -0.031 0.000 0.904 44 Q HN 0.545 nan 8.270 nan 0.000 0.422 45 K N 0.073 120.431 120.400 -0.070 0.000 2.025 45 K HA 0.053 4.374 4.320 0.002 0.000 0.207 45 K C 2.307 178.828 176.600 -0.132 0.000 1.049 45 K CA 1.172 57.418 56.287 -0.068 0.000 0.933 45 K CB -0.821 31.673 32.500 -0.009 0.000 0.714 45 K HN 0.497 nan 8.250 nan 0.000 0.438 46 L N 0.182 121.274 121.223 -0.219 0.000 2.043 46 L HA -0.200 4.141 4.340 0.002 0.000 0.212 46 L C 2.789 179.562 176.870 -0.162 0.000 1.075 46 L CA 1.746 56.433 54.840 -0.254 0.000 0.752 46 L CB -0.402 41.449 42.059 -0.348 0.000 0.891 46 L HN 0.205 nan 8.230 nan 0.000 0.432 47 R N -0.749 119.674 120.500 -0.128 0.000 2.092 47 R HA -0.175 4.166 4.340 0.002 0.000 0.231 47 R C 2.327 178.590 176.300 -0.063 0.000 1.119 47 R CA 1.053 57.106 56.100 -0.079 0.000 0.970 47 R CB -0.236 30.020 30.300 -0.074 0.000 0.864 47 R HN 0.393 nan 8.270 nan 0.000 0.440 48 Q N 0.055 119.819 119.800 -0.060 0.000 2.112 48 Q HA -0.228 4.113 4.340 0.002 0.000 0.206 48 Q C 1.335 177.320 176.000 -0.026 0.000 0.987 48 Q CA 1.737 57.522 55.803 -0.030 0.000 0.858 48 Q CB -0.042 28.686 28.738 -0.016 0.000 0.905 48 Q HN 0.426 nan 8.270 nan 0.000 0.420 49 C N -0.384 118.871 119.300 -0.075 0.000 2.576 49 C HA 0.082 4.543 4.460 0.002 0.000 0.267 49 C C 2.144 177.076 174.990 -0.096 0.000 1.364 49 C CA -0.473 58.486 59.018 -0.100 0.000 1.723 49 C CB -1.332 26.296 27.740 -0.187 0.000 1.778 49 C HN 0.631 nan 8.230 nan 0.000 0.572 50 C N -0.365 118.887 119.300 -0.080 0.000 2.594 50 C HA 0.102 4.563 4.460 0.002 0.000 0.265 50 C C 1.232 176.161 174.990 -0.101 0.000 1.351 50 C CA -0.038 58.925 59.018 -0.091 0.000 1.744 50 C CB -1.221 26.498 27.740 -0.035 0.000 1.890 50 C HN 0.429 nan 8.230 nan 0.000 0.551 51 V N 3.192 123.047 119.914 -0.098 0.000 2.529 51 V HA 0.098 4.220 4.120 0.002 0.000 0.292 51 V C 0.052 175.987 176.094 -0.265 0.000 1.028 51 V CA 0.816 62.986 62.300 -0.217 0.000 1.074 51 V CB 0.110 31.794 31.823 -0.230 0.000 0.958 51 V HN 0.358 nan 8.190 nan 0.000 0.481 52 L N 6.015 127.022 121.223 -0.361 0.000 2.307 52 L HA 0.604 4.945 4.340 0.002 0.000 0.284 52 L C -0.549 176.083 176.870 -0.395 0.000 1.023 52 L CA -0.213 54.511 54.840 -0.193 0.000 0.810 52 L CB 1.361 43.351 42.059 -0.115 0.000 1.231 52 L HN 0.441 nan 8.230 nan 0.000 0.423 53 F N 0.204 120.178 119.950 0.040 0.000 2.541 53 F HA 0.315 4.842 4.527 0.001 0.000 0.331 53 F C 0.212 175.894 175.800 -0.198 0.000 1.057 53 F CA -0.726 57.195 58.000 -0.132 0.000 0.975 53 F CB 1.344 40.190 39.000 -0.258 0.000 1.246 53 F HN 0.341 nan 8.300 nan 0.000 0.484 54 D N 0.869 121.202 120.400 -0.112 0.000 2.359 54 D HA 0.273 4.914 4.640 0.002 0.000 0.230 54 D C -0.192 175.959 176.300 -0.249 0.000 1.118 54 D CA 0.062 54.005 54.000 -0.096 0.000 0.844 54 D CB 0.331 41.096 40.800 -0.059 0.000 1.059 54 D HN 0.319 nan 8.370 nan 0.000 0.493 55 F N 2.325 122.291 119.950 0.027 0.000 2.717 55 F HA 0.097 4.625 4.527 0.002 0.000 0.295 55 F C 1.896 177.704 175.800 0.014 0.000 1.117 55 F CA -0.202 57.801 58.000 0.005 0.000 1.361 55 F CB 0.366 39.354 39.000 -0.019 0.000 1.112 55 F HN 0.346 nan 8.300 nan 0.000 0.594 56 V N -1.428 118.588 119.914 0.171 0.000 2.492 56 V HA -0.103 4.018 4.120 0.002 0.000 0.241 56 V C 2.042 178.177 176.094 0.067 0.000 1.041 56 V CA 2.038 64.406 62.300 0.113 0.000 1.057 56 V CB 0.108 31.988 31.823 0.095 0.000 0.711 56 V HN 0.236 nan 8.190 nan 0.000 0.468 57 S N -0.879 114.849 115.700 0.046 0.000 2.371 57 S HA 0.056 4.527 4.470 0.002 0.000 0.219 57 S C 0.667 175.279 174.600 0.020 0.000 1.040 57 S CA 0.517 58.734 58.200 0.027 0.000 0.958 57 S CB 0.012 63.221 63.200 0.016 0.000 0.860 57 S HN 0.583 nan 8.310 nan 0.000 0.487 58 D N 1.327 121.733 120.400 0.009 0.000 2.441 58 D HA 0.324 4.966 4.640 0.002 0.000 0.231 58 D C -1.954 174.340 176.300 -0.009 0.000 1.073 58 D CA -2.106 51.894 54.000 -0.000 0.000 0.850 58 D CB 1.861 42.655 40.800 -0.011 0.000 1.062 58 D HN 0.055 nan 8.370 nan 0.000 0.524 59 P HA 0.070 nan 4.420 nan 0.000 0.234 59 P C 1.343 178.644 177.300 0.003 0.000 1.175 59 P CA 0.132 63.247 63.100 0.025 0.000 0.801 59 P CB 0.739 32.475 31.700 0.060 0.000 0.891 60 L N 0.344 121.568 121.223 0.001 0.000 2.645 60 L HA 0.090 4.431 4.340 0.002 0.000 0.235 60 L C 0.785 177.649 176.870 -0.009 0.000 1.150 60 L CA 0.018 54.857 54.840 -0.001 0.000 0.911 60 L CB -0.574 41.488 42.059 0.006 0.000 1.077 60 L HN 0.014 nan 8.230 nan 0.000 0.438 61 S N -1.761 113.921 115.700 -0.030 0.000 2.462 61 S HA 0.262 4.733 4.470 0.002 0.000 0.294 61 S C 0.091 174.686 174.600 -0.009 0.000 1.144 61 S CA -0.776 57.416 58.200 -0.013 0.000 1.088 61 S CB 1.461 64.647 63.200 -0.022 0.000 1.009 61 S HN 0.292 nan 8.310 nan 0.000 0.484 62 D N 1.276 121.726 120.400 0.084 0.000 2.723 62 D HA -0.113 4.528 4.640 0.002 0.000 0.236 62 D C 0.638 176.975 176.300 0.062 0.000 1.138 62 D CA 0.254 54.380 54.000 0.210 0.000 0.676 62 D CB -1.081 39.920 40.800 0.336 0.000 1.069 62 D HN 0.385 nan 8.370 nan 0.000 0.430 63 L N 0.543 121.762 121.223 -0.006 0.000 1.989 63 L HA -0.184 4.157 4.340 0.002 0.000 0.211 63 L C 2.721 179.523 176.870 -0.114 0.000 1.071 63 L CA 2.210 57.011 54.840 -0.066 0.000 0.749 63 L CB -1.287 40.742 42.059 -0.050 0.000 0.890 63 L HN 0.213 nan 8.230 nan 0.000 0.431 64 K N -0.520 119.770 120.400 -0.184 0.000 2.074 64 K HA -0.234 4.087 4.320 0.002 0.000 0.209 64 K C 2.004 178.374 176.600 -0.382 0.000 1.048 64 K CA 1.933 57.998 56.287 -0.369 0.000 0.926 64 K CB -0.663 31.467 32.500 -0.618 0.000 0.713 64 K HN 0.348 nan 8.250 nan 0.000 0.444 65 W N 0.704 121.944 121.300 -0.099 0.000 2.481 65 W HA 0.219 4.878 4.660 -0.002 0.000 0.293 65 W C 2.020 178.310 176.519 -0.381 0.000 1.201 65 W CA 0.265 57.539 57.345 -0.118 0.000 1.328 65 W CB -0.135 29.374 29.460 0.082 0.000 1.112 65 W HN -0.062 nan 8.180 nan 0.000 0.546 66 K N 0.562 120.703 120.400 -0.431 0.000 2.089 66 K HA -0.273 4.048 4.320 0.002 0.000 0.210 66 K C 1.809 178.366 176.600 -0.071 0.000 1.048 66 K CA 2.056 58.065 56.287 -0.462 0.000 0.926 66 K CB -0.253 32.032 32.500 -0.359 0.000 0.714 66 K HN -0.008 nan 8.250 nan 0.000 0.448 67 E N 0.624 120.773 120.200 -0.085 0.000 2.106 67 E HA -0.117 4.234 4.350 0.002 0.000 0.192 67 E C 1.785 178.350 176.600 -0.059 0.000 0.984 67 E CA 0.873 57.242 56.400 -0.051 0.000 0.806 67 E CB -0.013 29.639 29.700 -0.080 0.000 0.750 67 E HN 0.039 nan 8.360 nan 0.000 0.458 68 V N 1.048 120.923 119.914 -0.064 0.000 2.261 68 V HA -0.285 3.836 4.120 0.002 0.000 0.246 68 V C 2.482 178.553 176.094 -0.039 0.000 1.047 68 V CA 2.271 64.553 62.300 -0.029 0.000 1.015 68 V CB -0.647 31.204 31.823 0.047 0.000 0.642 68 V HN 0.311 nan 8.190 nan 0.000 0.446 69 K N 0.413 120.777 120.400 -0.060 0.000 1.991 69 K HA -0.242 4.079 4.320 0.002 0.000 0.212 69 K C 2.421 178.875 176.600 -0.243 0.000 1.049 69 K CA 1.900 58.095 56.287 -0.152 0.000 0.932 69 K CB -0.339 32.030 32.500 -0.218 0.000 0.717 69 K HN 0.195 nan 8.250 nan 0.000 0.441 70 R N -0.016 120.348 120.500 -0.228 0.000 2.249 70 R HA -0.121 4.221 4.340 0.002 0.000 0.230 70 R C 1.858 178.114 176.300 -0.073 0.000 1.121 70 R CA 1.149 57.178 56.100 -0.120 0.000 0.997 70 R CB -0.136 30.221 30.300 0.095 0.000 0.867 70 R HN 0.403 nan 8.270 nan 0.000 0.465 71 A N 0.221 123.001 122.820 -0.068 0.000 1.861 71 A HA 0.078 4.400 4.320 0.002 0.000 0.212 71 A C 2.268 179.817 177.584 -0.059 0.000 1.199 71 A CA 0.977 52.985 52.037 -0.048 0.000 0.613 71 A CB -0.578 18.397 19.000 -0.041 0.000 0.846 71 A HN 0.388 nan 8.150 nan 0.000 0.446 72 A N -0.046 122.728 122.820 -0.076 0.000 1.940 72 A HA -0.076 4.245 4.320 0.002 0.000 0.219 72 A C 2.160 179.676 177.584 -0.115 0.000 1.176 72 A CA 1.577 53.565 52.037 -0.082 0.000 0.631 72 A CB -0.681 18.270 19.000 -0.082 0.000 0.814 72 A HN 0.467 nan 8.150 nan 0.000 0.446 73 L N -1.108 120.021 121.223 -0.157 0.000 1.970 73 L HA -0.187 4.155 4.340 0.002 0.000 0.212 73 L C 2.890 179.714 176.870 -0.076 0.000 1.071 73 L CA 1.710 56.440 54.840 -0.183 0.000 0.751 73 L CB -0.663 41.275 42.059 -0.203 0.000 0.889 73 L HN 0.425 nan 8.230 nan 0.000 0.432 74 S N -0.780 114.895 115.700 -0.042 0.000 2.387 74 S HA -0.277 4.194 4.470 0.002 0.000 0.230 74 S C 1.957 176.583 174.600 0.043 0.000 1.035 74 S CA 1.822 60.031 58.200 0.014 0.000 1.014 74 S CB -0.216 62.989 63.200 0.009 0.000 0.836 74 S HN 0.462 nan 8.310 nan 0.000 0.466 75 E N 0.078 120.287 120.200 0.016 0.000 2.031 75 E HA -0.154 4.197 4.350 0.002 0.000 0.193 75 E C 2.141 178.794 176.600 0.088 0.000 0.994 75 E CA 1.298 57.717 56.400 0.033 0.000 0.800 75 E CB -0.230 29.463 29.700 -0.011 0.000 0.752 75 E HN 0.548 nan 8.360 nan 0.000 0.447 76 M N 0.261 119.898 119.600 0.062 0.000 2.213 76 M HA -0.152 4.329 4.480 0.002 0.000 0.263 76 M C 2.282 178.820 176.300 0.396 0.000 1.062 76 M CA 0.848 56.243 55.300 0.159 0.000 1.105 76 M CB 0.017 32.547 32.600 -0.117 0.000 1.385 76 M HN 0.104 nan 8.290 nan 0.000 0.417 77 V N 0.289 120.407 119.914 0.341 0.000 2.233 77 V HA -0.280 3.842 4.120 0.002 0.000 0.247 77 V C 2.321 178.582 176.094 0.279 0.000 1.050 77 V CA 1.885 64.408 62.300 0.371 0.000 1.010 77 V CB -0.724 31.253 31.823 0.255 0.000 0.637 77 V HN 0.445 nan 8.190 nan 0.000 0.444 78 E N -0.835 119.513 120.200 0.247 0.000 2.070 78 E HA -0.280 4.071 4.350 0.002 0.000 0.197 78 E C 2.105 178.891 176.600 0.310 0.000 1.004 78 E CA 2.097 58.674 56.400 0.295 0.000 0.805 78 E CB -0.340 29.477 29.700 0.195 0.000 0.744 78 E HN 0.737 nan 8.360 nan 0.000 0.451 79 Y N 1.197 121.559 120.300 0.104 0.000 2.070 79 Y HA -0.235 4.317 4.550 0.004 0.000 0.280 79 Y C 2.545 178.456 175.900 0.019 0.000 1.148 79 Y CA 1.298 59.411 58.100 0.022 0.000 1.125 79 Y CB -0.613 37.796 38.460 -0.086 0.000 0.975 79 Y HN -0.150 nan 8.280 nan 0.000 0.492 80 I N -1.034 119.573 120.570 0.061 0.000 2.493 80 I HA -0.185 3.986 4.170 0.002 0.000 0.254 80 I C 2.191 178.263 176.117 -0.074 0.000 1.160 80 I CA 1.864 63.136 61.300 -0.048 0.000 1.445 80 I CB -1.178 36.885 38.000 0.105 0.000 1.086 80 I HN 0.503 nan 8.210 nan 0.000 0.433 81 T N -2.332 112.210 114.554 -0.020 0.000 3.145 81 T HA 0.122 4.473 4.350 0.002 0.000 0.255 81 T C 1.043 175.550 174.700 -0.321 0.000 1.039 81 T CA 0.504 62.526 62.100 -0.128 0.000 0.928 81 T CB -0.314 68.501 68.868 -0.088 0.000 1.029 81 T HN 0.708 nan 8.240 nan 0.000 0.554 82 H N -1.241 117.791 119.070 -0.064 0.000 3.049 82 H HA 0.332 4.890 4.556 0.002 0.000 0.212 82 H C 1.182 176.448 175.328 -0.102 0.000 0.894 82 H CA 0.378 56.392 56.048 -0.058 0.000 0.968 82 H CB 0.197 29.948 29.762 -0.019 0.000 1.271 82 H HN 0.333 nan 8.280 nan 0.000 0.531 83 N N 0.744 119.396 118.700 -0.081 0.000 2.447 83 N HA 0.470 5.211 4.740 0.002 0.000 0.271 83 N C 0.786 176.163 175.510 -0.223 0.000 1.226 83 N CA 0.133 53.065 53.050 -0.196 0.000 0.980 83 N CB 1.143 39.390 38.487 -0.400 0.000 1.206 83 N HN 0.274 nan 8.380 nan 0.000 0.558 84 R N -0.792 119.595 120.500 -0.188 0.000 1.787 84 R HA 0.195 4.536 4.340 0.002 0.000 0.132 84 R C -0.357 175.867 176.300 -0.127 0.000 2.093 84 R CA -0.093 55.928 56.100 -0.132 0.000 1.747 84 R CB -0.034 30.221 30.300 -0.075 0.000 1.388 84 R HN 0.692 nan 8.270 nan 0.000 0.484 85 N N 0.546 119.201 118.700 -0.075 0.000 2.549 85 N HA 0.054 4.795 4.740 0.002 0.000 0.267 85 N C -0.185 175.314 175.510 -0.018 0.000 1.182 85 N CA -0.254 52.778 53.050 -0.030 0.000 1.019 85 N CB 1.407 39.892 38.487 -0.004 0.000 1.380 85 N HN 0.096 nan 8.380 nan 0.000 0.505 86 V N 2.814 122.716 119.914 -0.021 0.000 3.661 86 V HA 0.263 4.384 4.120 0.002 0.000 0.271 86 V C 0.275 176.466 176.094 0.162 0.000 1.315 86 V CA 0.657 62.984 62.300 0.045 0.000 1.072 86 V CB 0.112 31.901 31.823 -0.056 0.000 0.830 86 V HN 0.592 nan 8.190 nan 0.000 0.443 87 I N 1.254 121.912 120.570 0.146 0.000 2.772 87 I HA 0.200 4.371 4.170 0.002 0.000 0.326 87 I C 0.156 176.356 176.117 0.139 0.000 1.461 87 I CA 0.313 61.687 61.300 0.122 0.000 0.815 87 I CB 0.771 38.811 38.000 0.066 0.000 1.942 87 I HN 0.327 nan 8.210 nan 0.000 0.579 88 T N -2.575 112.092 114.554 0.188 0.000 2.948 88 T HA 0.425 4.776 4.350 0.002 0.000 0.285 88 T C 1.402 176.315 174.700 0.356 0.000 1.019 88 T CA -0.633 61.613 62.100 0.244 0.000 1.013 88 T CB 1.928 70.900 68.868 0.173 0.000 1.117 88 T HN 0.125 nan 8.240 nan 0.000 0.533 89 E N 1.036 121.423 120.200 0.311 0.000 2.132 89 E HA -0.203 4.149 4.350 0.002 0.000 0.218 89 E C -0.593 176.168 176.600 0.269 0.000 1.058 89 E CA 1.872 58.441 56.400 0.281 0.000 0.882 89 E CB -2.363 27.424 29.700 0.145 0.000 0.774 89 E HN 0.590 nan 8.360 nan 0.000 0.467 90 P HA -0.142 nan 4.420 nan 0.000 0.216 90 P C 1.946 179.278 177.300 0.053 0.000 1.150 90 P CA 1.445 64.604 63.100 0.098 0.000 0.843 90 P CB -0.353 31.392 31.700 0.076 0.000 0.787 91 I N -5.358 115.256 120.570 0.073 0.000 3.428 91 I HA -0.030 4.141 4.170 0.002 0.000 0.286 91 I C 2.221 178.290 176.117 -0.079 0.000 1.287 91 I CA 0.601 61.875 61.300 -0.043 0.000 1.396 91 I CB -1.103 36.903 38.000 0.010 0.000 1.062 91 I HN -0.260 nan 8.210 nan 0.000 0.471 92 Y N 1.968 122.268 120.300 -0.000 0.000 2.163 92 Y HA -0.005 4.546 4.550 0.002 0.000 0.288 92 Y C -0.040 175.681 175.900 -0.299 0.000 1.136 92 Y CA 2.023 60.122 58.100 -0.001 0.000 1.147 92 Y CB -1.898 36.611 38.460 0.081 0.000 0.987 92 Y HN 0.245 nan 8.280 nan 0.000 0.509 93 P HA -0.136 nan 4.420 nan 0.000 0.217 93 P C 1.056 178.230 177.300 -0.209 0.000 1.150 93 P CA 1.538 64.244 63.100 -0.657 0.000 0.832 93 P CB 0.123 31.425 31.700 -0.662 0.000 0.787 94 E N 0.102 120.200 120.200 -0.171 0.000 2.058 94 E HA -0.113 4.239 4.350 0.002 0.000 0.194 94 E C 2.265 178.813 176.600 -0.087 0.000 0.997 94 E CA 0.899 57.222 56.400 -0.128 0.000 0.801 94 E CB -1.447 28.131 29.700 -0.204 0.000 0.746 94 E HN 0.095 nan 8.360 nan 0.000 0.450 95 V N 1.124 120.957 119.914 -0.136 0.000 2.255 95 V HA -0.230 3.891 4.120 0.002 0.000 0.247 95 V C 2.598 178.707 176.094 0.026 0.000 1.051 95 V CA 1.623 63.857 62.300 -0.110 0.000 1.018 95 V CB -0.617 30.920 31.823 -0.477 0.000 0.641 95 V HN 0.066 nan 8.190 nan 0.000 0.445 96 V N -0.516 119.445 119.914 0.078 0.000 2.427 96 V HA -0.258 3.863 4.120 0.002 0.000 0.248 96 V C 2.383 178.610 176.094 0.221 0.000 1.051 96 V CA 2.210 64.642 62.300 0.220 0.000 1.048 96 V CB -0.895 31.081 31.823 0.254 0.000 0.666 96 V HN 0.681 nan 8.190 nan 0.000 0.456 97 H N -0.664 118.442 119.070 0.059 0.000 2.326 97 H HA -0.158 4.399 4.556 0.002 0.000 0.301 97 H C 2.400 177.705 175.328 -0.039 0.000 1.081 97 H CA 2.040 58.108 56.048 0.034 0.000 1.334 97 H CB 0.014 29.775 29.762 -0.002 0.000 1.385 97 H HN 0.248 nan 8.280 nan 0.000 0.504 98 M N 0.367 119.958 119.600 -0.015 0.000 2.082 98 M HA -0.228 4.253 4.480 0.002 0.000 0.258 98 M C 2.268 178.434 176.300 -0.222 0.000 1.069 98 M CA 1.517 56.743 55.300 -0.123 0.000 1.102 98 M CB -1.101 31.442 32.600 -0.094 0.000 1.336 98 M HN 0.285 nan 8.290 nan 0.000 0.404 99 F N 0.727 120.475 119.950 -0.336 0.000 2.069 99 F HA -0.200 4.327 4.527 0.001 0.000 0.298 99 F C 2.333 177.688 175.800 -0.741 0.000 1.113 99 F CA 2.425 60.096 58.000 -0.547 0.000 1.214 99 F CB -0.543 38.006 39.000 -0.751 0.000 0.978 99 F HN 0.247 nan 8.300 nan 0.000 0.474 100 A N -0.481 122.017 122.820 -0.537 0.000 1.933 100 A HA -0.123 4.198 4.320 0.002 0.000 0.218 100 A C 2.260 179.449 177.584 -0.658 0.000 1.175 100 A CA 1.823 53.304 52.037 -0.927 0.000 0.628 100 A CB -1.331 17.537 19.000 -0.220 0.000 0.814 100 A HN 0.293 nan 8.150 nan 0.000 0.444 101 V N 0.436 120.025 119.914 -0.541 0.000 2.427 101 V HA -0.240 3.881 4.120 0.002 0.000 0.248 101 V C 2.183 178.060 176.094 -0.363 0.000 1.051 101 V CA 2.326 64.372 62.300 -0.424 0.000 1.048 101 V CB -0.977 30.566 31.823 -0.467 0.000 0.666 101 V HN 0.624 nan 8.190 nan 0.000 0.456 102 N N -0.844 117.584 118.700 -0.453 0.000 2.207 102 N HA -0.039 4.702 4.740 0.002 0.000 0.182 102 N C 1.664 176.877 175.510 -0.495 0.000 1.020 102 N CA 1.213 54.014 53.050 -0.415 0.000 0.858 102 N CB -0.116 38.103 38.487 -0.447 0.000 0.991 102 N HN 0.242 nan 8.380 nan 0.000 0.427 103 M N -0.557 118.563 119.600 -0.801 0.000 2.447 103 M HA 0.163 4.644 4.480 0.002 0.000 0.266 103 M C -0.161 175.942 176.300 -0.328 0.000 1.120 103 M CA 0.424 55.259 55.300 -0.774 0.000 1.166 103 M CB -0.515 31.220 32.600 -1.442 0.000 1.349 103 M HN -0.019 nan 8.290 nan 0.000 0.463 104 F N 3.622 123.390 119.950 -0.303 0.000 2.541 104 F HA 0.243 4.772 4.527 0.002 0.000 0.347 104 F C 0.327 176.054 175.800 -0.123 0.000 1.242 104 F CA -0.863 57.032 58.000 -0.175 0.000 1.123 104 F CB -0.179 38.728 39.000 -0.155 0.000 1.354 104 F HN 0.130 nan 8.300 nan 0.000 0.621 105 R N -0.448 120.107 120.500 0.093 0.000 2.734 105 R HA 0.408 4.749 4.340 0.002 0.000 0.271 105 R C -0.748 175.581 176.300 0.048 0.000 1.021 105 R CA -1.264 54.862 56.100 0.043 0.000 0.893 105 R CB -0.414 29.889 30.300 0.006 0.000 1.244 105 R HN 0.251 nan 8.270 nan 0.000 0.464 106 T N -0.104 114.472 114.554 0.036 0.000 2.926 106 T HA 0.408 4.759 4.350 0.002 0.000 0.307 106 T C 0.234 174.957 174.700 0.039 0.000 1.059 106 T CA -0.648 61.474 62.100 0.036 0.000 1.122 106 T CB 0.310 69.195 68.868 0.029 0.000 0.972 106 T HN 0.267 nan 8.240 nan 0.000 0.545 107 L N 2.744 123.991 121.223 0.041 0.000 2.375 107 L HA 0.560 4.901 4.340 0.002 0.000 0.268 107 L C -1.386 175.507 176.870 0.039 0.000 1.058 107 L CA -2.286 52.580 54.840 0.043 0.000 0.803 107 L CB -0.441 41.644 42.059 0.044 0.000 1.212 107 L HN 0.642 nan 8.230 nan 0.000 0.451 108 P HA 0.211 nan 4.420 nan 0.000 0.276 108 P C -2.251 175.070 177.300 0.034 0.000 1.264 108 P CA -0.458 62.664 63.100 0.037 0.000 0.815 108 P CB -0.676 31.047 31.700 0.037 0.000 1.121 126 T N 2.508 117.056 114.554 -0.009 0.000 2.811 126 T HA 0.442 4.793 4.350 0.002 0.000 0.309 126 T C 0.519 175.205 174.700 -0.024 0.000 1.005 126 T CA -0.571 61.524 62.100 -0.008 0.000 0.955 126 T CB 0.503 69.376 68.868 0.008 0.000 0.970 126 T HN 0.147 nan 8.240 nan 0.000 0.496 127 L N 2.522 123.720 121.223 -0.041 0.000 2.453 127 L HA 0.402 4.743 4.340 0.002 0.000 0.261 127 L C 0.721 177.570 176.870 -0.035 0.000 1.179 127 L CA -0.397 54.396 54.840 -0.078 0.000 0.813 127 L CB 0.134 42.128 42.059 -0.108 0.000 1.110 127 L HN 0.556 nan 8.230 nan 0.000 0.466 128 E N 0.731 120.912 120.200 -0.032 0.000 2.217 128 E HA 0.326 4.677 4.350 0.002 0.000 0.279 128 E C 0.605 177.241 176.600 0.059 0.000 1.068 128 E CA 0.328 56.766 56.400 0.064 0.000 0.882 128 E CB 1.186 31.006 29.700 0.200 0.000 1.039 128 E HN 0.595 nan 8.360 nan 0.000 0.418 129 A N 4.535 127.377 122.820 0.036 0.000 2.015 129 A HA -0.055 4.266 4.320 0.002 0.000 0.219 129 A C 1.800 179.246 177.584 -0.230 0.000 1.163 129 A CA 1.487 53.531 52.037 0.011 0.000 0.646 129 A CB -0.341 18.724 19.000 0.108 0.000 0.806 129 A HN 0.646 nan 8.150 nan 0.000 0.448 130 A N -1.878 120.778 122.820 -0.273 0.000 2.302 130 A HA 0.106 4.428 4.320 0.002 0.000 0.219 130 A C 1.520 178.793 177.584 -0.517 0.000 1.243 130 A CA -0.019 51.567 52.037 -0.752 0.000 0.856 130 A CB -0.835 18.026 19.000 -0.232 0.000 0.893 130 A HN 0.794 nan 8.150 nan 0.000 0.491 131 W N 1.534 122.590 121.300 -0.406 0.000 2.342 131 W HA -0.121 4.541 4.660 0.003 0.000 0.297 131 W C -1.493 174.915 176.519 -0.185 0.000 1.213 131 W CA 1.960 59.182 57.345 -0.205 0.000 1.251 131 W CB -0.896 28.503 29.460 -0.101 0.000 1.136 131 W HN 0.304 nan 8.180 nan 0.000 0.526 132 P HA -0.185 nan 4.420 nan 0.000 0.218 132 P C 0.855 178.103 177.300 -0.086 0.000 1.146 132 P CA 1.974 64.978 63.100 -0.160 0.000 0.820 132 P CB -0.200 31.421 31.700 -0.132 0.000 0.778 133 H N -2.066 116.782 119.070 -0.369 0.000 2.406 133 H HA 0.202 4.760 4.556 0.002 0.000 0.304 133 H C 1.910 176.994 175.328 -0.406 0.000 1.042 133 H CA 0.644 56.527 56.048 -0.276 0.000 1.360 133 H CB -0.915 28.773 29.762 -0.123 0.000 1.448 133 H HN 0.030 nan 8.280 nan 0.000 0.553 134 L N 0.324 121.310 121.223 -0.395 0.000 2.156 134 L HA -0.120 4.221 4.340 0.002 0.000 0.208 134 L C 2.543 178.934 176.870 -0.799 0.000 1.095 134 L CA 0.975 55.485 54.840 -0.550 0.000 0.770 134 L CB -0.304 41.522 42.059 -0.388 0.000 0.914 134 L HN 0.294 nan 8.230 nan 0.000 0.439 135 Q N 0.721 119.778 119.800 -1.238 0.000 2.061 135 Q HA -0.229 4.112 4.340 0.002 0.000 0.204 135 Q C 2.304 177.955 176.000 -0.582 0.000 0.984 135 Q CA 1.770 56.860 55.803 -1.188 0.000 0.846 135 Q CB -0.045 28.074 28.738 -1.032 0.000 0.902 135 Q HN 0.509 nan 8.270 nan 0.000 0.421 136 L N -0.419 120.572 121.223 -0.387 0.000 2.179 136 L HA -0.118 4.223 4.340 0.002 0.000 0.208 136 L C 2.390 179.181 176.870 -0.132 0.000 1.096 136 L CA 0.261 54.992 54.840 -0.182 0.000 0.779 136 L CB -0.289 41.691 42.059 -0.131 0.000 0.922 136 L HN 0.047 nan 8.230 nan 0.000 0.443 137 V N -0.656 119.111 119.914 -0.246 0.000 2.231 137 V HA -0.364 3.757 4.120 0.002 0.000 0.248 137 V C 2.259 178.332 176.094 -0.034 0.000 1.054 137 V CA 2.135 64.315 62.300 -0.200 0.000 1.015 137 V CB -0.676 30.880 31.823 -0.445 0.000 0.638 137 V HN 0.326 nan 8.190 nan 0.000 0.444 138 Y N 0.103 120.269 120.300 -0.224 0.000 2.145 138 Y HA -0.255 4.297 4.550 0.002 0.000 0.286 138 Y C 2.687 178.478 175.900 -0.181 0.000 1.145 138 Y CA 1.947 59.923 58.100 -0.206 0.000 1.148 138 Y CB -0.179 37.793 38.460 -0.813 0.000 0.981 138 Y HN 0.261 nan 8.280 nan 0.000 0.507 139 E N -0.153 119.941 120.200 -0.177 0.000 2.070 139 E HA -0.273 4.078 4.350 0.002 0.000 0.197 139 E C 1.932 178.672 176.600 0.234 0.000 1.004 139 E CA 1.509 57.967 56.400 0.096 0.000 0.805 139 E CB -0.339 29.430 29.700 0.114 0.000 0.744 139 E HN 0.453 nan 8.360 nan 0.000 0.451 140 F N 0.047 120.060 119.950 0.104 0.000 2.026 140 F HA -0.255 4.274 4.527 0.002 0.000 0.296 140 F C 2.049 178.005 175.800 0.260 0.000 1.133 140 F CA 1.780 59.873 58.000 0.156 0.000 1.188 140 F CB -0.440 38.627 39.000 0.112 0.000 0.968 140 F HN 0.057 nan 8.300 nan 0.000 0.476 141 F N -0.030 120.013 119.950 0.155 0.000 2.154 141 F HA -0.286 4.241 4.527 0.001 0.000 0.301 141 F C 2.017 177.873 175.800 0.093 0.000 1.087 141 F CA 1.056 59.108 58.000 0.086 0.000 1.274 141 F CB -0.237 38.830 39.000 0.111 0.000 1.009 141 F HN 0.088 nan 8.300 nan 0.000 0.485 142 L N 0.815 122.157 121.223 0.199 0.000 1.988 142 L HA -0.183 4.158 4.340 0.002 0.000 0.207 142 L C 2.481 179.307 176.870 -0.072 0.000 1.071 142 L CA 1.705 56.599 54.840 0.089 0.000 0.744 142 L CB -0.928 41.292 42.059 0.269 0.000 0.893 142 L HN -0.001 nan 8.230 nan 0.000 0.433 143 R N -1.122 119.357 120.500 -0.036 0.000 2.159 143 R HA -0.216 4.125 4.340 0.002 0.000 0.237 143 R C 2.253 178.427 176.300 -0.210 0.000 1.131 143 R CA 1.715 57.755 56.100 -0.101 0.000 0.982 143 R CB -1.176 29.096 30.300 -0.048 0.000 0.868 143 R HN 0.459 nan 8.270 nan 0.000 0.453 144 F N 1.450 121.110 119.950 -0.483 0.000 2.113 144 F HA -0.095 4.434 4.527 0.002 0.000 0.297 144 F C 2.066 177.485 175.800 -0.633 0.000 1.103 144 F CA 1.152 58.824 58.000 -0.547 0.000 1.248 144 F CB -0.304 38.277 39.000 -0.699 0.000 0.999 144 F HN -0.159 nan 8.300 nan 0.000 0.475 145 L N 0.659 121.223 121.223 -1.098 0.000 2.127 145 L HA -0.205 4.136 4.340 0.002 0.000 0.211 145 L C 2.131 178.312 176.870 -1.148 0.000 1.089 145 L CA 1.942 55.860 54.840 -1.537 0.000 0.757 145 L CB -0.708 40.795 42.059 -0.926 0.000 0.899 145 L HN 0.417 nan 8.230 nan 0.000 0.434 146 E N -1.049 118.794 120.200 -0.595 0.000 2.498 146 E HA 0.056 4.407 4.350 0.002 0.000 0.203 146 E C 0.754 177.212 176.600 -0.237 0.000 1.013 146 E CA -0.111 56.085 56.400 -0.340 0.000 0.927 146 E CB 0.262 29.847 29.700 -0.192 0.000 1.012 146 E HN 0.167 nan 8.360 nan 0.000 0.482 147 S N 2.913 118.450 115.700 -0.271 0.000 2.558 147 S HA 0.010 4.481 4.470 0.002 0.000 0.293 147 S C -1.141 173.412 174.600 -0.078 0.000 1.292 147 S CA -0.964 57.143 58.200 -0.154 0.000 1.063 147 S CB 0.865 63.980 63.200 -0.141 0.000 0.831 147 S HN 0.055 nan 8.310 nan 0.000 0.499 148 P HA 0.044 nan 4.420 nan 0.000 0.226 148 P C 0.060 177.358 177.300 -0.004 0.000 1.153 148 P CA 0.709 63.791 63.100 -0.030 0.000 0.777 148 P CB -0.019 31.657 31.700 -0.040 0.000 0.794 149 D N -1.137 119.267 120.400 0.006 0.000 2.328 149 D HA 0.036 4.677 4.640 0.002 0.000 0.226 149 D C 0.138 176.490 176.300 0.088 0.000 1.066 149 D CA -0.116 53.902 54.000 0.030 0.000 0.861 149 D CB -0.793 40.020 40.800 0.021 0.000 0.912 149 D HN 0.098 nan 8.370 nan 0.000 0.521 150 F N 1.922 121.813 119.950 -0.098 0.000 2.541 150 F HA 0.079 4.607 4.527 0.001 0.000 0.378 150 F C 0.373 176.131 175.800 -0.070 0.000 1.068 150 F CA -0.149 57.785 58.000 -0.111 0.000 1.199 150 F CB 0.554 39.403 39.000 -0.252 0.000 1.091 150 F HN -0.376 nan 8.300 nan 0.000 0.555 151 Q N 8.099 127.566 119.800 -0.555 0.000 2.509 151 Q HA 0.211 4.552 4.340 0.002 0.000 0.236 151 Q C -1.687 173.694 176.000 -1.032 0.000 1.073 151 Q CA -1.591 53.844 55.803 -0.614 0.000 0.867 151 Q CB 1.102 29.619 28.738 -0.368 0.000 1.181 151 Q HN 0.595 nan 8.270 nan 0.000 0.526 152 P HA -0.172 nan 4.420 nan 0.000 0.216 152 P C 0.820 177.825 177.300 -0.492 0.000 1.153 152 P CA 1.224 63.790 63.100 -0.890 0.000 0.858 152 P CB 0.260 31.503 31.700 -0.761 0.000 0.789 153 N N -1.049 117.413 118.700 -0.397 0.000 2.348 153 N HA -0.121 4.620 4.740 0.002 0.000 0.185 153 N C 1.573 176.931 175.510 -0.254 0.000 1.019 153 N CA 1.037 53.932 53.050 -0.257 0.000 0.880 153 N CB -0.679 37.681 38.487 -0.212 0.000 0.965 153 N HN 0.262 nan 8.380 nan 0.000 0.437 154 I N -0.546 119.784 120.570 -0.402 0.000 2.556 154 I HA 0.036 4.207 4.170 0.002 0.000 0.251 154 I C 1.985 177.892 176.117 -0.350 0.000 1.105 154 I CA 0.415 61.446 61.300 -0.449 0.000 1.436 154 I CB -0.183 37.366 38.000 -0.751 0.000 1.139 154 I HN -0.004 nan 8.210 nan 0.000 0.438 155 A N 1.223 123.808 122.820 -0.392 0.000 2.121 155 A HA -0.144 4.177 4.320 0.002 0.000 0.218 155 A C 2.434 180.185 177.584 0.277 0.000 1.154 155 A CA 1.751 53.859 52.037 0.119 0.000 0.679 155 A CB -0.769 18.448 19.000 0.362 0.000 0.795 155 A HN 0.372 nan 8.150 nan 0.000 0.458 156 K N -0.602 119.936 120.400 0.230 0.000 2.362 156 K HA -0.006 4.315 4.320 0.002 0.000 0.200 156 K C 2.123 178.701 176.600 -0.038 0.000 1.046 156 K CA 2.027 58.419 56.287 0.175 0.000 0.952 156 K CB -1.379 31.232 32.500 0.185 0.000 0.753 156 K HN 0.734 nan 8.250 nan 0.000 0.466 157 K N -0.308 120.003 120.400 -0.148 0.000 2.288 157 K HA 0.048 4.369 4.320 0.002 0.000 0.201 157 K C 2.003 178.286 176.600 -0.529 0.000 1.048 157 K CA 1.455 57.499 56.287 -0.406 0.000 0.956 157 K CB -0.595 31.523 32.500 -0.637 0.000 0.746 157 K HN 0.768 nan 8.250 nan 0.000 0.461 158 Y N -0.967 119.350 120.300 0.029 0.000 2.609 158 Y HA 0.384 4.935 4.550 0.002 0.000 0.281 158 Y C 1.033 176.914 175.900 -0.031 0.000 1.132 158 Y CA -0.631 57.503 58.100 0.057 0.000 1.264 158 Y CB 0.687 39.223 38.460 0.127 0.000 1.325 158 Y HN -0.059 nan 8.280 nan 0.000 0.514 159 I N 3.355 123.903 120.570 -0.037 0.000 2.227 159 I HA 0.072 4.243 4.170 0.002 0.000 0.297 159 I C -0.683 175.266 176.117 -0.281 0.000 1.173 159 I CA -0.347 60.701 61.300 -0.420 0.000 1.356 159 I CB -0.677 36.934 38.000 -0.649 0.000 1.485 159 I HN 0.227 nan 8.210 nan 0.000 0.604 160 D N 2.691 123.059 120.400 -0.053 0.000 2.569 160 D HA 0.168 4.809 4.640 0.002 0.000 0.266 160 D C 0.781 177.062 176.300 -0.030 0.000 1.164 160 D CA -0.677 53.289 54.000 -0.057 0.000 1.071 160 D CB 0.630 41.407 40.800 -0.037 0.000 1.183 160 D HN 0.222 nan 8.370 nan 0.000 0.613 161 Q N -0.673 119.025 119.800 -0.169 0.000 2.096 161 Q HA -0.243 4.098 4.340 0.002 0.000 0.208 161 Q C 2.285 178.192 176.000 -0.155 0.000 0.993 161 Q CA 3.042 58.616 55.803 -0.381 0.000 0.862 161 Q CB -0.526 27.767 28.738 -0.741 0.000 0.915 161 Q HN 0.656 nan 8.270 nan 0.000 0.416 162 K N 0.629 120.993 120.400 -0.060 0.000 2.097 162 K HA -0.185 4.136 4.320 0.002 0.000 0.206 162 K C 1.532 178.148 176.600 0.027 0.000 1.049 162 K CA 1.580 57.867 56.287 0.001 0.000 0.933 162 K CB -1.188 31.323 32.500 0.019 0.000 0.717 162 K HN 0.333 nan 8.250 nan 0.000 0.442 163 F N 0.625 120.566 119.950 -0.015 0.000 2.102 163 F HA -0.135 4.393 4.527 0.001 0.000 0.298 163 F C 2.238 178.045 175.800 0.012 0.000 1.105 163 F CA 1.523 59.551 58.000 0.046 0.000 1.239 163 F CB -0.158 38.952 39.000 0.182 0.000 0.991 163 F HN -0.018 nan 8.300 nan 0.000 0.474 164 V N 0.545 120.661 119.914 0.337 0.000 2.252 164 V HA -0.333 3.788 4.120 0.002 0.000 0.249 164 V C 2.399 178.576 176.094 0.138 0.000 1.056 164 V CA 2.041 64.515 62.300 0.290 0.000 1.022 164 V CB -0.793 31.225 31.823 0.324 0.000 0.641 164 V HN 0.417 nan 8.190 nan 0.000 0.445 165 L N -0.210 121.087 121.223 0.124 0.000 2.013 165 L HA -0.269 4.072 4.340 0.002 0.000 0.212 165 L C 2.589 179.398 176.870 -0.102 0.000 1.073 165 L CA 2.072 56.947 54.840 0.059 0.000 0.753 165 L CB -0.699 41.409 42.059 0.082 0.000 0.890 165 L HN 0.401 nan 8.230 nan 0.000 0.432 166 Q N -1.177 118.408 119.800 -0.358 0.000 2.170 166 Q HA -0.201 4.140 4.340 0.002 0.000 0.203 166 Q C 2.354 178.064 176.000 -0.484 0.000 0.976 166 Q CA 1.248 56.648 55.803 -0.672 0.000 0.858 166 Q CB -0.201 27.601 28.738 -1.561 0.000 0.907 166 Q HN 0.538 nan 8.270 nan 0.000 0.433 167 L N 0.396 121.455 121.223 -0.273 0.000 2.056 167 L HA -0.187 4.154 4.340 0.002 0.000 0.207 167 L C 2.254 179.350 176.870 0.376 0.000 1.078 167 L CA 0.986 55.953 54.840 0.212 0.000 0.749 167 L CB -0.227 42.050 42.059 0.362 0.000 0.901 167 L HN 0.301 nan 8.230 nan 0.000 0.433 168 L N -0.647 120.742 121.223 0.277 0.000 2.046 168 L HA -0.222 4.119 4.340 0.002 0.000 0.208 168 L C 2.646 179.714 176.870 0.330 0.000 1.077 168 L CA 0.948 55.964 54.840 0.293 0.000 0.747 168 L CB -0.580 41.507 42.059 0.046 0.000 0.896 168 L HN 0.255 nan 8.230 nan 0.000 0.432 169 E N 0.405 120.714 120.200 0.182 0.000 2.114 169 E HA -0.255 4.096 4.350 0.002 0.000 0.199 169 E C 2.250 178.971 176.600 0.201 0.000 1.008 169 E CA 1.326 57.818 56.400 0.154 0.000 0.810 169 E CB -0.590 29.144 29.700 0.057 0.000 0.739 169 E HN 0.513 nan 8.360 nan 0.000 0.456 170 L N -0.363 121.006 121.223 0.242 0.000 2.265 170 L HA -0.110 4.231 4.340 0.002 0.000 0.215 170 L C 2.231 179.209 176.870 0.180 0.000 1.117 170 L CA 0.590 55.553 54.840 0.205 0.000 0.782 170 L CB -0.448 41.751 42.059 0.233 0.000 0.914 170 L HN 0.020 nan 8.230 nan 0.000 0.441 171 F N 0.313 120.363 119.950 0.167 0.000 2.333 171 F HA -0.220 4.308 4.527 0.002 0.000 0.300 171 F C 2.003 177.863 175.800 0.099 0.000 1.083 171 F CA 1.278 59.393 58.000 0.192 0.000 1.395 171 F CB -0.394 38.767 39.000 0.267 0.000 1.056 171 F HN 0.120 nan 8.300 nan 0.000 0.529 172 D N -0.215 120.218 120.400 0.053 0.000 2.352 172 D HA -0.036 4.605 4.640 0.002 0.000 0.232 172 D C 1.024 177.278 176.300 -0.077 0.000 1.055 172 D CA 0.117 53.946 54.000 -0.285 0.000 0.891 172 D CB -0.171 40.367 40.800 -0.438 0.000 0.897 172 D HN 0.045 nan 8.370 nan 0.000 0.529 173 S N -0.301 115.406 115.700 0.011 0.000 2.576 173 S HA -0.004 4.467 4.470 0.002 0.000 0.272 173 S C 0.978 175.588 174.600 0.017 0.000 1.352 173 S CA -0.003 58.213 58.200 0.027 0.000 1.021 173 S CB 0.680 63.911 63.200 0.053 0.000 0.887 173 S HN 0.221 nan 8.310 nan 0.000 0.542 174 E N 0.435 120.646 120.200 0.018 0.000 2.498 174 E HA 0.110 4.461 4.350 0.002 0.000 0.203 174 E C -0.649 175.941 176.600 -0.017 0.000 1.013 174 E CA -0.177 56.233 56.400 0.017 0.000 0.927 174 E CB 0.290 30.007 29.700 0.028 0.000 1.012 174 E HN 0.551 nan 8.360 nan 0.000 0.482 175 D N 1.716 122.093 120.400 -0.038 0.000 2.380 175 D HA 0.068 4.709 4.640 0.002 0.000 0.230 175 D C -1.818 174.401 176.300 -0.136 0.000 1.154 175 D CA -2.292 51.638 54.000 -0.117 0.000 0.859 175 D CB 1.511 42.217 40.800 -0.156 0.000 1.045 175 D HN -0.133 nan 8.370 nan 0.000 0.495 176 P HA -0.124 nan 4.420 nan 0.000 0.219 176 P C 1.212 178.427 177.300 -0.143 0.000 1.146 176 P CA 0.886 63.920 63.100 -0.110 0.000 0.808 176 P CB 0.099 31.741 31.700 -0.096 0.000 0.779 177 R N 0.226 120.583 120.500 -0.239 0.000 2.280 177 R HA 0.059 4.400 4.340 0.002 0.000 0.195 177 R C 1.848 178.164 176.300 0.026 0.000 0.935 177 R CA 0.719 56.708 56.100 -0.184 0.000 1.033 177 R CB -0.659 29.509 30.300 -0.219 0.000 0.964 177 R HN 0.141 nan 8.270 nan 0.000 0.489 178 E N 1.631 121.804 120.200 -0.045 0.000 2.047 178 E HA -0.123 4.228 4.350 0.002 0.000 0.191 178 E C 1.920 178.461 176.600 -0.098 0.000 0.987 178 E CA 0.889 57.370 56.400 0.136 0.000 0.799 178 E CB 0.073 29.909 29.700 0.227 0.000 0.752 178 E HN 0.292 nan 8.360 nan 0.000 0.449 179 R N 0.313 120.750 120.500 -0.106 0.000 2.152 179 R HA -0.147 4.194 4.340 0.002 0.000 0.232 179 R C 1.935 178.144 176.300 -0.152 0.000 1.117 179 R CA 1.458 57.461 56.100 -0.162 0.000 0.981 179 R CB -0.226 30.045 30.300 -0.048 0.000 0.870 179 R HN 0.307 nan 8.270 nan 0.000 0.451 180 D N -0.102 120.224 120.400 -0.123 0.000 2.123 180 D HA -0.135 4.506 4.640 0.002 0.000 0.200 180 D C 1.503 177.697 176.300 -0.176 0.000 0.976 180 D CA 1.154 55.063 54.000 -0.152 0.000 0.831 180 D CB -0.049 40.623 40.800 -0.212 0.000 0.974 180 D HN 0.098 nan 8.370 nan 0.000 0.469 181 F N 0.074 119.913 119.950 -0.186 0.000 2.186 181 F HA 0.005 4.533 4.527 0.002 0.000 0.299 181 F C 2.235 177.915 175.800 -0.200 0.000 1.090 181 F CA 0.531 58.399 58.000 -0.219 0.000 1.307 181 F CB -0.049 38.650 39.000 -0.503 0.000 1.019 181 F HN -0.006 nan 8.300 nan 0.000 0.489 182 L N 0.027 121.141 121.223 -0.183 0.000 2.046 182 L HA -0.249 4.092 4.340 0.002 0.000 0.208 182 L C 2.476 179.352 176.870 0.010 0.000 1.077 182 L CA 1.444 56.144 54.840 -0.235 0.000 0.747 182 L CB -0.666 40.819 42.059 -0.958 0.000 0.896 182 L HN 0.070 nan 8.230 nan 0.000 0.432 183 K N -0.041 120.377 120.400 0.030 0.000 1.987 183 K HA -0.229 4.092 4.320 0.002 0.000 0.216 183 K C 2.026 178.786 176.600 0.266 0.000 1.051 183 K CA 2.418 58.893 56.287 0.314 0.000 0.942 183 K CB -0.304 32.297 32.500 0.169 0.000 0.722 183 K HN 0.165 nan 8.250 nan 0.000 0.444 184 T N 0.579 115.226 114.554 0.155 0.000 2.665 184 T HA -0.156 4.195 4.350 0.002 0.000 0.268 184 T C 1.859 176.725 174.700 0.276 0.000 1.035 184 T CA 2.060 64.263 62.100 0.173 0.000 1.151 184 T CB -0.613 68.314 68.868 0.098 0.000 0.862 184 T HN 0.446 nan 8.240 nan 0.000 0.438 185 T N 2.298 117.039 114.554 0.313 0.000 2.652 185 T HA -0.075 4.276 4.350 0.002 0.000 0.267 185 T C 1.885 176.814 174.700 0.382 0.000 1.039 185 T CA 1.012 63.330 62.100 0.364 0.000 1.153 185 T CB -0.566 68.592 68.868 0.483 0.000 0.863 185 T HN 0.098 nan 8.240 nan 0.000 0.428 186 L N 0.645 122.138 121.223 0.451 0.000 2.042 186 L HA -0.089 4.252 4.340 0.002 0.000 0.210 186 L C 2.278 179.365 176.870 0.362 0.000 1.076 186 L CA 1.957 57.059 54.840 0.437 0.000 0.749 186 L CB -0.895 41.457 42.059 0.489 0.000 0.893 186 L HN 0.359 nan 8.230 nan 0.000 0.432 187 H N -0.582 118.632 119.070 0.240 0.000 2.319 187 H HA -0.158 4.399 4.556 0.002 0.000 0.297 187 H C 2.224 177.672 175.328 0.200 0.000 1.097 187 H CA 2.026 58.184 56.048 0.183 0.000 1.285 187 H CB 0.113 29.945 29.762 0.117 0.000 1.368 187 H HN 0.146 nan 8.280 nan 0.000 0.495 188 R N 0.159 120.764 120.500 0.176 0.000 2.096 188 R HA -0.082 4.259 4.340 0.002 0.000 0.235 188 R C 2.666 179.045 176.300 0.132 0.000 1.127 188 R CA 1.376 57.517 56.100 0.067 0.000 0.968 188 R CB -0.821 29.496 30.300 0.029 0.000 0.861 188 R HN 0.475 nan 8.270 nan 0.000 0.440 189 I N -0.326 120.396 120.570 0.252 0.000 2.179 189 I HA -0.313 3.858 4.170 0.002 0.000 0.242 189 I C 2.343 178.688 176.117 0.381 0.000 1.088 189 I CA 1.274 62.810 61.300 0.394 0.000 1.357 189 I CB -0.431 37.759 38.000 0.317 0.000 1.051 189 I HN 0.038 nan 8.210 nan 0.000 0.409 190 Y N 1.703 122.095 120.300 0.154 0.000 2.114 190 Y HA -0.264 4.287 4.550 0.002 0.000 0.282 190 Y C 2.430 178.345 175.900 0.025 0.000 1.165 190 Y CA 1.897 60.047 58.100 0.082 0.000 1.148 190 Y CB -0.729 37.740 38.460 0.015 0.000 0.972 190 Y HN 0.111 nan 8.280 nan 0.000 0.504 191 G N -0.691 108.131 108.800 0.037 0.000 2.408 191 G HA2 -0.217 3.744 3.960 0.002 0.000 0.217 191 G HA3 -0.217 3.744 3.960 0.002 0.000 0.217 191 G C 1.550 176.387 174.900 -0.105 0.000 1.150 191 G CA 0.869 45.927 45.100 -0.070 0.000 0.776 191 G HN 0.379 nan 8.290 nan 0.000 0.542 192 K N -0.858 119.493 120.400 -0.081 0.000 2.367 192 K HA 0.253 4.574 4.320 0.002 0.000 0.194 192 K C -0.629 175.686 176.600 -0.474 0.000 1.027 192 K CA -0.195 55.947 56.287 -0.242 0.000 1.075 192 K CB 0.406 32.759 32.500 -0.245 0.000 0.845 192 K HN 0.275 nan 8.250 nan 0.000 0.529 193 F N 1.223 121.131 119.950 -0.070 0.000 2.564 193 F HA 0.169 4.697 4.527 0.001 0.000 0.368 193 F C 0.778 176.498 175.800 -0.134 0.000 1.127 193 F CA -0.721 57.236 58.000 -0.071 0.000 1.170 193 F CB 0.969 39.958 39.000 -0.019 0.000 1.397 193 F HN -0.231 nan 8.300 nan 0.000 0.493 194 L N 1.521 122.722 121.223 -0.036 0.000 2.079 194 L HA -0.146 4.195 4.340 0.002 0.000 0.210 194 L C 2.377 179.232 176.870 -0.025 0.000 1.081 194 L CA 1.913 56.706 54.840 -0.078 0.000 0.752 194 L CB -1.572 40.443 42.059 -0.073 0.000 0.896 194 L HN 0.715 nan 8.230 nan 0.000 0.433 195 G N -1.012 107.808 108.800 0.034 0.000 2.535 195 G HA2 -0.138 3.823 3.960 0.002 0.000 0.218 195 G HA3 -0.138 3.823 3.960 0.002 0.000 0.218 195 G C 1.594 176.523 174.900 0.049 0.000 1.122 195 G CA 0.295 45.418 45.100 0.039 0.000 0.769 195 G HN 0.402 nan 8.290 nan 0.000 0.549 196 L N -1.191 120.074 121.223 0.071 0.000 2.731 196 L HA 0.286 4.627 4.340 0.002 0.000 0.240 196 L C 2.684 179.629 176.870 0.126 0.000 1.120 196 L CA -0.258 54.643 54.840 0.101 0.000 0.913 196 L CB 0.085 42.202 42.059 0.096 0.000 1.213 196 L HN 0.048 nan 8.230 nan 0.000 0.515 197 R N 0.886 121.382 120.500 -0.006 0.000 2.083 197 R HA -0.143 4.198 4.340 0.002 0.000 0.237 197 R C 2.461 178.888 176.300 0.211 0.000 1.137 197 R CA 1.642 57.708 56.100 -0.057 0.000 0.951 197 R CB -0.400 29.673 30.300 -0.379 0.000 0.851 197 R HN 0.339 nan 8.270 nan 0.000 0.434 198 A N 0.428 123.338 122.820 0.150 0.000 1.883 198 A HA -0.239 4.082 4.320 0.002 0.000 0.217 198 A C 2.026 179.698 177.584 0.148 0.000 1.186 198 A CA 1.383 53.510 52.037 0.150 0.000 0.624 198 A CB -0.839 18.230 19.000 0.115 0.000 0.822 198 A HN 0.452 nan 8.150 nan 0.000 0.444 199 Y N 0.524 120.858 120.300 0.056 0.000 2.145 199 Y HA -0.205 4.346 4.550 0.002 0.000 0.286 199 Y C 2.092 178.017 175.900 0.042 0.000 1.145 199 Y CA 1.798 59.921 58.100 0.038 0.000 1.148 199 Y CB -0.263 38.216 38.460 0.033 0.000 0.981 199 Y HN 0.284 nan 8.280 nan 0.000 0.507 200 I N -0.260 120.410 120.570 0.166 0.000 2.163 200 I HA -0.372 3.799 4.170 0.002 0.000 0.243 200 I C 2.609 178.694 176.117 -0.055 0.000 1.085 200 I CA 1.610 62.959 61.300 0.082 0.000 1.347 200 I CB -0.510 37.655 38.000 0.274 0.000 1.044 200 I HN 0.179 nan 8.210 nan 0.000 0.408 201 R N 0.904 121.421 120.500 0.027 0.000 2.096 201 R HA -0.209 4.132 4.340 0.002 0.000 0.240 201 R C 2.356 178.552 176.300 -0.173 0.000 1.139 201 R CA 1.683 57.738 56.100 -0.075 0.000 0.952 201 R CB -0.244 30.076 30.300 0.032 0.000 0.854 201 R HN 0.378 nan 8.270 nan 0.000 0.436 202 K N -0.106 120.200 120.400 -0.157 0.000 2.097 202 K HA -0.131 4.190 4.320 0.002 0.000 0.205 202 K C 2.226 178.666 176.600 -0.266 0.000 1.050 202 K CA 0.964 57.136 56.287 -0.191 0.000 0.938 202 K CB 0.044 32.443 32.500 -0.169 0.000 0.718 202 K HN 0.142 nan 8.250 nan 0.000 0.442 203 Q N 0.707 120.283 119.800 -0.374 0.000 2.083 203 Q HA -0.042 4.299 4.340 0.002 0.000 0.198 203 Q C 2.188 177.990 176.000 -0.329 0.000 0.969 203 Q CA 1.120 56.703 55.803 -0.367 0.000 0.838 203 Q CB -0.189 28.284 28.738 -0.443 0.000 0.900 203 Q HN 0.378 nan 8.270 nan 0.000 0.436 204 I N 1.264 121.607 120.570 -0.378 0.000 2.163 204 I HA -0.339 3.832 4.170 0.002 0.000 0.243 204 I C 2.247 177.993 176.117 -0.617 0.000 1.085 204 I CA 1.511 62.468 61.300 -0.572 0.000 1.347 204 I CB -0.438 37.226 38.000 -0.560 0.000 1.044 204 I HN 0.274 nan 8.210 nan 0.000 0.408 205 N N 1.287 119.793 118.700 -0.322 0.000 2.061 205 N HA -0.252 4.489 4.740 0.002 0.000 0.193 205 N C 1.661 177.200 175.510 0.049 0.000 1.030 205 N CA 1.946 54.996 53.050 0.000 0.000 0.856 205 N CB -0.083 38.423 38.487 0.032 0.000 1.023 205 N HN 0.203 nan 8.380 nan 0.000 0.424 206 N N 0.322 118.982 118.700 -0.066 0.000 2.069 206 N HA -0.126 4.615 4.740 0.002 0.000 0.191 206 N C 1.709 177.248 175.510 0.049 0.000 1.031 206 N CA 1.236 54.279 53.050 -0.012 0.000 0.852 206 N CB -0.398 38.035 38.487 -0.089 0.000 1.018 206 N HN 0.405 nan 8.380 nan 0.000 0.423 207 I N 0.002 120.506 120.570 -0.109 0.000 2.286 207 I HA -0.251 3.920 4.170 0.002 0.000 0.248 207 I C 1.782 177.944 176.117 0.075 0.000 1.115 207 I CA 1.020 62.257 61.300 -0.105 0.000 1.392 207 I CB -0.298 37.475 38.000 -0.379 0.000 1.065 207 I HN 0.079 nan 8.210 nan 0.000 0.418 208 F N -0.936 119.024 119.950 0.017 0.000 2.186 208 F HA -0.270 4.258 4.527 0.002 0.000 0.299 208 F C 2.535 178.471 175.800 0.227 0.000 1.090 208 F CA 0.761 58.807 58.000 0.077 0.000 1.307 208 F CB -0.452 38.598 39.000 0.084 0.000 1.019 208 F HN 0.044 nan 8.300 nan 0.000 0.489 209 Y N 1.552 122.034 120.300 0.303 0.000 2.114 209 Y HA -0.211 4.340 4.550 0.002 0.000 0.284 209 Y C 2.468 178.529 175.900 0.268 0.000 1.143 209 Y CA 1.624 59.863 58.100 0.232 0.000 1.135 209 Y CB -0.292 38.200 38.460 0.053 0.000 0.980 209 Y HN -0.158 nan 8.280 nan 0.000 0.499 210 R N -1.195 119.536 120.500 0.385 0.000 2.148 210 R HA -0.127 4.215 4.340 0.002 0.000 0.223 210 R C 2.095 178.537 176.300 0.238 0.000 1.088 210 R CA 1.234 57.507 56.100 0.288 0.000 0.985 210 R CB -0.624 29.829 30.300 0.254 0.000 0.880 210 R HN 0.396 nan 8.270 nan 0.000 0.451 211 F N 1.265 121.297 119.950 0.136 0.000 2.234 211 F HA -0.098 4.430 4.527 0.002 0.000 0.299 211 F C 1.900 177.738 175.800 0.063 0.000 1.087 211 F CA 1.140 59.203 58.000 0.103 0.000 1.340 211 F CB 0.064 39.113 39.000 0.081 0.000 1.031 211 F HN -0.086 nan 8.300 nan 0.000 0.500 212 I N -1.863 118.742 120.570 0.058 0.000 2.685 212 I HA -0.134 4.037 4.170 0.002 0.000 0.251 212 I C 1.605 177.600 176.117 -0.203 0.000 1.102 212 I CA 0.766 61.990 61.300 -0.128 0.000 1.442 212 I CB -0.249 37.717 38.000 -0.057 0.000 1.194 212 I HN -0.006 nan 8.210 nan 0.000 0.448 213 Y N 1.194 121.330 120.300 -0.275 0.000 2.239 213 Y HA 0.136 4.687 4.550 0.002 0.000 0.293 213 Y C 1.381 177.209 175.900 -0.120 0.000 1.126 213 Y CA 0.074 58.022 58.100 -0.253 0.000 1.128 213 Y CB -0.607 37.575 38.460 -0.463 0.000 1.066 213 Y HN 0.020 nan 8.280 nan 0.000 0.516 214 E N -0.181 120.090 120.200 0.119 0.000 2.397 214 E HA 0.123 4.474 4.350 0.002 0.000 0.254 214 E C 1.447 178.073 176.600 0.044 0.000 1.231 214 E CA 0.802 57.262 56.400 0.101 0.000 0.954 214 E CB 0.040 29.826 29.700 0.142 0.000 1.024 214 E HN 0.444 nan 8.360 nan 0.000 0.481 215 T N 0.145 114.725 114.554 0.044 0.000 2.737 215 T HA -0.138 4.213 4.350 0.002 0.000 0.265 215 T C 0.522 175.240 174.700 0.030 0.000 1.038 215 T CA 1.015 63.126 62.100 0.018 0.000 1.144 215 T CB -0.517 68.368 68.868 0.029 0.000 0.866 215 T HN 0.358 nan 8.240 nan 0.000 0.434 216 E N 1.801 122.050 120.200 0.081 0.000 3.056 216 E HA 0.035 4.386 4.350 0.002 0.000 0.264 216 E C -0.124 176.579 176.600 0.171 0.000 0.899 216 E CA 0.179 56.660 56.400 0.135 0.000 0.966 216 E CB 0.062 29.860 29.700 0.163 0.000 0.913 216 E HN 0.816 nan 8.360 nan 0.000 0.522 217 H N 2.283 121.429 119.070 0.127 0.000 2.508 217 H HA 0.222 4.779 4.556 0.002 0.000 0.344 217 H C 0.108 175.694 175.328 0.430 0.000 1.192 217 H CA -0.233 55.964 56.048 0.248 0.000 1.290 217 H CB 1.183 31.033 29.762 0.146 0.000 1.571 217 H HN 0.536 nan 8.280 nan 0.000 0.555 218 H N 1.232 119.954 119.070 -0.579 0.000 2.089 218 H HA 0.022 4.579 4.556 0.002 0.000 0.206 218 H C 0.341 175.352 175.328 -0.529 0.000 0.872 218 H CA 0.954 56.733 56.048 -0.447 0.000 0.979 218 H CB 0.453 30.113 29.762 -0.171 0.000 1.266 218 H HN 0.939 nan 8.280 nan 0.000 0.389 219 N N -0.010 118.517 118.700 -0.288 0.000 2.708 219 N HA -0.167 4.574 4.740 0.002 0.000 0.251 219 N C 0.531 176.120 175.510 0.132 0.000 1.123 219 N CA 0.603 53.697 53.050 0.074 0.000 0.739 219 N CB -1.719 36.919 38.487 0.252 0.000 1.113 219 N HN 0.383 nan 8.380 nan 0.000 0.561 220 G N -0.610 108.375 108.800 0.308 0.000 3.596 220 G HA2 0.368 4.329 3.960 0.002 0.000 0.274 220 G HA3 0.368 4.329 3.960 0.002 0.000 0.274 220 G C 1.220 176.191 174.900 0.119 0.000 1.007 220 G CA 0.097 45.402 45.100 0.342 0.000 0.825 220 G HN 0.218 nan 8.290 nan 0.000 0.508 221 I N 1.913 122.411 120.570 -0.119 0.000 2.286 221 I HA -0.109 4.062 4.170 0.002 0.000 0.248 221 I C 3.016 179.024 176.117 -0.181 0.000 1.115 221 I CA 1.224 62.319 61.300 -0.341 0.000 1.392 221 I CB -1.279 36.127 38.000 -0.990 0.000 1.065 221 I HN 0.226 nan 8.210 nan 0.000 0.418 222 A N 0.814 123.599 122.820 -0.060 0.000 1.883 222 A HA -0.225 4.097 4.320 0.002 0.000 0.217 222 A C 2.247 179.857 177.584 0.043 0.000 1.186 222 A CA 1.911 53.972 52.037 0.040 0.000 0.624 222 A CB -0.627 18.428 19.000 0.092 0.000 0.822 222 A HN 0.379 nan 8.150 nan 0.000 0.444 223 E N 0.032 120.284 120.200 0.088 0.000 2.072 223 E HA -0.075 4.276 4.350 0.002 0.000 0.191 223 E C 1.931 178.601 176.600 0.117 0.000 0.985 223 E CA 1.038 57.523 56.400 0.141 0.000 0.801 223 E CB -0.353 29.516 29.700 0.281 0.000 0.750 223 E HN 0.622 nan 8.360 nan 0.000 0.452 224 L N 0.068 121.322 121.223 0.052 0.000 2.141 224 L HA -0.134 4.207 4.340 0.002 0.000 0.209 224 L C 2.231 179.155 176.870 0.090 0.000 1.094 224 L CA 0.744 55.544 54.840 -0.068 0.000 0.763 224 L CB -0.301 41.620 42.059 -0.229 0.000 0.908 224 L HN 0.157 nan 8.230 nan 0.000 0.437 225 L N -0.500 120.812 121.223 0.148 0.000 2.093 225 L HA -0.192 4.149 4.340 0.002 0.000 0.208 225 L C 2.582 179.504 176.870 0.087 0.000 1.085 225 L CA 1.043 55.967 54.840 0.139 0.000 0.755 225 L CB -0.335 41.717 42.059 -0.012 0.000 0.904 225 L HN 0.313 nan 8.230 nan 0.000 0.435 226 E N 0.195 120.418 120.200 0.038 0.000 2.085 226 E HA -0.233 4.118 4.350 0.002 0.000 0.194 226 E C 2.338 178.931 176.600 -0.011 0.000 0.994 226 E CA 1.645 58.038 56.400 -0.012 0.000 0.801 226 E CB 0.110 29.779 29.700 -0.052 0.000 0.743 226 E HN 0.259 nan 8.360 nan 0.000 0.453 227 I N 0.705 121.277 120.570 0.003 0.000 2.226 227 I HA -0.204 3.967 4.170 0.002 0.000 0.245 227 I C 2.424 178.501 176.117 -0.066 0.000 1.100 227 I CA 0.681 61.976 61.300 -0.009 0.000 1.374 227 I CB -0.802 37.188 38.000 -0.016 0.000 1.057 227 I HN 0.343 nan 8.210 nan 0.000 0.413 228 L N 1.549 122.759 121.223 -0.022 0.000 2.083 228 L HA -0.025 4.316 4.340 0.002 0.000 0.209 228 L C 2.562 179.409 176.870 -0.038 0.000 1.083 228 L CA 2.208 57.035 54.840 -0.022 0.000 0.752 228 L CB -1.489 40.675 42.059 0.175 0.000 0.899 228 L HN 0.283 nan 8.230 nan 0.000 0.433 229 G N -1.729 107.111 108.800 0.068 0.000 2.476 229 G HA2 -0.384 3.577 3.960 0.002 0.000 0.218 229 G HA3 -0.384 3.577 3.960 0.002 0.000 0.218 229 G C 1.745 176.661 174.900 0.026 0.000 1.164 229 G CA 1.128 46.319 45.100 0.152 0.000 0.768 229 G HN 0.496 nan 8.290 nan 0.000 0.560 230 S N 0.141 115.845 115.700 0.006 0.000 2.368 230 S HA -0.022 4.449 4.470 0.002 0.000 0.224 230 S C 2.440 176.925 174.600 -0.192 0.000 1.029 230 S CA 1.003 59.186 58.200 -0.028 0.000 0.988 230 S CB -0.290 62.964 63.200 0.089 0.000 0.838 230 S HN 0.375 nan 8.310 nan 0.000 0.462 231 I N 1.069 121.438 120.570 -0.335 0.000 2.208 231 I HA -0.187 3.984 4.170 0.002 0.000 0.245 231 I C 2.175 177.750 176.117 -0.904 0.000 1.097 231 I CA 1.336 62.315 61.300 -0.536 0.000 1.363 231 I CB -0.425 37.239 38.000 -0.560 0.000 1.051 231 I HN 0.350 nan 8.210 nan 0.000 0.413 232 I N 0.788 120.815 120.570 -0.904 0.000 2.202 232 I HA -0.281 3.890 4.170 0.002 0.000 0.242 232 I C 2.175 177.708 176.117 -0.973 0.000 1.091 232 I CA 1.166 61.635 61.300 -1.384 0.000 1.368 232 I CB -0.559 36.971 38.000 -0.784 0.000 1.058 232 I HN 0.261 nan 8.210 nan 0.000 0.410 233 N N 1.126 119.521 118.700 -0.508 0.000 2.184 233 N HA -0.162 4.579 4.740 0.002 0.000 0.190 233 N C 1.714 177.076 175.510 -0.247 0.000 1.011 233 N CA 1.687 54.563 53.050 -0.290 0.000 0.867 233 N CB -0.645 37.757 38.487 -0.142 0.000 0.993 233 N HN 0.463 nan 8.380 nan 0.000 0.433 234 G N -1.171 107.445 108.800 -0.307 0.000 2.985 234 G HA2 0.100 4.062 3.960 0.002 0.000 0.209 234 G HA3 0.100 4.062 3.960 0.002 0.000 0.209 234 G C 0.227 175.116 174.900 -0.017 0.000 1.165 234 G CA -0.511 44.512 45.100 -0.128 0.000 0.776 234 G HN 0.162 nan 8.290 nan 0.000 0.541 235 F N 1.160 121.073 119.950 -0.062 0.000 2.518 235 F HA 0.384 4.912 4.527 0.002 0.000 0.359 235 F C 1.209 177.021 175.800 0.020 0.000 1.118 235 F CA -0.865 57.119 58.000 -0.026 0.000 1.287 235 F CB 0.851 39.803 39.000 -0.081 0.000 1.132 235 F HN 0.071 nan 8.300 nan 0.000 0.587 236 A N 4.413 127.398 122.820 0.275 0.000 2.407 236 A HA 0.491 4.812 4.320 0.002 0.000 0.248 236 A C -0.535 177.137 177.584 0.147 0.000 1.082 236 A CA -0.481 51.652 52.037 0.160 0.000 0.785 236 A CB 0.305 19.377 19.000 0.119 0.000 1.020 236 A HN 0.747 nan 8.150 nan 0.000 0.489 237 L N 2.683 123.968 121.223 0.103 0.000 2.309 237 L HA 0.411 4.752 4.340 0.002 0.000 0.282 237 L C -1.738 175.169 176.870 0.063 0.000 1.036 237 L CA -1.736 53.156 54.840 0.086 0.000 0.806 237 L CB 1.151 43.253 42.059 0.072 0.000 1.220 237 L HN 0.602 nan 8.230 nan 0.000 0.429 238 P HA 0.259 nan 4.420 nan 0.000 0.275 238 P C -0.577 176.764 177.300 0.069 0.000 1.228 238 P CA -0.560 62.578 63.100 0.062 0.000 0.786 238 P CB 0.644 32.371 31.700 0.045 0.000 0.927 239 L N 2.226 123.505 121.223 0.095 0.000 2.513 239 L HA 0.021 4.363 4.340 0.002 0.000 0.272 239 L C 1.069 177.952 176.870 0.022 0.000 1.187 239 L CA 0.063 54.968 54.840 0.108 0.000 0.895 239 L CB -0.086 42.083 42.059 0.182 0.000 1.147 239 L HN 0.389 nan 8.230 nan 0.000 0.483 240 K N 2.978 123.329 120.400 -0.082 0.000 2.485 240 K HA -0.058 4.263 4.320 0.002 0.000 0.277 240 K C 0.998 177.479 176.600 -0.198 0.000 0.990 240 K CA -0.353 55.803 56.287 -0.219 0.000 0.994 240 K CB 0.673 32.891 32.500 -0.472 0.000 0.906 240 K HN 0.474 nan 8.250 nan 0.000 0.488 241 E N 2.387 122.514 120.200 -0.123 0.000 2.118 241 E HA -0.258 4.093 4.350 0.002 0.000 0.195 241 E C 1.664 178.227 176.600 -0.061 0.000 0.992 241 E CA 1.520 57.886 56.400 -0.056 0.000 0.804 241 E CB 0.037 29.716 29.700 -0.035 0.000 0.741 241 E HN 0.738 nan 8.360 nan 0.000 0.458 242 E N 0.150 120.254 120.200 -0.161 0.000 2.209 242 E HA -0.225 4.126 4.350 0.002 0.000 0.196 242 E C 1.496 178.118 176.600 0.036 0.000 0.993 242 E CA 1.290 57.630 56.400 -0.101 0.000 0.819 242 E CB -0.419 29.181 29.700 -0.168 0.000 0.745 242 E HN 0.548 nan 8.360 nan 0.000 0.477 243 H N 0.724 119.797 119.070 0.005 0.000 2.384 243 H HA 0.111 4.668 4.556 0.002 0.000 0.300 243 H C 1.984 177.478 175.328 0.276 0.000 1.057 243 H CA 0.844 56.956 56.048 0.106 0.000 1.370 243 H CB 0.226 29.852 29.762 -0.227 0.000 1.417 243 H HN 0.058 nan 8.280 nan 0.000 0.527 244 K N 0.738 121.300 120.400 0.270 0.000 2.103 244 K HA -0.132 4.189 4.320 0.002 0.000 0.207 244 K C 2.012 178.657 176.600 0.075 0.000 1.048 244 K CA 1.219 57.588 56.287 0.137 0.000 0.930 244 K CB -0.027 32.533 32.500 0.101 0.000 0.716 244 K HN 0.301 nan 8.250 nan 0.000 0.444 245 I N 0.314 120.951 120.570 0.111 0.000 2.202 245 I HA -0.254 3.917 4.170 0.002 0.000 0.242 245 I C 2.289 178.493 176.117 0.144 0.000 1.091 245 I CA 0.951 62.313 61.300 0.103 0.000 1.368 245 I CB -0.245 37.813 38.000 0.098 0.000 1.058 245 I HN 0.036 nan 8.210 nan 0.000 0.410 246 F N 1.479 121.479 119.950 0.084 0.000 2.161 246 F HA -0.276 4.253 4.527 0.002 0.000 0.300 246 F C 2.150 177.982 175.800 0.053 0.000 1.089 246 F CA 1.602 59.675 58.000 0.122 0.000 1.282 246 F CB -0.263 38.862 39.000 0.210 0.000 1.010 246 F HN -0.030 nan 8.300 nan 0.000 0.485 247 L N 0.421 121.549 121.223 -0.159 0.000 1.994 247 L HA -0.166 4.176 4.340 0.002 0.000 0.208 247 L C 2.086 178.795 176.870 -0.269 0.000 1.071 247 L CA 1.943 56.500 54.840 -0.473 0.000 0.745 247 L CB -0.839 40.706 42.059 -0.855 0.000 0.892 247 L HN 0.247 nan 8.230 nan 0.000 0.431 248 L N -1.027 120.117 121.223 -0.131 0.000 2.179 248 L HA -0.122 4.219 4.340 0.002 0.000 0.208 248 L C 2.637 179.518 176.870 0.018 0.000 1.096 248 L CA 1.117 55.935 54.840 -0.036 0.000 0.779 248 L CB -0.562 41.495 42.059 -0.004 0.000 0.922 248 L HN 0.133 nan 8.230 nan 0.000 0.443 249 K N -0.847 119.567 120.400 0.022 0.000 2.361 249 K HA 0.076 4.397 4.320 0.002 0.000 0.196 249 K C 1.365 178.039 176.600 0.124 0.000 1.039 249 K CA 0.579 56.932 56.287 0.110 0.000 1.001 249 K CB 0.509 33.094 32.500 0.142 0.000 0.795 249 K HN 0.242 nan 8.250 nan 0.000 0.495 250 V N -1.003 118.870 119.914 -0.068 0.000 3.141 250 V HA 0.243 4.364 4.120 0.002 0.000 0.225 250 V C 1.939 177.877 176.094 -0.259 0.000 1.352 250 V CA 0.180 62.416 62.300 -0.106 0.000 1.316 250 V CB -0.042 31.695 31.823 -0.144 0.000 1.126 250 V HN 0.196 nan 8.190 nan 0.000 0.493 251 L N -0.056 120.880 121.223 -0.480 0.000 2.027 251 L HA -0.089 4.252 4.340 0.002 0.000 0.206 251 L C 2.399 179.208 176.870 -0.101 0.000 1.074 251 L CA 1.854 56.489 54.840 -0.343 0.000 0.745 251 L CB -0.235 41.637 42.059 -0.312 0.000 0.898 251 L HN 0.337 nan 8.230 nan 0.000 0.433 252 L N -0.273 120.954 121.223 0.007 0.000 2.017 252 L HA -0.157 4.184 4.340 0.002 0.000 0.208 252 L C -0.298 176.723 176.870 0.253 0.000 1.073 252 L CA 1.291 56.282 54.840 0.252 0.000 0.745 252 L CB -1.731 40.456 42.059 0.212 0.000 0.894 252 L HN 0.209 nan 8.230 nan 0.000 0.432 253 P HA -0.167 nan 4.420 nan 0.000 0.221 253 P C 1.812 178.971 177.300 -0.236 0.000 1.145 253 P CA 1.147 64.126 63.100 -0.201 0.000 0.795 253 P CB 0.024 31.678 31.700 -0.077 0.000 0.775 254 L N -1.731 119.411 121.223 -0.136 0.000 2.349 254 L HA -0.196 4.145 4.340 0.002 0.000 0.220 254 L C 1.464 178.285 176.870 -0.082 0.000 1.130 254 L CA 1.303 56.087 54.840 -0.093 0.000 0.791 254 L CB -0.980 40.961 42.059 -0.196 0.000 0.918 254 L HN 0.166 nan 8.230 nan 0.000 0.444 255 H N -2.016 116.950 119.070 -0.173 0.000 2.572 255 H HA -0.054 4.504 4.556 0.002 0.000 0.278 255 H C 1.707 176.944 175.328 -0.151 0.000 1.050 255 H CA 0.322 56.284 56.048 -0.144 0.000 1.168 255 H CB 0.100 29.810 29.762 -0.088 0.000 1.316 255 H HN -0.021 nan 8.280 nan 0.000 0.610 256 K N -0.104 120.215 120.400 -0.135 0.000 2.493 256 K HA 0.164 4.485 4.320 0.002 0.000 0.201 256 K C 0.419 176.977 176.600 -0.069 0.000 1.355 256 K CA 0.391 56.586 56.287 -0.154 0.000 0.953 256 K CB 0.198 32.481 32.500 -0.363 0.000 1.316 256 K HN 0.141 nan 8.250 nan 0.000 0.522 257 V N 3.297 123.186 119.914 -0.042 0.000 2.617 257 V HA 0.106 4.227 4.120 0.002 0.000 0.304 257 V C 1.101 177.214 176.094 0.032 0.000 1.040 257 V CA 0.758 63.050 62.300 -0.014 0.000 1.149 257 V CB 0.794 32.627 31.823 0.017 0.000 0.914 257 V HN 0.527 nan 8.190 nan 0.000 0.487 258 K N 3.389 123.788 120.400 -0.001 0.000 2.209 258 K HA -0.090 4.231 4.320 0.002 0.000 0.204 258 K C 1.776 178.387 176.600 0.018 0.000 1.048 258 K CA 1.553 57.838 56.287 -0.002 0.000 0.940 258 K CB -0.115 32.373 32.500 -0.021 0.000 0.729 258 K HN 1.003 nan 8.250 nan 0.000 0.451 259 S N 1.070 116.827 115.700 0.095 0.000 2.754 259 S HA 0.036 4.508 4.470 0.002 0.000 0.223 259 S C 1.565 176.178 174.600 0.021 0.000 0.951 259 S CA -0.114 58.168 58.200 0.136 0.000 0.954 259 S CB -0.301 63.081 63.200 0.305 0.000 0.780 259 S HN 0.245 nan 8.310 nan 0.000 0.509 260 L N 2.356 123.494 121.223 -0.142 0.000 2.034 260 L HA -0.257 4.084 4.340 0.002 0.000 0.217 260 L C 2.637 179.135 176.870 -0.620 0.000 1.077 260 L CA 2.293 56.787 54.840 -0.578 0.000 0.769 260 L CB -1.036 40.855 42.059 -0.280 0.000 0.890 260 L HN 0.678 nan 8.230 nan 0.000 0.435 261 S N -1.574 113.958 115.700 -0.280 0.000 2.419 261 S HA -0.184 4.287 4.470 0.002 0.000 0.235 261 S C 1.831 176.345 174.600 -0.144 0.000 1.019 261 S CA 1.275 59.361 58.200 -0.190 0.000 0.982 261 S CB -0.888 62.242 63.200 -0.117 0.000 0.789 261 S HN 0.397 nan 8.310 nan 0.000 0.490 262 V N 1.383 121.230 119.914 -0.112 0.000 2.809 262 V HA -0.029 4.092 4.120 0.002 0.000 0.256 262 V C 1.518 177.654 176.094 0.070 0.000 1.080 262 V CA 1.439 63.753 62.300 0.024 0.000 1.102 262 V CB -0.567 31.343 31.823 0.146 0.000 0.705 262 V HN 0.870 nan 8.190 nan 0.000 0.475 263 Y N -3.616 116.681 120.300 -0.005 0.000 2.610 263 Y HA 0.369 4.920 4.550 0.002 0.000 0.254 263 Y C 1.896 177.749 175.900 -0.078 0.000 1.110 263 Y CA 0.062 58.128 58.100 -0.056 0.000 1.238 263 Y CB -1.185 37.205 38.460 -0.117 0.000 1.322 263 Y HN 0.271 nan 8.280 nan 0.000 0.547 264 H N 2.889 121.747 119.070 -0.352 0.000 2.352 264 H HA -0.033 4.524 4.556 0.002 0.000 0.299 264 H C -1.122 174.129 175.328 -0.128 0.000 1.097 264 H CA 2.339 58.204 56.048 -0.305 0.000 1.311 264 H CB -0.905 28.659 29.762 -0.330 0.000 1.377 264 H HN 0.286 nan 8.280 nan 0.000 0.504 265 P HA -0.111 nan 4.420 nan 0.000 0.216 265 P C 1.401 178.658 177.300 -0.071 0.000 1.150 265 P CA 1.611 64.678 63.100 -0.055 0.000 0.837 265 P CB -0.083 31.628 31.700 0.017 0.000 0.786 266 Q N -1.405 118.369 119.800 -0.043 0.000 2.187 266 Q HA -0.049 4.292 4.340 0.002 0.000 0.199 266 Q C 1.985 177.986 176.000 0.001 0.000 0.957 266 Q CA 0.710 56.517 55.803 0.007 0.000 0.857 266 Q CB -1.074 27.675 28.738 0.017 0.000 0.929 266 Q HN 0.138 nan 8.270 nan 0.000 0.453 267 L N 0.412 121.574 121.223 -0.101 0.000 2.017 267 L HA -0.068 4.274 4.340 0.002 0.000 0.208 267 L C 1.990 178.759 176.870 -0.167 0.000 1.073 267 L CA 2.119 56.853 54.840 -0.177 0.000 0.745 267 L CB -1.106 40.757 42.059 -0.327 0.000 0.894 267 L HN 0.179 nan 8.230 nan 0.000 0.432 268 A N -1.348 121.291 122.820 -0.302 0.000 1.883 268 A HA -0.323 3.998 4.320 0.002 0.000 0.217 268 A C 2.344 179.926 177.584 -0.003 0.000 1.186 268 A CA 2.032 53.963 52.037 -0.177 0.000 0.624 268 A CB -1.313 17.534 19.000 -0.255 0.000 0.822 268 A HN 0.639 nan 8.150 nan 0.000 0.444 269 Y N 0.194 120.447 120.300 -0.078 0.000 2.128 269 Y HA -0.299 4.252 4.550 0.002 0.000 0.284 269 Y C 2.616 178.523 175.900 0.011 0.000 1.154 269 Y CA 1.697 59.780 58.100 -0.028 0.000 1.149 269 Y CB -0.741 37.696 38.460 -0.037 0.000 0.976 269 Y HN 0.390 nan 8.280 nan 0.000 0.505 270 C N -0.995 118.347 119.300 0.070 0.000 2.429 270 C HA -0.158 4.303 4.460 0.002 0.000 0.277 270 C C 2.781 177.861 174.990 0.150 0.000 1.262 270 C CA 1.098 60.161 59.018 0.076 0.000 1.733 270 C CB -1.247 26.601 27.740 0.181 0.000 2.010 270 C HN 0.501 nan 8.230 nan 0.000 0.483 271 V N 0.528 120.520 119.914 0.130 0.000 2.358 271 V HA -0.170 3.951 4.120 0.002 0.000 0.246 271 V C 2.425 178.599 176.094 0.134 0.000 1.047 271 V CA 1.901 64.306 62.300 0.175 0.000 1.035 271 V CB -0.704 31.199 31.823 0.134 0.000 0.658 271 V HN 0.450 nan 8.190 nan 0.000 0.452 272 V N -0.306 119.622 119.914 0.024 0.000 2.343 272 V HA -0.265 3.856 4.120 0.002 0.000 0.247 272 V C 2.645 178.703 176.094 -0.061 0.000 1.051 272 V CA 1.751 64.041 62.300 -0.017 0.000 1.036 272 V CB -0.698 31.092 31.823 -0.055 0.000 0.654 272 V HN 0.514 nan 8.190 nan 0.000 0.451 273 Q N -0.878 118.808 119.800 -0.190 0.000 2.124 273 Q HA -0.166 4.175 4.340 0.002 0.000 0.202 273 Q C 2.089 178.031 176.000 -0.096 0.000 0.977 273 Q CA 1.716 57.380 55.803 -0.232 0.000 0.850 273 Q CB -0.669 27.822 28.738 -0.412 0.000 0.901 273 Q HN 0.626 nan 8.270 nan 0.000 0.429 274 F N 0.684 120.627 119.950 -0.012 0.000 2.126 274 F HA -0.207 4.321 4.527 0.002 0.000 0.299 274 F C 2.201 178.038 175.800 0.063 0.000 1.096 274 F CA 1.032 59.077 58.000 0.076 0.000 1.255 274 F CB -0.200 38.870 39.000 0.117 0.000 0.997 274 F HN 0.029 nan 8.300 nan 0.000 0.479 275 L N -0.762 120.598 121.223 0.228 0.000 2.156 275 L HA -0.168 4.174 4.340 0.002 0.000 0.208 275 L C 2.186 179.115 176.870 0.097 0.000 1.095 275 L CA 1.204 56.136 54.840 0.154 0.000 0.770 275 L CB -0.645 41.487 42.059 0.121 0.000 0.914 275 L HN 0.151 nan 8.230 nan 0.000 0.439 276 E N -0.072 120.158 120.200 0.049 0.000 2.150 276 E HA -0.180 4.171 4.350 0.002 0.000 0.193 276 E C 2.131 178.746 176.600 0.025 0.000 0.985 276 E CA 0.707 57.118 56.400 0.017 0.000 0.814 276 E CB 0.205 29.887 29.700 -0.029 0.000 0.752 276 E HN 0.245 nan 8.360 nan 0.000 0.466 277 K N 0.380 120.799 120.400 0.032 0.000 2.062 277 K HA -0.059 4.262 4.320 0.002 0.000 0.205 277 K C 0.331 176.989 176.600 0.096 0.000 1.051 277 K CA 0.852 57.171 56.287 0.054 0.000 0.941 277 K CB 0.153 32.685 32.500 0.054 0.000 0.719 277 K HN 0.001 nan 8.250 nan 0.000 0.440 278 D N -0.612 119.867 120.400 0.132 0.000 2.319 278 D HA 0.049 4.690 4.640 0.002 0.000 0.237 278 D C 0.325 176.703 176.300 0.130 0.000 1.353 278 D CA -0.057 54.024 54.000 0.134 0.000 0.992 278 D CB 0.945 41.846 40.800 0.169 0.000 1.368 278 D HN -0.050 nan 8.370 nan 0.000 0.564 279 S N 0.929 116.690 115.700 0.101 0.000 2.507 279 S HA -0.110 4.361 4.470 0.002 0.000 0.235 279 S C 1.633 176.287 174.600 0.091 0.000 0.988 279 S CA 0.770 59.028 58.200 0.096 0.000 0.944 279 S CB -0.152 63.098 63.200 0.084 0.000 0.762 279 S HN 0.367 nan 8.310 nan 0.000 0.526 280 T N 2.479 117.085 114.554 0.087 0.000 3.025 280 T HA 0.148 4.499 4.350 0.002 0.000 0.270 280 T C 1.214 175.958 174.700 0.075 0.000 1.126 280 T CA 0.892 63.037 62.100 0.075 0.000 1.105 280 T CB -0.444 68.466 68.868 0.071 0.000 0.884 280 T HN 0.438 nan 8.240 nan 0.000 0.522 281 L N 1.117 122.395 121.223 0.091 0.000 2.592 281 L HA 0.070 4.411 4.340 0.002 0.000 0.227 281 L C 2.835 179.745 176.870 0.068 0.000 1.127 281 L CA 0.664 55.551 54.840 0.079 0.000 0.884 281 L CB -0.632 41.489 42.059 0.104 0.000 1.065 281 L HN 0.360 nan 8.230 nan 0.000 0.457 282 T N -2.631 111.969 114.554 0.077 0.000 2.777 282 T HA -0.240 4.111 4.350 0.002 0.000 0.266 282 T C 1.583 176.319 174.700 0.061 0.000 1.040 282 T CA 1.421 63.568 62.100 0.079 0.000 1.141 282 T CB -0.032 68.893 68.868 0.095 0.000 0.868 282 T HN 0.384 nan 8.240 nan 0.000 0.444 283 E N 1.960 122.189 120.200 0.048 0.000 2.005 283 E HA -0.115 4.236 4.350 0.002 0.000 0.198 283 E C -0.372 176.240 176.600 0.019 0.000 1.010 283 E CA 1.603 58.020 56.400 0.029 0.000 0.825 283 E CB -0.671 29.041 29.700 0.020 0.000 0.769 283 E HN 0.434 nan 8.360 nan 0.000 0.456 284 P HA -0.147 nan 4.420 nan 0.000 0.218 284 P C 1.649 178.951 177.300 0.003 0.000 1.148 284 P CA 1.061 64.162 63.100 0.003 0.000 0.822 284 P CB -0.057 31.645 31.700 0.003 0.000 0.784 285 V N 0.162 120.085 119.914 0.015 0.000 2.261 285 V HA -0.200 3.921 4.120 0.002 0.000 0.246 285 V C 2.793 178.905 176.094 0.031 0.000 1.047 285 V CA 1.795 64.107 62.300 0.019 0.000 1.015 285 V CB -1.231 30.612 31.823 0.033 0.000 0.642 285 V HN -0.057 nan 8.190 nan 0.000 0.446 286 V N -0.375 119.569 119.914 0.050 0.000 2.287 286 V HA -0.313 3.808 4.120 0.002 0.000 0.248 286 V C 2.537 178.665 176.094 0.056 0.000 1.053 286 V CA 2.035 64.379 62.300 0.074 0.000 1.027 286 V CB -0.627 31.243 31.823 0.078 0.000 0.646 286 V HN 0.423 nan 8.190 nan 0.000 0.447 287 M N -0.249 119.360 119.600 0.015 0.000 2.213 287 M HA -0.121 4.360 4.480 0.002 0.000 0.263 287 M C 2.361 178.629 176.300 -0.054 0.000 1.062 287 M CA 2.103 57.392 55.300 -0.019 0.000 1.105 287 M CB -1.603 30.977 32.600 -0.033 0.000 1.385 287 M HN 0.418 nan 8.290 nan 0.000 0.417 288 A N 0.466 123.251 122.820 -0.059 0.000 1.873 288 A HA -0.096 4.225 4.320 0.002 0.000 0.215 288 A C 2.315 179.849 177.584 -0.083 0.000 1.186 288 A CA 1.199 53.145 52.037 -0.151 0.000 0.616 288 A CB -0.854 18.125 19.000 -0.034 0.000 0.823 288 A HN 0.475 nan 8.150 nan 0.000 0.442 289 L N -0.666 120.602 121.223 0.076 0.000 2.083 289 L HA -0.155 4.186 4.340 0.002 0.000 0.209 289 L C 2.467 179.586 176.870 0.414 0.000 1.083 289 L CA 0.934 55.933 54.840 0.265 0.000 0.752 289 L CB -0.578 41.618 42.059 0.229 0.000 0.899 289 L HN 0.351 nan 8.230 nan 0.000 0.433 290 L N -0.221 121.158 121.223 0.261 0.000 2.201 290 L HA -0.179 4.162 4.340 0.002 0.000 0.212 290 L C 2.745 179.663 176.870 0.080 0.000 1.105 290 L CA 0.992 55.943 54.840 0.185 0.000 0.775 290 L CB -0.445 41.620 42.059 0.010 0.000 0.913 290 L HN 0.279 nan 8.230 nan 0.000 0.440 291 K N 0.344 120.721 120.400 -0.039 0.000 2.025 291 K HA -0.171 4.150 4.320 0.002 0.000 0.207 291 K C 1.834 178.379 176.600 -0.091 0.000 1.049 291 K CA 1.533 57.726 56.287 -0.156 0.000 0.933 291 K CB -0.152 32.132 32.500 -0.359 0.000 0.714 291 K HN 0.288 nan 8.250 nan 0.000 0.438 292 Y N -0.500 119.872 120.300 0.121 0.000 2.529 292 Y HA -0.043 4.508 4.550 0.002 0.000 0.290 292 Y C 0.710 176.595 175.900 -0.025 0.000 1.177 292 Y CA -0.942 57.223 58.100 0.108 0.000 1.305 292 Y CB 0.052 38.639 38.460 0.211 0.000 1.047 292 Y HN 0.185 nan 8.280 nan 0.000 0.522 293 W N 4.903 126.111 121.300 -0.154 0.000 2.322 293 W HA 0.055 4.716 4.660 0.002 0.000 0.328 293 W C -2.522 173.755 176.519 -0.403 0.000 1.395 293 W CA -2.303 54.721 57.345 -0.536 0.000 1.267 293 W CB 0.547 29.818 29.460 -0.315 0.000 1.259 293 W HN -0.006 nan 8.180 nan 0.000 0.560 294 P HA -0.099 nan 4.420 nan 0.000 0.257 294 P C 0.550 177.874 177.300 0.040 0.000 1.189 294 P CA 0.587 63.581 63.100 -0.177 0.000 0.780 294 P CB 0.399 31.925 31.700 -0.289 0.000 0.772 295 K N 0.707 121.128 120.400 0.036 0.000 2.296 295 K HA 0.006 4.327 4.320 0.002 0.000 0.200 295 K C 0.839 177.453 176.600 0.025 0.000 1.048 295 K CA 0.849 57.160 56.287 0.040 0.000 0.966 295 K CB -0.568 31.942 32.500 0.017 0.000 0.754 295 K HN 0.491 nan 8.250 nan 0.000 0.466 296 T N 0.388 114.948 114.554 0.010 0.000 2.869 296 T HA 0.048 4.399 4.350 0.002 0.000 0.295 296 T C 0.310 175.015 174.700 0.009 0.000 0.987 296 T CA -0.727 61.379 62.100 0.010 0.000 1.109 296 T CB 0.129 68.995 68.868 -0.003 0.000 0.932 296 T HN 0.309 nan 8.240 nan 0.000 0.518 297 H N 0.135 119.235 119.070 0.051 0.000 3.004 297 H HA 0.561 5.118 4.556 0.002 0.000 0.316 297 H C 0.321 175.548 175.328 -0.169 0.000 1.014 297 H CA -0.721 55.369 56.048 0.070 0.000 1.454 297 H CB -0.009 29.909 29.762 0.258 0.000 1.472 297 H HN 1.013 nan 8.280 nan 0.000 0.571 298 S N 2.267 117.723 115.700 -0.407 0.000 2.552 298 S HA 0.343 4.814 4.470 0.002 0.000 0.272 298 S C -2.480 171.861 174.600 -0.431 0.000 1.150 298 S CA -1.154 56.732 58.200 -0.524 0.000 0.849 298 S CB 1.930 64.981 63.200 -0.248 0.000 1.113 298 S HN 0.482 nan 8.310 nan 0.000 0.458 299 P HA 0.159 nan 4.420 nan 0.000 0.229 299 P C 0.556 177.779 177.300 -0.127 0.000 1.160 299 P CA 0.670 63.667 63.100 -0.171 0.000 0.777 299 P CB 0.046 31.685 31.700 -0.102 0.000 0.814 300 K N -0.037 120.279 120.400 -0.140 0.000 2.442 300 K HA -0.093 4.228 4.320 0.002 0.000 0.198 300 K C 1.791 178.322 176.600 -0.114 0.000 1.042 300 K CA 0.706 56.922 56.287 -0.119 0.000 0.958 300 K CB -0.262 32.181 32.500 -0.095 0.000 0.766 300 K HN 0.230 nan 8.250 nan 0.000 0.474 301 E N 0.170 120.270 120.200 -0.167 0.000 2.209 301 E HA -0.176 4.175 4.350 0.002 0.000 0.196 301 E C 1.661 178.203 176.600 -0.098 0.000 0.993 301 E CA 0.893 57.169 56.400 -0.207 0.000 0.819 301 E CB 0.048 29.682 29.700 -0.109 0.000 0.745 301 E HN 0.062 nan 8.360 nan 0.000 0.477 302 V N 1.016 120.890 119.914 -0.066 0.000 2.380 302 V HA -0.330 3.792 4.120 0.002 0.000 0.251 302 V C 2.196 178.245 176.094 -0.075 0.000 1.063 302 V CA 1.812 64.089 62.300 -0.039 0.000 1.055 302 V CB -0.381 31.418 31.823 -0.040 0.000 0.657 302 V HN 0.373 nan 8.190 nan 0.000 0.455 303 M N -1.806 117.684 119.600 -0.184 0.000 2.254 303 M HA -0.067 4.414 4.480 0.002 0.000 0.265 303 M C 2.066 178.135 176.300 -0.384 0.000 1.066 303 M CA 1.819 56.860 55.300 -0.432 0.000 1.123 303 M CB -0.336 31.748 32.600 -0.859 0.000 1.388 303 M HN 0.282 nan 8.290 nan 0.000 0.425 304 F N 0.134 119.831 119.950 -0.422 0.000 2.128 304 F HA -0.169 4.359 4.527 0.002 0.000 0.295 304 F C 2.081 177.790 175.800 -0.151 0.000 1.100 304 F CA 0.925 58.660 58.000 -0.441 0.000 1.260 304 F CB -0.589 37.679 39.000 -1.220 0.000 1.009 304 F HN -0.022 nan 8.300 nan 0.000 0.476 305 L N 0.335 121.636 121.223 0.130 0.000 2.013 305 L HA -0.287 4.054 4.340 0.002 0.000 0.212 305 L C 2.319 179.405 176.870 0.360 0.000 1.073 305 L CA 1.604 56.655 54.840 0.352 0.000 0.753 305 L CB -1.606 40.605 42.059 0.253 0.000 0.890 305 L HN 0.227 nan 8.230 nan 0.000 0.432 306 N N -0.093 118.728 118.700 0.202 0.000 2.104 306 N HA -0.247 4.494 4.740 0.002 0.000 0.190 306 N C 1.880 177.497 175.510 0.179 0.000 1.024 306 N CA 1.676 54.830 53.050 0.174 0.000 0.853 306 N CB 0.151 38.701 38.487 0.105 0.000 1.008 306 N HN 0.523 nan 8.380 nan 0.000 0.424 307 E N -0.134 120.175 120.200 0.183 0.000 2.112 307 E HA -0.096 4.256 4.350 0.002 0.000 0.190 307 E C 2.056 178.753 176.600 0.161 0.000 0.979 307 E CA 0.310 56.809 56.400 0.164 0.000 0.814 307 E CB 0.008 29.804 29.700 0.161 0.000 0.762 307 E HN 0.117 nan 8.360 nan 0.000 0.460 308 L N 1.561 122.923 121.223 0.232 0.000 2.141 308 L HA -0.120 4.221 4.340 0.002 0.000 0.209 308 L C 2.261 179.220 176.870 0.148 0.000 1.094 308 L CA 1.766 56.763 54.840 0.262 0.000 0.763 308 L CB -0.285 42.039 42.059 0.442 0.000 0.908 308 L HN 0.231 nan 8.230 nan 0.000 0.437 309 E N -0.758 119.497 120.200 0.093 0.000 2.152 309 E HA -0.206 4.145 4.350 0.002 0.000 0.192 309 E C 1.881 178.464 176.600 -0.029 0.000 0.983 309 E CA 0.944 57.254 56.400 -0.150 0.000 0.818 309 E CB 0.043 29.624 29.700 -0.198 0.000 0.758 309 E HN 0.554 nan 8.360 nan 0.000 0.467 310 E N 0.101 120.332 120.200 0.051 0.000 2.208 310 E HA -0.108 4.243 4.350 0.002 0.000 0.193 310 E C 2.052 178.691 176.600 0.065 0.000 0.988 310 E CA 0.644 57.081 56.400 0.061 0.000 0.828 310 E CB 0.085 29.831 29.700 0.076 0.000 0.763 310 E HN 0.381 nan 8.360 nan 0.000 0.478 311 I N 0.916 121.534 120.570 0.080 0.000 2.163 311 I HA -0.280 3.891 4.170 0.002 0.000 0.240 311 I C 2.284 178.459 176.117 0.097 0.000 1.081 311 I CA 0.970 62.325 61.300 0.093 0.000 1.353 311 I CB -0.154 37.914 38.000 0.114 0.000 1.054 311 I HN 0.101 nan 8.210 nan 0.000 0.407 312 L N 0.261 121.528 121.223 0.072 0.000 2.127 312 L HA -0.267 4.074 4.340 0.002 0.000 0.211 312 L C 2.071 178.992 176.870 0.086 0.000 1.089 312 L CA 1.150 56.013 54.840 0.039 0.000 0.757 312 L CB -0.725 41.295 42.059 -0.066 0.000 0.899 312 L HN 0.305 nan 8.230 nan 0.000 0.434 313 D N -0.267 120.186 120.400 0.088 0.000 2.221 313 D HA -0.130 4.511 4.640 0.002 0.000 0.204 313 D C 1.677 178.072 176.300 0.159 0.000 0.982 313 D CA 1.702 55.791 54.000 0.148 0.000 0.857 313 D CB 0.189 41.031 40.800 0.070 0.000 0.934 313 D HN 0.384 nan 8.370 nan 0.000 0.475 314 V N -1.483 118.512 119.914 0.134 0.000 3.159 314 V HA 0.348 4.470 4.120 0.002 0.000 0.333 314 V C 0.575 176.752 176.094 0.138 0.000 1.424 314 V CA -0.664 61.691 62.300 0.092 0.000 1.125 314 V CB -0.033 31.818 31.823 0.047 0.000 1.075 314 V HN -0.094 nan 8.190 nan 0.000 0.482 315 I N 1.649 122.347 120.570 0.214 0.000 2.779 315 I HA 0.279 4.450 4.170 0.002 0.000 0.285 315 I C 0.486 176.728 176.117 0.208 0.000 1.134 315 I CA 0.055 61.470 61.300 0.191 0.000 1.398 315 I CB 0.864 38.975 38.000 0.186 0.000 1.404 315 I HN 0.291 nan 8.210 nan 0.000 0.587 316 E N 7.596 127.894 120.200 0.163 0.000 2.301 316 E HA 0.177 4.528 4.350 0.002 0.000 0.275 316 E C -1.829 174.870 176.600 0.165 0.000 1.030 316 E CA -1.594 54.894 56.400 0.146 0.000 0.852 316 E CB 1.033 30.798 29.700 0.108 0.000 1.060 316 E HN 0.426 nan 8.360 nan 0.000 0.401 317 P HA -0.214 nan 4.420 nan 0.000 0.215 317 P C 1.437 178.836 177.300 0.164 0.000 1.157 317 P CA 1.747 64.931 63.100 0.139 0.000 0.874 317 P CB 0.144 31.903 31.700 0.099 0.000 0.790 318 S N -1.181 114.590 115.700 0.118 0.000 2.423 318 S HA -0.117 4.354 4.470 0.002 0.000 0.231 318 S C 1.825 176.482 174.600 0.096 0.000 1.014 318 S CA 0.889 59.145 58.200 0.093 0.000 0.965 318 S CB -0.847 62.392 63.200 0.066 0.000 0.785 318 S HN 0.068 nan 8.310 nan 0.000 0.495 319 E N 0.559 120.832 120.200 0.121 0.000 2.170 319 E HA 0.074 4.425 4.350 0.002 0.000 0.191 319 E C 1.571 178.252 176.600 0.135 0.000 0.981 319 E CA 0.450 56.917 56.400 0.111 0.000 0.830 319 E CB -0.436 29.333 29.700 0.116 0.000 0.775 319 E HN 0.671 nan 8.360 nan 0.000 0.470 320 F N 2.224 122.192 119.950 0.030 0.000 2.075 320 F HA -0.236 4.292 4.527 0.002 0.000 0.297 320 F C 2.350 178.158 175.800 0.014 0.000 1.113 320 F CA 1.728 59.741 58.000 0.022 0.000 1.218 320 F CB -0.479 38.516 39.000 -0.009 0.000 0.984 320 F HN -0.085 nan 8.300 nan 0.000 0.472 321 V N -0.383 119.531 119.914 -0.000 0.000 2.380 321 V HA -0.305 3.816 4.120 0.002 0.000 0.251 321 V C 2.131 178.138 176.094 -0.145 0.000 1.063 321 V CA 2.320 64.550 62.300 -0.117 0.000 1.055 321 V CB -1.056 30.768 31.823 0.002 0.000 0.657 321 V HN 0.423 nan 8.190 nan 0.000 0.455 322 K N 0.886 121.239 120.400 -0.078 0.000 2.211 322 K HA 0.036 4.357 4.320 0.002 0.000 0.203 322 K C 1.781 178.326 176.600 -0.091 0.000 1.050 322 K CA 1.890 58.141 56.287 -0.061 0.000 0.945 322 K CB -0.229 32.260 32.500 -0.018 0.000 0.732 322 K HN 0.802 nan 8.250 nan 0.000 0.451 323 I N -2.446 118.040 120.570 -0.140 0.000 4.154 323 I HA 0.055 4.226 4.170 0.002 0.000 0.334 323 I C 1.796 177.788 176.117 -0.209 0.000 1.371 323 I CA -0.045 61.178 61.300 -0.129 0.000 1.110 323 I CB -0.399 37.568 38.000 -0.055 0.000 1.085 323 I HN -0.059 nan 8.210 nan 0.000 0.398 324 M N 0.271 119.614 119.600 -0.428 0.000 2.108 324 M HA -0.111 4.370 4.480 0.002 0.000 0.261 324 M C 1.752 177.973 176.300 -0.132 0.000 1.066 324 M CA 2.063 57.053 55.300 -0.515 0.000 1.107 324 M CB -1.019 31.004 32.600 -0.962 0.000 1.356 324 M HN 0.277 nan 8.290 nan 0.000 0.406 325 E N 1.247 121.365 120.200 -0.138 0.000 2.007 325 E HA -0.132 4.219 4.350 0.002 0.000 0.194 325 E C -0.518 176.069 176.600 -0.021 0.000 0.999 325 E CA 1.672 58.036 56.400 -0.060 0.000 0.811 325 E CB -1.255 28.403 29.700 -0.070 0.000 0.762 325 E HN 0.480 nan 8.360 nan 0.000 0.450 326 P HA -0.189 nan 4.420 nan 0.000 0.218 326 P C 1.614 178.866 177.300 -0.081 0.000 1.148 326 P CA 1.138 64.199 63.100 -0.066 0.000 0.822 326 P CB -0.029 31.629 31.700 -0.071 0.000 0.784 327 L N -1.815 119.382 121.223 -0.044 0.000 2.005 327 L HA -0.090 4.251 4.340 0.002 0.000 0.207 327 L C 2.338 179.145 176.870 -0.106 0.000 1.072 327 L CA 1.699 56.499 54.840 -0.067 0.000 0.744 327 L CB -0.620 41.446 42.059 0.012 0.000 0.895 327 L HN -0.176 nan 8.230 nan 0.000 0.433 328 F N 0.287 120.183 119.950 -0.089 0.000 2.502 328 F HA -0.061 4.467 4.527 0.002 0.000 0.298 328 F C 2.587 178.353 175.800 -0.056 0.000 1.111 328 F CA 0.840 58.818 58.000 -0.037 0.000 1.445 328 F CB -0.223 38.775 39.000 -0.003 0.000 1.081 328 F HN 0.013 nan 8.300 nan 0.000 0.558 329 R N -0.635 119.881 120.500 0.028 0.000 2.090 329 R HA -0.155 4.186 4.340 0.002 0.000 0.228 329 R C 2.096 178.303 176.300 -0.155 0.000 1.110 329 R CA 1.056 57.132 56.100 -0.042 0.000 0.973 329 R CB -0.387 29.881 30.300 -0.054 0.000 0.869 329 R HN 0.180 nan 8.270 nan 0.000 0.440 330 Q N 0.939 120.571 119.800 -0.281 0.000 2.084 330 Q HA -0.120 4.221 4.340 0.002 0.000 0.202 330 Q C 1.742 177.494 176.000 -0.413 0.000 0.978 330 Q CA 1.500 57.006 55.803 -0.496 0.000 0.844 330 Q CB -0.112 28.112 28.738 -0.857 0.000 0.898 330 Q HN 0.122 nan 8.270 nan 0.000 0.426 331 L N 0.152 121.173 121.223 -0.335 0.000 2.093 331 L HA -0.023 4.318 4.340 0.002 0.000 0.208 331 L C 2.257 179.063 176.870 -0.106 0.000 1.085 331 L CA 1.765 56.459 54.840 -0.245 0.000 0.755 331 L CB -1.653 40.196 42.059 -0.349 0.000 0.904 331 L HN 0.295 nan 8.230 nan 0.000 0.435 332 A N -0.365 122.425 122.820 -0.049 0.000 1.873 332 A HA -0.280 4.041 4.320 0.002 0.000 0.218 332 A C 2.390 179.923 177.584 -0.086 0.000 1.193 332 A CA 2.027 54.056 52.037 -0.012 0.000 0.629 332 A CB -0.507 18.508 19.000 0.025 0.000 0.826 332 A HN 0.373 nan 8.150 nan 0.000 0.447 333 K N -0.896 119.439 120.400 -0.108 0.000 2.044 333 K HA -0.212 4.109 4.320 0.002 0.000 0.210 333 K C 2.146 178.693 176.600 -0.089 0.000 1.049 333 K CA 1.693 57.916 56.287 -0.106 0.000 0.927 333 K CB -0.580 31.845 32.500 -0.125 0.000 0.713 333 K HN 0.606 nan 8.250 nan 0.000 0.443 334 C N 0.296 119.543 119.300 -0.089 0.000 2.429 334 C HA -0.084 4.377 4.460 0.002 0.000 0.277 334 C C 2.690 177.632 174.990 -0.081 0.000 1.262 334 C CA 0.364 59.358 59.018 -0.041 0.000 1.733 334 C CB -0.611 27.120 27.740 -0.015 0.000 2.010 334 C HN 0.286 nan 8.230 nan 0.000 0.483 335 V N 1.798 121.640 119.914 -0.119 0.000 2.287 335 V HA -0.182 3.939 4.120 0.002 0.000 0.248 335 V C 2.274 178.248 176.094 -0.200 0.000 1.053 335 V CA 2.558 64.751 62.300 -0.178 0.000 1.027 335 V CB -0.715 30.986 31.823 -0.204 0.000 0.646 335 V HN 0.765 nan 8.190 nan 0.000 0.447 336 S N -0.838 114.749 115.700 -0.188 0.000 2.710 336 S HA 0.120 4.591 4.470 0.002 0.000 0.224 336 S C 0.842 175.373 174.600 -0.116 0.000 0.948 336 S CA 0.279 58.368 58.200 -0.184 0.000 0.949 336 S CB -0.181 62.897 63.200 -0.204 0.000 0.778 336 S HN 0.442 nan 8.310 nan 0.000 0.498 337 S N 2.987 118.639 115.700 -0.081 0.000 2.568 337 S HA 0.219 4.690 4.470 0.002 0.000 0.282 337 S C -0.852 173.723 174.600 -0.042 0.000 1.338 337 S CA -0.920 57.269 58.200 -0.018 0.000 1.045 337 S CB 0.662 63.889 63.200 0.046 0.000 0.873 337 S HN 0.343 nan 8.310 nan 0.000 0.516 338 P HA 0.062 nan 4.420 nan 0.000 0.235 338 P C -0.553 176.642 177.300 -0.174 0.000 1.177 338 P CA 0.614 63.630 63.100 -0.139 0.000 0.785 338 P CB -0.200 31.371 31.700 -0.215 0.000 0.885 339 H N -0.626 118.456 119.070 0.020 0.000 2.934 339 H HA 0.129 4.686 4.556 0.002 0.000 0.273 339 H C 1.035 176.409 175.328 0.075 0.000 1.121 339 H CA -0.360 55.720 56.048 0.053 0.000 1.451 339 H CB -0.219 29.562 29.762 0.032 0.000 1.469 339 H HN -0.092 nan 8.280 nan 0.000 0.476 340 F N 2.611 122.586 119.950 0.041 0.000 2.063 340 F HA -0.372 4.156 4.527 0.002 0.000 0.298 340 F C 1.917 177.735 175.800 0.029 0.000 1.105 340 F CA 1.822 59.832 58.000 0.016 0.000 1.215 340 F CB 0.089 39.091 39.000 0.003 0.000 0.972 340 F HN 0.589 nan 8.300 nan 0.000 0.483 341 Q N -0.478 119.498 119.800 0.293 0.000 2.181 341 Q HA -0.187 4.154 4.340 0.002 0.000 0.205 341 Q C 2.179 178.209 176.000 0.049 0.000 0.980 341 Q CA 2.030 57.935 55.803 0.170 0.000 0.862 341 Q CB -0.538 28.282 28.738 0.137 0.000 0.905 341 Q HN 0.396 nan 8.270 nan 0.000 0.429 342 V N 0.726 120.671 119.914 0.052 0.000 2.255 342 V HA -0.252 3.869 4.120 0.002 0.000 0.243 342 V C 2.266 178.342 176.094 -0.031 0.000 1.038 342 V CA 1.680 63.997 62.300 0.028 0.000 1.008 342 V CB -1.220 30.643 31.823 0.066 0.000 0.645 342 V HN 0.442 nan 8.190 nan 0.000 0.449 343 A N -0.094 122.670 122.820 -0.092 0.000 1.873 343 A HA -0.275 4.046 4.320 0.002 0.000 0.218 343 A C 2.190 179.665 177.584 -0.182 0.000 1.193 343 A CA 2.089 54.024 52.037 -0.170 0.000 0.629 343 A CB -0.587 18.260 19.000 -0.254 0.000 0.826 343 A HN 0.570 nan 8.150 nan 0.000 0.447 344 E N -0.813 119.245 120.200 -0.238 0.000 2.058 344 E HA -0.238 4.113 4.350 0.002 0.000 0.194 344 E C 2.213 178.818 176.600 0.009 0.000 0.997 344 E CA 1.617 57.925 56.400 -0.154 0.000 0.801 344 E CB -0.315 29.285 29.700 -0.167 0.000 0.746 344 E HN 0.533 nan 8.360 nan 0.000 0.450 345 R N 1.065 121.573 120.500 0.013 0.000 2.092 345 R HA -0.031 4.311 4.340 0.002 0.000 0.231 345 R C 2.095 178.470 176.300 0.124 0.000 1.119 345 R CA 1.560 57.711 56.100 0.085 0.000 0.970 345 R CB -0.666 29.671 30.300 0.062 0.000 0.864 345 R HN 0.142 nan 8.270 nan 0.000 0.440 346 A N 0.348 123.158 122.820 -0.017 0.000 1.902 346 A HA -0.074 4.247 4.320 0.002 0.000 0.217 346 A C 2.187 179.809 177.584 0.063 0.000 1.181 346 A CA 1.371 53.298 52.037 -0.184 0.000 0.623 346 A CB -0.616 18.288 19.000 -0.160 0.000 0.818 346 A HN 0.353 nan 8.150 nan 0.000 0.443 347 L N -2.046 119.204 121.223 0.046 0.000 2.265 347 L HA -0.160 4.181 4.340 0.002 0.000 0.215 347 L C 2.386 179.477 176.870 0.369 0.000 1.117 347 L CA 1.064 55.913 54.840 0.015 0.000 0.782 347 L CB -0.408 41.542 42.059 -0.181 0.000 0.914 347 L HN 0.608 nan 8.230 nan 0.000 0.441 348 Y N -1.173 119.291 120.300 0.274 0.000 2.509 348 Y HA -0.233 4.318 4.550 0.002 0.000 0.293 348 Y C 2.159 178.340 175.900 0.468 0.000 1.133 348 Y CA 0.922 59.212 58.100 0.316 0.000 1.283 348 Y CB -0.043 38.557 38.460 0.233 0.000 1.001 348 Y HN 0.079 nan 8.280 nan 0.000 0.555 349 Y N -1.067 119.476 120.300 0.405 0.000 2.241 349 Y HA -0.342 4.209 4.550 0.002 0.000 0.286 349 Y C 2.101 178.048 175.900 0.078 0.000 1.166 349 Y CA 0.938 59.154 58.100 0.194 0.000 1.203 349 Y CB -1.127 37.385 38.460 0.087 0.000 0.977 349 Y HN 0.339 nan 8.280 nan 0.000 0.529 350 W N 0.338 121.730 121.300 0.154 0.000 2.468 350 W HA -0.175 4.486 4.660 0.002 0.000 0.262 350 W C 1.238 177.741 176.519 -0.027 0.000 1.241 350 W CA 0.822 58.208 57.345 0.069 0.000 1.232 350 W CB -0.348 29.154 29.460 0.070 0.000 1.124 350 W HN 0.196 nan 8.180 nan 0.000 0.597 351 N N 0.411 119.127 118.700 0.026 0.000 2.515 351 N HA -0.090 4.651 4.740 0.002 0.000 0.185 351 N C 0.064 175.506 175.510 -0.114 0.000 1.109 351 N CA 0.565 53.537 53.050 -0.130 0.000 0.903 351 N CB -0.366 37.864 38.487 -0.428 0.000 0.969 351 N HN 0.215 nan 8.380 nan 0.000 0.450 352 N N 1.515 120.162 118.700 -0.089 0.000 2.437 352 N HA 0.033 4.774 4.740 0.002 0.000 0.243 352 N C 0.783 176.259 175.510 -0.058 0.000 1.041 352 N CA -0.173 52.832 53.050 -0.074 0.000 0.940 352 N CB 0.870 39.294 38.487 -0.106 0.000 1.133 352 N HN 0.024 nan 8.380 nan 0.000 0.506 353 E N 1.983 122.172 120.200 -0.018 0.000 2.110 353 E HA -0.264 4.087 4.350 0.002 0.000 0.193 353 E C 0.743 177.358 176.600 0.025 0.000 0.988 353 E CA 1.034 57.432 56.400 -0.003 0.000 0.804 353 E CB -0.095 29.613 29.700 0.013 0.000 0.745 353 E HN 0.699 nan 8.360 nan 0.000 0.458 354 Y N 1.653 121.888 120.300 -0.109 0.000 2.114 354 Y HA -0.210 4.341 4.550 0.002 0.000 0.284 354 Y C 2.013 177.801 175.900 -0.187 0.000 1.143 354 Y CA 1.208 59.228 58.100 -0.132 0.000 1.135 354 Y CB -0.520 37.868 38.460 -0.120 0.000 0.980 354 Y HN -0.069 nan 8.280 nan 0.000 0.499 355 I N -0.588 119.778 120.570 -0.340 0.000 2.163 355 I HA -0.385 3.786 4.170 0.002 0.000 0.243 355 I C 2.271 178.184 176.117 -0.341 0.000 1.085 355 I CA 1.395 62.434 61.300 -0.436 0.000 1.347 355 I CB -0.454 37.363 38.000 -0.304 0.000 1.044 355 I HN 0.221 nan 8.210 nan 0.000 0.408 356 M N 0.493 119.950 119.600 -0.239 0.000 2.202 356 M HA -0.158 4.323 4.480 0.002 0.000 0.262 356 M C 2.595 178.794 176.300 -0.168 0.000 1.063 356 M CA 1.974 57.154 55.300 -0.201 0.000 1.097 356 M CB -1.547 30.978 32.600 -0.125 0.000 1.382 356 M HN 0.415 nan 8.290 nan 0.000 0.413 357 S N -0.435 115.170 115.700 -0.159 0.000 2.414 357 S HA 0.025 4.496 4.470 0.002 0.000 0.227 357 S C 2.050 176.529 174.600 -0.202 0.000 1.022 357 S CA 0.421 58.549 58.200 -0.121 0.000 0.958 357 S CB -0.655 62.527 63.200 -0.030 0.000 0.797 357 S HN 0.456 nan 8.310 nan 0.000 0.493 358 L N 0.962 121.946 121.223 -0.398 0.000 2.017 358 L HA -0.031 4.310 4.340 0.002 0.000 0.208 358 L C 2.642 179.325 176.870 -0.312 0.000 1.073 358 L CA 1.434 55.934 54.840 -0.567 0.000 0.745 358 L CB -0.645 40.637 42.059 -1.295 0.000 0.894 358 L HN 0.305 nan 8.230 nan 0.000 0.432 359 I N -0.749 119.656 120.570 -0.275 0.000 2.151 359 I HA -0.380 3.792 4.170 0.002 0.000 0.243 359 I C 2.848 178.881 176.117 -0.141 0.000 1.080 359 I CA 1.746 62.920 61.300 -0.211 0.000 1.339 359 I CB -0.339 37.529 38.000 -0.219 0.000 1.039 359 I HN 0.261 nan 8.210 nan 0.000 0.409 360 S N 0.352 115.980 115.700 -0.121 0.000 2.383 360 S HA -0.190 4.281 4.470 0.002 0.000 0.227 360 S C 1.595 176.160 174.600 -0.057 0.000 1.026 360 S CA 1.567 59.722 58.200 -0.075 0.000 0.981 360 S CB -0.268 62.895 63.200 -0.062 0.000 0.818 360 S HN 0.370 nan 8.310 nan 0.000 0.472 361 D N 1.309 121.672 120.400 -0.061 0.000 2.264 361 D HA 0.009 4.650 4.640 0.002 0.000 0.208 361 D C 0.515 176.806 176.300 -0.015 0.000 0.966 361 D CA 0.888 54.868 54.000 -0.032 0.000 0.864 361 D CB -0.401 40.382 40.800 -0.029 0.000 0.933 361 D HN 0.540 nan 8.370 nan 0.000 0.499 362 N N -0.538 118.152 118.700 -0.018 0.000 2.416 362 N HA 0.293 5.034 4.740 0.002 0.000 0.267 362 N C 0.864 176.336 175.510 -0.062 0.000 1.294 362 N CA -0.090 52.951 53.050 -0.016 0.000 0.891 362 N CB 1.218 39.730 38.487 0.041 0.000 1.238 362 N HN -0.060 nan 8.380 nan 0.000 0.508 363 A N 0.763 123.548 122.820 -0.059 0.000 1.902 363 A HA -0.061 4.260 4.320 0.002 0.000 0.217 363 A C 2.344 179.895 177.584 -0.056 0.000 1.181 363 A CA 1.839 53.838 52.037 -0.064 0.000 0.623 363 A CB -0.657 18.316 19.000 -0.045 0.000 0.818 363 A HN 0.388 nan 8.150 nan 0.000 0.443 364 A N -0.495 122.299 122.820 -0.043 0.000 1.940 364 A HA -0.177 4.144 4.320 0.002 0.000 0.219 364 A C 2.137 179.695 177.584 -0.043 0.000 1.176 364 A CA 1.849 53.864 52.037 -0.036 0.000 0.631 364 A CB -0.310 18.673 19.000 -0.028 0.000 0.814 364 A HN 0.494 nan 8.150 nan 0.000 0.446 365 K N -1.197 119.169 120.400 -0.057 0.000 2.284 365 K HA 0.244 4.565 4.320 0.002 0.000 0.198 365 K C 1.638 178.185 176.600 -0.089 0.000 1.048 365 K CA 0.623 56.870 56.287 -0.066 0.000 0.987 365 K CB -0.001 32.456 32.500 -0.072 0.000 0.800 365 K HN 0.521 nan 8.250 nan 0.000 0.486 366 I N 0.793 121.285 120.570 -0.129 0.000 2.584 366 I HA -0.188 3.983 4.170 0.002 0.000 0.255 366 I C 1.730 177.797 176.117 -0.084 0.000 1.145 366 I CA 0.347 61.538 61.300 -0.181 0.000 1.462 366 I CB -0.023 37.751 38.000 -0.377 0.000 1.102 366 I HN -0.037 nan 8.210 nan 0.000 0.433 367 L N 1.302 122.490 121.223 -0.059 0.000 1.990 367 L HA -0.175 4.166 4.340 0.002 0.000 0.213 367 L C -0.234 176.638 176.870 0.003 0.000 1.072 367 L CA 2.522 57.352 54.840 -0.018 0.000 0.755 367 L CB -2.344 39.700 42.059 -0.024 0.000 0.889 367 L HN 0.156 nan 8.230 nan 0.000 0.432 368 P HA -0.143 nan 4.420 nan 0.000 0.218 368 P C 2.042 179.365 177.300 0.039 0.000 1.148 368 P CA 1.379 64.485 63.100 0.009 0.000 0.822 368 P CB 0.006 31.705 31.700 -0.002 0.000 0.784 369 I N -2.443 118.155 120.570 0.047 0.000 2.439 369 I HA -0.116 4.055 4.170 0.002 0.000 0.251 369 I C 1.424 177.641 176.117 0.166 0.000 1.139 369 I CA 0.692 62.047 61.300 0.091 0.000 1.438 369 I CB -0.446 37.609 38.000 0.092 0.000 1.085 369 I HN -0.077 nan 8.210 nan 0.000 0.427 370 M N 2.184 121.892 119.600 0.181 0.000 2.184 370 M HA 0.137 4.618 4.480 0.002 0.000 0.351 370 M C -0.487 175.951 176.300 0.230 0.000 1.395 370 M CA -0.697 54.769 55.300 0.277 0.000 1.117 370 M CB 0.324 33.080 32.600 0.259 0.000 1.708 370 M HN -0.033 nan 8.290 nan 0.000 0.468 371 F N 2.786 122.774 119.950 0.062 0.000 2.484 371 F HA 0.006 4.534 4.527 0.002 0.000 0.387 371 F C -2.160 173.653 175.800 0.021 0.000 0.994 371 F CA -2.068 55.950 58.000 0.030 0.000 1.223 371 F CB -1.715 37.291 39.000 0.010 0.000 0.917 371 F HN 0.382 nan 8.300 nan 0.000 0.572 372 P HA 0.000 nan 4.420 nan 0.000 0.216 372 P CA 0.000 63.143 63.100 0.071 0.000 0.800 372 P CB 0.000 31.743 31.700 0.072 0.000 0.726