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 3g3l_1_A DATA FIRST_RESID 41 DATA SEQUENCE PAEAKYYIAG TITDATTGQE LTTAKVTLGD KSVTSSFNEQ VNYKAEGYAL DATA SEQUENCE VVSADGYYPV KRQVYLNQVS DGQTSVATVN VALVSVEAAV IPPVVPPTDP DATA SEQUENCE ETDINEGEAT KVADKAVEVA KPSESTVTDX LAGTTATPEE KKALDETLEX DATA SEQUENCE AGGXKVGETT PEVLADGSIL AITPVKFTNP IQDAPAXVPY FYNEGCELTG DATA SEQUENCE DVKEVAAPVX XXXXAVAADI QKAFLSNAAK ALNXNAGFVQ KIGYTRISVL DATA SEQUENCE NGYSILGYTI KGQLVSKKLT FLISGKYYEG IVSYQKSVXI YPNYYS 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 41 P HA 0.000 nan 4.420 nan 0.000 0.216 41 P C 0.000 177.270 177.300 -0.050 0.000 1.155 41 P CA 0.000 63.042 63.100 -0.096 0.000 0.800 41 P CB 0.000 31.619 31.700 -0.134 0.000 0.726 42 A N 1.664 124.466 122.820 -0.030 0.000 2.445 42 A HA 0.466 4.786 4.320 0.001 0.000 0.242 42 A C 0.652 178.221 177.584 -0.024 0.000 1.075 42 A CA -0.143 51.886 52.037 -0.013 0.000 0.777 42 A CB 0.044 19.047 19.000 0.005 0.000 1.013 42 A HN 0.655 nan 8.150 nan 0.000 0.493 43 E N 1.443 121.632 120.200 -0.018 0.000 2.408 43 E HA 0.446 4.796 4.350 0.001 0.000 0.259 43 E C 0.273 176.840 176.600 -0.056 0.000 1.110 43 E CA -0.244 56.143 56.400 -0.020 0.000 0.929 43 E CB 0.518 30.224 29.700 0.009 0.000 0.971 43 E HN 0.783 nan 8.360 nan 0.000 0.438 44 A N 2.576 125.348 122.820 -0.081 0.000 2.566 44 A HA 0.010 4.330 4.320 0.001 0.000 0.245 44 A C -0.187 177.206 177.584 -0.317 0.000 1.056 44 A CA 0.189 52.086 52.037 -0.234 0.000 0.757 44 A CB -0.050 18.813 19.000 -0.228 0.000 0.979 44 A HN 0.533 nan 8.150 nan 0.000 0.508 45 K N 1.456 121.618 120.400 -0.396 0.000 2.156 45 K HA 0.517 4.837 4.320 0.001 0.000 0.271 45 K C -1.567 174.688 176.600 -0.575 0.000 0.995 45 K CA -0.091 56.005 56.287 -0.317 0.000 0.890 45 K CB 1.315 33.768 32.500 -0.079 0.000 1.073 45 K HN 0.669 nan 8.250 nan 0.000 0.454 46 Y N 1.281 121.464 120.300 -0.196 0.000 2.409 46 Y HA 0.389 4.939 4.550 0.000 0.000 0.343 46 Y C -0.779 174.885 175.900 -0.395 0.000 0.973 46 Y CA -0.772 57.245 58.100 -0.138 0.000 1.064 46 Y CB 1.381 39.830 38.460 -0.018 0.000 1.207 46 Y HN 0.431 nan 8.280 nan 0.000 0.452 47 Y N 2.172 122.527 120.300 0.091 0.000 2.553 47 Y HA 0.673 5.224 4.550 0.001 0.000 0.347 47 Y C -0.724 175.185 175.900 0.015 0.000 1.019 47 Y CA -1.298 56.819 58.100 0.029 0.000 1.032 47 Y CB 1.986 40.449 38.460 0.005 0.000 1.284 47 Y HN 0.349 nan 8.280 nan 0.000 0.466 48 I N 2.462 123.134 120.570 0.170 0.000 2.410 48 I HA 0.717 4.887 4.170 0.001 0.000 0.286 48 I C -0.703 175.542 176.117 0.214 0.000 1.009 48 I CA -0.685 60.701 61.300 0.143 0.000 1.111 48 I CB 1.341 39.393 38.000 0.087 0.000 1.262 48 I HN 0.685 nan 8.210 nan 0.000 0.443 49 A N 4.610 127.462 122.820 0.052 0.000 2.386 49 A HA 1.019 5.339 4.320 0.001 0.000 0.311 49 A C -0.250 177.116 177.584 -0.363 0.000 1.068 49 A CA -0.458 51.503 52.037 -0.127 0.000 0.743 49 A CB 1.872 20.807 19.000 -0.107 0.000 1.258 49 A HN 0.864 nan 8.150 nan 0.000 0.429 50 G N -0.484 107.789 108.800 -0.877 0.000 2.342 50 G HA2 0.602 4.562 3.960 0.001 0.000 0.297 50 G HA3 0.602 4.562 3.960 0.001 0.000 0.297 50 G C -1.194 173.188 174.900 -0.863 0.000 1.313 50 G CA -0.055 44.585 45.100 -0.768 0.000 0.830 50 G HN 1.022 nan 8.290 nan 0.000 0.506 51 T N 0.686 115.049 114.554 -0.318 0.000 2.912 51 T HA 0.548 4.899 4.350 0.001 0.000 0.299 51 T C -0.658 174.069 174.700 0.044 0.000 1.052 51 T CA -0.495 61.534 62.100 -0.118 0.000 0.996 51 T CB 1.583 70.415 68.868 -0.060 0.000 1.070 51 T HN 0.472 nan 8.240 nan 0.000 0.465 52 I N 4.148 124.775 120.570 0.095 0.000 2.315 52 I HA 0.431 4.601 4.170 0.001 0.000 0.291 52 I C 0.968 177.087 176.117 0.004 0.000 1.006 52 I CA -0.474 60.869 61.300 0.072 0.000 1.265 52 I CB 0.416 38.462 38.000 0.077 0.000 1.387 52 I HN 0.847 nan 8.210 nan 0.000 0.475 53 T N 1.318 115.863 114.554 -0.014 0.000 2.907 53 T HA 0.395 4.745 4.350 0.001 0.000 0.290 53 T C -0.481 174.179 174.700 -0.067 0.000 1.066 53 T CA -0.895 61.188 62.100 -0.029 0.000 1.012 53 T CB 2.550 71.422 68.868 0.007 0.000 1.184 53 T HN 0.469 nan 8.240 nan 0.000 0.522 54 D N 0.150 120.525 120.400 -0.041 0.000 2.312 54 D HA 0.338 4.978 4.640 0.001 0.000 0.252 54 D C 1.352 177.697 176.300 0.076 0.000 1.150 54 D CA -0.206 53.808 54.000 0.023 0.000 0.870 54 D CB 1.587 42.451 40.800 0.107 0.000 1.153 54 D HN 0.710 nan 8.370 nan 0.000 0.457 55 A N 3.437 126.324 122.820 0.111 0.000 2.024 55 A HA -0.151 4.169 4.320 0.001 0.000 0.220 55 A C 1.966 179.597 177.584 0.078 0.000 1.164 55 A CA 1.633 53.724 52.037 0.091 0.000 0.643 55 A CB -0.157 18.906 19.000 0.105 0.000 0.806 55 A HN 0.660 nan 8.150 nan 0.000 0.451 56 T N -0.889 113.722 114.554 0.095 0.000 2.901 56 T HA -0.047 4.304 4.350 0.001 0.000 0.252 56 T C 2.160 176.892 174.700 0.053 0.000 1.035 56 T CA 1.807 63.946 62.100 0.065 0.000 1.142 56 T CB -0.350 68.556 68.868 0.064 0.000 0.869 56 T HN 0.758 nan 8.240 nan 0.000 0.442 57 T N -1.135 113.458 114.554 0.065 0.000 3.057 57 T HA 0.356 4.706 4.350 0.001 0.000 0.254 57 T C 1.954 176.678 174.700 0.041 0.000 1.094 57 T CA 0.993 63.122 62.100 0.049 0.000 1.088 57 T CB -0.202 68.697 68.868 0.053 0.000 0.934 57 T HN 0.517 nan 8.240 nan 0.000 0.497 58 G N 1.260 110.087 108.800 0.045 0.000 2.189 58 G HA2 -0.276 3.685 3.960 0.001 0.000 0.267 58 G HA3 -0.276 3.685 3.960 0.001 0.000 0.267 58 G C -0.035 174.882 174.900 0.028 0.000 0.975 58 G CA 0.330 45.453 45.100 0.037 0.000 0.644 58 G HN 0.697 nan 8.290 nan 0.000 0.537 59 Q N 0.330 120.147 119.800 0.027 0.000 2.340 59 Q HA 0.381 4.722 4.340 0.001 0.000 0.249 59 Q C 0.385 176.389 176.000 0.007 0.000 0.957 59 Q CA -0.303 55.511 55.803 0.019 0.000 0.882 59 Q CB 1.014 29.767 28.738 0.025 0.000 1.235 59 Q HN 0.538 nan 8.270 nan 0.000 0.439 60 E N 1.882 122.084 120.200 0.003 0.000 2.376 60 E HA -0.000 4.350 4.350 0.001 0.000 0.266 60 E C -0.861 175.730 176.600 -0.016 0.000 1.009 60 E CA -0.101 56.296 56.400 -0.005 0.000 0.902 60 E CB 0.478 30.179 29.700 0.001 0.000 0.972 60 E HN 0.434 nan 8.360 nan 0.000 0.439 61 L N 5.682 126.880 121.223 -0.043 0.000 2.389 61 L HA 0.077 4.417 4.340 0.001 0.000 0.265 61 L C 1.608 178.458 176.870 -0.033 0.000 1.167 61 L CA -0.195 54.602 54.840 -0.072 0.000 1.045 61 L CB 0.120 42.063 42.059 -0.194 0.000 1.351 61 L HN 0.746 nan 8.230 nan 0.000 0.419 62 T N -4.038 110.512 114.554 -0.007 0.000 2.977 62 T HA -0.151 4.199 4.350 0.001 0.000 0.271 62 T C 1.549 176.255 174.700 0.009 0.000 1.105 62 T CA 1.365 63.470 62.100 0.008 0.000 1.116 62 T CB -0.362 68.514 68.868 0.013 0.000 0.878 62 T HN 0.596 nan 8.240 nan 0.000 0.509 63 T N -0.828 113.728 114.554 0.003 0.000 3.107 63 T HA 0.607 4.957 4.350 0.001 0.000 0.249 63 T C 0.845 175.545 174.700 -0.001 0.000 1.096 63 T CA -0.068 62.037 62.100 0.008 0.000 1.012 63 T CB -0.313 68.567 68.868 0.019 0.000 0.977 63 T HN 0.580 nan 8.240 nan 0.000 0.527 64 A N 1.689 124.497 122.820 -0.019 0.000 2.498 64 A HA 0.377 4.698 4.320 0.001 0.000 0.239 64 A C 0.409 177.987 177.584 -0.009 0.000 1.068 64 A CA -0.399 51.620 52.037 -0.029 0.000 0.766 64 A CB 0.101 19.070 19.000 -0.051 0.000 1.003 64 A HN 0.526 nan 8.150 nan 0.000 0.497 65 K N 2.238 122.633 120.400 -0.009 0.000 2.248 65 K HA 0.509 4.829 4.320 0.001 0.000 0.281 65 K C -1.400 175.185 176.600 -0.025 0.000 1.054 65 K CA -0.257 56.023 56.287 -0.011 0.000 0.903 65 K CB 0.579 33.075 32.500 -0.006 0.000 1.077 65 K HN 0.428 nan 8.250 nan 0.000 0.474 66 V N 3.452 123.343 119.914 -0.039 0.000 2.577 66 V HA 0.355 4.475 4.120 0.001 0.000 0.303 66 V C -0.475 175.552 176.094 -0.112 0.000 1.042 66 V CA -0.909 61.341 62.300 -0.083 0.000 0.872 66 V CB 1.754 33.519 31.823 -0.097 0.000 0.998 66 V HN 0.961 nan 8.190 nan 0.000 0.423 67 T N 2.388 116.865 114.554 -0.128 0.000 2.861 67 T HA 0.785 5.135 4.350 0.001 0.000 0.287 67 T C -1.099 173.494 174.700 -0.179 0.000 1.003 67 T CA -0.671 61.352 62.100 -0.128 0.000 0.977 67 T CB 1.861 70.684 68.868 -0.076 0.000 0.996 67 T HN 0.481 nan 8.240 nan 0.000 0.448 68 L N 3.618 124.722 121.223 -0.197 0.000 2.345 68 L HA 0.682 5.022 4.340 0.001 0.000 0.274 68 L C 0.778 177.591 176.870 -0.094 0.000 0.999 68 L CA 1.306 56.021 54.840 -0.208 0.000 0.849 68 L CB 0.350 42.203 42.059 -0.344 0.000 1.220 68 L HN 1.321 nan 8.230 nan 0.000 0.422 69 G N 4.405 113.204 108.800 -0.000 0.000 2.561 69 G HA2 -0.387 3.574 3.960 0.001 0.000 0.289 69 G HA3 -0.387 3.574 3.960 0.001 0.000 0.289 69 G C 0.375 175.281 174.900 0.011 0.000 1.169 69 G CA 0.538 45.689 45.100 0.086 0.000 0.980 69 G HN 0.947 nan 8.290 nan 0.000 0.550 70 D N 1.042 121.451 120.400 0.016 0.000 2.340 70 D HA 0.164 4.805 4.640 0.001 0.000 0.220 70 D C 0.856 177.142 176.300 -0.023 0.000 1.039 70 D CA 0.898 54.894 54.000 -0.007 0.000 0.866 70 D CB 0.184 40.984 40.800 0.000 0.000 0.913 70 D HN 0.630 nan 8.370 nan 0.000 0.523 71 K N 0.368 120.744 120.400 -0.039 0.000 2.206 71 K HA 0.295 4.615 4.320 0.001 0.000 0.264 71 K C -0.666 175.896 176.600 -0.064 0.000 0.967 71 K CA -0.644 55.615 56.287 -0.047 0.000 0.844 71 K CB 1.449 33.917 32.500 -0.054 0.000 1.099 71 K HN -0.101 nan 8.250 nan 0.000 0.441 72 S N 3.253 118.925 115.700 -0.045 0.000 2.481 72 S HA 0.280 4.750 4.470 0.001 0.000 0.276 72 S C -0.394 174.181 174.600 -0.042 0.000 1.247 72 S CA -0.718 57.455 58.200 -0.045 0.000 1.053 72 S CB -0.016 63.170 63.200 -0.024 0.000 0.925 72 S HN 0.410 nan 8.310 nan 0.000 0.491 73 V N 2.779 122.656 119.914 -0.061 0.000 3.074 73 V HA 0.855 4.976 4.120 0.001 0.000 0.314 73 V C 0.359 176.465 176.094 0.021 0.000 1.117 73 V CA -0.678 61.607 62.300 -0.024 0.000 1.014 73 V CB 1.160 32.933 31.823 -0.084 0.000 1.057 73 V HN 0.868 nan 8.190 nan 0.000 0.438 74 T N -0.483 114.125 114.554 0.090 0.000 2.788 74 T HA 0.275 4.625 4.350 0.001 0.000 0.280 74 T C 1.348 176.160 174.700 0.188 0.000 0.984 74 T CA 0.299 62.461 62.100 0.104 0.000 0.972 74 T CB 0.881 69.804 68.868 0.091 0.000 1.039 74 T HN 1.649 nan 8.240 nan 0.000 0.530 75 S N -0.710 115.075 115.700 0.142 0.000 2.507 75 S HA 0.033 4.503 4.470 0.001 0.000 0.235 75 S C 0.956 175.657 174.600 0.168 0.000 0.988 75 S CA 0.268 58.566 58.200 0.163 0.000 0.944 75 S CB -0.340 62.902 63.200 0.071 0.000 0.762 75 S HN 0.736 nan 8.310 nan 0.000 0.526 76 S N 1.209 116.989 115.700 0.134 0.000 2.653 76 S HA 0.633 5.103 4.470 0.001 0.000 0.272 76 S C -0.704 173.934 174.600 0.064 0.000 1.221 76 S CA -1.127 57.080 58.200 0.011 0.000 1.149 76 S CB -0.262 62.938 63.200 -0.000 0.000 1.029 76 S HN 0.413 nan 8.310 nan 0.000 0.481 77 F N 2.263 122.240 119.950 0.046 0.000 2.538 77 F HA 0.773 5.300 4.527 0.001 0.000 0.325 77 F C -0.236 175.602 175.800 0.064 0.000 1.066 77 F CA -1.095 56.930 58.000 0.043 0.000 0.946 77 F CB 1.219 40.233 39.000 0.023 0.000 1.199 77 F HN 0.359 nan 8.300 nan 0.000 0.473 78 N N 1.881 120.727 118.700 0.243 0.000 2.655 78 N HA 0.153 4.894 4.740 0.001 0.000 0.277 78 N C -1.981 173.674 175.510 0.242 0.000 1.177 78 N CA -0.160 53.009 53.050 0.198 0.000 0.882 78 N CB 1.403 39.962 38.487 0.121 0.000 1.481 78 N HN 0.768 nan 8.380 nan 0.000 0.547 79 E N 1.471 121.824 120.200 0.254 0.000 2.234 79 E HA 0.169 4.519 4.350 0.001 0.000 0.266 79 E C -0.675 175.989 176.600 0.107 0.000 0.877 79 E CA -0.542 55.947 56.400 0.149 0.000 0.758 79 E CB 2.428 32.149 29.700 0.036 0.000 1.170 79 E HN 0.534 nan 8.360 nan 0.000 0.415 80 Q N 1.835 121.640 119.800 0.009 0.000 2.314 80 Q HA 0.380 4.721 4.340 0.001 0.000 0.258 80 Q C -0.440 175.408 176.000 -0.254 0.000 0.954 80 Q CA -0.430 55.168 55.803 -0.342 0.000 0.890 80 Q CB 0.876 29.389 28.738 -0.376 0.000 1.210 80 Q HN 0.418 nan 8.270 nan 0.000 0.410 81 V N 0.967 120.717 119.914 -0.274 0.000 3.102 81 V HA 0.594 4.715 4.120 0.001 0.000 0.312 81 V C -0.801 175.269 176.094 -0.041 0.000 1.135 81 V CA -1.325 60.842 62.300 -0.222 0.000 1.022 81 V CB 2.111 33.611 31.823 -0.537 0.000 1.056 81 V HN 0.765 nan 8.190 nan 0.000 0.436 82 N N 0.955 119.682 118.700 0.045 0.000 2.530 82 N HA 0.286 5.027 4.740 0.001 0.000 0.277 82 N C -0.748 174.804 175.510 0.070 0.000 1.168 82 N CA -0.181 52.928 53.050 0.099 0.000 0.979 82 N CB 0.966 39.502 38.487 0.083 0.000 1.141 82 N HN 0.943 nan 8.380 nan 0.000 0.459 83 Y N 1.487 121.699 120.300 -0.147 0.000 2.620 83 Y HA -0.005 4.546 4.550 0.000 0.000 0.330 83 Y C -0.132 175.670 175.900 -0.163 0.000 1.186 83 Y CA 0.692 58.565 58.100 -0.378 0.000 1.467 83 Y CB 0.320 38.450 38.460 -0.549 0.000 1.262 83 Y HN 0.288 nan 8.280 nan 0.000 0.550 84 K N 4.877 124.591 120.400 -1.143 0.000 2.535 84 K HA 0.537 4.857 4.320 0.001 0.000 0.250 84 K C 0.141 176.116 176.600 -1.042 0.000 0.948 84 K CA -0.236 55.528 56.287 -0.871 0.000 0.796 84 K CB 1.877 33.984 32.500 -0.654 0.000 1.216 84 K HN 0.678 nan 8.250 nan 0.000 0.432 85 A N 2.382 124.816 122.820 -0.642 0.000 1.972 85 A HA -0.149 4.171 4.320 0.001 0.000 0.219 85 A C 1.430 178.960 177.584 -0.089 0.000 1.169 85 A CA 1.540 53.434 52.037 -0.238 0.000 0.635 85 A CB -0.267 18.726 19.000 -0.012 0.000 0.810 85 A HN 0.804 nan 8.150 nan 0.000 0.446 86 E N -0.657 119.436 120.200 -0.178 0.000 2.265 86 E HA 0.275 4.626 4.350 0.001 0.000 0.196 86 E C 1.345 177.810 176.600 -0.224 0.000 0.996 86 E CA 0.812 57.135 56.400 -0.129 0.000 0.832 86 E CB -0.402 29.165 29.700 -0.222 0.000 0.756 86 E HN 0.844 nan 8.360 nan 0.000 0.491 87 G N -0.698 107.857 108.800 -0.409 0.000 2.693 87 G HA2 -0.260 3.700 3.960 0.001 0.000 0.226 87 G HA3 -0.260 3.700 3.960 0.001 0.000 0.226 87 G C -1.001 173.459 174.900 -0.733 0.000 1.354 87 G CA -0.337 44.422 45.100 -0.567 0.000 0.873 87 G HN 0.127 nan 8.290 nan 0.000 0.562 88 Y N -0.061 120.037 120.300 -0.337 0.000 2.406 88 Y HA 0.630 5.181 4.550 0.000 0.000 0.340 88 Y C 0.734 176.502 175.900 -0.221 0.000 0.975 88 Y CA -0.044 57.918 58.100 -0.230 0.000 1.056 88 Y CB 2.205 40.558 38.460 -0.178 0.000 1.210 88 Y HN 1.113 nan 8.280 nan 0.000 0.448 89 A N 3.745 126.540 122.820 -0.042 0.000 2.404 89 A HA 0.474 4.795 4.320 0.001 0.000 0.273 89 A C -1.013 176.538 177.584 -0.056 0.000 1.144 89 A CA -0.288 51.710 52.037 -0.066 0.000 0.806 89 A CB -0.048 18.915 19.000 -0.063 0.000 1.080 89 A HN 0.646 nan 8.150 nan 0.000 0.509 90 L N 4.677 125.858 121.223 -0.070 0.000 2.265 90 L HA 0.578 4.919 4.340 0.001 0.000 0.289 90 L C -0.712 176.115 176.870 -0.072 0.000 1.033 90 L CA 0.015 54.794 54.840 -0.102 0.000 0.814 90 L CB 1.408 43.411 42.059 -0.094 0.000 1.203 90 L HN 0.384 nan 8.230 nan 0.000 0.423 91 V N 5.918 125.785 119.914 -0.079 0.000 2.448 91 V HA 0.639 4.760 4.120 0.001 0.000 0.295 91 V C -0.540 175.526 176.094 -0.047 0.000 1.025 91 V CA -0.645 61.627 62.300 -0.047 0.000 0.859 91 V CB 1.807 33.607 31.823 -0.039 0.000 0.988 91 V HN 0.495 nan 8.190 nan 0.000 0.431 92 V N 3.788 123.690 119.914 -0.020 0.000 2.638 92 V HA 0.840 4.960 4.120 0.001 0.000 0.306 92 V C -0.215 175.884 176.094 0.008 0.000 1.052 92 V CA -0.357 61.935 62.300 -0.013 0.000 0.885 92 V CB 2.032 33.854 31.823 -0.001 0.000 0.999 92 V HN 1.018 nan 8.190 nan 0.000 0.424 93 S N 2.550 118.252 115.700 0.004 0.000 2.579 93 S HA 1.000 5.471 4.470 0.001 0.000 0.272 93 S C -0.804 173.805 174.600 0.015 0.000 1.141 93 S CA -0.287 57.927 58.200 0.025 0.000 0.843 93 S CB 2.441 65.659 63.200 0.030 0.000 1.122 93 S HN 1.980 nan 8.310 nan 0.000 0.468 94 A N 1.130 123.982 122.820 0.054 0.000 2.555 94 A HA 0.633 4.953 4.320 0.001 0.000 0.297 94 A C -1.678 176.015 177.584 0.182 0.000 1.060 94 A CA -0.810 51.276 52.037 0.081 0.000 0.710 94 A CB 0.939 19.921 19.000 -0.030 0.000 1.282 94 A HN 0.744 nan 8.150 nan 0.000 0.399 95 D N 1.177 121.657 120.400 0.134 0.000 2.487 95 D HA 0.405 5.045 4.640 0.001 0.000 0.243 95 D C 1.397 177.752 176.300 0.092 0.000 1.154 95 D CA 2.257 56.308 54.000 0.085 0.000 0.876 95 D CB 0.811 41.639 40.800 0.047 0.000 1.161 95 D HN 1.579 nan 8.370 nan 0.000 0.478 96 G N 1.482 110.257 108.800 -0.042 0.000 2.175 96 G HA2 -0.262 3.698 3.960 0.001 0.000 0.244 96 G HA3 -0.262 3.698 3.960 0.001 0.000 0.244 96 G C -0.159 174.472 174.900 -0.448 0.000 0.982 96 G CA -0.013 44.944 45.100 -0.238 0.000 0.641 96 G HN 0.453 nan 8.290 nan 0.000 0.527 97 Y N -0.917 119.300 120.300 -0.137 0.000 2.549 97 Y HA 0.701 5.251 4.550 0.000 0.000 0.339 97 Y C 0.305 176.097 175.900 -0.179 0.000 1.053 97 Y CA -1.598 56.420 58.100 -0.136 0.000 1.105 97 Y CB 0.921 39.366 38.460 -0.024 0.000 1.258 97 Y HN 0.087 nan 8.280 nan 0.000 0.478 98 Y N 3.381 123.782 120.300 0.168 0.000 2.377 98 Y HA 0.210 4.761 4.550 0.000 0.000 0.330 98 Y C -1.879 174.080 175.900 0.099 0.000 1.108 98 Y CA -2.178 55.983 58.100 0.101 0.000 1.308 98 Y CB -0.040 38.463 38.460 0.072 0.000 1.216 98 Y HN 0.281 nan 8.280 nan 0.000 0.518 99 P HA 0.159 nan 4.420 nan 0.000 0.272 99 P C -1.000 176.369 177.300 0.115 0.000 1.223 99 P CA -0.090 63.090 63.100 0.133 0.000 0.784 99 P CB 1.456 33.213 31.700 0.096 0.000 0.923 100 V N 2.572 122.529 119.914 0.072 0.000 2.638 100 V HA 0.363 4.483 4.120 0.001 0.000 0.306 100 V C 0.088 176.198 176.094 0.027 0.000 1.052 100 V CA -0.614 61.716 62.300 0.051 0.000 0.885 100 V CB 2.038 33.891 31.823 0.049 0.000 0.999 100 V HN 0.460 nan 8.190 nan 0.000 0.424 101 K N 3.756 124.168 120.400 0.020 0.000 2.292 101 K HA 0.744 5.064 4.320 0.001 0.000 0.257 101 K C -0.714 175.890 176.600 0.006 0.000 0.940 101 K CA -0.794 55.496 56.287 0.004 0.000 0.811 101 K CB 2.628 35.129 32.500 0.002 0.000 1.120 101 K HN 0.549 nan 8.250 nan 0.000 0.428 102 R N 2.183 122.681 120.500 -0.004 0.000 2.564 102 R HA 0.150 4.490 4.340 0.001 0.000 0.284 102 R C -1.440 174.839 176.300 -0.034 0.000 1.031 102 R CA -0.775 55.327 56.100 0.003 0.000 0.904 102 R CB 1.762 32.075 30.300 0.022 0.000 1.199 102 R HN 0.444 nan 8.270 nan 0.000 0.443 103 Q N 2.611 122.379 119.800 -0.053 0.000 2.296 103 Q HA 0.310 4.651 4.340 0.001 0.000 0.257 103 Q C -1.320 174.505 176.000 -0.291 0.000 0.942 103 Q CA -0.305 55.373 55.803 -0.207 0.000 0.939 103 Q CB 1.729 30.330 28.738 -0.229 0.000 1.198 103 Q HN 0.379 nan 8.270 nan 0.000 0.429 104 V N 6.056 125.794 119.914 -0.292 0.000 2.370 104 V HA 0.341 4.462 4.120 0.001 0.000 0.279 104 V C -0.764 175.148 176.094 -0.303 0.000 1.029 104 V CA -0.609 61.599 62.300 -0.153 0.000 0.870 104 V CB 0.199 32.024 31.823 0.003 0.000 0.984 104 V HN 0.674 nan 8.190 nan 0.000 0.451 105 Y N 4.276 124.622 120.300 0.076 0.000 2.387 105 Y HA 0.644 5.194 4.550 0.000 0.000 0.330 105 Y C 0.164 176.121 175.900 0.095 0.000 1.133 105 Y CA -0.841 57.292 58.100 0.055 0.000 1.152 105 Y CB 1.442 39.930 38.460 0.046 0.000 1.215 105 Y HN 0.427 nan 8.280 nan 0.000 0.466 106 L N 2.514 123.899 121.223 0.269 0.000 2.309 106 L HA 0.369 4.710 4.340 0.001 0.000 0.282 106 L C -0.156 176.897 176.870 0.306 0.000 1.036 106 L CA -0.796 54.202 54.840 0.264 0.000 0.806 106 L CB 0.836 43.001 42.059 0.177 0.000 1.220 106 L HN 0.572 nan 8.230 nan 0.000 0.429 107 N N 2.786 121.649 118.700 0.271 0.000 2.415 107 N HA 0.106 4.846 4.740 0.001 0.000 0.246 107 N C -0.657 175.010 175.510 0.261 0.000 1.078 107 N CA -0.213 52.963 53.050 0.209 0.000 0.942 107 N CB 0.597 39.173 38.487 0.149 0.000 1.140 107 N HN 0.529 nan 8.380 nan 0.000 0.501 108 Q N 0.973 120.872 119.800 0.165 0.000 2.286 108 Q HA 0.162 4.502 4.340 0.001 0.000 0.290 108 Q C 0.283 176.341 176.000 0.097 0.000 1.049 108 Q CA 0.110 55.968 55.803 0.091 0.000 0.923 108 Q CB 0.734 29.377 28.738 -0.159 0.000 1.183 108 Q HN 0.471 nan 8.270 nan 0.000 0.383 109 V N -1.149 118.810 119.914 0.075 0.000 3.164 109 V HA 0.718 4.838 4.120 0.001 0.000 0.313 109 V C -0.285 175.749 176.094 -0.100 0.000 1.188 109 V CA -0.935 61.311 62.300 -0.089 0.000 1.058 109 V CB 2.092 33.747 31.823 -0.280 0.000 1.110 109 V HN 0.703 nan 8.190 nan 0.000 0.453 110 S N -0.309 115.303 115.700 -0.147 0.000 2.745 110 S HA 0.453 4.923 4.470 0.001 0.000 0.292 110 S C -0.817 173.711 174.600 -0.118 0.000 1.127 110 S CA -0.532 57.610 58.200 -0.097 0.000 1.007 110 S CB 0.655 63.822 63.200 -0.056 0.000 1.165 110 S HN 0.908 nan 8.310 nan 0.000 0.544 111 D N 0.789 121.145 120.400 -0.075 0.000 2.525 111 D HA 0.354 4.994 4.640 0.001 0.000 0.235 111 D C 1.278 177.543 176.300 -0.058 0.000 1.137 111 D CA 1.720 55.681 54.000 -0.065 0.000 0.868 111 D CB 0.178 40.946 40.800 -0.054 0.000 1.180 111 D HN 0.850 nan 8.370 nan 0.000 0.465 112 G N 2.120 110.894 108.800 -0.044 0.000 2.245 112 G HA2 -0.314 3.647 3.960 0.001 0.000 0.264 112 G HA3 -0.314 3.647 3.960 0.001 0.000 0.264 112 G C 0.347 175.206 174.900 -0.068 0.000 0.985 112 G CA 0.343 45.451 45.100 0.013 0.000 0.625 112 G HN 0.552 nan 8.290 nan 0.000 0.536 113 Q N 0.095 119.784 119.800 -0.185 0.000 2.193 113 Q HA 0.669 5.009 4.340 0.001 0.000 0.246 113 Q C -0.459 175.349 176.000 -0.320 0.000 0.959 113 Q CA -0.143 55.464 55.803 -0.326 0.000 0.904 113 Q CB 1.518 29.924 28.738 -0.554 0.000 1.238 113 Q HN 0.198 nan 8.270 nan 0.000 0.469 114 T N 0.606 114.965 114.554 -0.326 0.000 2.861 114 T HA 0.468 4.818 4.350 0.001 0.000 0.287 114 T C -1.020 173.500 174.700 -0.301 0.000 1.003 114 T CA -0.650 61.284 62.100 -0.276 0.000 0.977 114 T CB 1.604 70.371 68.868 -0.169 0.000 0.996 114 T HN 0.413 nan 8.240 nan 0.000 0.448 115 S N 1.908 117.445 115.700 -0.272 0.000 2.594 115 S HA 0.659 5.130 4.470 0.001 0.000 0.296 115 S C -1.090 173.505 174.600 -0.008 0.000 1.124 115 S CA -0.558 57.562 58.200 -0.132 0.000 1.011 115 S CB 0.692 63.879 63.200 -0.022 0.000 1.016 115 S HN 0.482 nan 8.310 nan 0.000 0.485 116 V N 4.305 124.166 119.914 -0.088 0.000 2.378 116 V HA 0.667 4.787 4.120 0.001 0.000 0.288 116 V C 0.476 176.522 176.094 -0.079 0.000 1.016 116 V CA -0.883 61.369 62.300 -0.081 0.000 0.840 116 V CB 1.069 32.714 31.823 -0.297 0.000 0.994 116 V HN 1.046 nan 8.190 nan 0.000 0.431 117 A N 3.863 126.691 122.820 0.013 0.000 2.451 117 A HA 0.550 4.870 4.320 0.001 0.000 0.266 117 A C 0.718 178.251 177.584 -0.084 0.000 1.119 117 A CA -0.001 52.046 52.037 0.017 0.000 0.786 117 A CB -0.094 18.960 19.000 0.089 0.000 1.061 117 A HN 0.973 nan 8.150 nan 0.000 0.503 118 T N 0.579 115.048 114.554 -0.140 0.000 2.770 118 T HA 0.566 4.916 4.350 0.001 0.000 0.297 118 T C -0.485 174.192 174.700 -0.038 0.000 0.997 118 T CA -0.627 61.307 62.100 -0.277 0.000 0.949 118 T CB 0.741 69.355 68.868 -0.423 0.000 0.941 118 T HN 0.402 nan 8.240 nan 0.000 0.457 119 V N 4.630 124.546 119.914 0.003 0.000 2.444 119 V HA 0.491 4.612 4.120 0.001 0.000 0.294 119 V C -0.059 176.091 176.094 0.093 0.000 1.022 119 V CA -0.968 61.393 62.300 0.101 0.000 0.850 119 V CB 1.425 33.382 31.823 0.222 0.000 0.992 119 V HN 1.015 nan 8.190 nan 0.000 0.426 120 N N 3.781 122.536 118.700 0.092 0.000 2.407 120 N HA 0.551 5.292 4.740 0.001 0.000 0.277 120 N C -1.578 173.975 175.510 0.071 0.000 0.995 120 N CA -0.373 52.724 53.050 0.079 0.000 0.903 120 N CB 2.091 40.625 38.487 0.079 0.000 1.218 120 N HN 0.416 nan 8.380 nan 0.000 0.487 121 V N 2.601 122.566 119.914 0.086 0.000 2.334 121 V HA 0.513 4.633 4.120 0.001 0.000 0.281 121 V C -0.081 176.038 176.094 0.042 0.000 1.016 121 V CA -0.700 61.639 62.300 0.065 0.000 0.832 121 V CB 0.823 32.694 31.823 0.081 0.000 0.999 121 V HN 0.779 nan 8.190 nan 0.000 0.439 122 A N 6.891 129.730 122.820 0.033 0.000 2.258 122 A HA 0.775 5.095 4.320 0.001 0.000 0.316 122 A C -0.466 177.143 177.584 0.042 0.000 1.279 122 A CA -0.460 51.593 52.037 0.028 0.000 0.876 122 A CB 0.334 19.358 19.000 0.041 0.000 1.170 122 A HN 0.812 nan 8.150 nan 0.000 0.520 123 L N 3.014 124.243 121.223 0.010 0.000 2.349 123 L HA 0.350 4.690 4.340 0.001 0.000 0.275 123 L C -0.295 176.738 176.870 0.272 0.000 1.115 123 L CA -0.682 54.206 54.840 0.080 0.000 0.820 123 L CB 1.334 43.333 42.059 -0.099 0.000 1.135 123 L HN 0.392 nan 8.230 nan 0.000 0.445 124 V N 2.270 122.385 119.914 0.335 0.000 2.432 124 V HA 0.120 4.240 4.120 0.001 0.000 0.275 124 V C 0.597 176.893 176.094 0.337 0.000 1.043 124 V CA -0.323 62.174 62.300 0.328 0.000 0.925 124 V CB 1.461 33.443 31.823 0.265 0.000 0.985 124 V HN 0.872 nan 8.190 nan 0.000 0.466 125 S N 3.343 119.109 115.700 0.111 0.000 2.560 125 S HA 0.055 4.525 4.470 0.001 0.000 0.284 125 S C 1.322 175.815 174.600 -0.180 0.000 1.327 125 S CA -0.037 57.983 58.200 -0.300 0.000 1.055 125 S CB 1.257 64.274 63.200 -0.305 0.000 0.868 125 S HN 1.033 nan 8.310 nan 0.000 0.506 126 V N 2.271 121.953 119.914 -0.387 0.000 2.913 126 V HA 0.039 4.159 4.120 0.001 0.000 0.260 126 V C 1.608 177.632 176.094 -0.117 0.000 1.098 126 V CA 1.463 63.533 62.300 -0.383 0.000 1.121 126 V CB -0.753 30.761 31.823 -0.515 0.000 0.714 126 V HN 0.812 nan 8.190 nan 0.000 0.487 127 E N 1.524 121.649 120.200 -0.124 0.000 2.447 127 E HA 0.342 4.692 4.350 0.001 0.000 0.195 127 E C 1.268 177.855 176.600 -0.021 0.000 1.028 127 E CA 0.722 57.082 56.400 -0.066 0.000 0.876 127 E CB 0.040 29.686 29.700 -0.090 0.000 0.885 127 E HN 0.745 nan 8.360 nan 0.000 0.500 128 A N 1.723 124.541 122.820 -0.002 0.000 2.477 128 A HA 0.420 4.740 4.320 0.001 0.000 0.246 128 A C 0.354 177.961 177.584 0.037 0.000 1.078 128 A CA 0.203 52.253 52.037 0.022 0.000 0.770 128 A CB 0.242 19.268 19.000 0.044 0.000 1.011 128 A HN 0.135 nan 8.150 nan 0.000 0.494 129 A N 2.427 125.259 122.820 0.020 0.000 2.409 129 A HA 0.543 4.863 4.320 0.001 0.000 0.267 129 A C -0.237 177.356 177.584 0.015 0.000 1.127 129 A CA -0.185 51.863 52.037 0.018 0.000 0.795 129 A CB 0.004 19.007 19.000 0.005 0.000 1.061 129 A HN 1.152 nan 8.150 nan 0.000 0.502 130 V N 4.704 124.631 119.914 0.022 0.000 2.577 130 V HA 0.287 4.407 4.120 0.001 0.000 0.303 130 V C -0.247 175.864 176.094 0.027 0.000 1.042 130 V CA -0.290 62.020 62.300 0.017 0.000 0.872 130 V CB 1.738 33.580 31.823 0.033 0.000 0.998 130 V HN 0.777 nan 8.190 nan 0.000 0.423 131 I N 7.654 128.237 120.570 0.023 0.000 2.337 131 I HA 0.290 4.460 4.170 0.001 0.000 0.291 131 I C -1.948 174.291 176.117 0.203 0.000 1.046 131 I CA -1.555 59.797 61.300 0.087 0.000 1.324 131 I CB 1.526 39.575 38.000 0.081 0.000 1.409 131 I HN 0.408 nan 8.210 nan 0.000 0.494 132 P HA 0.228 nan 4.420 nan 0.000 0.274 132 P C -2.556 174.821 177.300 0.128 0.000 1.231 132 P CA -1.514 61.678 63.100 0.153 0.000 0.790 132 P CB -0.038 31.692 31.700 0.051 0.000 0.951 133 P HA 0.026 nan 4.420 nan 0.000 0.274 133 P C 1.071 178.193 177.300 -0.297 0.000 1.246 133 P CA -0.197 62.482 63.100 -0.702 0.000 0.795 133 P CB 0.726 32.014 31.700 -0.686 0.000 1.006 134 V N 1.005 120.759 119.914 -0.267 0.000 2.287 134 V HA -0.140 3.980 4.120 0.001 0.000 0.248 134 V C 1.333 177.373 176.094 -0.090 0.000 1.053 134 V CA 2.092 64.338 62.300 -0.091 0.000 1.027 134 V CB -0.731 31.072 31.823 -0.033 0.000 0.646 134 V HN 0.560 nan 8.190 nan 0.000 0.447 135 V N -2.351 117.491 119.914 -0.119 0.000 2.656 135 V HA 0.655 4.776 4.120 0.001 0.000 0.307 135 V C -2.721 173.319 176.094 -0.090 0.000 1.051 135 V CA -2.434 59.819 62.300 -0.079 0.000 0.893 135 V CB 1.734 33.526 31.823 -0.052 0.000 0.999 135 V HN 0.106 nan 8.190 nan 0.000 0.426 136 P HA 0.342 nan 4.420 nan 0.000 0.274 136 P C -2.225 175.067 177.300 -0.013 0.000 1.246 136 P CA -1.682 61.394 63.100 -0.039 0.000 0.795 136 P CB 0.484 32.171 31.700 -0.022 0.000 1.006 137 P HA -0.111 nan 4.420 nan 0.000 0.228 137 P C 1.194 178.525 177.300 0.051 0.000 1.151 137 P CA 1.399 64.526 63.100 0.046 0.000 0.770 137 P CB -0.723 31.017 31.700 0.066 0.000 0.786 138 T N -4.720 109.854 114.554 0.033 0.000 3.055 138 T HA -0.041 4.310 4.350 0.001 0.000 0.265 138 T C 0.824 175.539 174.700 0.026 0.000 1.111 138 T CA 0.095 62.216 62.100 0.035 0.000 1.118 138 T CB -0.582 68.302 68.868 0.026 0.000 0.909 138 T HN 0.013 nan 8.240 nan 0.000 0.501 139 D N 2.940 123.350 120.400 0.016 0.000 2.351 139 D HA 0.121 4.761 4.640 0.001 0.000 0.251 139 D C -1.326 174.984 176.300 0.017 0.000 1.137 139 D CA -2.173 51.833 54.000 0.009 0.000 0.879 139 D CB 1.902 42.700 40.800 -0.003 0.000 1.181 139 D HN 0.046 nan 8.370 nan 0.000 0.448 140 P HA -0.116 nan 4.420 nan 0.000 0.225 140 P C 0.751 178.060 177.300 0.015 0.000 1.148 140 P CA 0.639 63.748 63.100 0.016 0.000 0.779 140 P CB 0.487 32.193 31.700 0.009 0.000 0.780 141 E N -0.083 120.122 120.200 0.009 0.000 2.267 141 E HA -0.111 4.240 4.350 0.001 0.000 0.197 141 E C 1.799 178.409 176.600 0.017 0.000 0.998 141 E CA 1.656 58.060 56.400 0.007 0.000 0.830 141 E CB -1.007 28.692 29.700 -0.003 0.000 0.751 141 E HN 0.455 nan 8.360 nan 0.000 0.491 142 T N -1.363 113.207 114.554 0.025 0.000 3.100 142 T HA -0.006 4.345 4.350 0.001 0.000 0.253 142 T C 0.536 175.272 174.700 0.060 0.000 1.118 142 T CA -0.246 61.880 62.100 0.044 0.000 1.058 142 T CB 0.123 69.018 68.868 0.046 0.000 0.953 142 T HN -0.188 nan 8.240 nan 0.000 0.515 143 D N 2.338 122.766 120.400 0.047 0.000 2.372 143 D HA 0.367 5.007 4.640 0.001 0.000 0.243 143 D C 0.529 176.852 176.300 0.039 0.000 1.121 143 D CA -0.329 53.699 54.000 0.046 0.000 0.898 143 D CB 1.149 41.968 40.800 0.032 0.000 1.202 143 D HN 0.605 nan 8.370 nan 0.000 0.428 144 I N -1.381 119.211 120.570 0.035 0.000 2.822 144 I HA 0.473 4.643 4.170 0.001 0.000 0.312 144 I C -0.027 176.100 176.117 0.017 0.000 1.011 144 I CA -1.009 60.309 61.300 0.029 0.000 1.105 144 I CB 1.611 39.631 38.000 0.034 0.000 1.291 144 I HN 0.183 nan 8.210 nan 0.000 0.474 145 N N 1.428 120.137 118.700 0.014 0.000 2.530 145 N HA 0.206 4.947 4.740 0.001 0.000 0.283 145 N C 0.437 175.951 175.510 0.007 0.000 1.238 145 N CA -0.595 52.460 53.050 0.008 0.000 0.971 145 N CB 0.530 39.021 38.487 0.007 0.000 1.195 145 N HN 0.835 nan 8.380 nan 0.000 0.583 146 E N -0.791 119.411 120.200 0.004 0.000 2.085 146 E HA -0.155 4.195 4.350 0.001 0.000 0.194 146 E C 1.662 178.264 176.600 0.004 0.000 0.994 146 E CA 1.593 57.994 56.400 0.002 0.000 0.801 146 E CB -0.753 28.947 29.700 0.000 0.000 0.743 146 E HN 0.766 nan 8.360 nan 0.000 0.453 147 G N 0.553 109.356 108.800 0.004 0.000 2.418 147 G HA2 -0.284 3.677 3.960 0.001 0.000 0.217 147 G HA3 -0.284 3.677 3.960 0.001 0.000 0.217 147 G C 1.304 176.208 174.900 0.007 0.000 1.158 147 G CA 0.906 46.008 45.100 0.005 0.000 0.771 147 G HN 0.326 nan 8.290 nan 0.000 0.545 148 E N 0.517 120.723 120.200 0.010 0.000 2.072 148 E HA 0.012 4.363 4.350 0.001 0.000 0.191 148 E C 2.933 179.541 176.600 0.015 0.000 0.985 148 E CA 0.674 57.082 56.400 0.014 0.000 0.801 148 E CB -0.180 29.532 29.700 0.019 0.000 0.750 148 E HN 0.398 nan 8.360 nan 0.000 0.452 149 A N 0.957 123.785 122.820 0.012 0.000 1.940 149 A HA -0.196 4.124 4.320 0.001 0.000 0.219 149 A C 2.363 179.953 177.584 0.011 0.000 1.176 149 A CA 1.907 53.951 52.037 0.011 0.000 0.631 149 A CB -0.916 18.088 19.000 0.006 0.000 0.814 149 A HN 0.179 nan 8.150 nan 0.000 0.446 150 T N 0.030 114.589 114.554 0.008 0.000 2.788 150 T HA -0.138 4.212 4.350 0.001 0.000 0.268 150 T C 1.868 176.572 174.700 0.008 0.000 1.044 150 T CA 1.796 63.900 62.100 0.006 0.000 1.139 150 T CB -0.197 68.674 68.868 0.004 0.000 0.867 150 T HN 0.584 nan 8.240 nan 0.000 0.454 151 K N 0.901 121.307 120.400 0.009 0.000 2.148 151 K HA -0.003 4.318 4.320 0.001 0.000 0.204 151 K C 2.241 178.847 176.600 0.010 0.000 1.050 151 K CA 1.143 57.434 56.287 0.008 0.000 0.942 151 K CB -0.113 32.391 32.500 0.007 0.000 0.724 151 K HN 0.392 nan 8.250 nan 0.000 0.446 152 V N -2.925 116.998 119.914 0.014 0.000 3.647 152 V HA 0.272 4.393 4.120 0.001 0.000 0.279 152 V C 1.854 177.961 176.094 0.023 0.000 1.314 152 V CA 0.720 63.030 62.300 0.018 0.000 1.125 152 V CB 0.108 31.945 31.823 0.024 0.000 0.907 152 V HN 0.104 nan 8.190 nan 0.000 0.434 153 A N 1.095 123.928 122.820 0.020 0.000 1.908 153 A HA -0.198 4.122 4.320 0.001 0.000 0.218 153 A C 1.914 179.515 177.584 0.028 0.000 1.181 153 A CA 2.229 54.280 52.037 0.024 0.000 0.627 153 A CB -0.687 18.323 19.000 0.017 0.000 0.818 153 A HN 0.559 nan 8.150 nan 0.000 0.445 154 D N -0.485 119.928 120.400 0.021 0.000 2.117 154 D HA -0.133 4.508 4.640 0.001 0.000 0.197 154 D C 1.937 178.253 176.300 0.027 0.000 0.987 154 D CA 1.689 55.702 54.000 0.022 0.000 0.829 154 D CB -0.214 40.595 40.800 0.014 0.000 0.961 154 D HN 0.418 nan 8.370 nan 0.000 0.460 155 K N 1.356 121.769 120.400 0.022 0.000 2.026 155 K HA -0.044 4.277 4.320 0.001 0.000 0.208 155 K C 1.894 178.516 176.600 0.038 0.000 1.048 155 K CA 1.548 57.847 56.287 0.019 0.000 0.929 155 K CB -0.590 31.914 32.500 0.006 0.000 0.713 155 K HN 0.002 nan 8.250 nan 0.000 0.439 156 A N 0.161 123.012 122.820 0.052 0.000 1.883 156 A HA -0.150 4.171 4.320 0.001 0.000 0.217 156 A C 2.380 180.045 177.584 0.134 0.000 1.186 156 A CA 2.080 54.174 52.037 0.095 0.000 0.624 156 A CB -0.958 18.096 19.000 0.091 0.000 0.822 156 A HN 0.149 nan 8.150 nan 0.000 0.444 157 V N 0.166 120.139 119.914 0.099 0.000 2.407 157 V HA -0.262 3.858 4.120 0.001 0.000 0.248 157 V C 2.553 178.712 176.094 0.108 0.000 1.055 157 V CA 2.278 64.641 62.300 0.105 0.000 1.049 157 V CB -0.653 31.211 31.823 0.070 0.000 0.662 157 V HN 0.806 nan 8.190 nan 0.000 0.455 158 E N 0.437 120.683 120.200 0.078 0.000 2.085 158 E HA -0.216 4.134 4.350 0.001 0.000 0.194 158 E C 2.134 178.786 176.600 0.087 0.000 0.994 158 E CA 2.211 58.648 56.400 0.062 0.000 0.801 158 E CB -0.013 29.707 29.700 0.035 0.000 0.743 158 E HN 0.586 nan 8.360 nan 0.000 0.453 159 V N -1.846 118.132 119.914 0.107 0.000 2.649 159 V HA 0.170 4.290 4.120 0.001 0.000 0.248 159 V C 2.201 178.518 176.094 0.371 0.000 1.054 159 V CA 1.235 63.620 62.300 0.141 0.000 1.073 159 V CB -0.225 31.574 31.823 -0.040 0.000 0.699 159 V HN 0.297 nan 8.190 nan 0.000 0.463 160 A N 1.525 124.589 122.820 0.406 0.000 2.072 160 A HA 0.115 4.435 4.320 0.001 0.000 0.216 160 A C 1.474 179.269 177.584 0.351 0.000 1.156 160 A CA 0.666 52.959 52.037 0.427 0.000 0.701 160 A CB -0.450 18.744 19.000 0.323 0.000 0.816 160 A HN 0.817 nan 8.150 nan 0.000 0.458 161 K N 1.021 121.566 120.400 0.241 0.000 2.380 161 K HA 0.212 4.533 4.320 0.001 0.000 0.267 161 K C -2.764 173.829 176.600 -0.011 0.000 0.990 161 K CA -1.298 55.086 56.287 0.161 0.000 0.946 161 K CB -0.020 32.524 32.500 0.073 0.000 0.937 161 K HN 0.017 nan 8.250 nan 0.000 0.491 162 P HA -0.031 nan 4.420 nan 0.000 0.276 162 P C -0.317 176.790 177.300 -0.322 0.000 1.235 162 P CA -0.215 62.438 63.100 -0.745 0.000 0.772 162 P CB 1.140 32.059 31.700 -1.301 0.000 0.871 163 S N 1.612 117.182 115.700 -0.217 0.000 2.617 163 S HA 0.040 4.510 4.470 0.001 0.000 0.259 163 S C 1.329 175.853 174.600 -0.127 0.000 1.301 163 S CA -0.259 57.871 58.200 -0.117 0.000 0.984 163 S CB 0.518 63.679 63.200 -0.066 0.000 0.954 163 S HN 0.561 nan 8.310 nan 0.000 0.572 164 E N 0.479 120.630 120.200 -0.081 0.000 2.072 164 E HA -0.158 4.192 4.350 0.001 0.000 0.191 164 E C 2.187 178.747 176.600 -0.067 0.000 0.985 164 E CA 1.399 57.758 56.400 -0.069 0.000 0.801 164 E CB -0.310 29.363 29.700 -0.046 0.000 0.750 164 E HN 0.843 nan 8.360 nan 0.000 0.452 165 S N -0.512 115.154 115.700 -0.058 0.000 2.402 165 S HA -0.132 4.338 4.470 0.001 0.000 0.229 165 S C 2.060 176.620 174.600 -0.066 0.000 1.021 165 S CA 1.523 59.693 58.200 -0.050 0.000 0.974 165 S CB -0.580 62.598 63.200 -0.037 0.000 0.800 165 S HN 0.169 nan 8.310 nan 0.000 0.484 166 T N 2.352 116.847 114.554 -0.099 0.000 2.708 166 T HA -0.017 4.333 4.350 0.001 0.000 0.266 166 T C 1.907 176.525 174.700 -0.137 0.000 1.037 166 T CA 1.473 63.492 62.100 -0.134 0.000 1.146 166 T CB -0.599 68.138 68.868 -0.218 0.000 0.865 166 T HN 0.297 nan 8.240 nan 0.000 0.435 167 V N 1.599 121.421 119.914 -0.152 0.000 2.343 167 V HA -0.191 3.930 4.120 0.001 0.000 0.247 167 V C 2.790 178.853 176.094 -0.051 0.000 1.051 167 V CA 2.011 64.243 62.300 -0.113 0.000 1.036 167 V CB -1.207 30.549 31.823 -0.111 0.000 0.654 167 V HN 0.530 nan 8.190 nan 0.000 0.451 168 T N -0.593 113.934 114.554 -0.045 0.000 2.684 168 T HA -0.124 4.226 4.350 0.001 0.000 0.267 168 T C 0.821 175.519 174.700 -0.004 0.000 1.036 168 T CA 1.269 63.357 62.100 -0.021 0.000 1.148 168 T CB -0.293 68.561 68.868 -0.024 0.000 0.863 168 T HN 0.476 nan 8.240 nan 0.000 0.436 172 A N 0.537 123.390 122.820 0.054 0.000 2.067 172 A HA 0.390 4.711 4.320 0.001 0.000 0.217 172 A C 1.690 179.282 177.584 0.012 0.000 1.156 172 A CA 1.426 53.477 52.037 0.023 0.000 0.683 172 A CB -0.433 18.573 19.000 0.011 0.000 0.808 172 A HN 0.879 nan 8.150 nan 0.000 0.455 173 G N -1.600 107.235 108.800 0.059 0.000 2.160 173 G HA2 -0.288 3.672 3.960 0.001 0.000 0.244 173 G HA3 -0.288 3.672 3.960 0.001 0.000 0.244 173 G C 0.802 175.685 174.900 -0.028 0.000 1.022 173 G CA 0.973 46.053 45.100 -0.033 0.000 0.741 173 G HN 0.450 nan 8.290 nan 0.000 0.508 174 T N 0.426 114.996 114.554 0.027 0.000 2.653 174 T HA -0.176 4.174 4.350 0.001 0.000 0.268 174 T C 2.571 177.274 174.700 0.006 0.000 1.035 174 T CA 2.850 64.955 62.100 0.008 0.000 1.154 174 T CB -0.355 68.520 68.868 0.011 0.000 0.862 174 T HN 1.234 nan 8.240 nan 0.000 0.441 175 T N -0.748 113.832 114.554 0.043 0.000 3.086 175 T HA 0.624 4.975 4.350 0.001 0.000 0.250 175 T C 0.599 175.324 174.700 0.042 0.000 1.074 175 T CA 0.005 62.128 62.100 0.039 0.000 0.988 175 T CB -0.104 68.788 68.868 0.040 0.000 0.988 175 T HN 0.382 nan 8.240 nan 0.000 0.530 176 A N 2.451 125.251 122.820 -0.033 0.000 2.386 176 A HA 0.561 4.881 4.320 0.001 0.000 0.248 176 A C 0.977 178.485 177.584 -0.126 0.000 1.082 176 A CA -0.294 51.629 52.037 -0.189 0.000 0.789 176 A CB 0.010 18.623 19.000 -0.644 0.000 1.025 176 A HN 0.634 nan 8.150 nan 0.000 0.490 177 T N -0.277 114.215 114.554 -0.103 0.000 2.813 177 T HA 0.322 4.672 4.350 0.001 0.000 0.297 177 T C -1.877 172.768 174.700 -0.092 0.000 1.036 177 T CA -0.937 61.123 62.100 -0.067 0.000 1.044 177 T CB 0.355 69.203 68.868 -0.033 0.000 0.993 177 T HN 0.341 nan 8.240 nan 0.000 0.535 178 P HA -0.080 nan 4.420 nan 0.000 0.216 178 P C 1.191 178.449 177.300 -0.069 0.000 1.150 178 P CA 1.121 64.183 63.100 -0.064 0.000 0.843 178 P CB 0.031 31.707 31.700 -0.040 0.000 0.787 179 E N -0.300 119.866 120.200 -0.057 0.000 2.072 179 E HA -0.156 4.195 4.350 0.001 0.000 0.191 179 E C 1.947 178.502 176.600 -0.075 0.000 0.985 179 E CA 1.060 57.431 56.400 -0.048 0.000 0.801 179 E CB -0.715 28.971 29.700 -0.023 0.000 0.750 179 E HN 0.397 nan 8.360 nan 0.000 0.452 180 E N 0.565 120.698 120.200 -0.110 0.000 2.077 180 E HA -0.212 4.139 4.350 0.001 0.000 0.193 180 E C 1.907 178.339 176.600 -0.280 0.000 0.989 180 E CA 1.118 57.404 56.400 -0.190 0.000 0.800 180 E CB -0.023 29.517 29.700 -0.266 0.000 0.746 180 E HN -0.043 nan 8.360 nan 0.000 0.452 181 K N 1.933 122.175 120.400 -0.263 0.000 2.026 181 K HA -0.199 4.121 4.320 0.001 0.000 0.208 181 K C 1.938 178.448 176.600 -0.149 0.000 1.048 181 K CA 1.678 57.824 56.287 -0.235 0.000 0.929 181 K CB -0.128 32.270 32.500 -0.170 0.000 0.713 181 K HN -0.082 nan 8.250 nan 0.000 0.439 182 K N -0.426 119.909 120.400 -0.108 0.000 2.032 182 K HA -0.148 4.172 4.320 0.001 0.000 0.209 182 K C 1.925 178.485 176.600 -0.068 0.000 1.048 182 K CA 1.603 57.846 56.287 -0.073 0.000 0.927 182 K CB -0.370 32.097 32.500 -0.054 0.000 0.712 182 K HN 0.216 nan 8.250 nan 0.000 0.441 183 A N 1.107 123.884 122.820 -0.072 0.000 1.930 183 A HA -0.118 4.202 4.320 0.001 0.000 0.217 183 A C 2.053 179.603 177.584 -0.056 0.000 1.175 183 A CA 1.276 53.282 52.037 -0.050 0.000 0.627 183 A CB -0.598 18.382 19.000 -0.033 0.000 0.815 183 A HN 0.413 nan 8.150 nan 0.000 0.443 184 L N 0.204 121.373 121.223 -0.090 0.000 2.042 184 L HA -0.185 4.156 4.340 0.001 0.000 0.210 184 L C 1.582 178.414 176.870 -0.063 0.000 1.076 184 L CA 2.596 57.393 54.840 -0.071 0.000 0.749 184 L CB -0.623 41.353 42.059 -0.137 0.000 0.893 184 L HN 0.331 nan 8.230 nan 0.000 0.432 185 D N -0.355 120.001 120.400 -0.072 0.000 2.144 185 D HA -0.180 4.461 4.640 0.001 0.000 0.199 185 D C 2.101 178.368 176.300 -0.054 0.000 0.984 185 D CA 1.439 55.404 54.000 -0.059 0.000 0.834 185 D CB -0.053 40.714 40.800 -0.056 0.000 0.955 185 D HN 0.542 nan 8.370 nan 0.000 0.465 186 E N -0.047 120.123 120.200 -0.051 0.000 2.106 186 E HA -0.104 4.247 4.350 0.001 0.000 0.192 186 E C 1.994 178.557 176.600 -0.061 0.000 0.984 186 E CA 1.208 57.581 56.400 -0.045 0.000 0.806 186 E CB -0.003 29.677 29.700 -0.032 0.000 0.750 186 E HN 0.180 nan 8.360 nan 0.000 0.458 187 T N 1.440 115.950 114.554 -0.075 0.000 2.708 187 T HA -0.109 4.241 4.350 0.001 0.000 0.266 187 T C 1.937 176.521 174.700 -0.193 0.000 1.037 187 T CA 0.799 62.822 62.100 -0.129 0.000 1.146 187 T CB -0.191 68.606 68.868 -0.118 0.000 0.865 187 T HN 0.079 nan 8.240 nan 0.000 0.435 188 L N 0.497 121.636 121.223 -0.139 0.000 2.131 188 L HA 0.015 4.355 4.340 0.001 0.000 0.210 188 L C 1.716 178.526 176.870 -0.100 0.000 1.092 188 L CA 0.802 55.567 54.840 -0.125 0.000 0.759 188 L CB -0.392 41.626 42.059 -0.068 0.000 0.903 188 L HN 0.389 nan 8.230 nan 0.000 0.435 192 G N -0.937 107.817 108.800 -0.075 0.000 3.206 192 G HA2 0.295 4.256 3.960 0.001 0.000 0.217 192 G HA3 0.295 4.256 3.960 0.001 0.000 0.217 192 G C 1.454 176.335 174.900 -0.032 0.000 1.350 192 G CA 1.052 46.132 45.100 -0.034 0.000 0.836 192 G HN 2.416 nan 8.290 nan 0.000 0.548 196 V N 4.440 124.338 119.914 -0.028 0.000 2.408 196 V HA 0.540 4.660 4.120 0.001 0.000 0.267 196 V C 1.215 177.278 176.094 -0.053 0.000 1.047 196 V CA 0.280 62.547 62.300 -0.054 0.000 0.937 196 V CB 0.797 32.586 31.823 -0.056 0.000 0.999 196 V HN 0.814 nan 8.190 nan 0.000 0.472 197 G N 3.495 112.259 108.800 -0.060 0.000 2.563 197 G HA2 0.287 4.248 3.960 0.001 0.000 0.283 197 G HA3 0.287 4.248 3.960 0.001 0.000 0.283 197 G C -0.107 174.772 174.900 -0.034 0.000 1.309 197 G CA -0.482 44.590 45.100 -0.046 0.000 1.022 197 G HN 0.725 nan 8.290 nan 0.000 0.501 198 E N -0.684 119.501 120.200 -0.025 0.000 2.376 198 E HA 0.145 4.496 4.350 0.001 0.000 0.266 198 E C -0.273 176.325 176.600 -0.002 0.000 1.009 198 E CA -0.081 56.310 56.400 -0.014 0.000 0.902 198 E CB 0.315 30.008 29.700 -0.012 0.000 0.972 198 E HN 0.214 nan 8.360 nan 0.000 0.439 199 T N 4.006 118.569 114.554 0.015 0.000 2.794 199 T HA 0.209 4.559 4.350 0.001 0.000 0.296 199 T C -0.167 174.551 174.700 0.030 0.000 0.949 199 T CA -0.326 61.798 62.100 0.040 0.000 1.101 199 T CB 0.843 69.760 68.868 0.080 0.000 0.905 199 T HN 0.559 nan 8.240 nan 0.000 0.516 200 T N 1.844 116.411 114.554 0.021 0.000 2.908 200 T HA 0.688 5.038 4.350 0.001 0.000 0.290 200 T C -3.055 171.653 174.700 0.013 0.000 1.034 200 T CA -2.415 59.693 62.100 0.012 0.000 1.010 200 T CB 2.052 70.919 68.868 -0.002 0.000 1.068 200 T HN 0.214 nan 8.240 nan 0.000 0.481 201 P HA 0.390 nan 4.420 nan 0.000 0.282 201 P C -0.980 176.318 177.300 -0.004 0.000 1.249 201 P CA -0.338 62.768 63.100 0.010 0.000 0.806 201 P CB 1.071 32.779 31.700 0.015 0.000 0.984 202 E N 1.899 122.093 120.200 -0.010 0.000 2.255 202 E HA 0.317 4.668 4.350 0.001 0.000 0.256 202 E C -1.263 175.328 176.600 -0.014 0.000 0.887 202 E CA -0.788 55.601 56.400 -0.019 0.000 0.782 202 E CB 1.479 31.157 29.700 -0.036 0.000 1.214 202 E HN 0.096 nan 8.360 nan 0.000 0.417 203 V N 5.923 125.831 119.914 -0.010 0.000 2.461 203 V HA 0.253 4.373 4.120 0.001 0.000 0.275 203 V C 0.443 176.531 176.094 -0.010 0.000 1.047 203 V CA -0.294 62.002 62.300 -0.007 0.000 0.955 203 V CB 0.780 32.601 31.823 -0.003 0.000 0.988 203 V HN 0.642 nan 8.190 nan 0.000 0.471 204 L N 3.605 124.822 121.223 -0.010 0.000 2.375 204 L HA 0.502 4.842 4.340 0.001 0.000 0.268 204 L C 1.594 178.459 176.870 -0.007 0.000 1.058 204 L CA -0.497 54.337 54.840 -0.010 0.000 0.803 204 L CB 1.241 43.293 42.059 -0.011 0.000 1.212 204 L HN 0.700 nan 8.230 nan 0.000 0.451 205 A N 0.681 123.497 122.820 -0.006 0.000 2.067 205 A HA -0.166 4.155 4.320 0.001 0.000 0.219 205 A C 1.546 179.128 177.584 -0.004 0.000 1.158 205 A CA 1.460 53.494 52.037 -0.005 0.000 0.661 205 A CB -0.526 18.471 19.000 -0.004 0.000 0.801 205 A HN 0.912 nan 8.150 nan 0.000 0.452 206 D N -1.979 118.418 120.400 -0.005 0.000 2.349 206 D HA 0.205 4.845 4.640 0.001 0.000 0.224 206 D C 1.204 177.502 176.300 -0.004 0.000 1.029 206 D CA 1.081 55.078 54.000 -0.005 0.000 0.879 206 D CB -0.472 40.325 40.800 -0.006 0.000 0.906 206 D HN 0.756 nan 8.370 nan 0.000 0.528 207 G N -0.423 108.374 108.800 -0.004 0.000 2.194 207 G HA2 -0.250 3.711 3.960 0.001 0.000 0.236 207 G HA3 -0.250 3.711 3.960 0.001 0.000 0.236 207 G C 0.365 175.258 174.900 -0.011 0.000 0.987 207 G CA 0.182 45.280 45.100 -0.004 0.000 0.635 207 G HN 0.431 nan 8.290 nan 0.000 0.520 208 S N -0.057 115.633 115.700 -0.017 0.000 2.593 208 S HA 0.670 5.140 4.470 0.001 0.000 0.269 208 S C 0.298 174.888 174.600 -0.018 0.000 1.334 208 S CA 0.203 58.387 58.200 -0.027 0.000 1.015 208 S CB 1.114 64.299 63.200 -0.024 0.000 0.912 208 S HN 0.422 nan 8.310 nan 0.000 0.541 209 I N 2.009 122.568 120.570 -0.019 0.000 2.466 209 I HA 0.341 4.512 4.170 0.001 0.000 0.289 209 I C -0.905 175.207 176.117 -0.008 0.000 1.026 209 I CA -0.420 60.876 61.300 -0.007 0.000 1.078 209 I CB 1.400 39.405 38.000 0.009 0.000 1.249 209 I HN 0.312 nan 8.210 nan 0.000 0.429 210 L N 5.655 126.871 121.223 -0.012 0.000 2.275 210 L HA 0.614 4.954 4.340 0.001 0.000 0.288 210 L C 0.374 177.242 176.870 -0.004 0.000 1.046 210 L CA -0.602 54.227 54.840 -0.018 0.000 0.805 210 L CB 1.449 43.484 42.059 -0.040 0.000 1.193 210 L HN 0.651 nan 8.230 nan 0.000 0.426 211 A N 5.720 128.545 122.820 0.008 0.000 2.294 211 A HA 0.519 4.839 4.320 0.001 0.000 0.316 211 A C -0.195 177.406 177.584 0.028 0.000 1.359 211 A CA -0.497 51.563 52.037 0.039 0.000 0.956 211 A CB -0.072 18.975 19.000 0.079 0.000 1.155 211 A HN 0.499 nan 8.150 nan 0.000 0.544 212 I N 3.220 123.800 120.570 0.016 0.000 2.301 212 I HA 0.219 4.390 4.170 0.001 0.000 0.292 212 I C 0.055 176.188 176.117 0.025 0.000 1.046 212 I CA 0.330 61.628 61.300 -0.004 0.000 1.282 212 I CB 0.491 38.468 38.000 -0.038 0.000 1.409 212 I HN 0.456 nan 8.210 nan 0.000 0.484 213 T N 8.472 123.056 114.554 0.050 0.000 2.893 213 T HA 0.336 4.686 4.350 0.001 0.000 0.324 213 T C -2.425 172.265 174.700 -0.017 0.000 1.082 213 T CA -1.326 60.815 62.100 0.068 0.000 0.983 213 T CB 1.333 70.338 68.868 0.229 0.000 1.005 213 T HN 0.348 nan 8.240 nan 0.000 0.475 214 P HA 0.404 nan 4.420 nan 0.000 0.279 214 P C -0.911 176.257 177.300 -0.221 0.000 1.239 214 P CA -0.480 62.533 63.100 -0.145 0.000 0.789 214 P CB 1.063 32.698 31.700 -0.108 0.000 0.933 215 V N 3.396 123.062 119.914 -0.414 0.000 2.443 215 V HA 0.359 4.480 4.120 0.001 0.000 0.293 215 V C 0.221 176.079 176.094 -0.392 0.000 1.021 215 V CA -0.560 61.455 62.300 -0.475 0.000 0.848 215 V CB 1.510 32.771 31.823 -0.936 0.000 0.998 215 V HN 0.495 nan 8.190 nan 0.000 0.424 216 K N 4.138 124.436 120.400 -0.170 0.000 2.206 216 K HA 0.621 4.942 4.320 0.001 0.000 0.264 216 K C -1.083 175.581 176.600 0.108 0.000 0.967 216 K CA -0.606 55.618 56.287 -0.105 0.000 0.844 216 K CB 0.968 33.432 32.500 -0.061 0.000 1.099 216 K HN 0.377 nan 8.250 nan 0.000 0.441 217 F N 2.083 122.034 119.950 0.002 0.000 2.429 217 F HA 0.128 4.655 4.527 0.000 0.000 0.348 217 F C 1.770 177.574 175.800 0.006 0.000 1.109 217 F CA -0.655 57.360 58.000 0.025 0.000 1.232 217 F CB 1.018 40.047 39.000 0.049 0.000 1.157 217 F HN 0.639 nan 8.300 nan 0.000 0.564 218 T N 1.085 115.753 114.554 0.190 0.000 2.746 218 T HA -0.146 4.204 4.350 0.001 0.000 0.267 218 T C 0.391 175.143 174.700 0.087 0.000 1.039 218 T CA 1.300 63.457 62.100 0.094 0.000 1.142 218 T CB -0.296 68.603 68.868 0.052 0.000 0.866 218 T HN 0.326 nan 8.240 nan 0.000 0.444 219 N N 1.218 119.980 118.700 0.104 0.000 2.354 219 N HA 0.410 5.150 4.740 0.001 0.000 0.287 219 N C -3.059 172.548 175.510 0.163 0.000 1.016 219 N CA -1.920 51.185 53.050 0.091 0.000 0.871 219 N CB 1.547 40.064 38.487 0.051 0.000 1.299 219 N HN 0.004 nan 8.380 nan 0.000 0.482 220 P HA 0.115 nan 4.420 nan 0.000 0.266 220 P C -0.230 177.200 177.300 0.217 0.000 1.195 220 P CA 0.104 63.338 63.100 0.223 0.000 0.768 220 P CB 0.644 32.424 31.700 0.133 0.000 0.838 221 I N 2.639 123.387 120.570 0.297 0.000 2.337 221 I HA 0.133 4.303 4.170 0.001 0.000 0.291 221 I C 0.931 177.163 176.117 0.192 0.000 1.046 221 I CA -0.092 61.328 61.300 0.199 0.000 1.324 221 I CB 0.304 38.421 38.000 0.195 0.000 1.409 221 I HN 0.302 nan 8.210 nan 0.000 0.494 222 Q N 5.335 125.219 119.800 0.140 0.000 2.257 222 Q HA 0.090 4.430 4.340 0.001 0.000 0.255 222 Q C -0.176 175.893 176.000 0.115 0.000 0.920 222 Q CA -0.488 55.395 55.803 0.133 0.000 0.927 222 Q CB 0.919 29.718 28.738 0.102 0.000 1.229 222 Q HN 0.549 nan 8.270 nan 0.000 0.433 223 D N 1.906 122.381 120.400 0.126 0.000 2.704 223 D HA -0.234 4.406 4.640 0.001 0.000 0.232 223 D C -1.851 174.504 176.300 0.092 0.000 1.183 223 D CA 1.377 55.439 54.000 0.104 0.000 0.647 223 D CB -0.718 40.128 40.800 0.076 0.000 1.013 223 D HN 0.632 nan 8.370 nan 0.000 0.415 224 A N 0.057 122.943 122.820 0.111 0.000 2.589 224 A HA 0.703 5.023 4.320 0.001 0.000 0.296 224 A C -2.797 174.855 177.584 0.114 0.000 1.062 224 A CA -1.093 50.999 52.037 0.091 0.000 0.686 224 A CB 1.786 20.826 19.000 0.067 0.000 1.282 224 A HN 0.064 nan 8.150 nan 0.000 0.404 225 P HA 0.582 nan 4.420 nan 0.000 0.274 225 P C -0.153 177.200 177.300 0.088 0.000 1.246 225 P CA 0.084 63.245 63.100 0.101 0.000 0.795 225 P CB 1.502 33.247 31.700 0.075 0.000 1.006 229 P HA 0.558 nan 4.420 nan 0.000 0.282 229 P C -1.663 175.635 177.300 -0.003 0.000 1.249 229 P CA 0.032 62.934 63.100 -0.330 0.000 0.806 229 P CB 1.020 32.601 31.700 -0.199 0.000 0.984 230 Y N 0.770 120.982 120.300 -0.147 0.000 2.634 230 Y HA 0.824 5.374 4.550 0.000 0.000 0.340 230 Y C -1.058 174.897 175.900 0.091 0.000 1.058 230 Y CA -1.695 56.441 58.100 0.060 0.000 1.081 230 Y CB 1.237 39.698 38.460 0.000 0.000 1.295 230 Y HN 0.413 nan 8.280 nan 0.000 0.487 231 F N 0.348 120.407 119.950 0.182 0.000 2.626 231 F HA 0.880 5.408 4.527 0.000 0.000 0.311 231 F C -1.850 174.097 175.800 0.245 0.000 1.088 231 F CA -1.939 56.087 58.000 0.044 0.000 0.949 231 F CB 1.540 40.502 39.000 -0.064 0.000 1.322 231 F HN 0.718 nan 8.300 nan 0.000 0.461 232 Y N -0.749 119.436 120.300 -0.192 0.000 2.655 232 Y HA 0.604 5.154 4.550 0.001 0.000 0.336 232 Y C -1.795 174.032 175.900 -0.121 0.000 1.154 232 Y CA -1.624 56.302 58.100 -0.290 0.000 1.055 232 Y CB 1.147 39.506 38.460 -0.168 0.000 1.295 232 Y HN 0.667 nan 8.280 nan 0.000 0.465 233 N N 1.645 120.285 118.700 -0.099 0.000 2.399 233 N HA 0.280 5.020 4.740 0.001 0.000 0.295 233 N C -1.430 173.982 175.510 -0.162 0.000 1.048 233 N CA -0.699 52.158 53.050 -0.322 0.000 0.886 233 N CB 2.134 40.001 38.487 -1.034 0.000 1.185 233 N HN 0.711 nan 8.380 nan 0.000 0.487 234 E N 0.484 120.645 120.200 -0.065 0.000 2.183 234 E HA 0.605 4.955 4.350 0.001 0.000 0.271 234 E C 0.192 176.894 176.600 0.170 0.000 0.919 234 E CA -0.751 55.693 56.400 0.074 0.000 0.781 234 E CB 1.775 31.518 29.700 0.072 0.000 1.140 234 E HN 0.782 nan 8.360 nan 0.000 0.402 235 G N 1.125 110.063 108.800 0.231 0.000 2.483 235 G HA2 -0.113 3.847 3.960 0.001 0.000 0.521 235 G HA3 -0.113 3.847 3.960 0.001 0.000 0.521 235 G C -0.698 174.506 174.900 0.508 0.000 1.278 235 G CA -0.610 44.682 45.100 0.319 0.000 0.965 235 G HN 0.924 nan 8.290 nan 0.000 0.504 236 C N -1.620 117.912 119.300 0.387 0.000 2.802 236 C HA 1.003 5.464 4.460 0.001 0.000 0.307 236 C C -0.551 174.443 174.990 0.006 0.000 1.222 236 C CA -0.955 58.272 59.018 0.348 0.000 1.580 236 C CB 2.005 29.908 27.740 0.271 0.000 2.119 236 C HN 1.044 nan 8.230 nan 0.000 0.479 237 E N 0.589 120.690 120.200 -0.165 0.000 2.343 237 E HA 0.477 4.827 4.350 0.001 0.000 0.270 237 E C -1.607 174.944 176.600 -0.081 0.000 0.895 237 E CA -0.649 55.566 56.400 -0.309 0.000 0.767 237 E CB 2.310 31.554 29.700 -0.761 0.000 1.248 237 E HN 0.728 nan 8.360 nan 0.000 0.440 238 L N 2.204 123.399 121.223 -0.047 0.000 2.315 238 L HA 0.173 4.513 4.340 0.001 0.000 0.283 238 L C 1.101 177.959 176.870 -0.021 0.000 1.089 238 L CA 0.623 55.475 54.840 0.020 0.000 0.833 238 L CB 0.409 42.481 42.059 0.022 0.000 1.170 238 L HN 0.676 nan 8.230 nan 0.000 0.442 239 T N 0.234 114.794 114.554 0.010 0.000 2.990 239 T HA 0.413 4.764 4.350 0.001 0.000 0.250 239 T C 0.665 175.367 174.700 0.004 0.000 1.041 239 T CA 0.275 62.377 62.100 0.005 0.000 1.010 239 T CB 0.194 69.079 68.868 0.029 0.000 1.003 239 T HN 0.594 nan 8.240 nan 0.000 0.499 240 G N 0.636 109.437 108.800 0.002 0.000 2.473 240 G HA2 0.558 4.519 3.960 0.001 0.000 0.321 240 G HA3 0.558 4.519 3.960 0.001 0.000 0.321 240 G C -1.493 173.375 174.900 -0.054 0.000 1.200 240 G CA -0.727 44.365 45.100 -0.014 0.000 0.963 240 G HN 0.078 nan 8.290 nan 0.000 0.483 241 D N 0.041 120.408 120.400 -0.054 0.000 2.455 241 D HA 0.144 4.784 4.640 0.001 0.000 0.241 241 D C 0.467 176.687 176.300 -0.133 0.000 1.138 241 D CA 0.210 54.163 54.000 -0.077 0.000 0.877 241 D CB 1.772 42.546 40.800 -0.043 0.000 1.187 241 D HN 0.007 nan 8.370 nan 0.000 0.451 242 V N 4.178 123.974 119.914 -0.195 0.000 2.455 242 V HA 0.123 4.243 4.120 0.001 0.000 0.273 242 V C 0.620 176.675 176.094 -0.065 0.000 1.045 242 V CA -0.005 62.125 62.300 -0.284 0.000 0.976 242 V CB 0.614 32.189 31.823 -0.412 0.000 0.993 242 V HN 0.288 nan 8.190 nan 0.000 0.475 243 K N 3.369 123.780 120.400 0.017 0.000 2.375 243 K HA 0.428 4.748 4.320 0.001 0.000 0.249 243 K C -0.309 176.383 176.600 0.154 0.000 0.942 243 K CA -0.792 55.550 56.287 0.092 0.000 0.806 243 K CB 2.468 34.989 32.500 0.035 0.000 1.227 243 K HN 0.759 nan 8.250 nan 0.000 0.430 244 E N 1.689 121.947 120.200 0.098 0.000 2.344 244 E HA 0.093 4.444 4.350 0.001 0.000 0.270 244 E C -0.633 175.926 176.600 -0.068 0.000 1.021 244 E CA -0.356 55.964 56.400 -0.134 0.000 0.887 244 E CB 0.796 30.409 29.700 -0.145 0.000 0.997 244 E HN 0.133 nan 8.360 nan 0.000 0.429 245 V N 3.960 123.830 119.914 -0.073 0.000 2.555 245 V HA 0.217 4.338 4.120 0.001 0.000 0.286 245 V C 0.610 176.678 176.094 -0.044 0.000 1.044 245 V CA 0.556 62.838 62.300 -0.030 0.000 1.026 245 V CB 0.649 32.462 31.823 -0.018 0.000 0.981 245 V HN 0.992 nan 8.190 nan 0.000 0.480 246 A N 3.735 126.532 122.820 -0.037 0.000 2.687 246 A HA -0.047 4.274 4.320 0.001 0.000 0.299 246 A C 0.733 178.302 177.584 -0.025 0.000 1.497 246 A CA 0.507 52.524 52.037 -0.033 0.000 0.751 246 A CB -1.610 17.363 19.000 -0.045 0.000 1.048 246 A HN 2.013 nan 8.150 nan 0.000 0.464 247 A N 0.404 123.210 122.820 -0.024 0.000 2.440 247 A HA 0.589 4.910 4.320 0.001 0.000 0.251 247 A C -0.701 176.879 177.584 -0.007 0.000 1.089 247 A CA -0.393 51.634 52.037 -0.017 0.000 0.779 247 A CB -0.284 18.710 19.000 -0.010 0.000 1.022 247 A HN 0.612 nan 8.150 nan 0.000 0.492 248 P HA 0.408 nan 4.420 nan 0.000 0.273 248 P C -0.303 176.999 177.300 0.003 0.000 1.250 248 P CA -0.393 62.707 63.100 0.001 0.000 0.793 248 P CB 0.424 32.126 31.700 0.004 0.000 1.011 256 V N 2.208 122.133 119.914 0.019 0.000 2.427 256 V HA 0.669 4.790 4.120 0.001 0.000 0.286 256 V C 1.100 177.170 176.094 -0.039 0.000 1.034 256 V CA 0.062 62.368 62.300 0.010 0.000 0.893 256 V CB 1.473 33.296 31.823 -0.000 0.000 0.982 256 V HN 1.702 nan 8.190 nan 0.000 0.452 257 A N 3.869 126.662 122.820 -0.045 0.000 2.507 257 A HA 0.507 4.827 4.320 0.001 0.000 0.235 257 A C 1.625 179.165 177.584 -0.074 0.000 1.070 257 A CA 0.509 52.516 52.037 -0.049 0.000 0.768 257 A CB 0.171 19.148 19.000 -0.039 0.000 1.011 257 A HN 1.375 nan 8.150 nan 0.000 0.502 258 A N 1.396 124.183 122.820 -0.053 0.000 1.908 258 A HA -0.210 4.110 4.320 0.001 0.000 0.218 258 A C 1.692 179.240 177.584 -0.060 0.000 1.181 258 A CA 2.197 54.203 52.037 -0.052 0.000 0.627 258 A CB -0.753 18.226 19.000 -0.036 0.000 0.818 258 A HN 0.962 nan 8.150 nan 0.000 0.445 259 D N 0.340 120.705 120.400 -0.059 0.000 2.144 259 D HA -0.166 4.475 4.640 0.001 0.000 0.199 259 D C 1.731 177.978 176.300 -0.089 0.000 0.984 259 D CA 1.468 55.432 54.000 -0.061 0.000 0.834 259 D CB -0.720 40.051 40.800 -0.048 0.000 0.955 259 D HN 0.528 nan 8.370 nan 0.000 0.465 260 I N 0.365 120.853 120.570 -0.136 0.000 2.252 260 I HA -0.256 3.914 4.170 0.001 0.000 0.245 260 I C 2.730 178.744 176.117 -0.172 0.000 1.102 260 I CA 1.099 62.259 61.300 -0.233 0.000 1.385 260 I CB -0.312 37.410 38.000 -0.463 0.000 1.064 260 I HN -0.044 nan 8.210 nan 0.000 0.414 261 Q N 0.510 120.227 119.800 -0.139 0.000 2.124 261 Q HA -0.267 4.074 4.340 0.001 0.000 0.202 261 Q C 2.240 178.237 176.000 -0.004 0.000 0.977 261 Q CA 1.512 57.270 55.803 -0.074 0.000 0.850 261 Q CB -0.164 28.523 28.738 -0.085 0.000 0.901 261 Q HN 0.409 nan 8.270 nan 0.000 0.429 262 K N 0.423 120.803 120.400 -0.033 0.000 2.057 262 K HA -0.111 4.209 4.320 0.001 0.000 0.206 262 K C 2.064 178.639 176.600 -0.043 0.000 1.050 262 K CA 1.043 57.313 56.287 -0.028 0.000 0.935 262 K CB -0.103 32.375 32.500 -0.037 0.000 0.715 262 K HN 0.154 nan 8.250 nan 0.000 0.439 263 A N 0.765 123.546 122.820 -0.064 0.000 1.933 263 A HA -0.169 4.151 4.320 0.001 0.000 0.218 263 A C 1.973 179.441 177.584 -0.192 0.000 1.175 263 A CA 1.277 53.247 52.037 -0.113 0.000 0.628 263 A CB -0.771 18.167 19.000 -0.103 0.000 0.814 263 A HN 0.498 nan 8.150 nan 0.000 0.444 264 F N 0.127 119.926 119.950 -0.253 0.000 2.075 264 F HA -0.161 4.367 4.527 0.001 0.000 0.297 264 F C 1.909 177.536 175.800 -0.288 0.000 1.113 264 F CA 1.933 59.759 58.000 -0.291 0.000 1.218 264 F CB -0.381 38.557 39.000 -0.103 0.000 0.984 264 F HN 0.209 nan 8.300 nan 0.000 0.472 265 L N -0.167 121.133 121.223 0.128 0.000 2.046 265 L HA -0.162 4.179 4.340 0.001 0.000 0.208 265 L C 2.658 179.468 176.870 -0.101 0.000 1.077 265 L CA 2.190 57.066 54.840 0.060 0.000 0.747 265 L CB -1.333 40.772 42.059 0.076 0.000 0.896 265 L HN 0.337 nan 8.230 nan 0.000 0.432 266 S N -0.515 115.104 115.700 -0.134 0.000 2.359 266 S HA -0.199 4.271 4.470 0.001 0.000 0.224 266 S C 1.867 176.340 174.600 -0.212 0.000 1.035 266 S CA 1.676 59.796 58.200 -0.134 0.000 1.018 266 S CB -0.414 62.719 63.200 -0.111 0.000 0.876 266 S HN 0.656 nan 8.310 nan 0.000 0.448 267 N N 1.255 119.700 118.700 -0.425 0.000 2.270 267 N HA 0.066 4.807 4.740 0.001 0.000 0.181 267 N C 1.935 177.171 175.510 -0.457 0.000 1.016 267 N CA 1.040 53.757 53.050 -0.555 0.000 0.870 267 N CB -0.549 37.398 38.487 -0.900 0.000 0.979 267 N HN 0.532 nan 8.380 nan 0.000 0.431 268 A N 1.436 123.944 122.820 -0.521 0.000 1.902 268 A HA -0.006 4.314 4.320 0.001 0.000 0.217 268 A C 2.415 180.008 177.584 0.015 0.000 1.181 268 A CA 1.824 53.822 52.037 -0.065 0.000 0.623 268 A CB -0.724 18.240 19.000 -0.060 0.000 0.818 268 A HN 0.299 nan 8.150 nan 0.000 0.443 269 A N -0.195 122.608 122.820 -0.027 0.000 1.902 269 A HA -0.155 4.165 4.320 0.001 0.000 0.217 269 A C 2.112 179.701 177.584 0.009 0.000 1.181 269 A CA 1.753 53.795 52.037 0.008 0.000 0.623 269 A CB -0.369 18.638 19.000 0.012 0.000 0.818 269 A HN 0.424 nan 8.150 nan 0.000 0.443 270 K N -0.138 120.260 120.400 -0.003 0.000 2.057 270 K HA -0.083 4.237 4.320 0.001 0.000 0.207 270 K C 2.282 178.904 176.600 0.036 0.000 1.049 270 K CA 1.297 57.597 56.287 0.021 0.000 0.931 270 K CB -0.693 31.815 32.500 0.014 0.000 0.714 270 K HN 0.448 nan 8.250 nan 0.000 0.440 271 A N 1.385 124.243 122.820 0.062 0.000 1.972 271 A HA -0.103 4.217 4.320 0.001 0.000 0.219 271 A C 2.157 179.760 177.584 0.032 0.000 1.169 271 A CA 1.225 53.306 52.037 0.073 0.000 0.635 271 A CB -0.503 18.587 19.000 0.150 0.000 0.810 271 A HN 0.195 nan 8.150 nan 0.000 0.446 272 L N -1.098 120.134 121.223 0.014 0.000 2.509 272 L HA 0.038 4.378 4.340 0.001 0.000 0.222 272 L C 0.133 176.968 176.870 -0.059 0.000 1.123 272 L CA -0.255 54.554 54.840 -0.051 0.000 0.856 272 L CB -0.538 41.459 42.059 -0.103 0.000 0.985 272 L HN 0.423 nan 8.230 nan 0.000 0.456 276 A N 0.607 123.460 122.820 0.056 0.000 2.354 276 A HA 0.709 5.029 4.320 0.001 0.000 0.281 276 A C 0.899 178.511 177.584 0.047 0.000 1.174 276 A CA 0.823 52.884 52.037 0.041 0.000 0.828 276 A CB -0.640 18.368 19.000 0.012 0.000 1.099 276 A HN 1.319 nan 8.150 nan 0.000 0.516 277 G N 1.251 110.073 108.800 0.035 0.000 2.712 277 G HA2 0.134 4.095 3.960 0.001 0.000 0.686 277 G HA3 0.134 4.095 3.960 0.001 0.000 0.686 277 G C -0.726 174.286 174.900 0.187 0.000 1.181 277 G CA -0.946 44.167 45.100 0.022 0.000 0.762 277 G HN 0.698 nan 8.290 nan 0.000 0.641 278 F N 0.262 120.250 119.950 0.063 0.000 2.412 278 F HA 0.587 5.115 4.527 0.001 0.000 0.348 278 F C 1.026 176.853 175.800 0.044 0.000 1.102 278 F CA -1.301 56.740 58.000 0.069 0.000 1.196 278 F CB 1.733 40.785 39.000 0.086 0.000 1.144 278 F HN 0.333 nan 8.300 nan 0.000 0.541 279 V N 3.801 123.843 119.914 0.213 0.000 2.540 279 V HA 0.330 4.450 4.120 0.001 0.000 0.302 279 V C -0.323 175.777 176.094 0.010 0.000 1.035 279 V CA -0.974 61.378 62.300 0.087 0.000 0.873 279 V CB 1.792 33.643 31.823 0.047 0.000 0.992 279 V HN 0.619 nan 8.190 nan 0.000 0.428 280 Q N 4.023 123.815 119.800 -0.014 0.000 2.256 280 Q HA 0.494 4.834 4.340 0.001 0.000 0.254 280 Q C -0.797 175.088 176.000 -0.192 0.000 0.916 280 Q CA -0.705 55.057 55.803 -0.069 0.000 0.932 280 Q CB 1.776 30.526 28.738 0.019 0.000 1.207 280 Q HN 0.445 nan 8.270 nan 0.000 0.426 281 K N 2.281 122.421 120.400 -0.432 0.000 2.267 281 K HA 0.609 4.929 4.320 0.001 0.000 0.246 281 K C -0.591 175.695 176.600 -0.524 0.000 0.954 281 K CA -0.673 55.263 56.287 -0.586 0.000 0.824 281 K CB 1.813 33.707 32.500 -1.011 0.000 1.167 281 K HN 0.540 nan 8.250 nan 0.000 0.431 282 I N 0.408 120.766 120.570 -0.353 0.000 2.545 282 I HA 0.498 4.668 4.170 0.001 0.000 0.292 282 I C 0.299 176.142 176.117 -0.457 0.000 1.040 282 I CA -0.723 60.367 61.300 -0.350 0.000 1.068 282 I CB 2.383 40.243 38.000 -0.234 0.000 1.251 282 I HN 0.642 nan 8.210 nan 0.000 0.424 283 G N 3.979 112.194 108.800 -0.975 0.000 2.730 283 G HA2 0.722 4.682 3.960 0.001 0.000 0.289 283 G HA3 0.722 4.682 3.960 0.001 0.000 0.289 283 G C -2.050 172.025 174.900 -1.374 0.000 1.341 283 G CA -0.400 44.047 45.100 -1.088 0.000 0.932 283 G HN 0.368 nan 8.290 nan 0.000 0.481 284 Y N -0.934 119.131 120.300 -0.391 0.000 2.462 284 Y HA 0.717 5.267 4.550 0.001 0.000 0.346 284 Y C 0.442 176.336 175.900 -0.010 0.000 0.976 284 Y CA -0.620 57.392 58.100 -0.147 0.000 1.044 284 Y CB 3.046 41.442 38.460 -0.107 0.000 1.230 284 Y HN 0.630 nan 8.280 nan 0.000 0.455 285 T N 1.343 115.979 114.554 0.137 0.000 2.894 285 T HA 0.505 4.856 4.350 0.001 0.000 0.309 285 T C -1.019 173.698 174.700 0.029 0.000 1.208 285 T CA -0.676 61.458 62.100 0.057 0.000 1.016 285 T CB 0.854 69.723 68.868 0.002 0.000 1.192 285 T HN 0.479 nan 8.240 nan 0.000 0.491 286 R N 2.379 122.900 120.500 0.036 0.000 2.441 286 R HA 0.621 4.962 4.340 0.001 0.000 0.284 286 R C -0.124 176.180 176.300 0.006 0.000 1.070 286 R CA -0.419 55.701 56.100 0.032 0.000 1.047 286 R CB 0.303 30.636 30.300 0.055 0.000 1.016 286 R HN 0.568 nan 8.270 nan 0.000 0.477 287 I N 2.079 122.657 120.570 0.013 0.000 2.354 287 I HA 0.256 4.427 4.170 0.001 0.000 0.286 287 I C 0.622 176.800 176.117 0.101 0.000 1.007 287 I CA -0.387 60.926 61.300 0.021 0.000 1.167 287 I CB 1.781 39.763 38.000 -0.031 0.000 1.320 287 I HN 0.771 nan 8.210 nan 0.000 0.458 288 S N 5.285 121.065 115.700 0.133 0.000 2.614 288 S HA 0.461 4.932 4.470 0.001 0.000 0.265 288 S C 0.025 174.744 174.600 0.199 0.000 1.303 288 S CA -0.893 57.387 58.200 0.133 0.000 1.000 288 S CB 1.503 64.754 63.200 0.085 0.000 0.935 288 S HN 0.289 nan 8.310 nan 0.000 0.551 289 V N 1.831 121.827 119.914 0.137 0.000 2.585 289 V HA 0.216 4.337 4.120 0.001 0.000 0.296 289 V C -0.044 176.080 176.094 0.049 0.000 1.035 289 V CA -0.327 62.054 62.300 0.136 0.000 1.084 289 V CB 0.430 32.309 31.823 0.094 0.000 0.953 289 V HN 0.732 nan 8.190 nan 0.000 0.483 290 L N 5.727 126.942 121.223 -0.013 0.000 2.324 290 L HA 0.516 4.857 4.340 0.001 0.000 0.274 290 L C -0.009 176.871 176.870 0.017 0.000 1.012 290 L CA -0.176 54.534 54.840 -0.217 0.000 0.859 290 L CB 0.885 42.406 42.059 -0.897 0.000 1.224 290 L HN 0.627 nan 8.230 nan 0.000 0.429 291 N N 3.626 122.355 118.700 0.048 0.000 2.357 291 N HA 0.379 5.119 4.740 0.001 0.000 0.257 291 N C 1.147 176.743 175.510 0.143 0.000 1.250 291 N CA 1.461 54.563 53.050 0.087 0.000 0.862 291 N CB 0.439 38.954 38.487 0.047 0.000 1.066 291 N HN 0.888 nan 8.380 nan 0.000 0.468 292 G N 0.410 109.257 108.800 0.079 0.000 2.143 292 G HA2 -0.277 3.683 3.960 0.001 0.000 0.249 292 G HA3 -0.277 3.683 3.960 0.001 0.000 0.249 292 G C -0.790 174.013 174.900 -0.162 0.000 0.981 292 G CA 0.031 45.103 45.100 -0.047 0.000 0.665 292 G HN 0.547 nan 8.290 nan 0.000 0.528 293 Y N 0.488 120.804 120.300 0.027 0.000 2.492 293 Y HA 0.619 5.170 4.550 0.000 0.000 0.346 293 Y C 0.550 176.559 175.900 0.183 0.000 0.997 293 Y CA -0.487 57.668 58.100 0.091 0.000 1.025 293 Y CB 2.014 40.504 38.460 0.050 0.000 1.263 293 Y HN 0.419 nan 8.280 nan 0.000 0.454 294 S N 2.022 117.958 115.700 0.394 0.000 2.672 294 S HA 0.747 5.217 4.470 0.001 0.000 0.276 294 S C -0.636 174.198 174.600 0.391 0.000 1.207 294 S CA -0.759 57.645 58.200 0.340 0.000 1.002 294 S CB 1.019 64.381 63.200 0.269 0.000 0.998 294 S HN 0.521 nan 8.310 nan 0.000 0.542 295 I N 1.997 122.753 120.570 0.310 0.000 2.312 295 I HA 0.212 4.382 4.170 0.001 0.000 0.290 295 I C 0.598 176.785 176.117 0.116 0.000 1.008 295 I CA -0.519 60.888 61.300 0.178 0.000 1.226 295 I CB 1.037 39.163 38.000 0.210 0.000 1.371 295 I HN 0.648 nan 8.210 nan 0.000 0.468 296 L N 5.730 126.933 121.223 -0.033 0.000 2.341 296 L HA 0.285 4.626 4.340 0.001 0.000 0.214 296 L C 1.171 177.762 176.870 -0.465 0.000 1.115 296 L CA 0.389 55.164 54.840 -0.107 0.000 0.820 296 L CB -0.356 41.660 42.059 -0.071 0.000 0.944 296 L HN 0.909 nan 8.230 nan 0.000 0.452 297 G N -1.226 107.106 108.800 -0.780 0.000 2.334 297 G HA2 0.133 4.094 3.960 0.001 0.000 0.249 297 G HA3 0.133 4.094 3.960 0.001 0.000 0.249 297 G C -1.967 172.706 174.900 -0.379 0.000 1.327 297 G CA -0.173 44.284 45.100 -1.070 0.000 0.979 297 G HN 0.024 nan 8.290 nan 0.000 0.471 298 Y N -2.456 117.622 120.300 -0.371 0.000 2.713 298 Y HA 0.818 5.369 4.550 0.001 0.000 0.335 298 Y C -0.612 175.242 175.900 -0.078 0.000 1.222 298 Y CA -0.858 57.131 58.100 -0.185 0.000 1.061 298 Y CB 0.990 39.370 38.460 -0.134 0.000 1.314 298 Y HN 0.698 nan 8.280 nan 0.000 0.453 299 T N 2.829 117.433 114.554 0.083 0.000 2.824 299 T HA 0.622 4.973 4.350 0.001 0.000 0.282 299 T C -0.601 174.205 174.700 0.176 0.000 0.993 299 T CA -0.475 61.635 62.100 0.017 0.000 0.967 299 T CB 1.005 69.859 68.868 -0.023 0.000 0.960 299 T HN 0.577 nan 8.240 nan 0.000 0.441 300 I N 3.297 123.942 120.570 0.125 0.000 2.331 300 I HA 0.345 4.516 4.170 0.001 0.000 0.292 300 I C 0.301 176.454 176.117 0.060 0.000 0.998 300 I CA -0.532 60.861 61.300 0.156 0.000 1.267 300 I CB 0.885 39.004 38.000 0.198 0.000 1.386 300 I HN 0.306 nan 8.210 nan 0.000 0.476 301 K N 5.287 125.714 120.400 0.045 0.000 2.425 301 K HA 0.481 4.801 4.320 0.001 0.000 0.259 301 K C -0.101 176.478 176.600 -0.034 0.000 0.978 301 K CA -0.491 55.788 56.287 -0.013 0.000 0.883 301 K CB 1.970 34.438 32.500 -0.053 0.000 1.110 301 K HN 0.794 nan 8.250 nan 0.000 0.436 302 G N 2.341 111.105 108.800 -0.061 0.000 2.335 302 G HA2 0.082 4.042 3.960 0.001 0.000 0.314 302 G HA3 0.082 4.042 3.960 0.001 0.000 0.314 302 G C -0.696 174.174 174.900 -0.049 0.000 1.129 302 G CA -0.339 44.706 45.100 -0.091 0.000 0.912 302 G HN 0.539 nan 8.290 nan 0.000 0.443 303 Q N 3.071 122.844 119.800 -0.044 0.000 2.337 303 Q HA 0.300 4.640 4.340 0.001 0.000 0.255 303 Q C -0.673 175.297 176.000 -0.050 0.000 0.997 303 Q CA -0.289 55.495 55.803 -0.032 0.000 0.925 303 Q CB 0.526 29.255 28.738 -0.015 0.000 1.212 303 Q HN 0.454 nan 8.270 nan 0.000 0.436 304 L N 4.650 125.845 121.223 -0.047 0.000 2.272 304 L HA 0.477 4.817 4.340 0.001 0.000 0.289 304 L C -0.529 176.263 176.870 -0.130 0.000 1.032 304 L CA -0.833 53.969 54.840 -0.062 0.000 0.810 304 L CB 1.527 43.599 42.059 0.023 0.000 1.205 304 L HN 0.362 nan 8.230 nan 0.000 0.422 305 V N 2.273 122.001 119.914 -0.310 0.000 2.547 305 V HA 0.523 4.644 4.120 0.001 0.000 0.299 305 V C 0.079 175.924 176.094 -0.415 0.000 1.040 305 V CA -0.251 61.821 62.300 -0.380 0.000 0.913 305 V CB 2.091 33.615 31.823 -0.497 0.000 0.992 305 V HN 0.837 nan 8.190 nan 0.000 0.449 306 S N 3.701 119.303 115.700 -0.164 0.000 2.599 306 S HA 0.735 5.205 4.470 0.001 0.000 0.294 306 S C -1.017 173.630 174.600 0.080 0.000 1.094 306 S CA -1.005 57.186 58.200 -0.014 0.000 0.931 306 S CB 1.952 65.168 63.200 0.025 0.000 1.093 306 S HN 0.564 nan 8.310 nan 0.000 0.488 307 K N 1.546 122.043 120.400 0.161 0.000 2.464 307 K HA 0.405 4.725 4.320 0.001 0.000 0.253 307 K C -1.087 175.618 176.600 0.174 0.000 0.933 307 K CA -0.658 55.733 56.287 0.174 0.000 0.801 307 K CB 2.368 35.006 32.500 0.230 0.000 1.271 307 K HN 0.503 nan 8.250 nan 0.000 0.430 308 K N 4.098 124.583 120.400 0.141 0.000 2.316 308 K HA 0.414 4.735 4.320 0.001 0.000 0.267 308 K C -0.827 175.862 176.600 0.149 0.000 1.025 308 K CA -0.361 56.019 56.287 0.155 0.000 0.896 308 K CB 0.493 33.055 32.500 0.104 0.000 1.124 308 K HN 0.487 nan 8.250 nan 0.000 0.451 309 L N 2.415 123.779 121.223 0.234 0.000 2.319 309 L HA 0.538 4.878 4.340 0.001 0.000 0.267 309 L C -0.316 176.654 176.870 0.167 0.000 1.011 309 L CA -0.982 53.914 54.840 0.093 0.000 0.818 309 L CB 2.376 44.447 42.059 0.020 0.000 1.316 309 L HN 0.571 nan 8.230 nan 0.000 0.432 310 T N 0.937 115.412 114.554 -0.131 0.000 2.848 310 T HA 0.660 5.010 4.350 0.001 0.000 0.285 310 T C -0.988 173.522 174.700 -0.316 0.000 0.995 310 T CA -0.380 61.734 62.100 0.023 0.000 0.970 310 T CB 1.105 70.013 68.868 0.066 0.000 0.976 310 T HN 0.116 nan 8.240 nan 0.000 0.441 311 F N 1.712 121.809 119.950 0.246 0.000 2.551 311 F HA 0.580 5.107 4.527 0.000 0.000 0.316 311 F C -0.366 175.541 175.800 0.179 0.000 1.089 311 F CA -1.269 56.818 58.000 0.145 0.000 0.915 311 F CB 1.574 40.588 39.000 0.025 0.000 1.186 311 F HN 0.326 nan 8.300 nan 0.000 0.456 312 L N 4.875 126.211 121.223 0.188 0.000 2.283 312 L HA 0.534 4.874 4.340 0.001 0.000 0.287 312 L C -0.910 176.007 176.870 0.077 0.000 1.073 312 L CA 0.173 54.943 54.840 -0.117 0.000 0.822 312 L CB -0.271 41.578 42.059 -0.350 0.000 1.186 312 L HN 0.429 nan 8.230 nan 0.000 0.436 313 I N 4.631 125.308 120.570 0.177 0.000 2.439 313 I HA 0.269 4.439 4.170 0.001 0.000 0.283 313 I C 0.374 176.590 176.117 0.165 0.000 1.023 313 I CA -0.684 60.719 61.300 0.172 0.000 1.100 313 I CB 1.448 39.553 38.000 0.175 0.000 1.238 313 I HN 0.646 nan 8.210 nan 0.000 0.445 314 S N 4.440 120.183 115.700 0.072 0.000 3.631 314 S HA -0.199 4.272 4.470 0.001 0.000 0.366 314 S C 1.210 175.840 174.600 0.051 0.000 0.993 314 S CA 0.842 59.076 58.200 0.057 0.000 1.167 314 S CB -1.198 62.042 63.200 0.065 0.000 0.909 314 S HN 1.388 nan 8.310 nan 0.000 0.478 315 G N -0.329 108.468 108.800 -0.005 0.000 2.184 315 G HA2 -0.321 3.639 3.960 0.001 0.000 0.264 315 G HA3 -0.321 3.639 3.960 0.001 0.000 0.264 315 G C -0.160 174.687 174.900 -0.088 0.000 0.975 315 G CA 0.928 45.999 45.100 -0.049 0.000 0.642 315 G HN 0.711 nan 8.290 nan 0.000 0.536 316 K N -0.821 119.533 120.400 -0.076 0.000 2.375 316 K HA 0.588 4.909 4.320 0.001 0.000 0.249 316 K C -1.010 175.408 176.600 -0.303 0.000 0.942 316 K CA -0.964 55.215 56.287 -0.178 0.000 0.806 316 K CB 1.580 33.960 32.500 -0.200 0.000 1.227 316 K HN 0.090 nan 8.250 nan 0.000 0.430 317 Y N 1.144 121.298 120.300 -0.243 0.000 2.313 317 Y HA 0.265 4.815 4.550 0.000 0.000 0.332 317 Y C -0.512 175.182 175.900 -0.345 0.000 1.071 317 Y CA -0.079 57.942 58.100 -0.131 0.000 1.169 317 Y CB 0.668 39.090 38.460 -0.063 0.000 1.192 317 Y HN 0.375 nan 8.280 nan 0.000 0.487 318 Y N 1.145 121.641 120.300 0.327 0.000 2.425 318 Y HA 0.456 5.006 4.550 -0.000 0.000 0.344 318 Y C -0.571 175.559 175.900 0.384 0.000 0.969 318 Y CA -1.374 56.896 58.100 0.283 0.000 1.052 318 Y CB 1.975 40.604 38.460 0.283 0.000 1.215 318 Y HN 0.556 nan 8.280 nan 0.000 0.451 319 E N 0.713 121.121 120.200 0.345 0.000 2.288 319 E HA 0.899 5.249 4.350 0.001 0.000 0.268 319 E C -0.669 175.936 176.600 0.008 0.000 0.885 319 E CA -1.022 55.560 56.400 0.304 0.000 0.767 319 E CB 2.269 32.083 29.700 0.191 0.000 1.220 319 E HN 0.775 nan 8.360 nan 0.000 0.427 320 G N 0.969 109.804 108.800 0.058 0.000 2.601 320 G HA2 0.517 4.478 3.960 0.001 0.000 0.291 320 G HA3 0.517 4.478 3.960 0.001 0.000 0.291 320 G C -1.414 173.598 174.900 0.187 0.000 1.456 320 G CA -1.023 43.991 45.100 -0.142 0.000 0.804 320 G HN 0.525 nan 8.290 nan 0.000 0.499 321 I N 1.003 121.639 120.570 0.110 0.000 2.354 321 I HA 0.486 4.657 4.170 0.001 0.000 0.292 321 I C 0.273 176.500 176.117 0.184 0.000 0.989 321 I CA -1.056 60.339 61.300 0.158 0.000 1.188 321 I CB 1.752 39.806 38.000 0.090 0.000 1.342 321 I HN 0.425 nan 8.210 nan 0.000 0.457 322 V N 2.272 122.332 119.914 0.243 0.000 2.715 322 V HA 0.734 4.854 4.120 0.001 0.000 0.310 322 V C -0.208 176.020 176.094 0.223 0.000 1.054 322 V CA -0.285 62.156 62.300 0.234 0.000 0.928 322 V CB 1.777 33.774 31.823 0.289 0.000 1.007 322 V HN 0.677 nan 8.190 nan 0.000 0.437 323 S N 2.677 118.505 115.700 0.213 0.000 2.568 323 S HA 0.923 5.393 4.470 0.001 0.000 0.293 323 S C -1.169 173.693 174.600 0.436 0.000 1.089 323 S CA -0.530 57.800 58.200 0.217 0.000 0.945 323 S CB 1.633 64.926 63.200 0.156 0.000 1.077 323 S HN 1.195 nan 8.310 nan 0.000 0.485 324 Y N -0.548 119.931 120.300 0.299 0.000 2.655 324 Y HA 0.688 5.239 4.550 0.000 0.000 0.336 324 Y C -0.837 175.156 175.900 0.155 0.000 1.154 324 Y CA -1.299 56.992 58.100 0.318 0.000 1.055 324 Y CB 0.960 39.562 38.460 0.236 0.000 1.295 324 Y HN 0.547 nan 8.280 nan 0.000 0.465 325 Q N 2.016 121.928 119.800 0.186 0.000 2.314 325 Q HA 0.314 4.655 4.340 0.001 0.000 0.259 325 Q C 0.089 176.168 176.000 0.132 0.000 0.951 325 Q CA -0.530 55.295 55.803 0.036 0.000 0.909 325 Q CB 1.633 30.320 28.738 -0.085 0.000 1.236 325 Q HN 0.879 nan 8.270 nan 0.000 0.444 326 K N 1.393 121.832 120.400 0.066 0.000 2.284 326 K HA 0.098 4.418 4.320 0.001 0.000 0.198 326 K C -0.349 176.278 176.600 0.045 0.000 1.048 326 K CA 0.769 57.125 56.287 0.115 0.000 0.987 326 K CB 0.561 33.120 32.500 0.098 0.000 0.800 326 K HN 0.676 nan 8.250 nan 0.000 0.486 327 S N -1.469 114.224 115.700 -0.011 0.000 2.615 327 S HA 0.514 4.985 4.470 0.001 0.000 0.269 327 S C -1.166 173.375 174.600 -0.098 0.000 1.161 327 S CA -0.987 57.181 58.200 -0.053 0.000 0.817 327 S CB 1.937 65.140 63.200 0.005 0.000 1.131 327 S HN -0.092 nan 8.310 nan 0.000 0.467 331 Y N 6.583 126.888 120.300 0.008 0.000 2.402 331 Y HA 0.572 5.122 4.550 0.001 0.000 0.332 331 Y C -2.282 173.602 175.900 -0.026 0.000 0.960 331 Y CA -2.430 55.660 58.100 -0.017 0.000 1.228 331 Y CB 1.290 39.743 38.460 -0.012 0.000 1.120 331 Y HN 0.264 nan 8.280 nan 0.000 0.491 332 P HA -0.015 nan 4.420 nan 0.000 0.269 332 P C -0.304 176.857 177.300 -0.231 0.000 1.209 332 P CA -0.063 62.893 63.100 -0.240 0.000 0.776 332 P CB 0.666 31.994 31.700 -0.620 0.000 0.876 333 N N 2.425 120.978 118.700 -0.245 0.000 2.609 333 N HA 0.162 4.902 4.740 0.001 0.000 0.234 333 N C -1.389 174.059 175.510 -0.103 0.000 1.001 333 N CA -0.386 52.594 53.050 -0.116 0.000 0.926 333 N CB -0.350 38.089 38.487 -0.080 0.000 1.130 333 N HN 0.183 nan 8.380 nan 0.000 0.510 334 Y N 2.185 122.531 120.300 0.076 0.000 2.299 334 Y HA 0.299 4.850 4.550 0.001 0.000 0.326 334 Y C -0.261 175.818 175.900 0.298 0.000 1.164 334 Y CA -0.339 57.839 58.100 0.129 0.000 1.234 334 Y CB 0.771 39.186 38.460 -0.075 0.000 1.219 334 Y HN 0.360 nan 8.280 nan 0.000 0.497 335 Y N 1.568 122.123 120.300 0.425 0.000 2.425 335 Y HA 0.493 5.043 4.550 0.001 0.000 0.344 335 Y C -0.053 176.008 175.900 0.268 0.000 0.969 335 Y CA -0.720 57.565 58.100 0.309 0.000 1.052 335 Y CB 1.707 40.265 38.460 0.164 0.000 1.215 335 Y HN 0.662 nan 8.280 nan 0.000 0.451 336 S N 0.000 115.422 115.700 -0.463 0.000 2.498 336 S HA 0.000 4.470 4.470 0.001 0.000 0.327 336 S CA 0.000 57.831 58.200 -0.615 0.000 1.107 336 S CB 0.000 62.791 63.200 -0.682 0.000 0.593 336 S HN 0.000 nan 8.310 nan 0.000 0.517