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 3jr7_1_A DATA FIRST_RESID 18 DATA SEQUENCE KDXSYKVIVD SCGEFTPEXK ADGGFEHVAL GIQIEDTQWT DDDSLKQEEL DATA SEQUENCE LLKIAESTSC AKTSCPSPER YXESYHCDAE RIYVVTLSAE LSGSYNSAVL DATA SEQUENCE GKNLYEEEYG EKQIHVFNSR SASVGETLIA LKVQQCEKAG XTFEEVVESV DATA SEQUENCE ECYIEEQHTY FVLENLDTLR KNGRLTGIKS XXAGALNIKP IXGSTPQGTI DATA SEQUENCE CQKEKARGXK KALVKXADCV AADVVNAGDK ILAIAHCNCE ERAKEVQRLL DATA SEQUENCE KERFAVKSSF IVDTSGISTV YANDGGIIVV V 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 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.612 176.600 0.020 0.000 0.988 18 K CA 0.000 56.295 56.287 0.013 0.000 0.838 18 K CB 0.000 32.507 32.500 0.011 0.000 1.064 22 Y N 0.218 120.513 120.300 -0.008 0.000 2.588 22 Y HA 0.829 5.379 4.550 0.001 0.000 0.343 22 Y C -1.112 174.786 175.900 -0.003 0.000 1.065 22 Y CA -1.067 57.047 58.100 0.023 0.000 1.038 22 Y CB 1.129 39.701 38.460 0.186 0.000 1.297 22 Y HN 0.282 nan 8.280 nan 0.000 0.467 23 K N 1.861 122.323 120.400 0.104 0.000 2.422 23 K HA 0.743 5.064 4.320 0.001 0.000 0.251 23 K C -2.147 174.598 176.600 0.242 0.000 0.933 23 K CA -0.994 55.296 56.287 0.005 0.000 0.798 23 K CB 2.443 34.933 32.500 -0.016 0.000 1.238 23 K HN 0.704 nan 8.250 nan 0.000 0.428 24 V N 5.497 125.504 119.914 0.155 0.000 2.334 24 V HA 0.390 4.510 4.120 0.001 0.000 0.281 24 V C -0.175 176.114 176.094 0.325 0.000 1.016 24 V CA -0.718 61.765 62.300 0.305 0.000 0.832 24 V CB 0.811 32.794 31.823 0.267 0.000 0.999 24 V HN 0.644 nan 8.190 nan 0.000 0.439 25 I N 5.218 126.016 120.570 0.382 0.000 2.353 25 I HA 0.516 4.686 4.170 0.001 0.000 0.293 25 I C -0.454 175.944 176.117 0.469 0.000 0.992 25 I CA -0.534 61.012 61.300 0.410 0.000 1.268 25 I CB 1.750 40.015 38.000 0.442 0.000 1.387 25 I HN 0.288 nan 8.210 nan 0.000 0.478 26 V N 4.573 124.779 119.914 0.486 0.000 2.588 26 V HA 0.222 4.343 4.120 0.001 0.000 0.304 26 V C -0.559 175.798 176.094 0.438 0.000 1.042 26 V CA -0.938 61.652 62.300 0.484 0.000 0.877 26 V CB 1.972 34.139 31.823 0.574 0.000 0.996 26 V HN 0.832 nan 8.190 nan 0.000 0.425 27 D N 2.678 123.297 120.400 0.365 0.000 2.361 27 D HA 0.051 4.692 4.640 0.001 0.000 0.239 27 D C 1.328 177.704 176.300 0.126 0.000 1.200 27 D CA 0.290 54.435 54.000 0.240 0.000 0.915 27 D CB 0.916 41.863 40.800 0.245 0.000 1.170 27 D HN 0.541 nan 8.370 nan 0.000 0.444 28 S N 0.085 115.749 115.700 -0.060 0.000 2.515 28 S HA -0.188 4.282 4.470 0.001 0.000 0.231 28 S C 1.966 176.402 174.600 -0.273 0.000 0.987 28 S CA 0.373 58.340 58.200 -0.387 0.000 0.936 28 S CB -0.956 62.033 63.200 -0.352 0.000 0.766 28 S HN 0.665 nan 8.310 nan 0.000 0.528 29 C N 2.299 121.552 119.300 -0.079 0.000 2.425 29 C HA 0.219 4.679 4.460 0.001 0.000 0.277 29 C C 1.806 176.792 174.990 -0.006 0.000 1.280 29 C CA 0.380 59.379 59.018 -0.032 0.000 1.744 29 C CB -1.869 25.881 27.740 0.015 0.000 1.989 29 C HN 0.690 nan 8.230 nan 0.000 0.491 30 G N 1.492 110.328 108.800 0.061 0.000 2.360 30 G HA2 0.423 4.383 3.960 0.001 0.000 0.279 30 G HA3 0.423 4.383 3.960 0.001 0.000 0.279 30 G C -0.513 174.483 174.900 0.161 0.000 1.189 30 G CA -0.042 45.147 45.100 0.150 0.000 0.941 30 G HN 0.614 nan 8.290 nan 0.000 0.445 31 E N 1.102 121.386 120.200 0.141 0.000 2.383 31 E HA 0.330 4.681 4.350 0.001 0.000 0.264 31 E C -0.332 176.450 176.600 0.303 0.000 1.050 31 E CA 0.135 56.614 56.400 0.133 0.000 0.896 31 E CB 0.666 30.437 29.700 0.119 0.000 0.982 31 E HN 0.281 nan 8.360 nan 0.000 0.424 32 F N 0.932 120.939 119.950 0.095 0.000 2.421 32 F HA 0.269 4.796 4.527 0.001 0.000 0.337 32 F C 0.873 176.613 175.800 -0.099 0.000 1.105 32 F CA -1.517 56.435 58.000 -0.081 0.000 1.049 32 F CB 0.860 39.791 39.000 -0.116 0.000 1.139 32 F HN 0.305 nan 8.300 nan 0.000 0.479 33 T N 0.406 114.936 114.554 -0.039 0.000 2.766 33 T HA 0.216 4.566 4.350 0.001 0.000 0.295 33 T C -1.850 172.809 174.700 -0.069 0.000 1.024 33 T CA -1.403 60.622 62.100 -0.125 0.000 1.018 33 T CB 1.002 69.655 68.868 -0.359 0.000 1.002 33 T HN 0.260 nan 8.240 nan 0.000 0.532 34 P HA -0.069 nan 4.420 nan 0.000 0.216 34 P C 0.365 177.636 177.300 -0.049 0.000 1.153 34 P CA 1.155 64.240 63.100 -0.025 0.000 0.858 34 P CB -0.052 31.635 31.700 -0.020 0.000 0.789 38 A N 1.878 124.706 122.820 0.013 0.000 2.066 38 A HA -0.152 4.168 4.320 0.001 0.000 0.218 38 A C 1.770 179.361 177.584 0.011 0.000 1.157 38 A CA 1.836 53.880 52.037 0.010 0.000 0.670 38 A CB -0.316 18.683 19.000 -0.001 0.000 0.804 38 A HN 0.390 nan 8.150 nan 0.000 0.453 39 D N -1.084 119.334 120.400 0.029 0.000 2.091 39 D HA 0.028 4.669 4.640 0.001 0.000 0.199 39 D C 1.636 177.922 176.300 -0.022 0.000 0.980 39 D CA 2.197 56.216 54.000 0.031 0.000 0.831 39 D CB -0.077 40.804 40.800 0.135 0.000 0.987 39 D HN 0.542 nan 8.370 nan 0.000 0.460 40 G N -0.482 108.309 108.800 -0.016 0.000 2.279 40 G HA2 -0.252 3.709 3.960 0.001 0.000 0.223 40 G HA3 -0.252 3.709 3.960 0.001 0.000 0.223 40 G C 1.253 176.050 174.900 -0.172 0.000 1.015 40 G CA 0.620 45.679 45.100 -0.068 0.000 0.621 40 G HN 0.602 nan 8.290 nan 0.000 0.506 41 G N -0.088 108.508 108.800 -0.340 0.000 2.848 41 G HA2 0.386 4.346 3.960 0.001 0.000 0.208 41 G HA3 0.386 4.346 3.960 0.001 0.000 0.208 41 G C 0.333 174.842 174.900 -0.652 0.000 1.152 41 G CA 0.446 45.194 45.100 -0.587 0.000 0.789 41 G HN 0.442 nan 8.290 nan 0.000 0.531 42 F N -0.180 119.649 119.950 -0.202 0.000 2.443 42 F HA 0.581 5.108 4.527 0.001 0.000 0.335 42 F C 0.246 176.016 175.800 -0.050 0.000 1.104 42 F CA -1.292 56.555 58.000 -0.255 0.000 1.013 42 F CB 2.023 40.505 39.000 -0.863 0.000 1.136 42 F HN -0.037 nan 8.300 nan 0.000 0.470 43 E N 2.024 122.413 120.200 0.315 0.000 2.292 43 E HA 0.292 4.643 4.350 0.001 0.000 0.272 43 E C -1.470 175.342 176.600 0.354 0.000 0.881 43 E CA -0.790 55.795 56.400 0.308 0.000 0.754 43 E CB 1.175 30.990 29.700 0.192 0.000 1.201 43 E HN 0.570 nan 8.360 nan 0.000 0.425 44 H N 1.705 120.939 119.070 0.273 0.000 2.481 44 H HA 0.377 4.934 4.556 0.001 0.000 0.339 44 H C -0.655 174.699 175.328 0.042 0.000 1.131 44 H CA -0.386 55.708 56.048 0.076 0.000 1.301 44 H CB 1.740 31.416 29.762 -0.143 0.000 1.476 44 H HN 0.172 nan 8.280 nan 0.000 0.529 45 V N 2.293 122.296 119.914 0.150 0.000 2.409 45 V HA 0.373 4.493 4.120 0.001 0.000 0.291 45 V C 0.280 176.323 176.094 -0.084 0.000 1.020 45 V CA -0.935 61.333 62.300 -0.053 0.000 0.848 45 V CB 1.205 32.853 31.823 -0.291 0.000 0.990 45 V HN 0.897 nan 8.190 nan 0.000 0.430 46 A N 5.731 128.495 122.820 -0.094 0.000 2.363 46 A HA 0.730 5.050 4.320 0.001 0.000 0.270 46 A C -0.410 177.129 177.584 -0.076 0.000 1.121 46 A CA -0.225 51.757 52.037 -0.092 0.000 0.800 46 A CB 0.274 19.232 19.000 -0.070 0.000 1.052 46 A HN 0.715 nan 8.150 nan 0.000 0.493 47 L N 1.568 122.760 121.223 -0.051 0.000 2.468 47 L HA 0.564 4.904 4.340 0.001 0.000 0.254 47 L C 1.195 178.071 176.870 0.010 0.000 1.171 47 L CA 0.590 55.425 54.840 -0.008 0.000 0.809 47 L CB 0.799 42.871 42.059 0.022 0.000 1.155 47 L HN 0.777 nan 8.230 nan 0.000 0.473 48 G N 0.329 109.150 108.800 0.035 0.000 2.410 48 G HA2 0.692 4.653 3.960 0.001 0.000 0.330 48 G HA3 0.692 4.653 3.960 0.001 0.000 0.330 48 G C -1.032 173.914 174.900 0.077 0.000 1.142 48 G CA -0.334 44.799 45.100 0.055 0.000 0.902 48 G HN 0.401 nan 8.290 nan 0.000 0.491 49 I N 0.344 120.979 120.570 0.109 0.000 2.498 49 I HA 0.310 4.481 4.170 0.001 0.000 0.290 49 I C -0.927 175.238 176.117 0.080 0.000 1.032 49 I CA -0.685 60.684 61.300 0.115 0.000 1.073 49 I CB 2.549 40.658 38.000 0.181 0.000 1.251 49 I HN 0.310 nan 8.210 nan 0.000 0.426 50 Q N 6.702 126.514 119.800 0.021 0.000 2.309 50 Q HA 0.680 5.021 4.340 0.001 0.000 0.270 50 Q C -1.243 174.717 176.000 -0.067 0.000 1.023 50 Q CA -0.140 55.635 55.803 -0.046 0.000 0.758 50 Q CB 2.672 31.391 28.738 -0.032 0.000 1.247 50 Q HN 0.491 nan 8.270 nan 0.000 0.455 51 I N 2.417 122.907 120.570 -0.133 0.000 2.468 51 I HA 0.250 4.420 4.170 0.001 0.000 0.284 51 I C 0.309 176.333 176.117 -0.154 0.000 1.038 51 I CA -0.373 60.856 61.300 -0.119 0.000 1.083 51 I CB 1.289 39.231 38.000 -0.098 0.000 1.223 51 I HN 0.738 nan 8.210 nan 0.000 0.443 52 E N 3.098 123.235 120.200 -0.105 0.000 3.211 52 E HA -0.291 4.059 4.350 0.001 0.000 0.393 52 E C -0.077 176.452 176.600 -0.118 0.000 1.515 52 E CA 1.869 58.210 56.400 -0.098 0.000 1.385 52 E CB -0.477 29.166 29.700 -0.094 0.000 1.616 52 E HN 0.713 nan 8.360 nan 0.000 0.489 53 D N 0.648 120.962 120.400 -0.142 0.000 2.395 53 D HA 0.113 4.754 4.640 0.001 0.000 0.213 53 D C -0.420 175.755 176.300 -0.209 0.000 1.110 53 D CA 0.351 54.267 54.000 -0.141 0.000 0.835 53 D CB 0.510 41.245 40.800 -0.108 0.000 0.965 53 D HN 0.055 nan 8.370 nan 0.000 0.505 54 T N 1.058 115.422 114.554 -0.316 0.000 2.845 54 T HA 0.334 4.684 4.350 0.001 0.000 0.288 54 T C 0.127 174.545 174.700 -0.470 0.000 0.980 54 T CA -0.309 61.474 62.100 -0.528 0.000 1.071 54 T CB 2.104 70.428 68.868 -0.907 0.000 0.941 54 T HN -0.113 nan 8.240 nan 0.000 0.487 55 Q N 1.779 121.330 119.800 -0.414 0.000 2.310 55 Q HA 0.341 4.681 4.340 0.001 0.000 0.270 55 Q C -1.307 174.609 176.000 -0.140 0.000 1.025 55 Q CA -0.745 54.935 55.803 -0.206 0.000 0.772 55 Q CB 1.877 30.553 28.738 -0.103 0.000 1.253 55 Q HN 0.571 nan 8.270 nan 0.000 0.450 56 W N 0.838 122.125 121.300 -0.022 0.000 2.799 56 W HA 0.440 5.101 4.660 0.001 0.000 0.349 56 W C -0.326 176.176 176.519 -0.029 0.000 1.100 56 W CA -0.717 56.612 57.345 -0.025 0.000 1.174 56 W CB 2.138 31.580 29.460 -0.030 0.000 1.427 56 W HN 0.354 nan 8.180 nan 0.000 0.547 57 T N 1.455 116.139 114.554 0.217 0.000 2.795 57 T HA 0.047 4.398 4.350 0.001 0.000 0.282 57 T C -0.466 174.243 174.700 0.015 0.000 0.980 57 T CA -0.358 61.791 62.100 0.081 0.000 1.012 57 T CB 0.952 69.846 68.868 0.043 0.000 0.936 57 T HN 0.121 nan 8.240 nan 0.000 0.457 58 D N 3.783 124.172 120.400 -0.019 0.000 2.455 58 D HA 0.188 4.828 4.640 0.001 0.000 0.234 58 D C -0.238 175.978 176.300 -0.139 0.000 1.224 58 D CA -0.243 53.705 54.000 -0.087 0.000 0.999 58 D CB -0.156 40.595 40.800 -0.083 0.000 1.072 58 D HN 0.628 nan 8.370 nan 0.000 0.514 59 D N 0.079 120.396 120.400 -0.139 0.000 2.798 59 D HA 0.174 4.815 4.640 0.001 0.000 0.308 59 D C 0.309 176.532 176.300 -0.128 0.000 1.187 59 D CA -0.608 53.312 54.000 -0.133 0.000 1.033 59 D CB 0.342 41.097 40.800 -0.075 0.000 1.445 59 D HN -0.036 nan 8.370 nan 0.000 0.550 60 D N -0.639 119.711 120.400 -0.083 0.000 2.348 60 D HA -0.087 4.553 4.640 0.001 0.000 0.216 60 D C 1.414 177.668 176.300 -0.076 0.000 0.970 60 D CA 1.176 55.136 54.000 -0.066 0.000 0.889 60 D CB 0.077 40.868 40.800 -0.015 0.000 0.912 60 D HN 0.404 nan 8.370 nan 0.000 0.524 61 S N 0.221 115.870 115.700 -0.086 0.000 2.527 61 S HA -0.048 4.422 4.470 0.001 0.000 0.222 61 S C 0.802 175.303 174.600 -0.165 0.000 0.985 61 S CA -0.333 57.810 58.200 -0.094 0.000 0.921 61 S CB -0.061 63.100 63.200 -0.064 0.000 0.772 61 S HN 0.076 nan 8.310 nan 0.000 0.529 62 L N 3.280 124.367 121.223 -0.227 0.000 2.255 62 L HA 0.480 4.820 4.340 0.001 0.000 0.289 62 L C -0.542 176.149 176.870 -0.299 0.000 1.046 62 L CA -0.315 54.299 54.840 -0.377 0.000 0.816 62 L CB 0.606 42.363 42.059 -0.503 0.000 1.197 62 L HN -0.071 nan 8.230 nan 0.000 0.427 63 K N 3.940 124.175 120.400 -0.274 0.000 2.298 63 K HA 0.068 4.388 4.320 0.001 0.000 0.280 63 K C 0.664 177.146 176.600 -0.197 0.000 1.032 63 K CA -0.045 56.130 56.287 -0.187 0.000 0.958 63 K CB 1.321 33.741 32.500 -0.133 0.000 0.978 63 K HN 0.730 nan 8.250 nan 0.000 0.472 64 Q N 2.157 121.872 119.800 -0.142 0.000 2.112 64 Q HA -0.260 4.080 4.340 0.001 0.000 0.206 64 Q C 1.616 177.559 176.000 -0.095 0.000 0.987 64 Q CA 2.028 57.760 55.803 -0.119 0.000 0.858 64 Q CB 0.164 28.849 28.738 -0.088 0.000 0.905 64 Q HN 0.677 nan 8.270 nan 0.000 0.420 65 E N 0.273 120.428 120.200 -0.075 0.000 2.051 65 E HA -0.265 4.085 4.350 0.001 0.000 0.192 65 E C 1.890 178.463 176.600 -0.045 0.000 0.991 65 E CA 1.414 57.788 56.400 -0.044 0.000 0.799 65 E CB -0.138 29.545 29.700 -0.028 0.000 0.748 65 E HN 0.456 nan 8.360 nan 0.000 0.449 66 E N 0.027 120.179 120.200 -0.079 0.000 2.118 66 E HA -0.223 4.127 4.350 0.001 0.000 0.195 66 E C 2.181 178.753 176.600 -0.048 0.000 0.992 66 E CA 1.119 57.481 56.400 -0.063 0.000 0.804 66 E CB -0.106 29.516 29.700 -0.131 0.000 0.741 66 E HN 0.323 nan 8.360 nan 0.000 0.458 67 L N 0.780 121.909 121.223 -0.157 0.000 2.027 67 L HA -0.105 4.236 4.340 0.001 0.000 0.206 67 L C 2.142 179.031 176.870 0.031 0.000 1.074 67 L CA 1.486 56.280 54.840 -0.077 0.000 0.745 67 L CB -0.442 41.515 42.059 -0.171 0.000 0.898 67 L HN 0.220 nan 8.230 nan 0.000 0.433 68 L N -1.165 120.055 121.223 -0.006 0.000 2.083 68 L HA -0.239 4.101 4.340 0.001 0.000 0.209 68 L C 2.519 179.408 176.870 0.030 0.000 1.083 68 L CA 1.267 56.112 54.840 0.009 0.000 0.752 68 L CB -0.490 41.568 42.059 -0.002 0.000 0.899 68 L HN 0.323 nan 8.230 nan 0.000 0.433 69 L N -0.462 120.784 121.223 0.038 0.000 2.056 69 L HA -0.208 4.132 4.340 0.001 0.000 0.207 69 L C 2.657 179.569 176.870 0.070 0.000 1.078 69 L CA 0.932 55.801 54.840 0.047 0.000 0.749 69 L CB -0.365 41.721 42.059 0.045 0.000 0.901 69 L HN 0.164 nan 8.230 nan 0.000 0.433 70 K N 1.043 121.517 120.400 0.124 0.000 2.057 70 K HA -0.146 4.175 4.320 0.001 0.000 0.207 70 K C 1.842 178.489 176.600 0.078 0.000 1.049 70 K CA 1.579 57.949 56.287 0.137 0.000 0.931 70 K CB -0.369 32.310 32.500 0.299 0.000 0.714 70 K HN 0.165 nan 8.250 nan 0.000 0.440 71 I N 0.445 121.061 120.570 0.077 0.000 2.163 71 I HA -0.306 3.865 4.170 0.001 0.000 0.243 71 I C 2.266 178.394 176.117 0.019 0.000 1.085 71 I CA 1.439 62.758 61.300 0.032 0.000 1.347 71 I CB -0.423 37.587 38.000 0.016 0.000 1.044 71 I HN 0.253 nan 8.210 nan 0.000 0.408 72 A N 0.209 123.044 122.820 0.024 0.000 1.930 72 A HA -0.211 4.110 4.320 0.001 0.000 0.217 72 A C 2.193 179.786 177.584 0.014 0.000 1.175 72 A CA 1.690 53.737 52.037 0.017 0.000 0.627 72 A CB -0.507 18.504 19.000 0.019 0.000 0.815 72 A HN 0.447 nan 8.150 nan 0.000 0.443 73 E N -0.023 120.188 120.200 0.018 0.000 2.107 73 E HA -0.026 4.324 4.350 0.001 0.000 0.191 73 E C 0.985 177.586 176.600 0.003 0.000 0.982 73 E CA 0.652 57.059 56.400 0.012 0.000 0.809 73 E CB -0.015 29.694 29.700 0.016 0.000 0.756 73 E HN 0.441 nan 8.360 nan 0.000 0.459 74 S N 0.080 115.780 115.700 -0.000 0.000 2.505 74 S HA 0.008 4.479 4.470 0.001 0.000 0.276 74 S C 1.082 175.677 174.600 -0.010 0.000 1.274 74 S CA -0.047 58.145 58.200 -0.012 0.000 1.053 74 S CB 1.237 64.424 63.200 -0.021 0.000 0.919 74 S HN 0.165 nan 8.310 nan 0.000 0.490 75 T N 3.433 117.981 114.554 -0.011 0.000 2.904 75 T HA 0.016 4.366 4.350 0.001 0.000 0.267 75 T C 0.860 175.554 174.700 -0.010 0.000 1.059 75 T CA 1.104 63.199 62.100 -0.008 0.000 1.137 75 T CB -0.515 68.349 68.868 -0.007 0.000 0.879 75 T HN 0.801 nan 8.240 nan 0.000 0.467 76 S N 0.624 116.315 115.700 -0.016 0.000 2.586 76 S HA 0.407 4.877 4.470 0.001 0.000 0.274 76 S C 0.358 174.946 174.600 -0.021 0.000 1.281 76 S CA -1.019 57.172 58.200 -0.016 0.000 1.035 76 S CB 0.639 63.827 63.200 -0.019 0.000 0.962 76 S HN 0.440 nan 8.310 nan 0.000 0.512 77 C N 3.246 122.535 119.300 -0.018 0.000 2.642 77 C HA 0.518 4.979 4.460 0.001 0.000 0.420 77 C C 1.242 176.206 174.990 -0.042 0.000 1.349 77 C CA 0.009 59.010 59.018 -0.028 0.000 1.821 77 C CB -1.654 26.078 27.740 -0.013 0.000 2.637 77 C HN 1.085 nan 8.230 nan 0.000 0.605 78 A N 6.413 129.191 122.820 -0.071 0.000 2.466 78 A HA 0.498 4.818 4.320 0.001 0.000 0.238 78 A C -0.067 177.472 177.584 -0.075 0.000 1.074 78 A CA 0.375 52.364 52.037 -0.081 0.000 0.774 78 A CB 0.276 19.208 19.000 -0.113 0.000 1.015 78 A HN 0.885 nan 8.150 nan 0.000 0.498 79 K N 0.282 120.661 120.400 -0.036 0.000 2.340 79 K HA 0.725 5.045 4.320 0.001 0.000 0.244 79 K C -0.293 176.331 176.600 0.040 0.000 0.973 79 K CA -0.304 55.992 56.287 0.015 0.000 0.828 79 K CB 1.951 34.462 32.500 0.019 0.000 1.226 79 K HN 0.920 nan 8.250 nan 0.000 0.437 80 T N -2.670 111.946 114.554 0.104 0.000 2.883 80 T HA 0.731 5.081 4.350 0.001 0.000 0.296 80 T C -0.567 174.195 174.700 0.103 0.000 1.117 80 T CA -0.830 61.345 62.100 0.125 0.000 1.006 80 T CB 1.498 70.507 68.868 0.235 0.000 1.191 80 T HN 0.467 nan 8.240 nan 0.000 0.508 81 S N -0.231 115.520 115.700 0.085 0.000 2.541 81 S HA 0.651 5.122 4.470 0.001 0.000 0.280 81 S C 0.430 175.069 174.600 0.066 0.000 1.112 81 S CA -0.984 57.256 58.200 0.068 0.000 0.925 81 S CB 0.270 63.498 63.200 0.048 0.000 1.067 81 S HN 1.483 nan 8.310 nan 0.000 0.479 82 C N 0.607 119.950 119.300 0.071 0.000 2.580 82 C HA 0.759 5.220 4.460 0.001 0.000 0.371 82 C C -2.407 172.621 174.990 0.065 0.000 1.308 82 C CA -1.376 57.694 59.018 0.086 0.000 2.428 82 C CB -0.768 27.041 27.740 0.115 0.000 2.529 82 C HN 0.694 nan 8.230 nan 0.000 0.657 83 P HA 0.257 nan 4.420 nan 0.000 0.272 83 P C -0.146 177.176 177.300 0.036 0.000 1.230 83 P CA 0.108 63.178 63.100 -0.050 0.000 0.788 83 P CB 0.481 31.986 31.700 -0.325 0.000 0.949 84 S N 1.315 117.014 115.700 -0.001 0.000 2.617 84 S HA 0.296 4.766 4.470 0.001 0.000 0.269 84 S C -1.828 172.840 174.600 0.113 0.000 1.292 84 S CA -0.985 57.245 58.200 0.051 0.000 1.010 84 S CB 0.298 63.508 63.200 0.016 0.000 0.944 84 S HN 0.216 nan 8.310 nan 0.000 0.536 85 P HA -0.036 nan 4.420 nan 0.000 0.218 85 P C 0.881 178.229 177.300 0.081 0.000 1.149 85 P CA 1.088 64.269 63.100 0.135 0.000 0.817 85 P CB 0.028 31.772 31.700 0.072 0.000 0.785 86 E N -0.984 119.239 120.200 0.038 0.000 2.107 86 E HA -0.122 4.228 4.350 0.001 0.000 0.191 86 E C 2.122 178.713 176.600 -0.016 0.000 0.982 86 E CA 0.853 57.261 56.400 0.013 0.000 0.809 86 E CB -0.502 29.203 29.700 0.008 0.000 0.756 86 E HN 0.028 nan 8.360 nan 0.000 0.459 87 R N -0.719 119.754 120.500 -0.046 0.000 2.096 87 R HA -0.054 4.286 4.340 0.001 0.000 0.235 87 R C 0.318 176.515 176.300 -0.173 0.000 1.127 87 R CA 0.811 56.844 56.100 -0.111 0.000 0.968 87 R CB -0.250 29.945 30.300 -0.174 0.000 0.861 87 R HN 0.122 nan 8.270 nan 0.000 0.440 91 S N 0.412 116.100 115.700 -0.020 0.000 2.423 91 S HA -0.118 4.353 4.470 0.001 0.000 0.231 91 S C 1.664 176.382 174.600 0.197 0.000 1.014 91 S CA 0.803 59.041 58.200 0.064 0.000 0.965 91 S CB -0.325 62.918 63.200 0.072 0.000 0.785 91 S HN 0.205 nan 8.310 nan 0.000 0.495 92 Y N 1.186 121.542 120.300 0.094 0.000 2.337 92 Y HA 0.244 4.795 4.550 0.001 0.000 0.293 92 Y C 1.401 177.273 175.900 -0.047 0.000 1.123 92 Y CA -0.242 57.827 58.100 -0.052 0.000 1.201 92 Y CB -1.419 36.919 38.460 -0.204 0.000 1.011 92 Y HN 0.473 nan 8.280 nan 0.000 0.545 93 H N 1.408 120.568 119.070 0.151 0.000 3.004 93 H HA 0.435 4.991 4.556 0.001 0.000 0.267 93 H C -0.171 175.151 175.328 -0.009 0.000 1.165 93 H CA -0.788 55.305 56.048 0.075 0.000 1.450 93 H CB -0.223 29.504 29.762 -0.059 0.000 1.488 93 H HN 0.343 nan 8.280 nan 0.000 0.478 94 C N 2.248 121.407 119.300 -0.235 0.000 3.233 94 C HA 0.239 4.699 4.460 0.001 0.000 0.358 94 C C 0.621 175.505 174.990 -0.177 0.000 1.461 94 C CA -0.850 58.035 59.018 -0.222 0.000 1.180 94 C CB 0.964 28.643 27.740 -0.101 0.000 1.604 94 C HN 0.555 nan 8.230 nan 0.000 0.437 95 D N 1.095 121.412 120.400 -0.137 0.000 2.347 95 D HA 0.242 4.882 4.640 0.001 0.000 0.215 95 D C 1.136 177.384 176.300 -0.086 0.000 0.976 95 D CA 1.316 55.253 54.000 -0.105 0.000 0.884 95 D CB -0.090 40.658 40.800 -0.088 0.000 0.915 95 D HN 0.953 nan 8.370 nan 0.000 0.526 96 A N 0.866 123.633 122.820 -0.088 0.000 2.450 96 A HA 0.058 4.378 4.320 0.001 0.000 0.255 96 A C 1.401 178.932 177.584 -0.088 0.000 1.096 96 A CA -0.191 51.800 52.037 -0.077 0.000 0.778 96 A CB 0.509 19.465 19.000 -0.074 0.000 1.031 96 A HN 0.087 nan 8.150 nan 0.000 0.494 97 E N 2.067 122.223 120.200 -0.074 0.000 2.072 97 E HA -0.093 4.257 4.350 0.001 0.000 0.190 97 E C 0.261 176.736 176.600 -0.208 0.000 0.982 97 E CA 0.758 57.089 56.400 -0.114 0.000 0.803 97 E CB 0.087 29.739 29.700 -0.079 0.000 0.755 97 E HN 0.712 nan 8.360 nan 0.000 0.453 98 R N 0.883 121.282 120.500 -0.168 0.000 2.387 98 R HA 0.384 4.725 4.340 0.001 0.000 0.314 98 R C -0.777 175.339 176.300 -0.307 0.000 0.958 98 R CA -0.676 55.230 56.100 -0.324 0.000 0.846 98 R CB 1.728 31.939 30.300 -0.149 0.000 1.147 98 R HN 0.100 nan 8.270 nan 0.000 0.447 99 I N 4.103 124.422 120.570 -0.418 0.000 2.362 99 I HA 0.298 4.469 4.170 0.001 0.000 0.289 99 I C -0.728 175.218 176.117 -0.285 0.000 0.994 99 I CA -0.939 60.193 61.300 -0.281 0.000 1.158 99 I CB 1.076 38.888 38.000 -0.314 0.000 1.315 99 I HN 0.533 nan 8.210 nan 0.000 0.451 100 Y N 4.932 125.361 120.300 0.215 0.000 2.341 100 Y HA 0.566 5.116 4.550 0.001 0.000 0.338 100 Y C 0.116 176.193 175.900 0.295 0.000 0.965 100 Y CA -0.965 57.319 58.100 0.307 0.000 1.108 100 Y CB 2.008 40.733 38.460 0.442 0.000 1.180 100 Y HN 0.202 nan 8.280 nan 0.000 0.458 101 V N 4.240 124.388 119.914 0.391 0.000 2.495 101 V HA 0.596 4.717 4.120 0.001 0.000 0.298 101 V C -0.649 175.724 176.094 0.465 0.000 1.031 101 V CA -0.957 61.562 62.300 0.364 0.000 0.871 101 V CB 1.747 33.683 31.823 0.188 0.000 0.988 101 V HN 0.506 nan 8.190 nan 0.000 0.432 102 V N 3.877 124.067 119.914 0.460 0.000 2.444 102 V HA 0.706 4.827 4.120 0.001 0.000 0.294 102 V C 0.195 176.503 176.094 0.358 0.000 1.022 102 V CA -0.273 62.284 62.300 0.429 0.000 0.850 102 V CB 1.952 34.002 31.823 0.378 0.000 0.992 102 V HN 1.073 nan 8.190 nan 0.000 0.426 103 T N 2.211 116.955 114.554 0.315 0.000 2.916 103 T HA 0.745 5.095 4.350 0.001 0.000 0.292 103 T C -0.232 174.587 174.700 0.197 0.000 1.055 103 T CA -0.796 61.468 62.100 0.274 0.000 1.009 103 T CB 1.353 70.393 68.868 0.287 0.000 1.118 103 T HN 0.324 nan 8.240 nan 0.000 0.497 104 L N 2.216 123.534 121.223 0.157 0.000 2.581 104 L HA 0.079 4.420 4.340 0.001 0.000 0.299 104 L C 1.338 178.246 176.870 0.063 0.000 1.261 104 L CA 0.046 54.937 54.840 0.085 0.000 0.866 104 L CB 0.264 42.358 42.059 0.059 0.000 1.113 104 L HN 0.976 nan 8.230 nan 0.000 0.514 105 S N 1.956 117.659 115.700 0.006 0.000 2.702 105 S HA -0.036 4.434 4.470 0.001 0.000 0.314 105 S C 1.243 175.828 174.600 -0.024 0.000 1.244 105 S CA 0.051 58.230 58.200 -0.035 0.000 1.058 105 S CB 0.723 63.893 63.200 -0.050 0.000 0.783 105 S HN 0.699 nan 8.310 nan 0.000 0.503 106 A N 4.935 127.710 122.820 -0.076 0.000 2.070 106 A HA -0.037 4.283 4.320 0.001 0.000 0.220 106 A C 1.925 179.502 177.584 -0.012 0.000 1.159 106 A CA 1.170 53.192 52.037 -0.026 0.000 0.656 106 A CB -0.285 18.625 19.000 -0.151 0.000 0.800 106 A HN 0.888 nan 8.150 nan 0.000 0.453 107 E N -0.570 119.607 120.200 -0.038 0.000 2.478 107 E HA 0.097 4.448 4.350 0.001 0.000 0.194 107 E C 1.207 177.792 176.600 -0.025 0.000 1.045 107 E CA 0.375 56.759 56.400 -0.026 0.000 0.868 107 E CB 0.081 29.761 29.700 -0.034 0.000 0.885 107 E HN 0.695 nan 8.360 nan 0.000 0.505 108 L N -0.794 120.408 121.223 -0.036 0.000 2.701 108 L HA 0.213 4.554 4.340 0.001 0.000 0.238 108 L C 0.737 177.570 176.870 -0.062 0.000 1.106 108 L CA -0.115 54.685 54.840 -0.067 0.000 0.898 108 L CB 0.726 42.721 42.059 -0.107 0.000 1.188 108 L HN -0.154 nan 8.230 nan 0.000 0.508 109 S N -1.298 114.396 115.700 -0.011 0.000 2.552 109 S HA 0.459 4.929 4.470 0.001 0.000 0.272 109 S C 0.360 175.000 174.600 0.066 0.000 1.150 109 S CA -0.095 58.116 58.200 0.018 0.000 0.849 109 S CB 1.528 64.742 63.200 0.022 0.000 1.113 109 S HN 0.105 nan 8.310 nan 0.000 0.458 110 G N 1.493 110.338 108.800 0.075 0.000 3.026 110 G HA2 0.071 4.031 3.960 0.001 0.000 0.208 110 G HA3 0.071 4.031 3.960 0.001 0.000 0.208 110 G C 1.324 176.298 174.900 0.124 0.000 1.169 110 G CA 0.695 45.851 45.100 0.093 0.000 0.788 110 G HN 0.705 nan 8.290 nan 0.000 0.533 111 S N -0.250 115.542 115.700 0.153 0.000 2.356 111 S HA -0.209 4.262 4.470 0.001 0.000 0.223 111 S C 2.004 176.696 174.600 0.153 0.000 1.032 111 S CA 1.348 59.681 58.200 0.222 0.000 1.005 111 S CB -0.412 62.931 63.200 0.239 0.000 0.867 111 S HN 0.521 nan 8.310 nan 0.000 0.449 112 Y N 2.975 123.294 120.300 0.032 0.000 2.053 112 Y HA -0.202 4.349 4.550 0.000 0.000 0.277 112 Y C 2.205 178.067 175.900 -0.063 0.000 1.159 112 Y CA 2.438 60.520 58.100 -0.030 0.000 1.125 112 Y CB -0.923 37.531 38.460 -0.010 0.000 0.969 112 Y HN 0.316 nan 8.280 nan 0.000 0.492 113 N N -0.368 118.304 118.700 -0.047 0.000 2.149 113 N HA -0.202 4.539 4.740 0.001 0.000 0.188 113 N C 2.186 177.603 175.510 -0.155 0.000 1.019 113 N CA 1.432 54.399 53.050 -0.138 0.000 0.857 113 N CB -0.781 37.719 38.487 0.022 0.000 0.997 113 N HN 0.418 nan 8.380 nan 0.000 0.426 114 S N 0.278 115.937 115.700 -0.069 0.000 2.356 114 S HA -0.038 4.433 4.470 0.001 0.000 0.223 114 S C 1.971 176.476 174.600 -0.157 0.000 1.032 114 S CA 1.273 59.471 58.200 -0.003 0.000 1.005 114 S CB -0.284 63.028 63.200 0.186 0.000 0.867 114 S HN 0.402 nan 8.310 nan 0.000 0.449 115 A N 0.761 123.238 122.820 -0.573 0.000 1.908 115 A HA -0.032 4.288 4.320 0.001 0.000 0.218 115 A C 2.332 179.704 177.584 -0.354 0.000 1.181 115 A CA 1.869 53.357 52.037 -0.916 0.000 0.627 115 A CB -1.047 17.325 19.000 -1.047 0.000 0.818 115 A HN 0.458 nan 8.150 nan 0.000 0.445 116 V N -0.516 119.144 119.914 -0.425 0.000 2.295 116 V HA -0.216 3.904 4.120 0.001 0.000 0.246 116 V C 2.473 178.487 176.094 -0.133 0.000 1.049 116 V CA 1.920 64.025 62.300 -0.326 0.000 1.024 116 V CB -0.728 30.814 31.823 -0.470 0.000 0.648 116 V HN 0.556 nan 8.190 nan 0.000 0.447 117 L N 1.273 122.434 121.223 -0.103 0.000 2.093 117 L HA -0.004 4.337 4.340 0.001 0.000 0.208 117 L C 2.378 179.271 176.870 0.038 0.000 1.085 117 L CA 2.244 57.069 54.840 -0.024 0.000 0.755 117 L CB -1.306 40.744 42.059 -0.016 0.000 0.904 117 L HN 0.295 nan 8.230 nan 0.000 0.435 118 G N -0.847 107.988 108.800 0.057 0.000 2.442 118 G HA2 -0.364 3.597 3.960 0.001 0.000 0.219 118 G HA3 -0.364 3.597 3.960 0.001 0.000 0.219 118 G C 1.720 176.800 174.900 0.302 0.000 1.141 118 G CA 0.968 46.143 45.100 0.125 0.000 0.763 118 G HN 0.462 nan 8.290 nan 0.000 0.554 119 K N 0.345 120.952 120.400 0.345 0.000 2.097 119 K HA -0.092 4.228 4.320 0.001 0.000 0.205 119 K C 2.257 178.981 176.600 0.206 0.000 1.050 119 K CA 1.221 57.683 56.287 0.292 0.000 0.938 119 K CB -0.156 32.364 32.500 0.034 0.000 0.718 119 K HN 0.155 nan 8.250 nan 0.000 0.442 120 N N 1.200 119.967 118.700 0.113 0.000 2.120 120 N HA -0.144 4.596 4.740 0.001 0.000 0.188 120 N C 1.908 177.470 175.510 0.087 0.000 1.024 120 N CA 1.162 54.258 53.050 0.076 0.000 0.852 120 N CB -0.283 38.222 38.487 0.030 0.000 1.003 120 N HN 0.208 nan 8.380 nan 0.000 0.424 121 L N -0.386 120.894 121.223 0.095 0.000 2.017 121 L HA -0.194 4.146 4.340 0.001 0.000 0.208 121 L C 2.307 179.224 176.870 0.078 0.000 1.073 121 L CA 1.169 56.044 54.840 0.058 0.000 0.745 121 L CB -0.656 41.435 42.059 0.053 0.000 0.894 121 L HN 0.126 nan 8.230 nan 0.000 0.432 122 Y N 1.263 121.638 120.300 0.125 0.000 2.102 122 Y HA -0.334 4.217 4.550 0.001 0.000 0.280 122 Y C 2.548 178.543 175.900 0.160 0.000 1.178 122 Y CA 2.042 60.281 58.100 0.231 0.000 1.146 122 Y CB -0.107 38.555 38.460 0.337 0.000 0.968 122 Y HN 0.200 nan 8.280 nan 0.000 0.504 123 E N -0.394 119.945 120.200 0.232 0.000 2.152 123 E HA -0.186 4.164 4.350 0.001 0.000 0.192 123 E C 1.966 178.553 176.600 -0.022 0.000 0.983 123 E CA 1.195 57.677 56.400 0.136 0.000 0.818 123 E CB -0.102 29.692 29.700 0.156 0.000 0.758 123 E HN 0.670 nan 8.360 nan 0.000 0.467 124 E N 0.533 120.700 120.200 -0.056 0.000 2.150 124 E HA -0.145 4.205 4.350 0.001 0.000 0.193 124 E C 1.816 178.286 176.600 -0.218 0.000 0.985 124 E CA 0.722 57.059 56.400 -0.106 0.000 0.814 124 E CB 0.180 29.829 29.700 -0.085 0.000 0.752 124 E HN 0.179 nan 8.360 nan 0.000 0.466 125 E N -0.512 119.461 120.200 -0.378 0.000 2.216 125 E HA -0.033 4.318 4.350 0.001 0.000 0.192 125 E C 0.799 176.888 176.600 -0.852 0.000 0.973 125 E CA 0.848 56.828 56.400 -0.700 0.000 0.851 125 E CB 0.280 29.354 29.700 -1.044 0.000 0.804 125 E HN 0.394 nan 8.360 nan 0.000 0.477 126 Y N -0.539 119.504 120.300 -0.429 0.000 2.610 126 Y HA 0.399 4.949 4.550 0.001 0.000 0.254 126 Y C 1.074 176.850 175.900 -0.207 0.000 1.110 126 Y CA 0.126 57.978 58.100 -0.413 0.000 1.238 126 Y CB 1.176 39.169 38.460 -0.778 0.000 1.322 126 Y HN 0.062 nan 8.280 nan 0.000 0.547 127 G N 1.068 109.855 108.800 -0.022 0.000 2.698 127 G HA2 -0.216 3.744 3.960 0.001 0.000 0.225 127 G HA3 -0.216 3.744 3.960 0.001 0.000 0.225 127 G C -0.581 174.420 174.900 0.169 0.000 1.345 127 G CA -0.854 44.283 45.100 0.061 0.000 0.871 127 G HN 0.164 nan 8.290 nan 0.000 0.540 128 E N 0.423 120.698 120.200 0.125 0.000 2.414 128 E HA 0.431 4.781 4.350 0.001 0.000 0.263 128 E C 0.388 177.062 176.600 0.124 0.000 1.000 128 E CA 0.535 57.001 56.400 0.110 0.000 0.914 128 E CB 0.934 30.661 29.700 0.045 0.000 0.948 128 E HN 0.604 nan 8.360 nan 0.000 0.444 129 K N 1.939 122.368 120.400 0.049 0.000 2.532 129 K HA 0.130 4.450 4.320 0.001 0.000 0.265 129 K C -1.237 175.207 176.600 -0.259 0.000 0.948 129 K CA -0.621 55.606 56.287 -0.100 0.000 0.842 129 K CB 1.523 33.930 32.500 -0.154 0.000 1.392 129 K HN 0.340 nan 8.250 nan 0.000 0.436 130 Q N 2.881 122.408 119.800 -0.454 0.000 2.381 130 Q HA 0.270 4.611 4.340 0.001 0.000 0.243 130 Q C -0.775 174.799 176.000 -0.709 0.000 1.154 130 Q CA 0.304 55.597 55.803 -0.850 0.000 0.899 130 Q CB 0.118 27.929 28.738 -1.545 0.000 1.396 130 Q HN 0.309 nan 8.270 nan 0.000 0.485 131 I N 1.614 121.975 120.570 -0.348 0.000 2.466 131 I HA 0.303 4.474 4.170 0.001 0.000 0.289 131 I C -0.791 175.305 176.117 -0.034 0.000 1.026 131 I CA -0.871 60.252 61.300 -0.295 0.000 1.078 131 I CB 1.584 39.265 38.000 -0.533 0.000 1.249 131 I HN 0.503 nan 8.210 nan 0.000 0.429 132 H N 5.075 124.083 119.070 -0.102 0.000 2.609 132 H HA 0.603 5.159 4.556 0.001 0.000 0.344 132 H C -1.525 173.594 175.328 -0.349 0.000 1.040 132 H CA -0.503 55.407 56.048 -0.229 0.000 1.216 132 H CB 1.770 31.313 29.762 -0.365 0.000 1.529 132 H HN 0.264 nan 8.280 nan 0.000 0.519 133 V N 6.586 126.006 119.914 -0.823 0.000 2.364 133 V HA 0.208 4.328 4.120 0.001 0.000 0.272 133 V C -0.536 175.335 176.094 -0.372 0.000 1.036 133 V CA -0.432 61.602 62.300 -0.443 0.000 0.880 133 V CB 0.125 31.721 31.823 -0.378 0.000 0.991 133 V HN 0.603 nan 8.190 nan 0.000 0.460 134 F N 3.577 123.636 119.950 0.181 0.000 2.404 134 F HA 0.353 4.880 4.527 0.000 0.000 0.358 134 F C 0.748 176.666 175.800 0.197 0.000 1.120 134 F CA -0.618 57.523 58.000 0.234 0.000 1.144 134 F CB 0.688 39.832 39.000 0.240 0.000 1.133 134 F HN 0.471 nan 8.300 nan 0.000 0.495 135 N N 1.661 120.484 118.700 0.205 0.000 2.405 135 N HA -0.030 4.710 4.740 0.001 0.000 0.260 135 N C 1.051 176.578 175.510 0.029 0.000 1.152 135 N CA 0.227 53.230 53.050 -0.078 0.000 0.948 135 N CB 0.962 39.059 38.487 -0.650 0.000 1.111 135 N HN 0.586 nan 8.380 nan 0.000 0.485 136 S N 3.963 119.708 115.700 0.075 0.000 2.442 136 S HA -0.133 4.337 4.470 0.001 0.000 0.236 136 S C 0.723 175.303 174.600 -0.034 0.000 1.007 136 S CA 0.490 58.718 58.200 0.045 0.000 0.965 136 S CB -0.359 62.882 63.200 0.069 0.000 0.773 136 S HN 0.783 nan 8.310 nan 0.000 0.504 137 R N 0.111 120.573 120.500 -0.064 0.000 3.627 137 R HA -0.137 4.203 4.340 0.001 0.000 0.281 137 R C 0.178 176.435 176.300 -0.073 0.000 1.140 137 R CA 0.800 56.848 56.100 -0.086 0.000 0.761 137 R CB -2.386 27.848 30.300 -0.110 0.000 1.181 137 R HN 0.542 nan 8.270 nan 0.000 0.472 138 S N -2.298 113.375 115.700 -0.045 0.000 3.003 138 S HA 0.921 5.391 4.470 0.001 0.000 0.313 138 S C -1.743 172.843 174.600 -0.023 0.000 1.230 138 S CA -0.158 58.020 58.200 -0.036 0.000 0.977 138 S CB 1.849 65.028 63.200 -0.035 0.000 1.340 138 S HN 0.594 nan 8.310 nan 0.000 0.608 139 A N 0.116 122.927 122.820 -0.016 0.000 2.586 139 A HA 0.836 5.156 4.320 0.001 0.000 0.290 139 A C 0.390 177.978 177.584 0.007 0.000 1.086 139 A CA 0.657 52.682 52.037 -0.020 0.000 0.665 139 A CB 0.213 19.160 19.000 -0.089 0.000 1.279 139 A HN 2.247 nan 8.150 nan 0.000 0.423 140 S N -1.894 113.817 115.700 0.019 0.000 4.059 140 S HA -0.282 4.188 4.470 0.001 0.000 0.624 140 S C 1.603 176.254 174.600 0.085 0.000 2.019 140 S CA 3.424 61.644 58.200 0.034 0.000 4.197 140 S CB -1.879 61.320 63.200 -0.002 0.000 0.215 140 S HN 2.378 nan 8.310 nan 0.000 0.609 141 V N 1.236 121.204 119.914 0.091 0.000 2.913 141 V HA 0.292 4.413 4.120 0.001 0.000 0.260 141 V C 2.639 178.814 176.094 0.135 0.000 1.098 141 V CA 2.244 64.626 62.300 0.136 0.000 1.121 141 V CB -1.861 30.023 31.823 0.102 0.000 0.714 141 V HN 1.216 nan 8.190 nan 0.000 0.487 142 G N 0.630 109.488 108.800 0.097 0.000 2.440 142 G HA2 -0.235 3.726 3.960 0.001 0.000 0.218 142 G HA3 -0.235 3.726 3.960 0.001 0.000 0.218 142 G C 1.423 176.399 174.900 0.127 0.000 1.154 142 G CA 1.055 46.208 45.100 0.090 0.000 0.767 142 G HN 0.614 nan 8.290 nan 0.000 0.552 143 E N -0.164 120.116 120.200 0.134 0.000 2.072 143 E HA -0.081 4.269 4.350 0.001 0.000 0.191 143 E C 2.808 179.530 176.600 0.203 0.000 0.985 143 E CA 1.358 57.862 56.400 0.173 0.000 0.801 143 E CB -0.240 29.572 29.700 0.186 0.000 0.750 143 E HN 0.344 nan 8.360 nan 0.000 0.452 144 T N 1.821 116.503 114.554 0.213 0.000 2.684 144 T HA -0.166 4.185 4.350 0.001 0.000 0.267 144 T C 1.980 176.788 174.700 0.180 0.000 1.036 144 T CA 0.969 63.198 62.100 0.215 0.000 1.148 144 T CB -0.269 68.770 68.868 0.284 0.000 0.863 144 T HN 0.084 nan 8.240 nan 0.000 0.436 145 L N 0.038 121.400 121.223 0.231 0.000 2.083 145 L HA -0.024 4.316 4.340 0.001 0.000 0.209 145 L C 2.456 179.421 176.870 0.158 0.000 1.083 145 L CA 1.052 56.026 54.840 0.223 0.000 0.752 145 L CB -0.532 41.710 42.059 0.305 0.000 0.899 145 L HN 0.277 nan 8.230 nan 0.000 0.433 146 I N -0.262 120.443 120.570 0.226 0.000 2.179 146 I HA -0.300 3.870 4.170 0.001 0.000 0.242 146 I C 2.809 178.930 176.117 0.006 0.000 1.088 146 I CA 1.204 62.583 61.300 0.131 0.000 1.357 146 I CB -0.500 37.558 38.000 0.097 0.000 1.051 146 I HN 0.199 nan 8.210 nan 0.000 0.409 147 A N 1.018 123.898 122.820 0.100 0.000 1.883 147 A HA -0.197 4.124 4.320 0.001 0.000 0.217 147 A C 2.316 180.006 177.584 0.177 0.000 1.186 147 A CA 1.584 53.734 52.037 0.188 0.000 0.624 147 A CB -0.966 18.165 19.000 0.218 0.000 0.822 147 A HN 0.395 nan 8.150 nan 0.000 0.444 148 L N -1.051 120.191 121.223 0.032 0.000 2.079 148 L HA -0.212 4.129 4.340 0.001 0.000 0.210 148 L C 2.627 179.455 176.870 -0.069 0.000 1.081 148 L CA 1.826 56.664 54.840 -0.004 0.000 0.752 148 L CB -0.373 41.656 42.059 -0.050 0.000 0.896 148 L HN 0.337 nan 8.230 nan 0.000 0.433 149 K N 0.177 120.470 120.400 -0.178 0.000 2.057 149 K HA -0.112 4.209 4.320 0.001 0.000 0.206 149 K C 1.845 178.288 176.600 -0.262 0.000 1.050 149 K CA 1.328 57.440 56.287 -0.291 0.000 0.935 149 K CB -0.473 31.740 32.500 -0.478 0.000 0.715 149 K HN 0.035 nan 8.250 nan 0.000 0.439 150 V N 1.297 121.051 119.914 -0.268 0.000 2.252 150 V HA -0.308 3.813 4.120 0.001 0.000 0.249 150 V C 2.620 178.503 176.094 -0.351 0.000 1.056 150 V CA 2.401 64.461 62.300 -0.401 0.000 1.022 150 V CB -0.642 30.942 31.823 -0.399 0.000 0.641 150 V HN 0.550 nan 8.190 nan 0.000 0.445 151 Q N -0.462 119.257 119.800 -0.135 0.000 2.124 151 Q HA -0.291 4.050 4.340 0.001 0.000 0.202 151 Q C 2.391 178.329 176.000 -0.104 0.000 0.977 151 Q CA 2.115 57.880 55.803 -0.062 0.000 0.850 151 Q CB -0.160 28.686 28.738 0.181 0.000 0.901 151 Q HN 0.758 nan 8.270 nan 0.000 0.429 152 Q N -0.365 119.372 119.800 -0.106 0.000 2.050 152 Q HA -0.186 4.155 4.340 0.001 0.000 0.202 152 Q C 2.189 178.107 176.000 -0.137 0.000 0.980 152 Q CA 1.872 57.612 55.803 -0.106 0.000 0.840 152 Q CB -0.151 28.515 28.738 -0.119 0.000 0.898 152 Q HN 0.558 nan 8.270 nan 0.000 0.424 153 C N 1.221 120.406 119.300 -0.191 0.000 2.413 153 C HA -0.098 4.362 4.460 0.001 0.000 0.276 153 C C 2.510 177.383 174.990 -0.195 0.000 1.236 153 C CA 0.656 59.559 59.018 -0.191 0.000 1.735 153 C CB -0.923 26.676 27.740 -0.236 0.000 2.031 153 C HN 0.577 nan 8.230 nan 0.000 0.474 154 E N 0.886 120.910 120.200 -0.295 0.000 2.085 154 E HA -0.229 4.122 4.350 0.001 0.000 0.194 154 E C 2.126 178.639 176.600 -0.146 0.000 0.994 154 E CA 1.209 57.418 56.400 -0.318 0.000 0.801 154 E CB -0.439 28.802 29.700 -0.764 0.000 0.743 154 E HN 0.678 nan 8.360 nan 0.000 0.453 155 K N 0.618 120.956 120.400 -0.102 0.000 2.147 155 K HA -0.052 4.269 4.320 0.001 0.000 0.205 155 K C 1.854 178.432 176.600 -0.037 0.000 1.049 155 K CA 1.120 57.385 56.287 -0.036 0.000 0.936 155 K CB -0.057 32.431 32.500 -0.019 0.000 0.722 155 K HN 0.031 nan 8.250 nan 0.000 0.446 156 A N 0.847 123.632 122.820 -0.057 0.000 2.239 156 A HA 0.203 4.523 4.320 0.001 0.000 0.209 156 A C 0.879 178.442 177.584 -0.035 0.000 1.171 156 A CA 0.910 52.920 52.037 -0.045 0.000 0.768 156 A CB -0.887 18.080 19.000 -0.054 0.000 0.790 156 A HN 0.614 nan 8.150 nan 0.000 0.478 160 F N 1.778 121.757 119.950 0.050 0.000 2.063 160 F HA -0.074 4.454 4.527 0.001 0.000 0.298 160 F C 2.358 178.209 175.800 0.084 0.000 1.109 160 F CA 2.266 60.323 58.000 0.095 0.000 1.212 160 F CB -0.233 38.779 39.000 0.020 0.000 0.973 160 F HN 0.710 nan 8.300 nan 0.000 0.480 161 E N 0.233 120.432 120.200 -0.002 0.000 2.150 161 E HA -0.204 4.146 4.350 0.001 0.000 0.193 161 E C 2.112 178.638 176.600 -0.124 0.000 0.985 161 E CA 1.437 57.755 56.400 -0.136 0.000 0.814 161 E CB -0.417 29.278 29.700 -0.009 0.000 0.752 161 E HN 0.649 nan 8.360 nan 0.000 0.466 162 E N 0.468 120.633 120.200 -0.059 0.000 2.077 162 E HA -0.123 4.227 4.350 0.001 0.000 0.193 162 E C 2.243 178.789 176.600 -0.090 0.000 0.989 162 E CA 0.994 57.359 56.400 -0.059 0.000 0.800 162 E CB 0.057 29.737 29.700 -0.032 0.000 0.746 162 E HN 0.013 nan 8.360 nan 0.000 0.452 163 V N 0.764 120.615 119.914 -0.104 0.000 2.295 163 V HA -0.250 3.871 4.120 0.001 0.000 0.246 163 V C 2.320 178.341 176.094 -0.122 0.000 1.049 163 V CA 1.363 63.571 62.300 -0.153 0.000 1.024 163 V CB -0.450 31.254 31.823 -0.199 0.000 0.648 163 V HN 0.142 nan 8.190 nan 0.000 0.447 164 V N 0.066 119.883 119.914 -0.162 0.000 2.255 164 V HA -0.343 3.777 4.120 0.001 0.000 0.247 164 V C 2.490 178.547 176.094 -0.061 0.000 1.051 164 V CA 2.541 64.743 62.300 -0.163 0.000 1.018 164 V CB -0.616 30.823 31.823 -0.640 0.000 0.641 164 V HN 0.705 nan 8.190 nan 0.000 0.445 165 E N 0.087 120.226 120.200 -0.101 0.000 2.058 165 E HA -0.216 4.134 4.350 0.001 0.000 0.194 165 E C 2.292 178.874 176.600 -0.029 0.000 0.997 165 E CA 1.756 58.125 56.400 -0.051 0.000 0.801 165 E CB -0.134 29.535 29.700 -0.050 0.000 0.746 165 E HN 0.605 nan 8.360 nan 0.000 0.450 166 S N -0.118 115.551 115.700 -0.052 0.000 2.382 166 S HA -0.119 4.351 4.470 0.001 0.000 0.228 166 S C 1.998 176.570 174.600 -0.046 0.000 1.027 166 S CA 1.111 59.280 58.200 -0.051 0.000 0.991 166 S CB -0.026 63.125 63.200 -0.081 0.000 0.823 166 S HN 0.157 nan 8.310 nan 0.000 0.469 167 V N 2.036 121.891 119.914 -0.097 0.000 2.379 167 V HA -0.070 4.050 4.120 0.001 0.000 0.245 167 V C 2.457 178.512 176.094 -0.065 0.000 1.044 167 V CA 1.256 63.445 62.300 -0.184 0.000 1.036 167 V CB -0.518 30.931 31.823 -0.623 0.000 0.664 167 V HN 0.374 nan 8.190 nan 0.000 0.453 168 E N -0.492 119.747 120.200 0.065 0.000 2.118 168 E HA -0.262 4.089 4.350 0.001 0.000 0.195 168 E C 2.307 178.922 176.600 0.025 0.000 0.992 168 E CA 1.686 58.151 56.400 0.108 0.000 0.804 168 E CB -0.731 29.056 29.700 0.145 0.000 0.741 168 E HN 0.686 nan 8.360 nan 0.000 0.458 169 C N 0.590 119.900 119.300 0.017 0.000 2.432 169 C HA -0.182 4.278 4.460 0.001 0.000 0.277 169 C C 2.684 177.676 174.990 0.003 0.000 1.249 169 C CA 0.968 59.989 59.018 0.005 0.000 1.725 169 C CB -1.325 26.423 27.740 0.013 0.000 2.028 169 C HN 0.507 nan 8.230 nan 0.000 0.477 170 Y N 1.679 121.931 120.300 -0.079 0.000 2.151 170 Y HA -0.158 4.392 4.550 0.001 0.000 0.284 170 Y C 2.075 177.922 175.900 -0.088 0.000 1.166 170 Y CA 2.131 60.180 58.100 -0.085 0.000 1.163 170 Y CB -0.643 37.751 38.460 -0.110 0.000 0.974 170 Y HN 0.409 nan 8.280 nan 0.000 0.511 171 I N 0.167 120.570 120.570 -0.277 0.000 2.208 171 I HA -0.294 3.876 4.170 0.001 0.000 0.245 171 I C 2.628 178.557 176.117 -0.315 0.000 1.097 171 I CA 1.860 62.968 61.300 -0.320 0.000 1.363 171 I CB -0.504 37.427 38.000 -0.115 0.000 1.051 171 I HN 0.305 nan 8.210 nan 0.000 0.413 172 E N 1.362 121.435 120.200 -0.212 0.000 2.110 172 E HA -0.240 4.111 4.350 0.001 0.000 0.193 172 E C 1.851 178.299 176.600 -0.253 0.000 0.988 172 E CA 1.448 57.733 56.400 -0.191 0.000 0.804 172 E CB 0.058 29.698 29.700 -0.101 0.000 0.745 172 E HN 0.576 nan 8.360 nan 0.000 0.458 173 E N 0.389 120.440 120.200 -0.249 0.000 2.208 173 E HA -0.088 4.262 4.350 0.001 0.000 0.193 173 E C 0.953 177.349 176.600 -0.340 0.000 0.988 173 E CA 0.023 56.300 56.400 -0.205 0.000 0.828 173 E CB 0.024 29.676 29.700 -0.080 0.000 0.763 173 E HN 0.207 nan 8.360 nan 0.000 0.478 174 Q N 0.993 120.474 119.800 -0.531 0.000 2.297 174 Q HA 0.054 4.395 4.340 0.001 0.000 0.267 174 Q C -1.156 174.542 176.000 -0.502 0.000 1.006 174 Q CA 0.128 55.640 55.803 -0.486 0.000 0.896 174 Q CB 0.447 28.778 28.738 -0.678 0.000 1.186 174 Q HN 0.164 nan 8.270 nan 0.000 0.392 175 H N 1.084 120.088 119.070 -0.110 0.000 2.622 175 H HA 0.477 5.033 4.556 0.001 0.000 0.363 175 H C -0.904 174.319 175.328 -0.175 0.000 1.151 175 H CA -0.500 55.450 56.048 -0.164 0.000 1.184 175 H CB 2.204 31.896 29.762 -0.117 0.000 1.643 175 H HN 0.489 nan 8.280 nan 0.000 0.531 176 T N 2.199 116.595 114.554 -0.264 0.000 2.863 176 T HA 0.516 4.866 4.350 0.001 0.000 0.285 176 T C -1.212 173.237 174.700 -0.418 0.000 1.009 176 T CA -0.745 61.268 62.100 -0.146 0.000 0.989 176 T CB 0.675 69.526 68.868 -0.027 0.000 1.004 176 T HN 0.391 nan 8.240 nan 0.000 0.455 177 Y N 1.572 121.984 120.300 0.187 0.000 2.534 177 Y HA 0.705 5.256 4.550 0.001 0.000 0.345 177 Y C -0.584 175.495 175.900 0.298 0.000 1.031 177 Y CA -1.505 56.692 58.100 0.162 0.000 1.022 177 Y CB 1.769 40.278 38.460 0.081 0.000 1.292 177 Y HN 0.783 nan 8.280 nan 0.000 0.459 178 F N -1.038 119.015 119.950 0.172 0.000 2.668 178 F HA 0.900 5.427 4.527 0.000 0.000 0.309 178 F C -2.203 173.654 175.800 0.095 0.000 1.117 178 F CA -1.371 56.699 58.000 0.116 0.000 0.951 178 F CB 1.178 40.227 39.000 0.083 0.000 1.323 178 F HN 0.180 nan 8.300 nan 0.000 0.451 179 V N 3.450 123.516 119.914 0.253 0.000 2.577 179 V HA 0.554 4.674 4.120 0.001 0.000 0.303 179 V C -0.528 175.692 176.094 0.210 0.000 1.042 179 V CA -0.630 61.755 62.300 0.141 0.000 0.872 179 V CB 1.703 33.573 31.823 0.077 0.000 0.998 179 V HN 0.789 nan 8.190 nan 0.000 0.423 180 L N 2.680 124.024 121.223 0.202 0.000 2.319 180 L HA 0.626 4.966 4.340 0.001 0.000 0.267 180 L C 1.047 177.983 176.870 0.110 0.000 1.011 180 L CA -0.725 54.221 54.840 0.177 0.000 0.818 180 L CB 2.094 44.286 42.059 0.222 0.000 1.316 180 L HN 0.523 nan 8.230 nan 0.000 0.432 181 E N 0.653 120.906 120.200 0.089 0.000 2.158 181 E HA -0.043 4.307 4.350 0.001 0.000 0.191 181 E C 0.002 176.640 176.600 0.063 0.000 0.982 181 E CA 0.821 57.259 56.400 0.064 0.000 0.823 181 E CB 0.116 29.848 29.700 0.053 0.000 0.766 181 E HN 0.437 nan 8.360 nan 0.000 0.468 182 N N 0.285 119.030 118.700 0.075 0.000 2.577 182 N HA 0.134 4.874 4.740 0.001 0.000 0.275 182 N C -0.173 175.390 175.510 0.089 0.000 1.091 182 N CA -0.087 53.003 53.050 0.067 0.000 0.843 182 N CB 0.844 39.359 38.487 0.048 0.000 1.295 182 N HN -0.108 nan 8.380 nan 0.000 0.530 183 L N 1.426 122.707 121.223 0.097 0.000 2.591 183 L HA 0.155 4.495 4.340 0.001 0.000 0.228 183 L C 0.782 177.716 176.870 0.107 0.000 1.133 183 L CA 0.133 55.049 54.840 0.127 0.000 0.880 183 L CB 0.132 42.264 42.059 0.121 0.000 1.033 183 L HN 0.407 nan 8.230 nan 0.000 0.450 184 D N -0.329 120.117 120.400 0.075 0.000 2.144 184 D HA -0.149 4.492 4.640 0.001 0.000 0.199 184 D C 2.111 178.451 176.300 0.066 0.000 0.984 184 D CA 1.464 55.501 54.000 0.061 0.000 0.834 184 D CB -0.069 40.754 40.800 0.039 0.000 0.955 184 D HN 0.207 nan 8.370 nan 0.000 0.465 185 T N 0.872 115.461 114.554 0.059 0.000 2.777 185 T HA -0.050 4.300 4.350 0.001 0.000 0.266 185 T C 2.249 177.065 174.700 0.193 0.000 1.040 185 T CA 0.485 62.608 62.100 0.038 0.000 1.141 185 T CB -0.273 68.528 68.868 -0.111 0.000 0.868 185 T HN 0.114 nan 8.240 nan 0.000 0.444 186 L N 0.555 121.935 121.223 0.263 0.000 2.046 186 L HA -0.108 4.232 4.340 0.001 0.000 0.208 186 L C 2.843 179.813 176.870 0.166 0.000 1.077 186 L CA 1.278 56.280 54.840 0.269 0.000 0.747 186 L CB -0.370 41.821 42.059 0.219 0.000 0.896 186 L HN 0.130 nan 8.230 nan 0.000 0.432 187 R N 0.685 121.263 120.500 0.129 0.000 2.062 187 R HA -0.154 4.187 4.340 0.001 0.000 0.231 187 R C 2.110 178.458 176.300 0.081 0.000 1.136 187 R CA 1.590 57.745 56.100 0.091 0.000 0.948 187 R CB -0.156 30.188 30.300 0.074 0.000 0.845 187 R HN 0.012 nan 8.270 nan 0.000 0.430 188 K N 0.386 120.834 120.400 0.081 0.000 2.148 188 K HA 0.029 4.349 4.320 0.001 0.000 0.204 188 K C 1.121 177.767 176.600 0.078 0.000 1.050 188 K CA 1.268 57.593 56.287 0.065 0.000 0.942 188 K CB -0.107 32.422 32.500 0.047 0.000 0.724 188 K HN 0.223 nan 8.250 nan 0.000 0.446 189 N N -0.293 118.480 118.700 0.121 0.000 2.370 189 N HA 0.103 4.844 4.740 0.001 0.000 0.198 189 N C 0.284 175.854 175.510 0.099 0.000 1.156 189 N CA 0.769 53.902 53.050 0.138 0.000 0.839 189 N CB 0.833 39.477 38.487 0.263 0.000 0.989 189 N HN 0.286 nan 8.380 nan 0.000 0.468 190 G N 0.629 109.475 108.800 0.077 0.000 2.137 190 G HA2 -0.319 3.641 3.960 0.001 0.000 0.237 190 G HA3 -0.319 3.641 3.960 0.001 0.000 0.237 190 G C 0.979 175.901 174.900 0.036 0.000 1.002 190 G CA -0.008 45.122 45.100 0.050 0.000 0.702 190 G HN 0.260 nan 8.290 nan 0.000 0.515 191 R N -0.495 120.029 120.500 0.040 0.000 2.317 191 R HA 0.480 4.821 4.340 0.001 0.000 0.208 191 R C 1.725 178.049 176.300 0.039 0.000 0.914 191 R CA 0.301 56.408 56.100 0.011 0.000 1.060 191 R CB 0.100 30.374 30.300 -0.044 0.000 1.015 191 R HN 0.492 nan 8.270 nan 0.000 0.498 192 L N 0.730 121.985 121.223 0.053 0.000 3.202 192 L HA 0.248 4.589 4.340 0.001 0.000 0.278 192 L C -0.002 176.892 176.870 0.039 0.000 1.268 192 L CA -0.324 54.552 54.840 0.059 0.000 1.034 192 L CB 0.425 42.530 42.059 0.076 0.000 1.407 192 L HN 0.077 nan 8.230 nan 0.000 0.581 193 T N -2.856 111.716 114.554 0.030 0.000 2.926 193 T HA 0.458 4.808 4.350 0.001 0.000 0.307 193 T C 1.332 176.042 174.700 0.017 0.000 1.059 193 T CA 0.563 62.677 62.100 0.023 0.000 1.122 193 T CB 1.929 70.809 68.868 0.019 0.000 0.972 193 T HN 0.464 nan 8.240 nan 0.000 0.545 194 G N 2.656 111.465 108.800 0.015 0.000 3.206 194 G HA2 -0.251 3.710 3.960 0.001 0.000 0.217 194 G HA3 -0.251 3.710 3.960 0.001 0.000 0.217 194 G C 0.254 175.160 174.900 0.010 0.000 1.350 194 G CA -0.093 45.013 45.100 0.010 0.000 0.836 194 G HN 0.988 nan 8.290 nan 0.000 0.548 195 I N 2.669 123.246 120.570 0.012 0.000 2.742 195 I HA 0.172 4.343 4.170 0.001 0.000 0.287 195 I C 0.965 177.089 176.117 0.011 0.000 1.186 195 I CA 0.296 61.601 61.300 0.009 0.000 1.417 195 I CB 0.567 38.574 38.000 0.011 0.000 1.377 195 I HN 0.187 nan 8.210 nan 0.000 0.556 196 K N 4.008 124.412 120.400 0.007 0.000 2.138 196 K HA 0.299 4.619 4.320 0.001 0.000 0.251 196 K C 0.221 176.826 176.600 0.009 0.000 1.015 196 K CA -0.263 56.029 56.287 0.008 0.000 0.917 196 K CB 0.955 33.458 32.500 0.005 0.000 1.021 196 K HN 0.542 nan 8.250 nan 0.000 0.485 201 G N 1.031 109.834 108.800 0.006 0.000 2.711 201 G HA2 0.607 4.568 3.960 0.001 0.000 0.186 201 G HA3 0.607 4.568 3.960 0.001 0.000 0.186 201 G C 0.908 175.811 174.900 0.005 0.000 1.635 201 G CA 0.173 45.276 45.100 0.005 0.000 1.065 201 G HN 2.045 nan 8.290 nan 0.000 0.545 202 A N -0.927 121.896 122.820 0.004 0.000 2.584 202 A HA 0.187 4.507 4.320 0.001 0.000 0.239 202 A C 1.518 179.106 177.584 0.007 0.000 1.043 202 A CA -0.039 52.001 52.037 0.005 0.000 0.756 202 A CB -0.037 18.965 19.000 0.004 0.000 0.963 202 A HN 0.538 nan 8.150 nan 0.000 0.511 203 L N 1.624 122.851 121.223 0.007 0.000 2.362 203 L HA -0.142 4.199 4.340 0.001 0.000 0.219 203 L C 1.759 178.636 176.870 0.011 0.000 1.134 203 L CA 1.246 56.092 54.840 0.009 0.000 0.807 203 L CB -0.335 41.729 42.059 0.009 0.000 0.927 203 L HN 0.969 nan 8.230 nan 0.000 0.447 204 N N -0.780 117.925 118.700 0.009 0.000 2.268 204 N HA 0.005 4.745 4.740 0.001 0.000 0.204 204 N C 0.451 175.966 175.510 0.009 0.000 1.124 204 N CA -0.131 52.925 53.050 0.010 0.000 0.838 204 N CB 0.046 38.538 38.487 0.008 0.000 0.994 204 N HN 0.053 nan 8.380 nan 0.000 0.489 205 I N 1.766 122.341 120.570 0.008 0.000 2.683 205 I HA -0.025 4.145 4.170 0.001 0.000 0.286 205 I C 0.111 176.233 176.117 0.008 0.000 1.175 205 I CA 0.498 61.802 61.300 0.006 0.000 1.429 205 I CB 0.381 38.383 38.000 0.004 0.000 1.371 205 I HN -0.014 nan 8.210 nan 0.000 0.569 206 K N 8.187 128.591 120.400 0.006 0.000 2.483 206 K HA 0.437 4.757 4.320 0.001 0.000 0.256 206 K C -2.477 174.119 176.600 -0.006 0.000 0.961 206 K CA -2.007 54.285 56.287 0.008 0.000 0.873 206 K CB 1.564 34.072 32.500 0.013 0.000 1.107 206 K HN 0.188 nan 8.250 nan 0.000 0.432 207 P HA 0.138 nan 4.420 nan 0.000 0.268 207 P C -0.053 177.203 177.300 -0.074 0.000 1.204 207 P CA -0.277 62.797 63.100 -0.044 0.000 0.768 207 P CB 0.431 32.099 31.700 -0.053 0.000 0.842 211 S N -0.760 114.881 115.700 -0.099 0.000 2.593 211 S HA 0.662 5.132 4.470 0.001 0.000 0.269 211 S C 0.710 175.266 174.600 -0.075 0.000 1.334 211 S CA 0.530 58.691 58.200 -0.066 0.000 1.015 211 S CB 1.233 64.371 63.200 -0.103 0.000 0.912 211 S HN 1.650 nan 8.310 nan 0.000 0.541 212 T N -1.984 112.541 114.554 -0.050 0.000 2.944 212 T HA 0.524 4.875 4.350 0.001 0.000 0.284 212 T C -2.285 172.378 174.700 -0.061 0.000 1.010 212 T CA -2.061 60.015 62.100 -0.041 0.000 1.025 212 T CB 0.801 69.651 68.868 -0.029 0.000 1.079 212 T HN 0.334 nan 8.240 nan 0.000 0.516 213 P HA -0.041 nan 4.420 nan 0.000 0.222 213 P C 0.976 178.228 177.300 -0.081 0.000 1.147 213 P CA 0.879 63.928 63.100 -0.084 0.000 0.790 213 P CB -0.068 31.596 31.700 -0.059 0.000 0.780 214 Q N -1.387 118.376 119.800 -0.062 0.000 2.451 214 Q HA 0.275 4.616 4.340 0.001 0.000 0.206 214 Q C 1.433 177.391 176.000 -0.070 0.000 0.947 214 Q CA 0.906 56.672 55.803 -0.062 0.000 0.937 214 Q CB -0.709 28.002 28.738 -0.045 0.000 1.025 214 Q HN 0.204 nan 8.270 nan 0.000 0.511 215 G N 0.446 109.204 108.800 -0.070 0.000 2.131 215 G HA2 -0.271 3.689 3.960 0.001 0.000 0.223 215 G HA3 -0.271 3.689 3.960 0.001 0.000 0.223 215 G C 0.285 175.159 174.900 -0.043 0.000 0.990 215 G CA 0.241 45.301 45.100 -0.066 0.000 0.671 215 G HN 0.475 nan 8.290 nan 0.000 0.521 216 T N -1.421 113.114 114.554 -0.031 0.000 2.897 216 T HA 0.772 5.123 4.350 0.001 0.000 0.278 216 T C 0.524 175.230 174.700 0.010 0.000 0.981 216 T CA -0.843 61.250 62.100 -0.012 0.000 0.973 216 T CB 2.089 70.952 68.868 -0.010 0.000 1.092 216 T HN 0.460 nan 8.240 nan 0.000 0.543 217 I N 1.178 121.770 120.570 0.036 0.000 2.392 217 I HA 0.502 4.673 4.170 0.001 0.000 0.295 217 I C 0.504 176.635 176.117 0.023 0.000 0.985 217 I CA -0.774 60.570 61.300 0.073 0.000 1.221 217 I CB 1.167 39.265 38.000 0.164 0.000 1.366 217 I HN 0.994 nan 8.210 nan 0.000 0.467 218 C N 3.023 122.316 119.300 -0.012 0.000 3.044 218 C HA 0.588 5.048 4.460 0.001 0.000 0.315 218 C C -0.366 174.578 174.990 -0.077 0.000 1.320 218 C CA -0.923 58.075 59.018 -0.033 0.000 1.582 218 C CB 1.462 29.184 27.740 -0.029 0.000 2.039 218 C HN 0.843 nan 8.230 nan 0.000 0.466 219 Q N 0.926 120.689 119.800 -0.062 0.000 2.274 219 Q HA 0.357 4.697 4.340 0.001 0.000 0.256 219 Q C 0.560 176.529 176.000 -0.052 0.000 0.927 219 Q CA -0.341 55.416 55.803 -0.076 0.000 0.939 219 Q CB 0.918 29.624 28.738 -0.054 0.000 1.201 219 Q HN 0.699 nan 8.270 nan 0.000 0.426 220 K N 2.185 122.554 120.400 -0.052 0.000 2.276 220 K HA 0.231 4.551 4.320 0.001 0.000 0.198 220 K C 0.148 176.741 176.600 -0.012 0.000 1.052 220 K CA 0.598 56.877 56.287 -0.014 0.000 0.984 220 K CB 0.677 33.195 32.500 0.029 0.000 0.836 220 K HN 0.572 nan 8.250 nan 0.000 0.490 221 E N -0.095 120.090 120.200 -0.024 0.000 2.388 221 E HA 0.236 4.587 4.350 0.001 0.000 0.269 221 E C -1.463 175.122 176.600 -0.026 0.000 1.172 221 E CA -0.348 56.041 56.400 -0.019 0.000 0.887 221 E CB 1.991 31.683 29.700 -0.013 0.000 1.544 221 E HN 0.051 nan 8.360 nan 0.000 0.451 222 K N -0.603 119.786 120.400 -0.019 0.000 2.607 222 K HA 0.894 5.214 4.320 0.001 0.000 0.287 222 K C -1.577 175.016 176.600 -0.011 0.000 0.996 222 K CA -0.879 55.398 56.287 -0.017 0.000 0.876 222 K CB 1.930 34.422 32.500 -0.014 0.000 1.496 222 K HN 0.519 nan 8.250 nan 0.000 0.415 223 A N 1.256 124.072 122.820 -0.008 0.000 2.612 223 A HA 0.568 4.888 4.320 0.001 0.000 0.293 223 A C -1.506 176.077 177.584 -0.002 0.000 1.075 223 A CA -1.049 50.985 52.037 -0.005 0.000 0.680 223 A CB 1.557 20.553 19.000 -0.006 0.000 1.279 223 A HN 0.653 nan 8.150 nan 0.000 0.411 224 R N 0.962 121.461 120.500 -0.001 0.000 2.248 224 R HA 0.494 4.834 4.340 0.001 0.000 0.328 224 R C 0.734 177.035 176.300 0.002 0.000 1.067 224 R CA 1.011 57.111 56.100 0.001 0.000 0.924 224 R CB 0.589 30.890 30.300 0.001 0.000 1.013 224 R HN 1.980 nan 8.270 nan 0.000 0.454 228 K N 1.064 121.462 120.400 -0.004 0.000 2.097 228 K HA 0.062 4.383 4.320 0.001 0.000 0.205 228 K C 1.921 178.517 176.600 -0.006 0.000 1.050 228 K CA 1.276 57.559 56.287 -0.006 0.000 0.938 228 K CB 0.021 32.518 32.500 -0.005 0.000 0.718 228 K HN 0.285 nan 8.250 nan 0.000 0.442 229 A N 1.339 124.157 122.820 -0.002 0.000 1.933 229 A HA -0.118 4.203 4.320 0.001 0.000 0.218 229 A C 2.056 179.639 177.584 -0.002 0.000 1.175 229 A CA 1.178 53.214 52.037 -0.002 0.000 0.628 229 A CB -0.544 18.458 19.000 0.005 0.000 0.814 229 A HN 0.150 nan 8.150 nan 0.000 0.444 230 L N -0.629 120.594 121.223 -0.000 0.000 2.093 230 L HA -0.135 4.205 4.340 0.001 0.000 0.208 230 L C 2.483 179.343 176.870 -0.016 0.000 1.085 230 L CA 0.850 55.688 54.840 -0.003 0.000 0.755 230 L CB -0.583 41.475 42.059 -0.001 0.000 0.904 230 L HN 0.236 nan 8.230 nan 0.000 0.435 231 V N -0.596 119.307 119.914 -0.018 0.000 2.295 231 V HA -0.204 3.916 4.120 0.001 0.000 0.246 231 V C 1.662 177.740 176.094 -0.026 0.000 1.049 231 V CA 1.385 63.671 62.300 -0.024 0.000 1.024 231 V CB -0.487 31.324 31.823 -0.020 0.000 0.648 231 V HN 0.352 nan 8.190 nan 0.000 0.447 235 D N 0.609 120.981 120.400 -0.047 0.000 2.117 235 D HA -0.115 4.525 4.640 0.001 0.000 0.197 235 D C 1.845 178.100 176.300 -0.074 0.000 0.987 235 D CA 1.824 55.802 54.000 -0.036 0.000 0.829 235 D CB -0.563 40.220 40.800 -0.029 0.000 0.961 235 D HN 0.490 nan 8.370 nan 0.000 0.460 236 C N 0.428 119.659 119.300 -0.115 0.000 2.429 236 C HA -0.086 4.374 4.460 0.001 0.000 0.277 236 C C 2.977 177.779 174.990 -0.314 0.000 1.262 236 C CA 0.229 59.161 59.018 -0.143 0.000 1.733 236 C CB -0.833 26.859 27.740 -0.080 0.000 2.010 236 C HN 0.171 nan 8.230 nan 0.000 0.483 237 V N 1.493 121.076 119.914 -0.551 0.000 2.295 237 V HA -0.225 3.895 4.120 0.001 0.000 0.246 237 V C 2.713 178.628 176.094 -0.299 0.000 1.049 237 V CA 2.293 64.194 62.300 -0.665 0.000 1.024 237 V CB -1.326 30.233 31.823 -0.439 0.000 0.648 237 V HN 0.607 nan 8.190 nan 0.000 0.447 238 A N -0.030 122.741 122.820 -0.083 0.000 1.933 238 A HA -0.055 4.266 4.320 0.001 0.000 0.218 238 A C 2.392 179.896 177.584 -0.134 0.000 1.175 238 A CA 1.874 53.888 52.037 -0.039 0.000 0.628 238 A CB -0.696 18.423 19.000 0.198 0.000 0.814 238 A HN 0.579 nan 8.150 nan 0.000 0.444 239 A N -0.407 122.347 122.820 -0.110 0.000 2.015 239 A HA -0.126 4.195 4.320 0.001 0.000 0.219 239 A C 1.619 179.125 177.584 -0.131 0.000 1.163 239 A CA 1.802 53.782 52.037 -0.096 0.000 0.646 239 A CB -0.298 18.662 19.000 -0.066 0.000 0.806 239 A HN 0.448 nan 8.150 nan 0.000 0.448 240 D N -1.369 118.921 120.400 -0.183 0.000 2.355 240 D HA 0.117 4.757 4.640 0.001 0.000 0.206 240 D C 0.628 176.773 176.300 -0.257 0.000 1.010 240 D CA 0.132 53.983 54.000 -0.248 0.000 0.875 240 D CB -0.019 40.560 40.800 -0.368 0.000 0.966 240 D HN 0.167 nan 8.370 nan 0.000 0.512 241 V N 1.921 121.657 119.914 -0.297 0.000 2.637 241 V HA 0.240 4.360 4.120 0.001 0.000 0.296 241 V C -0.106 175.857 176.094 -0.219 0.000 1.046 241 V CA -0.228 61.883 62.300 -0.315 0.000 1.066 241 V CB 1.189 32.620 31.823 -0.654 0.000 0.968 241 V HN 0.002 nan 8.190 nan 0.000 0.483 242 V N 2.715 122.556 119.914 -0.122 0.000 2.962 242 V HA 0.622 4.742 4.120 0.001 0.000 0.313 242 V C -0.031 176.036 176.094 -0.045 0.000 1.099 242 V CA -0.780 61.476 62.300 -0.074 0.000 0.971 242 V CB 1.407 33.210 31.823 -0.033 0.000 1.028 242 V HN 0.973 nan 8.190 nan 0.000 0.430 243 N N 1.083 119.766 118.700 -0.029 0.000 2.725 243 N HA -0.214 4.527 4.740 0.001 0.000 0.251 243 N C 1.149 176.663 175.510 0.007 0.000 1.031 243 N CA 0.664 53.712 53.050 -0.003 0.000 0.720 243 N CB -0.735 37.759 38.487 0.011 0.000 0.930 243 N HN 1.232 nan 8.380 nan 0.000 0.543 244 A N -0.096 122.717 122.820 -0.011 0.000 2.019 244 A HA 0.008 4.329 4.320 0.001 0.000 0.219 244 A C 2.399 180.034 177.584 0.085 0.000 1.164 244 A CA 1.711 53.762 52.037 0.023 0.000 0.644 244 A CB -0.585 18.425 19.000 0.016 0.000 0.805 244 A HN 0.612 nan 8.150 nan 0.000 0.449 245 G N -0.424 108.417 108.800 0.068 0.000 2.470 245 G HA2 -0.171 3.789 3.960 0.001 0.000 0.220 245 G HA3 -0.171 3.789 3.960 0.001 0.000 0.220 245 G C 0.832 175.761 174.900 0.048 0.000 1.121 245 G CA 1.049 46.187 45.100 0.062 0.000 0.766 245 G HN 0.493 nan 8.290 nan 0.000 0.553 246 D N 0.069 120.494 120.400 0.042 0.000 2.340 246 D HA 0.115 4.756 4.640 0.001 0.000 0.220 246 D C 0.820 177.142 176.300 0.037 0.000 1.039 246 D CA 0.558 54.576 54.000 0.031 0.000 0.866 246 D CB 0.434 41.249 40.800 0.026 0.000 0.913 246 D HN 0.328 nan 8.370 nan 0.000 0.523 247 K N 0.287 120.725 120.400 0.063 0.000 2.328 247 K HA 0.543 4.863 4.320 0.001 0.000 0.246 247 K C -0.247 176.407 176.600 0.091 0.000 0.955 247 K CA -0.749 55.588 56.287 0.083 0.000 0.817 247 K CB 2.737 35.312 32.500 0.125 0.000 1.208 247 K HN -0.188 nan 8.250 nan 0.000 0.432 248 I N 2.755 123.379 120.570 0.089 0.000 2.353 248 I HA 0.274 4.444 4.170 0.001 0.000 0.293 248 I C -0.447 175.724 176.117 0.091 0.000 0.992 248 I CA -0.918 60.445 61.300 0.104 0.000 1.268 248 I CB 1.137 39.218 38.000 0.136 0.000 1.387 248 I HN 0.358 nan 8.210 nan 0.000 0.478 249 L N 6.464 127.714 121.223 0.044 0.000 2.309 249 L HA 0.781 5.122 4.340 0.001 0.000 0.282 249 L C -0.299 176.410 176.870 -0.268 0.000 1.036 249 L CA -0.087 54.748 54.840 -0.007 0.000 0.806 249 L CB 1.265 43.369 42.059 0.076 0.000 1.220 249 L HN 0.742 nan 8.230 nan 0.000 0.429 250 A N 6.162 128.787 122.820 -0.325 0.000 2.365 250 A HA 0.814 5.135 4.320 0.001 0.000 0.318 250 A C -1.050 176.359 177.584 -0.291 0.000 1.091 250 A CA -0.534 51.098 52.037 -0.674 0.000 0.763 250 A CB 1.076 19.656 19.000 -0.700 0.000 1.248 250 A HN 0.671 nan 8.150 nan 0.000 0.442 251 I N 1.535 121.947 120.570 -0.263 0.000 2.447 251 I HA 0.574 4.745 4.170 0.001 0.000 0.287 251 I C 0.268 176.409 176.117 0.041 0.000 1.023 251 I CA -0.368 60.904 61.300 -0.047 0.000 1.083 251 I CB 2.103 40.098 38.000 -0.008 0.000 1.245 251 I HN 0.725 nan 8.210 nan 0.000 0.434 252 A N 6.079 128.943 122.820 0.074 0.000 2.337 252 A HA 0.796 5.117 4.320 0.001 0.000 0.329 252 A C -0.875 176.779 177.584 0.117 0.000 1.146 252 A CA -0.409 51.677 52.037 0.082 0.000 0.800 252 A CB 0.755 19.780 19.000 0.042 0.000 1.220 252 A HN 0.841 nan 8.150 nan 0.000 0.472 253 H N -0.699 118.397 119.070 0.042 0.000 2.768 253 H HA 0.538 5.094 4.556 0.001 0.000 0.371 253 H C -1.571 173.775 175.328 0.030 0.000 1.151 253 H CA -0.834 55.237 56.048 0.037 0.000 1.165 253 H CB 1.180 30.963 29.762 0.034 0.000 1.722 253 H HN 0.627 nan 8.280 nan 0.000 0.543 254 C N 4.853 124.174 119.300 0.035 0.000 2.206 254 C HA 0.241 4.702 4.460 0.001 0.000 0.324 254 C C 0.740 175.787 174.990 0.096 0.000 1.120 254 C CA -0.040 58.970 59.018 -0.013 0.000 1.546 254 C CB -2.339 25.405 27.740 0.006 0.000 2.023 254 C HN 1.042 nan 8.230 nan 0.000 0.448 255 N N 2.881 121.659 118.700 0.129 0.000 2.758 255 N HA -0.191 4.549 4.740 0.001 0.000 0.248 255 N C -0.307 175.317 175.510 0.190 0.000 1.076 255 N CA 1.225 54.370 53.050 0.158 0.000 0.696 255 N CB -1.500 37.028 38.487 0.069 0.000 0.979 255 N HN 1.051 nan 8.380 nan 0.000 0.550 256 C N -2.280 117.217 119.300 0.328 0.000 3.319 256 C HA 0.426 4.886 4.460 0.001 0.000 0.200 256 C C 1.419 176.271 174.990 -0.230 0.000 1.332 256 C CA -0.618 58.444 59.018 0.073 0.000 1.170 256 C CB -0.077 27.709 27.740 0.077 0.000 1.855 256 C HN 0.487 nan 8.230 nan 0.000 0.593 257 E N 1.195 121.153 120.200 -0.403 0.000 2.118 257 E HA -0.195 4.155 4.350 0.001 0.000 0.195 257 E C 1.809 178.212 176.600 -0.328 0.000 0.992 257 E CA 1.589 57.580 56.400 -0.681 0.000 0.804 257 E CB 0.208 29.721 29.700 -0.311 0.000 0.741 257 E HN 0.720 nan 8.360 nan 0.000 0.458 258 E N 0.330 120.428 120.200 -0.170 0.000 2.107 258 E HA -0.169 4.181 4.350 0.001 0.000 0.191 258 E C 2.042 178.589 176.600 -0.088 0.000 0.982 258 E CA 0.571 56.910 56.400 -0.102 0.000 0.809 258 E CB -0.241 29.424 29.700 -0.059 0.000 0.756 258 E HN 0.243 nan 8.360 nan 0.000 0.459 259 R N 0.682 121.132 120.500 -0.082 0.000 2.091 259 R HA -0.122 4.219 4.340 0.001 0.000 0.238 259 R C 2.189 178.456 176.300 -0.056 0.000 1.136 259 R CA 1.412 57.483 56.100 -0.049 0.000 0.959 259 R CB -0.157 30.133 30.300 -0.016 0.000 0.856 259 R HN 0.116 nan 8.270 nan 0.000 0.437 260 A N 1.265 124.020 122.820 -0.109 0.000 1.883 260 A HA -0.202 4.118 4.320 0.001 0.000 0.217 260 A C 2.005 179.549 177.584 -0.066 0.000 1.186 260 A CA 1.756 53.746 52.037 -0.079 0.000 0.624 260 A CB -0.398 18.514 19.000 -0.147 0.000 0.822 260 A HN 0.360 nan 8.150 nan 0.000 0.444 261 K N -0.880 119.467 120.400 -0.087 0.000 2.097 261 K HA -0.183 4.137 4.320 0.001 0.000 0.206 261 K C 2.110 178.679 176.600 -0.052 0.000 1.049 261 K CA 1.512 57.763 56.287 -0.061 0.000 0.933 261 K CB -0.073 32.391 32.500 -0.060 0.000 0.717 261 K HN 0.534 nan 8.250 nan 0.000 0.442 262 E N 0.975 121.145 120.200 -0.050 0.000 2.072 262 E HA -0.126 4.224 4.350 0.001 0.000 0.191 262 E C 1.755 178.327 176.600 -0.046 0.000 0.985 262 E CA 1.009 57.383 56.400 -0.043 0.000 0.801 262 E CB -0.089 29.590 29.700 -0.035 0.000 0.750 262 E HN -0.016 nan 8.360 nan 0.000 0.452 263 V N 1.012 120.903 119.914 -0.039 0.000 2.343 263 V HA -0.278 3.842 4.120 0.001 0.000 0.247 263 V C 2.621 178.677 176.094 -0.064 0.000 1.051 263 V CA 2.246 64.522 62.300 -0.040 0.000 1.036 263 V CB -0.674 31.141 31.823 -0.014 0.000 0.654 263 V HN 0.420 nan 8.190 nan 0.000 0.451 264 Q N 0.037 119.800 119.800 -0.062 0.000 2.084 264 Q HA -0.267 4.074 4.340 0.001 0.000 0.202 264 Q C 2.494 178.430 176.000 -0.107 0.000 0.978 264 Q CA 2.006 57.761 55.803 -0.081 0.000 0.844 264 Q CB -0.124 28.580 28.738 -0.057 0.000 0.898 264 Q HN 0.582 nan 8.270 nan 0.000 0.426 265 R N 0.006 120.455 120.500 -0.085 0.000 2.066 265 R HA -0.124 4.216 4.340 0.001 0.000 0.232 265 R C 2.353 178.588 176.300 -0.108 0.000 1.131 265 R CA 1.295 57.343 56.100 -0.087 0.000 0.955 265 R CB -0.263 30.000 30.300 -0.062 0.000 0.851 265 R HN 0.320 nan 8.270 nan 0.000 0.432 266 L N 0.736 121.899 121.223 -0.099 0.000 2.042 266 L HA -0.212 4.128 4.340 0.001 0.000 0.210 266 L C 2.456 179.225 176.870 -0.167 0.000 1.076 266 L CA 1.203 55.980 54.840 -0.105 0.000 0.749 266 L CB -0.387 41.626 42.059 -0.076 0.000 0.893 266 L HN 0.264 nan 8.230 nan 0.000 0.432 267 L N -0.300 120.789 121.223 -0.224 0.000 2.056 267 L HA -0.214 4.127 4.340 0.001 0.000 0.207 267 L C 2.652 179.139 176.870 -0.637 0.000 1.078 267 L CA 1.259 55.835 54.840 -0.439 0.000 0.749 267 L CB -0.442 41.377 42.059 -0.399 0.000 0.901 267 L HN 0.213 nan 8.230 nan 0.000 0.433 268 K N 0.424 120.585 120.400 -0.399 0.000 2.209 268 K HA -0.186 4.135 4.320 0.001 0.000 0.204 268 K C 1.824 178.283 176.600 -0.234 0.000 1.048 268 K CA 1.202 57.297 56.287 -0.319 0.000 0.940 268 K CB 0.097 32.485 32.500 -0.186 0.000 0.729 268 K HN 0.356 nan 8.250 nan 0.000 0.451 269 E N -0.272 119.814 120.200 -0.189 0.000 2.204 269 E HA -0.148 4.202 4.350 0.001 0.000 0.194 269 E C 1.835 178.372 176.600 -0.105 0.000 0.989 269 E CA 0.852 57.180 56.400 -0.120 0.000 0.824 269 E CB 0.170 29.817 29.700 -0.088 0.000 0.756 269 E HN 0.287 nan 8.360 nan 0.000 0.477 270 R N -0.487 119.915 120.500 -0.163 0.000 2.206 270 R HA 0.136 4.477 4.340 0.001 0.000 0.198 270 R C 0.051 176.419 176.300 0.113 0.000 0.986 270 R CA 0.379 56.460 56.100 -0.031 0.000 1.029 270 R CB 0.417 30.739 30.300 0.036 0.000 0.966 270 R HN 0.051 nan 8.270 nan 0.000 0.487 271 F N -2.967 116.966 119.950 -0.028 0.000 2.744 271 F HA 0.671 5.198 4.527 0.000 0.000 0.311 271 F C -1.665 174.126 175.800 -0.014 0.000 1.144 271 F CA -2.005 55.982 58.000 -0.021 0.000 0.938 271 F CB 0.858 39.844 39.000 -0.023 0.000 1.292 271 F HN -0.259 nan 8.300 nan 0.000 0.444 272 A N 1.807 124.753 122.820 0.211 0.000 2.290 272 A HA 0.818 5.139 4.320 0.001 0.000 0.310 272 A C -0.448 177.255 177.584 0.199 0.000 1.202 272 A CA -0.275 51.828 52.037 0.112 0.000 0.837 272 A CB 0.762 19.805 19.000 0.071 0.000 1.139 272 A HN 1.676 nan 8.150 nan 0.000 0.509 273 V N 0.875 120.875 119.914 0.143 0.000 3.103 273 V HA 0.527 4.647 4.120 0.001 0.000 0.318 273 V C 1.270 177.418 176.094 0.090 0.000 1.114 273 V CA -0.586 61.809 62.300 0.158 0.000 1.020 273 V CB 1.492 33.419 31.823 0.174 0.000 1.085 273 V HN 0.974 nan 8.190 nan 0.000 0.446 274 K N 0.615 121.065 120.400 0.082 0.000 2.057 274 K HA 0.034 4.355 4.320 0.001 0.000 0.206 274 K C 0.662 177.296 176.600 0.057 0.000 1.050 274 K CA 1.724 58.045 56.287 0.058 0.000 0.935 274 K CB 0.013 32.543 32.500 0.049 0.000 0.715 274 K HN 1.128 nan 8.250 nan 0.000 0.439 275 S N -1.327 114.416 115.700 0.073 0.000 2.615 275 S HA 0.372 4.842 4.470 0.001 0.000 0.268 275 S C -1.085 173.571 174.600 0.093 0.000 1.146 275 S CA -0.698 57.550 58.200 0.079 0.000 0.818 275 S CB 1.599 64.854 63.200 0.092 0.000 1.111 275 S HN 0.265 nan 8.310 nan 0.000 0.465 276 S N 0.137 115.896 115.700 0.099 0.000 2.607 276 S HA 0.944 5.414 4.470 0.001 0.000 0.273 276 S C -1.081 173.624 174.600 0.177 0.000 1.148 276 S CA -0.914 57.322 58.200 0.062 0.000 0.833 276 S CB 1.267 64.457 63.200 -0.017 0.000 1.130 276 S HN 1.979 nan 8.310 nan 0.000 0.470 277 F N -1.071 118.902 119.950 0.039 0.000 2.662 277 F HA 0.851 5.378 4.527 0.001 0.000 0.312 277 F C -1.749 174.084 175.800 0.056 0.000 1.113 277 F CA -1.435 56.588 58.000 0.038 0.000 0.951 277 F CB 0.860 39.878 39.000 0.030 0.000 1.344 277 F HN 0.598 nan 8.300 nan 0.000 0.462 278 I N 2.930 123.679 120.570 0.298 0.000 2.509 278 I HA 0.705 4.875 4.170 0.001 0.000 0.293 278 I C -0.849 175.465 176.117 0.328 0.000 1.020 278 I CA -1.302 60.134 61.300 0.228 0.000 1.088 278 I CB 2.156 40.254 38.000 0.163 0.000 1.267 278 I HN 0.742 nan 8.210 nan 0.000 0.430 279 V N 0.899 120.985 119.914 0.286 0.000 3.078 279 V HA 0.550 4.670 4.120 0.001 0.000 0.311 279 V C -0.764 175.335 176.094 0.008 0.000 1.138 279 V CA -0.947 61.470 62.300 0.195 0.000 1.007 279 V CB 2.115 34.067 31.823 0.215 0.000 1.045 279 V HN 0.536 nan 8.190 nan 0.000 0.432 280 D N 2.597 122.937 120.400 -0.101 0.000 2.345 280 D HA 0.294 4.935 4.640 0.001 0.000 0.247 280 D C 0.509 176.699 176.300 -0.183 0.000 1.108 280 D CA 0.311 54.121 54.000 -0.317 0.000 0.894 280 D CB 1.736 42.424 40.800 -0.187 0.000 1.203 280 D HN 0.965 nan 8.370 nan 0.000 0.430 281 T N -0.700 113.725 114.554 -0.215 0.000 2.940 281 T HA 0.180 4.530 4.350 0.001 0.000 0.309 281 T C 0.853 175.496 174.700 -0.096 0.000 1.056 281 T CA -0.905 61.127 62.100 -0.112 0.000 1.137 281 T CB 0.716 69.528 68.868 -0.094 0.000 0.976 281 T HN 0.342 nan 8.240 nan 0.000 0.547 282 S N 2.302 117.954 115.700 -0.080 0.000 2.606 282 S HA 0.363 4.833 4.470 0.001 0.000 0.257 282 S C 1.868 176.407 174.600 -0.101 0.000 1.327 282 S CA -0.379 57.755 58.200 -0.111 0.000 0.984 282 S CB 0.040 63.160 63.200 -0.133 0.000 0.941 282 S HN 1.017 nan 8.310 nan 0.000 0.576 283 G N 0.441 109.168 108.800 -0.121 0.000 2.491 283 G HA2 -0.153 3.807 3.960 0.001 0.000 0.218 283 G HA3 -0.153 3.807 3.960 0.001 0.000 0.218 283 G C 1.273 176.148 174.900 -0.042 0.000 1.180 283 G CA 1.002 46.044 45.100 -0.097 0.000 0.774 283 G HN 0.639 nan 8.290 nan 0.000 0.562 284 I N 1.317 121.876 120.570 -0.017 0.000 2.226 284 I HA -0.103 4.068 4.170 0.001 0.000 0.245 284 I C 2.939 179.124 176.117 0.113 0.000 1.100 284 I CA 1.202 62.548 61.300 0.077 0.000 1.374 284 I CB -1.138 36.912 38.000 0.083 0.000 1.057 284 I HN 0.114 nan 8.210 nan 0.000 0.413 285 S N 0.509 116.229 115.700 0.034 0.000 2.368 285 S HA -0.164 4.306 4.470 0.001 0.000 0.225 285 S C 2.053 176.659 174.600 0.011 0.000 1.030 285 S CA 1.909 60.121 58.200 0.020 0.000 0.999 285 S CB -0.346 62.842 63.200 -0.021 0.000 0.844 285 S HN 0.481 nan 8.310 nan 0.000 0.459 286 T N 2.111 116.652 114.554 -0.022 0.000 2.684 286 T HA -0.078 4.272 4.350 0.001 0.000 0.267 286 T C 1.936 176.610 174.700 -0.044 0.000 1.036 286 T CA 1.303 63.382 62.100 -0.036 0.000 1.148 286 T CB -0.473 68.362 68.868 -0.056 0.000 0.863 286 T HN 0.180 nan 8.240 nan 0.000 0.436 287 V N 0.093 119.966 119.914 -0.069 0.000 2.332 287 V HA -0.188 3.932 4.120 0.001 0.000 0.248 287 V C 2.055 177.963 176.094 -0.311 0.000 1.055 287 V CA 1.713 63.894 62.300 -0.199 0.000 1.038 287 V CB -0.652 31.004 31.823 -0.278 0.000 0.651 287 V HN 0.540 nan 8.190 nan 0.000 0.450 288 Y N -0.384 119.899 120.300 -0.029 0.000 2.448 288 Y HA 0.258 4.808 4.550 0.001 0.000 0.289 288 Y C 2.335 178.206 175.900 -0.049 0.000 1.114 288 Y CA 0.757 58.833 58.100 -0.040 0.000 1.235 288 Y CB -0.481 37.938 38.460 -0.068 0.000 1.045 288 Y HN 0.160 nan 8.280 nan 0.000 0.554 289 A N -0.207 122.646 122.820 0.056 0.000 1.935 289 A HA 0.058 4.378 4.320 0.001 0.000 0.214 289 A C 0.489 178.100 177.584 0.046 0.000 1.178 289 A CA 0.895 52.949 52.037 0.028 0.000 0.640 289 A CB -0.688 18.313 19.000 0.001 0.000 0.825 289 A HN 0.594 nan 8.150 nan 0.000 0.447 290 N N -1.487 117.224 118.700 0.018 0.000 5.901 290 N HA -0.145 4.595 4.740 0.001 0.000 0.387 290 N C -0.908 174.618 175.510 0.028 0.000 1.106 290 N CA 0.716 53.775 53.050 0.015 0.000 2.316 290 N CB -0.429 38.072 38.487 0.023 0.000 0.641 290 N HN 0.459 nan 8.380 nan 0.000 0.638 291 D N 0.315 120.730 120.400 0.024 0.000 2.531 291 D HA 0.275 4.915 4.640 0.001 0.000 0.239 291 D C 1.341 177.670 176.300 0.048 0.000 1.144 291 D CA 2.323 56.343 54.000 0.033 0.000 0.869 291 D CB -0.153 40.663 40.800 0.027 0.000 1.160 291 D HN 0.818 nan 8.370 nan 0.000 0.484 292 G N 2.255 111.092 108.800 0.063 0.000 2.176 292 G HA2 -0.148 3.812 3.960 0.001 0.000 0.253 292 G HA3 -0.148 3.812 3.960 0.001 0.000 0.253 292 G C 0.665 175.618 174.900 0.087 0.000 0.979 292 G CA 0.211 45.354 45.100 0.072 0.000 0.641 292 G HN 0.873 nan 8.290 nan 0.000 0.530 293 G N -0.395 108.460 108.800 0.092 0.000 2.503 293 G HA2 0.577 4.538 3.960 0.001 0.000 0.257 293 G HA3 0.577 4.538 3.960 0.001 0.000 0.257 293 G C -0.285 174.692 174.900 0.128 0.000 1.214 293 G CA -0.344 44.823 45.100 0.112 0.000 0.839 293 G HN 0.457 nan 8.290 nan 0.000 0.559 294 I N 1.259 121.920 120.570 0.151 0.000 2.533 294 I HA 0.398 4.569 4.170 0.001 0.000 0.290 294 I C -0.529 175.701 176.117 0.188 0.000 1.056 294 I CA -0.526 60.866 61.300 0.154 0.000 1.057 294 I CB 1.854 39.932 38.000 0.129 0.000 1.240 294 I HN 0.294 nan 8.210 nan 0.000 0.423 295 I N 6.104 126.768 120.570 0.155 0.000 2.465 295 I HA 0.539 4.710 4.170 0.001 0.000 0.291 295 I C -0.579 175.629 176.117 0.152 0.000 1.014 295 I CA -0.846 60.558 61.300 0.173 0.000 1.093 295 I CB 2.413 40.459 38.000 0.078 0.000 1.267 295 I HN 0.102 nan 8.210 nan 0.000 0.431 296 V N 6.580 126.618 119.914 0.207 0.000 2.656 296 V HA 0.583 4.704 4.120 0.001 0.000 0.307 296 V C -0.440 175.803 176.094 0.248 0.000 1.051 296 V CA -0.684 61.724 62.300 0.180 0.000 0.893 296 V CB 2.308 34.229 31.823 0.163 0.000 0.999 296 V HN 0.416 nan 8.190 nan 0.000 0.426 297 V N 4.687 124.699 119.914 0.164 0.000 2.709 297 V HA 0.789 4.910 4.120 0.001 0.000 0.308 297 V C -0.472 175.718 176.094 0.159 0.000 1.062 297 V CA -0.487 61.919 62.300 0.178 0.000 0.901 297 V CB 2.096 33.984 31.823 0.109 0.000 1.003 297 V HN 0.674 nan 8.190 nan 0.000 0.425 298 V N 0.000 120.035 119.914 0.202 0.000 2.409 298 V HA 0.000 4.120 4.120 0.001 0.000 0.244 298 V CA 0.000 62.409 62.300 0.181 0.000 1.235 298 V CB 0.000 31.925 31.823 0.170 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556