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 1gze_1_C DATA FIRST_RESID 42 DATA SEQUENCE YSNTYQEFTN IDQAKAWGNA QYKKYGLSKS EKEAIVSYTK SASEINGKLR DATA SEQUENCE QNKGVINGFP SNLIKQVELL DKSFNKMKTP ENIMLFRGDD PAYLGTEFQN DATA SEQUENCE TLLNSNGTIN KTAFEKAKAK FLNKDRLEYG YISTSCMNVS QFAGRPIITK DATA SEQUENCE FKVAKGSKAG YIDPISAFAG QLEMLLPRHS TYHIDDMRLS SDGKQIIITA DATA SEQUENCE TMMGTAINPK 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 42 Y HA 0.000 nan 4.550 nan 0.000 0.201 42 Y C 0.000 175.930 175.900 0.050 0.000 1.272 42 Y CA 0.000 58.112 58.100 0.020 0.000 1.940 42 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 43 S N 0.617 116.455 115.700 0.230 0.000 2.506 43 S HA 0.279 4.749 4.470 0.001 0.000 0.230 43 S C 0.072 174.775 174.600 0.172 0.000 1.066 43 S CA 0.399 58.697 58.200 0.163 0.000 0.940 43 S CB 0.007 63.280 63.200 0.121 0.000 0.818 43 S HN 0.676 nan 8.310 nan 0.000 0.518 44 N N 0.911 119.755 118.700 0.239 0.000 2.453 44 N HA 0.325 5.065 4.740 0.001 0.000 0.290 44 N C -1.316 174.295 175.510 0.169 0.000 1.250 44 N CA -0.319 52.816 53.050 0.141 0.000 0.815 44 N CB 1.285 39.789 38.487 0.028 0.000 1.381 44 N HN 0.179 nan 8.380 nan 0.000 0.510 45 T N 0.114 114.675 114.554 0.011 0.000 2.794 45 T HA 0.357 4.707 4.350 0.001 0.000 0.296 45 T C -0.424 174.176 174.700 -0.168 0.000 0.949 45 T CA -0.081 62.021 62.100 0.005 0.000 1.101 45 T CB -0.263 68.589 68.868 -0.027 0.000 0.905 45 T HN 0.249 nan 8.240 nan 0.000 0.516 46 Y N 1.373 121.633 120.300 -0.066 0.000 2.360 46 Y HA 0.402 4.953 4.550 0.002 0.000 0.337 46 Y C 0.693 176.513 175.900 -0.134 0.000 1.039 46 Y CA -1.185 56.864 58.100 -0.086 0.000 1.109 46 Y CB 1.715 40.124 38.460 -0.086 0.000 1.201 46 Y HN 0.644 nan 8.280 nan 0.000 0.458 47 Q N 2.509 122.239 119.800 -0.116 0.000 2.354 47 Q HA 0.263 4.604 4.340 0.001 0.000 0.244 47 Q C -1.047 174.768 176.000 -0.309 0.000 0.969 47 Q CA -0.343 55.299 55.803 -0.268 0.000 0.885 47 Q CB 0.961 29.426 28.738 -0.454 0.000 1.241 47 Q HN 0.751 nan 8.270 nan 0.000 0.461 48 E N 3.095 123.069 120.200 -0.375 0.000 2.317 48 E HA 0.238 4.589 4.350 0.001 0.000 0.270 48 E C -1.501 174.906 176.600 -0.321 0.000 0.899 48 E CA -0.567 55.678 56.400 -0.257 0.000 0.814 48 E CB 0.665 30.355 29.700 -0.017 0.000 1.296 48 E HN 0.523 nan 8.360 nan 0.000 0.404 49 F N 1.594 121.507 119.950 -0.063 0.000 2.459 49 F HA 0.156 4.684 4.527 0.001 0.000 0.346 49 F C 1.860 177.617 175.800 -0.072 0.000 1.128 49 F CA 0.222 58.173 58.000 -0.082 0.000 1.268 49 F CB 1.382 40.323 39.000 -0.098 0.000 1.161 49 F HN 0.472 nan 8.300 nan 0.000 0.583 50 T N -2.001 112.635 114.554 0.137 0.000 3.091 50 T HA 0.168 4.519 4.350 0.001 0.000 0.277 50 T C -0.078 174.647 174.700 0.042 0.000 0.996 50 T CA -0.410 61.719 62.100 0.048 0.000 0.897 50 T CB -0.496 68.388 68.868 0.026 0.000 1.109 50 T HN 0.603 nan 8.240 nan 0.000 0.534 51 N N 0.987 119.729 118.700 0.070 0.000 2.480 51 N HA 0.221 4.961 4.740 0.001 0.000 0.289 51 N C 0.650 176.158 175.510 -0.003 0.000 1.073 51 N CA -0.542 52.525 53.050 0.027 0.000 0.885 51 N CB 1.445 39.951 38.487 0.032 0.000 1.421 51 N HN -0.136 nan 8.380 nan 0.000 0.503 52 I N 2.460 123.020 120.570 -0.017 0.000 2.143 52 I HA -0.330 3.841 4.170 0.001 0.000 0.245 52 I C 1.533 177.623 176.117 -0.045 0.000 1.068 52 I CA 1.620 62.903 61.300 -0.030 0.000 1.326 52 I CB -0.615 37.370 38.000 -0.025 0.000 1.028 52 I HN 0.663 nan 8.210 nan 0.000 0.412 53 D N 0.267 120.645 120.400 -0.036 0.000 2.077 53 D HA -0.210 4.431 4.640 0.001 0.000 0.193 53 D C 2.128 178.385 176.300 -0.073 0.000 0.989 53 D CA 1.146 55.121 54.000 -0.041 0.000 0.831 53 D CB -0.440 40.346 40.800 -0.024 0.000 0.979 53 D HN 0.437 nan 8.370 nan 0.000 0.449 54 Q N 0.174 119.936 119.800 -0.064 0.000 2.248 54 Q HA -0.146 4.195 4.340 0.001 0.000 0.208 54 Q C 2.021 177.836 176.000 -0.308 0.000 0.984 54 Q CA 1.243 56.994 55.803 -0.088 0.000 0.875 54 Q CB -0.064 28.682 28.738 0.014 0.000 0.910 54 Q HN 0.229 nan 8.270 nan 0.000 0.433 55 A N 0.998 123.579 122.820 -0.398 0.000 1.929 55 A HA -0.169 4.151 4.320 0.001 0.000 0.216 55 A C 1.815 179.163 177.584 -0.393 0.000 1.176 55 A CA 1.200 52.800 52.037 -0.729 0.000 0.628 55 A CB -0.125 18.653 19.000 -0.370 0.000 0.816 55 A HN 0.195 nan 8.150 nan 0.000 0.444 56 K N 0.074 120.364 120.400 -0.184 0.000 2.057 56 K HA 0.026 4.347 4.320 0.001 0.000 0.206 56 K C 2.312 178.795 176.600 -0.196 0.000 1.050 56 K CA 0.901 57.119 56.287 -0.114 0.000 0.935 56 K CB -0.385 32.106 32.500 -0.016 0.000 0.715 56 K HN 0.405 nan 8.250 nan 0.000 0.439 57 A N 1.774 124.508 122.820 -0.143 0.000 1.849 57 A HA -0.250 4.070 4.320 0.001 0.000 0.216 57 A C 1.963 179.470 177.584 -0.128 0.000 1.225 57 A CA 1.840 53.815 52.037 -0.103 0.000 0.653 57 A CB -1.475 17.497 19.000 -0.047 0.000 0.844 57 A HN 0.634 nan 8.150 nan 0.000 0.453 58 W N 0.656 121.784 121.300 -0.287 0.000 2.292 58 W HA -0.217 4.444 4.660 0.002 0.000 0.304 58 W C 2.164 178.482 176.519 -0.334 0.000 1.228 58 W CA 2.594 59.799 57.345 -0.233 0.000 1.241 58 W CB -0.479 28.861 29.460 -0.200 0.000 1.142 58 W HN 0.339 nan 8.180 nan 0.000 0.520 59 G N -0.296 108.290 108.800 -0.357 0.000 2.404 59 G HA2 -0.326 3.634 3.960 0.001 0.000 0.215 59 G HA3 -0.326 3.634 3.960 0.001 0.000 0.215 59 G C 1.213 175.597 174.900 -0.860 0.000 1.174 59 G CA 1.262 45.736 45.100 -1.044 0.000 0.780 59 G HN 0.471 nan 8.290 nan 0.000 0.537 60 N N 0.934 119.318 118.700 -0.528 0.000 2.244 60 N HA 0.018 4.759 4.740 0.001 0.000 0.183 60 N C 2.359 177.718 175.510 -0.252 0.000 1.016 60 N CA 0.692 53.607 53.050 -0.226 0.000 0.866 60 N CB -0.137 38.279 38.487 -0.119 0.000 0.980 60 N HN 0.334 nan 8.380 nan 0.000 0.430 61 A N 0.550 123.166 122.820 -0.340 0.000 2.178 61 A HA -0.120 4.201 4.320 0.001 0.000 0.218 61 A C 1.884 179.196 177.584 -0.454 0.000 1.157 61 A CA 1.117 52.946 52.037 -0.345 0.000 0.689 61 A CB 0.016 18.810 19.000 -0.342 0.000 0.787 61 A HN 0.207 nan 8.150 nan 0.000 0.465 62 Q N -2.499 116.949 119.800 -0.587 0.000 2.394 62 Q HA 0.040 4.381 4.340 0.001 0.000 0.218 62 Q C 1.768 177.168 176.000 -1.000 0.000 0.907 62 Q CA 0.863 56.268 55.803 -0.664 0.000 0.919 62 Q CB -0.550 27.792 28.738 -0.661 0.000 1.051 62 Q HN 0.792 nan 8.270 nan 0.000 0.538 63 Y N 2.452 122.202 120.300 -0.916 0.000 2.200 63 Y HA -0.069 4.482 4.550 0.001 0.000 0.290 63 Y C 2.070 177.635 175.900 -0.558 0.000 1.137 63 Y CA 1.474 59.033 58.100 -0.902 0.000 1.163 63 Y CB 0.031 38.328 38.460 -0.272 0.000 0.988 63 Y HN -0.071 nan 8.280 nan 0.000 0.518 64 K N 0.382 120.514 120.400 -0.447 0.000 2.520 64 K HA -0.143 4.178 4.320 0.001 0.000 0.197 64 K C 1.240 177.627 176.600 -0.354 0.000 1.043 64 K CA 1.260 57.315 56.287 -0.386 0.000 0.944 64 K CB 0.012 32.379 32.500 -0.220 0.000 0.770 64 K HN 0.397 nan 8.250 nan 0.000 0.480 65 K N -1.461 118.700 120.400 -0.399 0.000 2.380 65 K HA 0.036 4.356 4.320 0.001 0.000 0.198 65 K C 1.090 177.639 176.600 -0.085 0.000 1.070 65 K CA -0.126 56.027 56.287 -0.224 0.000 1.040 65 K CB 0.281 32.674 32.500 -0.178 0.000 0.903 65 K HN -0.017 nan 8.250 nan 0.000 0.549 66 Y N 1.572 121.779 120.300 -0.155 0.000 2.034 66 Y HA -0.080 4.471 4.550 0.001 0.000 0.269 66 Y C 1.779 177.609 175.900 -0.117 0.000 1.125 66 Y CA 1.322 59.358 58.100 -0.108 0.000 1.097 66 Y CB -0.986 37.432 38.460 -0.070 0.000 0.978 66 Y HN 0.295 nan 8.280 nan 0.000 0.480 67 G N -0.041 108.762 108.800 0.005 0.000 2.370 67 G HA2 -0.225 3.736 3.960 0.001 0.000 0.268 67 G HA3 -0.225 3.736 3.960 0.001 0.000 0.268 67 G C -0.442 174.453 174.900 -0.008 0.000 1.122 67 G CA -0.038 45.039 45.100 -0.037 0.000 0.963 67 G HN 0.240 nan 8.290 nan 0.000 0.500 68 L N 0.819 122.046 121.223 0.007 0.000 2.464 68 L HA 0.572 4.913 4.340 0.001 0.000 0.264 68 L C 1.525 178.393 176.870 -0.005 0.000 1.199 68 L CA 0.440 55.283 54.840 0.004 0.000 0.818 68 L CB 1.010 43.087 42.059 0.031 0.000 1.102 68 L HN 0.603 nan 8.230 nan 0.000 0.473 69 S N 0.753 116.446 115.700 -0.010 0.000 2.617 69 S HA 0.178 4.648 4.470 0.001 0.000 0.269 69 S C 0.804 175.404 174.600 -0.001 0.000 1.292 69 S CA -0.542 57.653 58.200 -0.007 0.000 1.010 69 S CB 1.106 64.300 63.200 -0.010 0.000 0.944 69 S HN 0.660 nan 8.310 nan 0.000 0.536 70 K N 0.831 121.233 120.400 0.003 0.000 2.211 70 K HA -0.075 4.246 4.320 0.001 0.000 0.203 70 K C 2.000 178.604 176.600 0.006 0.000 1.050 70 K CA 1.423 57.715 56.287 0.008 0.000 0.945 70 K CB -0.570 31.935 32.500 0.008 0.000 0.732 70 K HN 0.815 nan 8.250 nan 0.000 0.451 71 S N 0.742 116.444 115.700 0.002 0.000 2.402 71 S HA -0.099 4.372 4.470 0.001 0.000 0.229 71 S C 1.635 176.232 174.600 -0.004 0.000 1.021 71 S CA 0.867 59.069 58.200 0.003 0.000 0.974 71 S CB -0.133 63.069 63.200 0.004 0.000 0.800 71 S HN 0.385 nan 8.310 nan 0.000 0.484 72 E N 1.809 122.000 120.200 -0.015 0.000 2.046 72 E HA -0.037 4.314 4.350 0.001 0.000 0.190 72 E C 2.026 178.602 176.600 -0.040 0.000 0.982 72 E CA 0.836 57.212 56.400 -0.039 0.000 0.800 72 E CB -0.150 29.517 29.700 -0.056 0.000 0.756 72 E HN 0.511 nan 8.360 nan 0.000 0.449 73 K N 0.924 121.316 120.400 -0.013 0.000 2.211 73 K HA -0.145 4.176 4.320 0.001 0.000 0.204 73 K C 1.978 178.582 176.600 0.007 0.000 1.047 73 K CA 0.935 57.228 56.287 0.009 0.000 0.935 73 K CB 0.019 32.544 32.500 0.042 0.000 0.728 73 K HN 0.102 nan 8.250 nan 0.000 0.452 74 E N 0.538 120.743 120.200 0.008 0.000 2.152 74 E HA -0.103 4.247 4.350 0.001 0.000 0.192 74 E C 2.083 178.698 176.600 0.024 0.000 0.983 74 E CA 0.831 57.242 56.400 0.018 0.000 0.818 74 E CB 0.014 29.726 29.700 0.019 0.000 0.758 74 E HN 0.322 nan 8.360 nan 0.000 0.467 75 A N 1.463 124.286 122.820 0.006 0.000 1.858 75 A HA -0.176 4.145 4.320 0.001 0.000 0.216 75 A C 2.178 179.766 177.584 0.007 0.000 1.190 75 A CA 1.164 53.202 52.037 0.003 0.000 0.617 75 A CB -0.583 18.396 19.000 -0.035 0.000 0.827 75 A HN 0.091 nan 8.150 nan 0.000 0.443 76 I N -0.000 120.547 120.570 -0.038 0.000 2.113 76 I HA -0.253 3.917 4.170 0.001 0.000 0.242 76 I C 2.459 178.629 176.117 0.088 0.000 1.064 76 I CA 1.403 62.690 61.300 -0.022 0.000 1.320 76 I CB -0.794 37.173 38.000 -0.055 0.000 1.028 76 I HN 0.137 nan 8.210 nan 0.000 0.406 77 V N -0.385 119.569 119.914 0.066 0.000 2.332 77 V HA -0.329 3.791 4.120 0.001 0.000 0.248 77 V C 2.642 178.826 176.094 0.149 0.000 1.055 77 V CA 2.171 64.533 62.300 0.104 0.000 1.038 77 V CB -0.925 30.935 31.823 0.061 0.000 0.651 77 V HN 0.543 nan 8.190 nan 0.000 0.450 78 S N -1.229 114.540 115.700 0.115 0.000 2.359 78 S HA -0.274 4.196 4.470 0.001 0.000 0.224 78 S C 1.980 176.646 174.600 0.110 0.000 1.035 78 S CA 2.113 60.377 58.200 0.106 0.000 1.018 78 S CB -0.444 62.810 63.200 0.091 0.000 0.876 78 S HN 0.671 nan 8.310 nan 0.000 0.448 79 Y N 2.558 122.856 120.300 -0.003 0.000 2.089 79 Y HA -0.157 4.393 4.550 0.001 0.000 0.282 79 Y C 2.816 178.718 175.900 0.003 0.000 1.139 79 Y CA 2.569 60.656 58.100 -0.022 0.000 1.123 79 Y CB -1.305 37.096 38.460 -0.098 0.000 0.980 79 Y HN 0.463 nan 8.280 nan 0.000 0.493 80 T N -1.706 112.851 114.554 0.005 0.000 3.052 80 T HA -0.187 4.164 4.350 0.001 0.000 0.270 80 T C 1.757 176.400 174.700 -0.095 0.000 1.147 80 T CA 1.649 63.713 62.100 -0.059 0.000 1.089 80 T CB -0.375 68.574 68.868 0.134 0.000 0.875 80 T HN 0.423 nan 8.240 nan 0.000 0.541 81 K N 0.902 121.246 120.400 -0.094 0.000 2.308 81 K HA 0.110 4.431 4.320 0.001 0.000 0.197 81 K C 0.441 176.907 176.600 -0.222 0.000 1.049 81 K CA 0.801 56.956 56.287 -0.221 0.000 0.991 81 K CB 0.532 32.968 32.500 -0.107 0.000 0.836 81 K HN 0.472 nan 8.250 nan 0.000 0.500 82 S N -0.827 114.761 115.700 -0.187 0.000 2.598 82 S HA 0.359 4.830 4.470 0.001 0.000 0.209 82 S C 0.376 174.857 174.600 -0.198 0.000 1.029 82 S CA -0.379 57.724 58.200 -0.161 0.000 1.172 82 S CB 1.137 64.281 63.200 -0.092 0.000 1.427 82 S HN 0.218 nan 8.310 nan 0.000 0.418 83 A N 2.269 124.866 122.820 -0.372 0.000 1.877 83 A HA 0.007 4.328 4.320 0.001 0.000 0.216 83 A C 2.255 179.749 177.584 -0.148 0.000 1.186 83 A CA 2.002 53.717 52.037 -0.536 0.000 0.620 83 A CB -1.079 17.404 19.000 -0.862 0.000 0.822 83 A HN 0.588 nan 8.150 nan 0.000 0.443 84 S N -0.077 115.560 115.700 -0.105 0.000 2.353 84 S HA -0.226 4.245 4.470 0.001 0.000 0.222 84 S C 1.992 176.589 174.600 -0.005 0.000 1.035 84 S CA 1.811 59.997 58.200 -0.023 0.000 1.025 84 S CB -0.406 62.777 63.200 -0.029 0.000 0.902 84 S HN 0.866 nan 8.310 nan 0.000 0.440 85 E N 1.395 121.575 120.200 -0.034 0.000 2.118 85 E HA -0.144 4.207 4.350 0.001 0.000 0.195 85 E C 1.776 178.357 176.600 -0.031 0.000 0.992 85 E CA 1.347 57.724 56.400 -0.038 0.000 0.804 85 E CB -0.431 29.236 29.700 -0.055 0.000 0.741 85 E HN 0.576 nan 8.360 nan 0.000 0.458 86 I N 0.625 121.208 120.570 0.021 0.000 2.206 86 I HA -0.188 3.983 4.170 0.001 0.000 0.239 86 I C 2.234 178.449 176.117 0.163 0.000 1.078 86 I CA 1.394 62.752 61.300 0.096 0.000 1.367 86 I CB -0.559 37.592 38.000 0.252 0.000 1.078 86 I HN 0.192 nan 8.210 nan 0.000 0.413 87 N N 0.837 119.675 118.700 0.231 0.000 2.069 87 N HA -0.168 4.573 4.740 0.001 0.000 0.191 87 N C 1.978 177.575 175.510 0.145 0.000 1.031 87 N CA 1.285 54.479 53.050 0.239 0.000 0.852 87 N CB -0.343 38.295 38.487 0.252 0.000 1.018 87 N HN 0.416 nan 8.380 nan 0.000 0.423 88 G N 1.914 110.768 108.800 0.089 0.000 2.491 88 G HA2 -0.285 3.676 3.960 0.001 0.000 0.218 88 G HA3 -0.285 3.676 3.960 0.001 0.000 0.218 88 G C 1.496 176.413 174.900 0.029 0.000 1.180 88 G CA 0.745 45.877 45.100 0.055 0.000 0.774 88 G HN 0.145 nan 8.290 nan 0.000 0.562 89 K N -0.009 120.373 120.400 -0.031 0.000 2.152 89 K HA 0.084 4.404 4.320 0.001 0.000 0.206 89 K C 2.530 179.142 176.600 0.019 0.000 1.048 89 K CA 0.555 56.773 56.287 -0.115 0.000 0.933 89 K CB -0.375 31.889 32.500 -0.394 0.000 0.721 89 K HN 0.344 nan 8.250 nan 0.000 0.447 90 L N 0.316 121.616 121.223 0.127 0.000 2.201 90 L HA -0.147 4.194 4.340 0.001 0.000 0.212 90 L C 2.418 179.346 176.870 0.096 0.000 1.105 90 L CA 0.909 55.891 54.840 0.236 0.000 0.775 90 L CB -0.073 42.130 42.059 0.241 0.000 0.913 90 L HN 0.159 nan 8.230 nan 0.000 0.440 91 R N -0.831 119.717 120.500 0.081 0.000 2.075 91 R HA -0.066 4.275 4.340 0.001 0.000 0.220 91 R C 2.015 178.284 176.300 -0.052 0.000 1.118 91 R CA 0.551 56.676 56.100 0.041 0.000 0.986 91 R CB -0.305 30.079 30.300 0.140 0.000 0.884 91 R HN 0.405 nan 8.270 nan 0.000 0.439 92 Q N 0.492 120.291 119.800 -0.001 0.000 2.308 92 Q HA -0.084 4.257 4.340 0.001 0.000 0.209 92 Q C 0.611 176.594 176.000 -0.028 0.000 0.985 92 Q CA 1.031 56.829 55.803 -0.007 0.000 0.881 92 Q CB 0.095 28.835 28.738 0.004 0.000 0.917 92 Q HN 0.313 nan 8.270 nan 0.000 0.443 93 N N -0.295 118.382 118.700 -0.038 0.000 2.238 93 N HA 0.081 4.822 4.740 0.001 0.000 0.235 93 N C -0.799 174.601 175.510 -0.184 0.000 1.209 93 N CA 0.039 53.067 53.050 -0.036 0.000 0.879 93 N CB 0.907 39.463 38.487 0.116 0.000 1.136 93 N HN 0.027 nan 8.380 nan 0.000 0.517 94 K N 0.148 120.267 120.400 -0.468 0.000 2.948 94 K HA -0.279 4.042 4.320 0.001 0.000 0.253 94 K C 0.999 177.225 176.600 -0.624 0.000 0.970 94 K CA 0.779 56.361 56.287 -1.175 0.000 0.716 94 K CB -1.385 30.660 32.500 -0.759 0.000 1.249 94 K HN 0.499 nan 8.250 nan 0.000 0.483 95 G N -1.822 106.841 108.800 -0.229 0.000 2.254 95 G HA2 -0.277 3.683 3.960 0.001 0.000 0.225 95 G HA3 -0.277 3.683 3.960 0.001 0.000 0.225 95 G C 0.159 175.008 174.900 -0.085 0.000 1.003 95 G CA -0.248 44.850 45.100 -0.004 0.000 0.622 95 G HN 0.241 nan 8.290 nan 0.000 0.507 96 V N 3.512 123.372 119.914 -0.091 0.000 2.434 96 V HA 0.227 4.348 4.120 0.001 0.000 0.281 96 V C 1.935 177.870 176.094 -0.265 0.000 1.005 96 V CA 1.068 63.294 62.300 -0.124 0.000 1.089 96 V CB 0.305 32.093 31.823 -0.060 0.000 0.978 96 V HN 0.552 nan 8.190 nan 0.000 0.474 97 I N 1.481 121.765 120.570 -0.475 0.000 3.728 97 I HA 0.141 4.311 4.170 0.001 0.000 0.307 97 I C 1.324 177.129 176.117 -0.521 0.000 1.276 97 I CA 0.222 60.917 61.300 -1.007 0.000 1.285 97 I CB -0.325 37.208 38.000 -0.778 0.000 1.038 97 I HN 0.450 nan 8.210 nan 0.000 0.445 98 N N 2.417 120.973 118.700 -0.241 0.000 2.635 98 N HA -0.034 4.707 4.740 0.001 0.000 0.191 98 N C 1.489 176.988 175.510 -0.019 0.000 1.155 98 N CA 1.168 54.158 53.050 -0.100 0.000 0.927 98 N CB -0.094 38.355 38.487 -0.064 0.000 0.976 98 N HN 0.632 nan 8.380 nan 0.000 0.448 99 G N -1.587 107.232 108.800 0.031 0.000 2.945 99 G HA2 0.184 4.145 3.960 0.001 0.000 0.225 99 G HA3 0.184 4.145 3.960 0.001 0.000 0.225 99 G C 0.108 175.208 174.900 0.334 0.000 1.046 99 G CA -0.419 44.779 45.100 0.164 0.000 0.842 99 G HN 0.164 nan 8.290 nan 0.000 0.543 100 F N 1.908 121.870 119.950 0.019 0.000 2.459 100 F HA 0.259 4.787 4.527 0.001 0.000 0.346 100 F C -1.473 174.342 175.800 0.025 0.000 1.128 100 F CA -2.344 55.672 58.000 0.027 0.000 1.268 100 F CB 0.607 39.630 39.000 0.040 0.000 1.161 100 F HN -0.096 nan 8.300 nan 0.000 0.583 101 P HA -0.047 nan 4.420 nan 0.000 0.265 101 P C 0.385 177.764 177.300 0.132 0.000 1.187 101 P CA 0.291 63.465 63.100 0.124 0.000 0.766 101 P CB 0.722 32.469 31.700 0.078 0.000 0.820 102 S N 1.853 117.606 115.700 0.089 0.000 2.400 102 S HA -0.288 4.183 4.470 0.001 0.000 0.234 102 S C 1.744 176.392 174.600 0.080 0.000 1.049 102 S CA 1.911 60.153 58.200 0.071 0.000 1.039 102 S CB -0.960 62.268 63.200 0.048 0.000 0.856 102 S HN 0.712 nan 8.310 nan 0.000 0.465 103 N N 0.061 118.808 118.700 0.078 0.000 2.021 103 N HA -0.204 4.537 4.740 0.001 0.000 0.198 103 N C 1.751 177.322 175.510 0.102 0.000 1.041 103 N CA 1.676 54.771 53.050 0.075 0.000 0.862 103 N CB -0.241 38.285 38.487 0.065 0.000 1.048 103 N HN 0.281 nan 8.380 nan 0.000 0.427 104 L N 1.029 122.339 121.223 0.145 0.000 2.395 104 L HA 0.150 4.491 4.340 0.001 0.000 0.218 104 L C 1.799 178.826 176.870 0.261 0.000 1.130 104 L CA 0.780 55.748 54.840 0.214 0.000 0.826 104 L CB -0.267 41.950 42.059 0.263 0.000 0.941 104 L HN 0.348 nan 8.230 nan 0.000 0.451 105 I N -0.776 119.911 120.570 0.196 0.000 2.226 105 I HA -0.318 3.853 4.170 0.001 0.000 0.245 105 I C 2.465 178.624 176.117 0.070 0.000 1.100 105 I CA 1.305 62.654 61.300 0.083 0.000 1.374 105 I CB -0.450 37.565 38.000 0.024 0.000 1.057 105 I HN 0.271 nan 8.210 nan 0.000 0.413 106 K N 0.747 121.192 120.400 0.074 0.000 2.002 106 K HA -0.221 4.100 4.320 0.001 0.000 0.209 106 K C 2.314 178.954 176.600 0.068 0.000 1.048 106 K CA 1.412 57.733 56.287 0.057 0.000 0.930 106 K CB 0.033 32.563 32.500 0.050 0.000 0.714 106 K HN 0.214 nan 8.250 nan 0.000 0.438 107 Q N 0.433 120.288 119.800 0.091 0.000 2.030 107 Q HA -0.146 4.195 4.340 0.001 0.000 0.204 107 Q C 2.314 178.380 176.000 0.109 0.000 0.986 107 Q CA 1.525 57.383 55.803 0.091 0.000 0.843 107 Q CB -0.681 28.124 28.738 0.111 0.000 0.904 107 Q HN 0.215 nan 8.270 nan 0.000 0.420 108 V N 1.701 121.719 119.914 0.174 0.000 2.453 108 V HA -0.251 3.870 4.120 0.001 0.000 0.252 108 V C 2.067 178.266 176.094 0.174 0.000 1.068 108 V CA 2.018 64.460 62.300 0.235 0.000 1.070 108 V CB -0.544 31.445 31.823 0.276 0.000 0.664 108 V HN 0.406 nan 8.190 nan 0.000 0.461 109 E N -0.370 119.889 120.200 0.099 0.000 2.230 109 E HA -0.034 4.316 4.350 0.001 0.000 0.192 109 E C 2.221 178.855 176.600 0.058 0.000 0.987 109 E CA 0.592 57.032 56.400 0.068 0.000 0.841 109 E CB -0.059 29.660 29.700 0.032 0.000 0.783 109 E HN 0.513 nan 8.360 nan 0.000 0.481 110 L N 0.581 121.830 121.223 0.043 0.000 2.056 110 L HA -0.160 4.180 4.340 0.001 0.000 0.207 110 L C 2.415 179.274 176.870 -0.019 0.000 1.078 110 L CA 0.379 55.225 54.840 0.011 0.000 0.749 110 L CB -0.264 41.797 42.059 0.004 0.000 0.901 110 L HN 0.204 nan 8.230 nan 0.000 0.433 111 L N 0.113 121.323 121.223 -0.021 0.000 2.046 111 L HA -0.222 4.119 4.340 0.001 0.000 0.208 111 L C 2.130 179.006 176.870 0.009 0.000 1.077 111 L CA 1.857 56.625 54.840 -0.119 0.000 0.747 111 L CB -0.876 41.061 42.059 -0.204 0.000 0.896 111 L HN 0.244 nan 8.230 nan 0.000 0.432 112 D N -0.576 119.937 120.400 0.188 0.000 2.117 112 D HA -0.225 4.415 4.640 0.001 0.000 0.197 112 D C 2.126 178.542 176.300 0.194 0.000 0.987 112 D CA 1.238 55.415 54.000 0.295 0.000 0.829 112 D CB -0.014 40.908 40.800 0.204 0.000 0.961 112 D HN 0.339 nan 8.370 nan 0.000 0.460 113 K N 0.765 121.216 120.400 0.085 0.000 2.148 113 K HA -0.096 4.225 4.320 0.001 0.000 0.204 113 K C 2.063 178.667 176.600 0.005 0.000 1.050 113 K CA 1.046 57.361 56.287 0.047 0.000 0.942 113 K CB -0.001 32.512 32.500 0.021 0.000 0.724 113 K HN 0.002 nan 8.250 nan 0.000 0.446 114 S N -0.236 115.422 115.700 -0.072 0.000 2.442 114 S HA -0.127 4.344 4.470 0.001 0.000 0.236 114 S C 1.511 175.967 174.600 -0.240 0.000 1.007 114 S CA 0.738 58.829 58.200 -0.180 0.000 0.965 114 S CB -0.401 62.632 63.200 -0.279 0.000 0.773 114 S HN 0.316 nan 8.310 nan 0.000 0.504 115 F N 2.303 122.214 119.950 -0.066 0.000 2.748 115 F HA 0.255 4.783 4.527 0.001 0.000 0.299 115 F C 2.030 177.795 175.800 -0.059 0.000 1.154 115 F CA 0.154 58.111 58.000 -0.072 0.000 1.446 115 F CB -0.355 38.630 39.000 -0.023 0.000 1.112 115 F HN 0.287 nan 8.300 nan 0.000 0.584 116 N N -0.019 118.742 118.700 0.101 0.000 2.409 116 N HA -0.082 4.659 4.740 0.001 0.000 0.179 116 N C 1.741 177.266 175.510 0.026 0.000 1.032 116 N CA 0.676 53.764 53.050 0.064 0.000 0.898 116 N CB -0.020 38.493 38.487 0.044 0.000 0.971 116 N HN 0.254 nan 8.380 nan 0.000 0.441 117 K N 0.587 120.973 120.400 -0.024 0.000 2.067 117 K HA 0.131 4.451 4.320 0.001 0.000 0.203 117 K C 0.848 177.399 176.600 -0.082 0.000 1.048 117 K CA 0.442 56.705 56.287 -0.040 0.000 0.954 117 K CB -0.087 32.372 32.500 -0.068 0.000 0.737 117 K HN 0.214 nan 8.250 nan 0.000 0.444 118 M N 2.699 122.150 119.600 -0.248 0.000 2.220 118 M HA 0.124 4.604 4.480 0.001 0.000 0.343 118 M C -0.231 176.061 176.300 -0.014 0.000 1.470 118 M CA 0.457 55.514 55.300 -0.406 0.000 1.161 118 M CB 0.404 32.596 32.600 -0.680 0.000 1.737 118 M HN -0.218 nan 8.290 nan 0.000 0.464 119 K N 1.626 122.086 120.400 0.101 0.000 2.469 119 K HA 0.448 4.769 4.320 0.001 0.000 0.254 119 K C -0.688 176.035 176.600 0.206 0.000 0.939 119 K CA -0.605 55.769 56.287 0.144 0.000 0.812 119 K CB 2.341 34.908 32.500 0.112 0.000 1.301 119 K HN 0.545 nan 8.250 nan 0.000 0.433 120 T N 2.141 116.823 114.554 0.214 0.000 2.799 120 T HA 0.311 4.662 4.350 0.001 0.000 0.286 120 T C -1.575 173.260 174.700 0.224 0.000 0.973 120 T CA -1.911 60.360 62.100 0.285 0.000 1.035 120 T CB 0.784 69.853 68.868 0.335 0.000 0.932 120 T HN 0.235 nan 8.240 nan 0.000 0.469 121 P HA 0.134 nan 4.420 nan 0.000 0.221 121 P C 0.160 177.565 177.300 0.174 0.000 1.155 121 P CA 0.639 63.844 63.100 0.174 0.000 0.812 121 P CB 0.657 32.441 31.700 0.140 0.000 0.801 122 E N -0.244 120.106 120.200 0.249 0.000 2.281 122 E HA 0.295 4.646 4.350 0.001 0.000 0.257 122 E C -0.232 176.404 176.600 0.059 0.000 0.971 122 E CA -1.002 55.478 56.400 0.133 0.000 0.839 122 E CB 0.658 30.445 29.700 0.146 0.000 1.238 122 E HN -0.071 nan 8.360 nan 0.000 0.412 123 N N 2.098 120.748 118.700 -0.083 0.000 2.442 123 N HA 0.159 4.899 4.740 0.001 0.000 0.265 123 N C -0.476 174.980 175.510 -0.091 0.000 1.138 123 N CA 0.033 52.967 53.050 -0.193 0.000 0.956 123 N CB 0.465 38.564 38.487 -0.646 0.000 1.067 123 N HN 0.373 nan 8.380 nan 0.000 0.474 124 I N -1.160 119.438 120.570 0.048 0.000 2.892 124 I HA 0.538 4.709 4.170 0.001 0.000 0.306 124 I C -0.521 175.669 176.117 0.122 0.000 1.078 124 I CA -0.830 60.471 61.300 0.002 0.000 1.032 124 I CB 1.621 39.596 38.000 -0.041 0.000 1.229 124 I HN 0.161 nan 8.210 nan 0.000 0.435 125 M N 4.891 124.524 119.600 0.056 0.000 2.129 125 M HA 0.528 5.009 4.480 0.001 0.000 0.348 125 M C -0.779 175.610 176.300 0.149 0.000 1.116 125 M CA -0.434 54.895 55.300 0.048 0.000 1.022 125 M CB 1.369 33.994 32.600 0.041 0.000 1.599 125 M HN 0.546 nan 8.290 nan 0.000 0.449 126 L N 3.416 124.675 121.223 0.059 0.000 2.330 126 L HA 0.666 5.007 4.340 0.001 0.000 0.271 126 L C -1.043 175.871 176.870 0.073 0.000 1.013 126 L CA -0.602 54.375 54.840 0.227 0.000 0.816 126 L CB 1.856 44.010 42.059 0.157 0.000 1.287 126 L HN 0.464 nan 8.230 nan 0.000 0.435 127 F N 0.850 120.891 119.950 0.152 0.000 2.598 127 F HA 0.782 5.309 4.527 0.001 0.000 0.327 127 F C 0.028 175.808 175.800 -0.033 0.000 1.057 127 F CA -0.865 57.184 58.000 0.083 0.000 0.957 127 F CB 1.770 40.836 39.000 0.110 0.000 1.278 127 F HN 0.295 nan 8.300 nan 0.000 0.484 128 R N -0.247 120.164 120.500 -0.149 0.000 2.728 128 R HA 0.554 4.895 4.340 0.001 0.000 0.259 128 R C -1.775 174.049 176.300 -0.793 0.000 1.057 128 R CA -0.702 54.945 56.100 -0.755 0.000 0.908 128 R CB 1.716 31.825 30.300 -0.317 0.000 1.259 128 R HN 0.946 nan 8.270 nan 0.000 0.472 129 G N 1.890 110.019 108.800 -1.119 0.000 2.530 129 G HA2 0.549 4.509 3.960 0.001 0.000 0.316 129 G HA3 0.549 4.509 3.960 0.001 0.000 0.316 129 G C -1.316 173.382 174.900 -0.336 0.000 1.298 129 G CA -0.382 44.421 45.100 -0.495 0.000 0.948 129 G HN 0.568 nan 8.290 nan 0.000 0.486 130 D N 0.089 120.314 120.400 -0.291 0.000 2.553 130 D HA 0.512 5.153 4.640 0.001 0.000 0.249 130 D C -0.563 175.696 176.300 -0.068 0.000 1.062 130 D CA -0.576 53.287 54.000 -0.228 0.000 1.085 130 D CB 1.698 42.186 40.800 -0.521 0.000 1.350 130 D HN 0.208 nan 8.370 nan 0.000 0.575 131 D N -0.917 119.497 120.400 0.023 0.000 2.494 131 D HA 0.235 4.876 4.640 0.001 0.000 0.259 131 D C -1.610 174.771 176.300 0.135 0.000 1.109 131 D CA -1.672 52.373 54.000 0.075 0.000 1.040 131 D CB 0.810 41.657 40.800 0.079 0.000 1.175 131 D HN -0.035 nan 8.370 nan 0.000 0.584 132 P HA -0.140 nan 4.420 nan 0.000 0.216 132 P C 0.919 178.329 177.300 0.184 0.000 1.153 132 P CA 1.799 65.001 63.100 0.169 0.000 0.858 132 P CB 0.089 31.895 31.700 0.176 0.000 0.789 133 A N -1.661 121.260 122.820 0.167 0.000 2.186 133 A HA -0.225 4.095 4.320 0.001 0.000 0.219 133 A C 2.059 179.736 177.584 0.155 0.000 1.159 133 A CA 1.151 53.282 52.037 0.156 0.000 0.680 133 A CB -1.797 17.280 19.000 0.128 0.000 0.787 133 A HN 0.238 nan 8.150 nan 0.000 0.467 134 Y N 0.027 120.349 120.300 0.038 0.000 2.373 134 Y HA 0.010 4.560 4.550 0.001 0.000 0.293 134 Y C 1.589 177.469 175.900 -0.033 0.000 1.129 134 Y CA 1.471 59.569 58.100 -0.003 0.000 1.226 134 Y CB -0.116 38.323 38.460 -0.036 0.000 1.000 134 Y HN 0.230 nan 8.280 nan 0.000 0.549 135 L N -0.418 120.704 121.223 -0.168 0.000 2.375 135 L HA 0.322 4.662 4.340 0.001 0.000 0.215 135 L C 1.060 177.932 176.870 0.003 0.000 1.108 135 L CA 0.497 55.203 54.840 -0.223 0.000 0.830 135 L CB -0.334 41.438 42.059 -0.478 0.000 0.959 135 L HN 0.384 nan 8.230 nan 0.000 0.457 136 G N -1.047 107.813 108.800 0.100 0.000 2.369 136 G HA2 -0.040 3.921 3.960 0.001 0.000 0.293 136 G HA3 -0.040 3.921 3.960 0.001 0.000 0.293 136 G C 0.178 175.222 174.900 0.240 0.000 1.301 136 G CA -0.041 45.181 45.100 0.204 0.000 0.913 136 G HN -0.103 nan 8.290 nan 0.000 0.540 137 T N -1.772 112.893 114.554 0.185 0.000 3.081 137 T HA 0.116 4.466 4.350 0.001 0.000 0.255 137 T C 1.435 176.208 174.700 0.121 0.000 1.113 137 T CA 1.529 63.711 62.100 0.137 0.000 1.082 137 T CB -0.050 68.869 68.868 0.085 0.000 0.939 137 T HN 0.777 nan 8.240 nan 0.000 0.506 138 E N 0.131 120.419 120.200 0.146 0.000 2.445 138 E HA 0.191 4.542 4.350 0.001 0.000 0.189 138 E C 0.065 176.494 176.600 -0.285 0.000 1.069 138 E CA -0.025 56.339 56.400 -0.061 0.000 0.871 138 E CB -0.308 29.309 29.700 -0.139 0.000 0.991 138 E HN 0.552 nan 8.360 nan 0.000 0.481 139 F N -0.237 119.737 119.950 0.041 0.000 2.915 139 F HA 0.192 4.719 4.527 0.000 0.000 0.347 139 F C 1.889 177.725 175.800 0.060 0.000 1.104 139 F CA -0.511 57.523 58.000 0.056 0.000 1.126 139 F CB 0.490 39.539 39.000 0.081 0.000 1.145 139 F HN -0.045 nan 8.300 nan 0.000 0.541 140 Q N 0.935 120.860 119.800 0.208 0.000 2.248 140 Q HA -0.138 4.203 4.340 0.001 0.000 0.208 140 Q C 0.742 176.805 176.000 0.105 0.000 0.984 140 Q CA 1.819 57.709 55.803 0.145 0.000 0.875 140 Q CB 0.028 28.831 28.738 0.107 0.000 0.910 140 Q HN 0.281 nan 8.270 nan 0.000 0.433 141 N N -1.937 116.811 118.700 0.080 0.000 2.167 141 N HA 0.089 4.830 4.740 0.001 0.000 0.234 141 N C -0.315 175.221 175.510 0.043 0.000 1.312 141 N CA 0.278 53.361 53.050 0.055 0.000 0.861 141 N CB 1.360 39.867 38.487 0.033 0.000 1.217 141 N HN 0.038 nan 8.380 nan 0.000 0.504 142 T N 0.078 114.664 114.554 0.054 0.000 3.010 142 T HA 0.298 4.649 4.350 0.001 0.000 0.257 142 T C 1.872 176.631 174.700 0.097 0.000 1.020 142 T CA -0.119 61.996 62.100 0.025 0.000 0.938 142 T CB 0.894 69.703 68.868 -0.099 0.000 1.049 142 T HN 0.058 nan 8.240 nan 0.000 0.522 143 L N 0.135 121.456 121.223 0.162 0.000 2.179 143 L HA 0.223 4.564 4.340 0.001 0.000 0.208 143 L C -0.237 176.706 176.870 0.121 0.000 1.096 143 L CA 0.862 55.816 54.840 0.191 0.000 0.779 143 L CB 0.145 42.335 42.059 0.217 0.000 0.922 143 L HN 0.192 nan 8.230 nan 0.000 0.443 144 L N -0.937 120.337 121.223 0.086 0.000 2.354 144 L HA 0.364 4.704 4.340 0.001 0.000 0.269 144 L C -0.466 176.431 176.870 0.045 0.000 1.005 144 L CA -0.441 54.435 54.840 0.060 0.000 0.819 144 L CB 1.401 43.490 42.059 0.050 0.000 1.311 144 L HN -0.113 nan 8.230 nan 0.000 0.423 145 N N -0.015 118.706 118.700 0.035 0.000 2.509 145 N HA 0.208 4.949 4.740 0.001 0.000 0.287 145 N C -0.400 175.124 175.510 0.023 0.000 1.121 145 N CA -0.468 52.598 53.050 0.027 0.000 0.977 145 N CB 1.586 40.088 38.487 0.024 0.000 1.167 145 N HN 0.469 nan 8.380 nan 0.000 0.476 146 S N 1.483 117.194 115.700 0.019 0.000 2.643 146 S HA 0.000 4.471 4.470 0.001 0.000 0.329 146 S C 0.756 175.364 174.600 0.014 0.000 1.193 146 S CA 0.350 58.560 58.200 0.016 0.000 1.293 146 S CB -0.785 62.423 63.200 0.014 0.000 1.205 146 S HN 0.625 nan 8.310 nan 0.000 0.550 147 N N 1.360 120.068 118.700 0.014 0.000 2.468 147 N HA -0.014 4.726 4.740 0.001 0.000 0.321 147 N C 0.568 176.084 175.510 0.011 0.000 1.384 147 N CA 1.161 54.218 53.050 0.011 0.000 2.652 147 N CB -0.638 37.855 38.487 0.010 0.000 1.927 147 N HN 0.628 nan 8.380 nan 0.000 1.148 148 G N -0.591 108.217 108.800 0.013 0.000 4.083 148 G HA2 -0.091 3.869 3.960 0.001 0.000 0.179 148 G HA3 -0.091 3.869 3.960 0.001 0.000 0.179 148 G C 0.038 174.945 174.900 0.012 0.000 2.061 148 G CA 0.626 45.733 45.100 0.013 0.000 1.122 148 G HN 0.786 nan 8.290 nan 0.000 0.350 149 T N 0.915 115.472 114.554 0.006 0.000 2.716 149 T HA 0.416 4.767 4.350 0.001 0.000 0.335 149 T C 0.833 175.539 174.700 0.009 0.000 1.081 149 T CA 0.640 62.740 62.100 -0.001 0.000 1.073 149 T CB 0.572 69.437 68.868 -0.005 0.000 0.993 149 T HN 1.404 nan 8.240 nan 0.000 0.547 150 I N -0.887 119.683 120.570 0.001 0.000 2.460 150 I HA 0.412 4.583 4.170 0.001 0.000 0.298 150 I C 0.409 176.557 176.117 0.052 0.000 0.989 150 I CA -1.144 60.174 61.300 0.030 0.000 1.173 150 I CB 1.280 39.294 38.000 0.024 0.000 1.338 150 I HN 0.656 nan 8.210 nan 0.000 0.456 151 N N 5.385 124.134 118.700 0.082 0.000 2.414 151 N HA -0.051 4.689 4.740 0.001 0.000 0.268 151 N C 0.541 176.139 175.510 0.145 0.000 1.286 151 N CA 0.343 53.449 53.050 0.093 0.000 0.896 151 N CB 0.738 39.275 38.487 0.084 0.000 1.093 151 N HN 0.720 nan 8.380 nan 0.000 0.480 152 K N 2.088 122.568 120.400 0.134 0.000 2.442 152 K HA -0.068 4.253 4.320 0.001 0.000 0.198 152 K C 1.358 178.074 176.600 0.194 0.000 1.042 152 K CA 1.006 57.418 56.287 0.207 0.000 0.958 152 K CB 0.251 32.844 32.500 0.155 0.000 0.766 152 K HN 0.549 nan 8.250 nan 0.000 0.474 153 T N 0.685 115.313 114.554 0.122 0.000 2.851 153 T HA -0.061 4.290 4.350 0.001 0.000 0.262 153 T C 1.955 176.706 174.700 0.085 0.000 1.043 153 T CA 1.209 63.352 62.100 0.072 0.000 1.140 153 T CB -0.039 68.847 68.868 0.030 0.000 0.872 153 T HN 0.282 nan 8.240 nan 0.000 0.446 154 A N 1.218 124.116 122.820 0.131 0.000 1.929 154 A HA 0.039 4.360 4.320 0.001 0.000 0.216 154 A C 1.973 179.793 177.584 0.394 0.000 1.176 154 A CA 1.046 53.206 52.037 0.205 0.000 0.628 154 A CB -0.906 18.222 19.000 0.214 0.000 0.816 154 A HN 0.444 nan 8.150 nan 0.000 0.444 155 F N 1.362 121.423 119.950 0.185 0.000 2.065 155 F HA -0.194 4.333 4.527 -0.001 0.000 0.298 155 F C 2.150 178.015 175.800 0.108 0.000 1.112 155 F CA 2.229 60.312 58.000 0.138 0.000 1.212 155 F CB -0.351 38.699 39.000 0.083 0.000 0.975 155 F HN 0.252 nan 8.300 nan 0.000 0.476 156 E N 0.535 120.593 120.200 -0.238 0.000 2.153 156 E HA -0.236 4.115 4.350 0.001 0.000 0.194 156 E C 2.267 178.753 176.600 -0.189 0.000 0.988 156 E CA 1.085 57.276 56.400 -0.348 0.000 0.811 156 E CB -0.446 29.169 29.700 -0.143 0.000 0.746 156 E HN 0.503 nan 8.360 nan 0.000 0.466 157 K N 0.626 121.012 120.400 -0.023 0.000 2.057 157 K HA -0.125 4.195 4.320 0.001 0.000 0.207 157 K C 2.098 178.737 176.600 0.066 0.000 1.049 157 K CA 1.223 57.536 56.287 0.044 0.000 0.931 157 K CB -0.050 32.506 32.500 0.094 0.000 0.714 157 K HN 0.050 nan 8.250 nan 0.000 0.440 158 A N 1.498 124.389 122.820 0.117 0.000 1.858 158 A HA -0.198 4.123 4.320 0.001 0.000 0.216 158 A C 1.966 179.436 177.584 -0.190 0.000 1.190 158 A CA 1.742 53.717 52.037 -0.104 0.000 0.617 158 A CB -0.491 18.452 19.000 -0.095 0.000 0.827 158 A HN 0.294 nan 8.150 nan 0.000 0.443 159 K N -0.593 119.647 120.400 -0.267 0.000 2.089 159 K HA -0.208 4.113 4.320 0.001 0.000 0.210 159 K C 2.170 178.650 176.600 -0.200 0.000 1.048 159 K CA 1.360 57.480 56.287 -0.278 0.000 0.926 159 K CB -0.318 31.896 32.500 -0.477 0.000 0.714 159 K HN 0.482 nan 8.250 nan 0.000 0.448 160 A N 0.845 123.545 122.820 -0.200 0.000 2.014 160 A HA -0.153 4.168 4.320 0.001 0.000 0.218 160 A C 1.940 179.402 177.584 -0.204 0.000 1.163 160 A CA 1.379 53.316 52.037 -0.167 0.000 0.652 160 A CB -0.155 18.764 19.000 -0.136 0.000 0.808 160 A HN 0.199 nan 8.150 nan 0.000 0.449 161 K N -2.263 117.942 120.400 -0.325 0.000 2.137 161 K HA 0.077 4.398 4.320 0.001 0.000 0.202 161 K C 0.915 177.192 176.600 -0.539 0.000 1.052 161 K CA 1.126 57.097 56.287 -0.525 0.000 0.961 161 K CB -0.028 31.958 32.500 -0.857 0.000 0.741 161 K HN 0.401 nan 8.250 nan 0.000 0.452 162 F N 0.067 119.927 119.950 -0.149 0.000 2.667 162 F HA 0.211 4.738 4.527 0.001 0.000 0.288 162 F C 0.262 175.949 175.800 -0.189 0.000 1.086 162 F CA -0.838 57.053 58.000 -0.181 0.000 1.297 162 F CB -0.300 38.579 39.000 -0.200 0.000 1.059 162 F HN -0.135 nan 8.300 nan 0.000 0.624 163 L N 2.314 123.544 121.223 0.012 0.000 2.653 163 L HA -0.080 4.260 4.340 0.001 0.000 0.288 163 L C 0.943 177.754 176.870 -0.099 0.000 1.243 163 L CA 0.287 55.092 54.840 -0.057 0.000 0.906 163 L CB -0.718 41.302 42.059 -0.066 0.000 1.154 163 L HN 0.487 nan 8.230 nan 0.000 0.498 164 N N 1.618 120.211 118.700 -0.179 0.000 2.708 164 N HA -0.254 4.486 4.740 0.001 0.000 0.249 164 N C -1.106 174.325 175.510 -0.132 0.000 1.097 164 N CA 1.642 54.576 53.050 -0.193 0.000 0.710 164 N CB -0.511 37.980 38.487 0.008 0.000 1.032 164 N HN 0.723 nan 8.380 nan 0.000 0.551 165 K N -0.269 119.968 120.400 -0.272 0.000 2.426 165 K HA 0.329 4.650 4.320 0.001 0.000 0.251 165 K C -1.215 175.330 176.600 -0.092 0.000 0.941 165 K CA -0.980 55.273 56.287 -0.057 0.000 0.808 165 K CB 1.154 33.640 32.500 -0.022 0.000 1.265 165 K HN 0.016 nan 8.250 nan 0.000 0.432 166 D N 1.863 122.302 120.400 0.065 0.000 2.345 166 D HA 0.148 4.788 4.640 0.001 0.000 0.247 166 D C -0.360 175.833 176.300 -0.178 0.000 1.108 166 D CA 0.123 54.109 54.000 -0.022 0.000 0.894 166 D CB 1.024 41.838 40.800 0.023 0.000 1.203 166 D HN 0.247 nan 8.370 nan 0.000 0.430 167 R N 1.639 121.905 120.500 -0.390 0.000 2.599 167 R HA 0.440 4.781 4.340 0.001 0.000 0.295 167 R C -1.345 174.691 176.300 -0.439 0.000 0.963 167 R CA -0.907 54.906 56.100 -0.480 0.000 0.883 167 R CB 1.115 30.953 30.300 -0.770 0.000 1.171 167 R HN 0.236 nan 8.270 nan 0.000 0.450 168 L N 3.276 124.298 121.223 -0.334 0.000 2.275 168 L HA 0.395 4.736 4.340 0.001 0.000 0.288 168 L C -0.847 175.813 176.870 -0.349 0.000 1.046 168 L CA -0.174 54.448 54.840 -0.364 0.000 0.805 168 L CB 1.388 43.137 42.059 -0.515 0.000 1.193 168 L HN 0.599 nan 8.230 nan 0.000 0.426 169 E N 3.504 123.599 120.200 -0.176 0.000 2.055 169 E HA 0.180 4.530 4.350 0.001 0.000 0.274 169 E C -0.278 176.243 176.600 -0.132 0.000 0.949 169 E CA -0.055 56.319 56.400 -0.043 0.000 0.775 169 E CB 0.491 30.296 29.700 0.175 0.000 1.097 169 E HN 0.545 nan 8.360 nan 0.000 0.404 170 Y N 2.475 122.758 120.300 -0.028 0.000 2.242 170 Y HA 0.108 4.659 4.550 0.001 0.000 0.291 170 Y C 1.524 177.413 175.900 -0.018 0.000 1.137 170 Y CA 1.389 59.473 58.100 -0.026 0.000 1.181 170 Y CB -0.301 38.168 38.460 0.015 0.000 0.989 170 Y HN 0.568 nan 8.280 nan 0.000 0.527 171 G N -2.177 106.718 108.800 0.158 0.000 2.531 171 G HA2 0.286 4.246 3.960 0.001 0.000 0.281 171 G HA3 0.286 4.246 3.960 0.001 0.000 0.281 171 G C -1.364 173.507 174.900 -0.049 0.000 1.382 171 G CA -0.539 44.603 45.100 0.071 0.000 1.045 171 G HN 0.007 nan 8.290 nan 0.000 0.533 172 Y N -1.102 119.297 120.300 0.166 0.000 2.316 172 Y HA 0.499 5.050 4.550 0.001 0.000 0.324 172 Y C 0.642 176.600 175.900 0.097 0.000 1.267 172 Y CA -0.196 57.952 58.100 0.081 0.000 1.311 172 Y CB 1.346 39.797 38.460 -0.016 0.000 1.267 172 Y HN 0.089 nan 8.280 nan 0.000 0.516 173 I N 1.730 122.398 120.570 0.163 0.000 2.355 173 I HA 0.220 4.390 4.170 0.001 0.000 0.288 173 I C -0.613 175.550 176.117 0.077 0.000 0.999 173 I CA -0.377 60.948 61.300 0.041 0.000 1.163 173 I CB 1.050 38.924 38.000 -0.210 0.000 1.316 173 I HN 0.493 nan 8.210 nan 0.000 0.454 174 S N 4.695 120.479 115.700 0.139 0.000 2.411 174 S HA 0.358 4.829 4.470 0.001 0.000 0.294 174 S C 0.413 175.084 174.600 0.118 0.000 1.115 174 S CA -0.671 57.633 58.200 0.173 0.000 1.071 174 S CB 0.714 64.046 63.200 0.220 0.000 0.967 174 S HN 0.796 nan 8.310 nan 0.000 0.488 175 T N 0.104 114.728 114.554 0.117 0.000 2.708 175 T HA 0.811 5.161 4.350 0.001 0.000 0.256 175 T C -0.074 174.799 174.700 0.288 0.000 0.946 175 T CA -0.777 61.412 62.100 0.148 0.000 1.039 175 T CB 1.546 70.449 68.868 0.059 0.000 1.557 175 T HN 0.462 nan 8.240 nan 0.000 0.576 176 S N -2.318 113.590 115.700 0.347 0.000 2.543 176 S HA 0.336 4.807 4.470 0.001 0.000 0.274 176 S C 0.744 175.563 174.600 0.364 0.000 1.149 176 S CA -0.556 57.854 58.200 0.350 0.000 0.866 176 S CB 0.663 64.118 63.200 0.426 0.000 1.111 176 S HN 0.885 nan 8.310 nan 0.000 0.457 177 C N 3.334 122.816 119.300 0.303 0.000 2.419 177 C HA 0.182 4.642 4.460 0.001 0.000 0.283 177 C C 1.099 176.210 174.990 0.202 0.000 1.373 177 C CA 0.486 59.698 59.018 0.324 0.000 1.781 177 C CB -1.869 26.051 27.740 0.300 0.000 1.886 177 C HN 0.665 nan 8.230 nan 0.000 0.520 178 M N -1.912 117.713 119.600 0.042 0.000 3.079 178 M HA 0.213 4.693 4.480 0.001 0.000 0.277 178 M C -0.993 175.147 176.300 -0.265 0.000 1.317 178 M CA -0.502 54.599 55.300 -0.333 0.000 0.793 178 M CB 0.818 33.300 32.600 -0.197 0.000 1.690 178 M HN -0.327 nan 8.290 nan 0.000 0.451 179 N N 1.436 119.908 118.700 -0.380 0.000 2.663 179 N HA 0.361 5.102 4.740 0.001 0.000 0.250 179 N C -1.009 174.487 175.510 -0.024 0.000 1.129 179 N CA -0.309 52.711 53.050 -0.049 0.000 0.995 179 N CB 0.224 38.665 38.487 -0.077 0.000 1.324 179 N HN 0.470 nan 8.380 nan 0.000 0.512 180 V N 0.509 120.388 119.914 -0.057 0.000 3.036 180 V HA 0.311 4.432 4.120 0.001 0.000 0.308 180 V C 1.283 177.214 176.094 -0.272 0.000 1.070 180 V CA -0.415 61.755 62.300 -0.217 0.000 1.056 180 V CB 1.352 32.987 31.823 -0.314 0.000 1.084 180 V HN 0.435 nan 8.190 nan 0.000 0.471 181 S N 0.387 115.963 115.700 -0.205 0.000 2.462 181 S HA -0.226 4.245 4.470 0.001 0.000 0.243 181 S C 1.601 176.088 174.600 -0.187 0.000 1.003 181 S CA 1.890 60.001 58.200 -0.149 0.000 0.970 181 S CB -0.512 62.623 63.200 -0.108 0.000 0.762 181 S HN 0.920 nan 8.310 nan 0.000 0.510 182 Q N -0.876 118.691 119.800 -0.388 0.000 2.436 182 Q HA 0.006 4.347 4.340 0.001 0.000 0.209 182 Q C -0.242 175.677 176.000 -0.136 0.000 0.965 182 Q CA 0.783 56.363 55.803 -0.372 0.000 0.910 182 Q CB 0.142 28.512 28.738 -0.612 0.000 0.980 182 Q HN 0.464 nan 8.270 nan 0.000 0.491 183 F N -1.949 118.005 119.950 0.006 0.000 3.064 183 F HA 0.565 5.093 4.527 0.001 0.000 0.353 183 F C 1.043 176.845 175.800 0.003 0.000 1.393 183 F CA -0.963 57.042 58.000 0.008 0.000 1.080 183 F CB -0.672 38.342 39.000 0.023 0.000 1.619 183 F HN -0.186 nan 8.300 nan 0.000 0.465 184 A N -0.449 122.533 122.820 0.270 0.000 2.799 184 A HA -0.061 4.260 4.320 0.001 0.000 0.274 184 A C 1.109 178.742 177.584 0.082 0.000 1.393 184 A CA 1.526 53.642 52.037 0.131 0.000 0.909 184 A CB -2.276 16.777 19.000 0.088 0.000 1.012 184 A HN 1.672 nan 8.150 nan 0.000 0.653 185 G N -1.814 107.043 108.800 0.094 0.000 4.008 185 G HA2 0.453 4.414 3.960 0.001 0.000 0.278 185 G HA3 0.453 4.414 3.960 0.001 0.000 0.278 185 G C 0.195 175.131 174.900 0.061 0.000 1.021 185 G CA 0.204 45.341 45.100 0.061 0.000 0.833 185 G HN 0.507 nan 8.290 nan 0.000 0.454 186 R N 0.165 120.706 120.500 0.069 0.000 2.778 186 R HA 0.379 4.720 4.340 0.001 0.000 0.277 186 R C -1.819 174.496 176.300 0.024 0.000 0.977 186 R CA -1.814 54.315 56.100 0.048 0.000 0.950 186 R CB 2.255 32.583 30.300 0.047 0.000 1.165 186 R HN -0.159 nan 8.270 nan 0.000 0.474 187 P HA -0.005 nan 4.420 nan 0.000 0.223 187 P C -0.031 177.270 177.300 0.001 0.000 1.151 187 P CA 1.075 64.186 63.100 0.019 0.000 0.787 187 P CB 0.294 32.020 31.700 0.044 0.000 0.788 188 I N 0.777 121.333 120.570 -0.023 0.000 2.464 188 I HA 0.166 4.336 4.170 0.001 0.000 0.277 188 I C -0.296 175.733 176.117 -0.148 0.000 1.040 188 I CA -0.665 60.600 61.300 -0.059 0.000 1.153 188 I CB 0.953 38.937 38.000 -0.027 0.000 1.274 188 I HN -0.254 nan 8.210 nan 0.000 0.469 189 I N 5.118 125.618 120.570 -0.117 0.000 2.291 189 I HA 0.274 4.444 4.170 0.001 0.000 0.290 189 I C 0.628 176.627 176.117 -0.195 0.000 1.050 189 I CA -0.174 61.042 61.300 -0.139 0.000 1.245 189 I CB 0.174 38.148 38.000 -0.042 0.000 1.405 189 I HN 0.436 nan 8.210 nan 0.000 0.478 190 T N 6.405 120.774 114.554 -0.309 0.000 2.913 190 T HA 0.373 4.723 4.350 0.001 0.000 0.287 190 T C 0.356 174.773 174.700 -0.472 0.000 1.008 190 T CA -0.661 61.174 62.100 -0.442 0.000 1.067 190 T CB 1.432 69.905 68.868 -0.658 0.000 0.996 190 T HN 0.359 nan 8.240 nan 0.000 0.513 191 K N 1.821 121.871 120.400 -0.583 0.000 2.559 191 K HA 0.384 4.705 4.320 0.001 0.000 0.249 191 K C -1.246 175.015 176.600 -0.564 0.000 0.958 191 K CA -0.393 55.525 56.287 -0.614 0.000 0.901 191 K CB 0.907 33.090 32.500 -0.529 0.000 1.124 191 K HN 0.417 nan 8.250 nan 0.000 0.437 192 F N 1.734 121.450 119.950 -0.390 0.000 2.379 192 F HA 0.330 4.858 4.527 0.002 0.000 0.332 192 F C 0.714 176.360 175.800 -0.257 0.000 1.096 192 F CA -0.382 57.453 58.000 -0.274 0.000 1.105 192 F CB 1.088 39.951 39.000 -0.228 0.000 1.189 192 F HN 0.064 nan 8.300 nan 0.000 0.515 193 K N 2.545 122.941 120.400 -0.006 0.000 2.527 193 K HA 0.442 4.763 4.320 0.001 0.000 0.240 193 K C -1.455 175.231 176.600 0.144 0.000 0.989 193 K CA -0.445 55.747 56.287 -0.157 0.000 0.985 193 K CB 1.560 33.642 32.500 -0.696 0.000 1.221 193 K HN 0.305 nan 8.250 nan 0.000 0.458 194 V N 2.379 122.448 119.914 0.258 0.000 2.432 194 V HA 0.351 4.471 4.120 0.001 0.000 0.275 194 V C 0.391 176.660 176.094 0.291 0.000 1.043 194 V CA -0.838 61.599 62.300 0.229 0.000 0.925 194 V CB 1.230 33.138 31.823 0.140 0.000 0.985 194 V HN 0.753 nan 8.190 nan 0.000 0.466 195 A N 4.988 127.946 122.820 0.231 0.000 2.327 195 A HA 0.512 4.832 4.320 0.001 0.000 0.283 195 A C 0.388 178.015 177.584 0.070 0.000 1.127 195 A CA -0.681 51.427 52.037 0.118 0.000 0.810 195 A CB 0.249 19.323 19.000 0.122 0.000 1.066 195 A HN 0.991 nan 8.150 nan 0.000 0.492 196 K N 1.129 121.542 120.400 0.022 0.000 2.489 196 K HA 0.366 4.687 4.320 0.001 0.000 0.278 196 K C 0.738 177.375 176.600 0.062 0.000 1.000 196 K CA 0.552 56.873 56.287 0.056 0.000 1.012 196 K CB 0.064 32.586 32.500 0.037 0.000 0.903 196 K HN 1.836 nan 8.250 nan 0.000 0.485 197 G N 1.592 110.441 108.800 0.081 0.000 2.179 197 G HA2 -0.213 3.747 3.960 0.001 0.000 0.220 197 G HA3 -0.213 3.747 3.960 0.001 0.000 0.220 197 G C -0.280 174.661 174.900 0.069 0.000 0.990 197 G CA 0.022 45.163 45.100 0.069 0.000 0.646 197 G HN 0.661 nan 8.290 nan 0.000 0.517 198 S N 0.037 115.786 115.700 0.081 0.000 2.651 198 S HA 0.539 5.009 4.470 0.001 0.000 0.291 198 S C 0.345 174.992 174.600 0.078 0.000 1.141 198 S CA -0.693 57.547 58.200 0.067 0.000 1.027 198 S CB 1.238 64.476 63.200 0.064 0.000 1.043 198 S HN 0.341 nan 8.310 nan 0.000 0.530 199 K N 1.977 122.399 120.400 0.037 0.000 2.095 199 K HA 0.341 4.662 4.320 0.001 0.000 0.258 199 K C 0.163 176.806 176.600 0.071 0.000 1.120 199 K CA -0.224 56.095 56.287 0.054 0.000 1.026 199 K CB -0.133 32.335 32.500 -0.054 0.000 1.256 199 K HN 0.540 nan 8.250 nan 0.000 0.360 200 A N 1.323 124.246 122.820 0.172 0.000 2.378 200 A HA 0.859 5.180 4.320 0.001 0.000 0.293 200 A C 0.328 178.086 177.584 0.290 0.000 1.250 200 A CA -0.438 51.736 52.037 0.229 0.000 0.915 200 A CB 1.046 20.220 19.000 0.289 0.000 1.402 200 A HN 0.593 nan 8.150 nan 0.000 0.502 201 G N -1.681 107.311 108.800 0.319 0.000 3.532 201 G HA2 0.343 4.304 3.960 0.001 0.000 0.272 201 G HA3 0.343 4.304 3.960 0.001 0.000 0.272 201 G C -0.995 174.105 174.900 0.334 0.000 3.843 201 G CA -0.500 44.740 45.100 0.234 0.000 0.482 201 G HN 0.850 nan 8.290 nan 0.000 0.274 202 Y N 3.687 124.223 120.300 0.393 0.000 2.784 202 Y HA 0.293 4.843 4.550 0.001 0.000 0.355 202 Y C 1.556 177.602 175.900 0.242 0.000 1.198 202 Y CA 0.188 58.472 58.100 0.308 0.000 1.588 202 Y CB 0.320 38.954 38.460 0.290 0.000 1.220 202 Y HN 0.564 nan 8.280 nan 0.000 0.517 203 I N 0.830 121.337 120.570 -0.106 0.000 3.891 203 I HA 0.206 4.376 4.170 0.001 0.000 0.331 203 I C 0.885 176.840 176.117 -0.270 0.000 1.406 203 I CA 0.024 61.258 61.300 -0.110 0.000 1.139 203 I CB 0.158 38.128 38.000 -0.050 0.000 1.056 203 I HN 0.361 nan 8.210 nan 0.000 0.399 204 D N 3.432 123.506 120.400 -0.543 0.000 2.117 204 D HA -0.065 4.576 4.640 0.001 0.000 0.197 204 D C -0.357 175.770 176.300 -0.290 0.000 0.987 204 D CA 1.463 55.214 54.000 -0.415 0.000 0.829 204 D CB -0.735 39.742 40.800 -0.538 0.000 0.961 204 D HN 0.363 nan 8.370 nan 0.000 0.460 205 P HA 0.011 nan 4.420 nan 0.000 0.237 205 P C 1.219 178.253 177.300 -0.444 0.000 1.178 205 P CA 0.687 63.517 63.100 -0.450 0.000 0.766 205 P CB 0.113 31.352 31.700 -0.768 0.000 0.876 206 I N -1.761 118.604 120.570 -0.342 0.000 3.462 206 I HA 0.080 4.251 4.170 0.001 0.000 0.290 206 I C 0.972 177.018 176.117 -0.119 0.000 1.236 206 I CA 0.389 61.594 61.300 -0.157 0.000 1.418 206 I CB 0.307 38.274 38.000 -0.054 0.000 1.102 206 I HN -0.077 nan 8.210 nan 0.000 0.441 207 S N -0.297 115.318 115.700 -0.142 0.000 2.546 207 S HA 0.618 5.088 4.470 0.001 0.000 0.272 207 S C 0.292 174.787 174.600 -0.175 0.000 1.140 207 S CA -0.322 57.788 58.200 -0.150 0.000 0.920 207 S CB 1.805 64.978 63.200 -0.045 0.000 1.083 207 S HN 0.129 nan 8.310 nan 0.000 0.476 208 A N 3.531 126.169 122.820 -0.303 0.000 2.208 208 A HA 0.313 4.634 4.320 0.001 0.000 0.209 208 A C 1.069 178.601 177.584 -0.086 0.000 1.161 208 A CA 0.405 52.301 52.037 -0.235 0.000 0.782 208 A CB -0.550 18.262 19.000 -0.312 0.000 0.816 208 A HN 0.826 nan 8.150 nan 0.000 0.477 209 F N 0.153 120.073 119.950 -0.050 0.000 2.569 209 F HA 0.239 4.766 4.527 0.001 0.000 0.295 209 F C 1.763 177.530 175.800 -0.055 0.000 1.115 209 F CA -0.161 57.809 58.000 -0.050 0.000 1.450 209 F CB 0.074 39.047 39.000 -0.046 0.000 1.107 209 F HN 0.212 nan 8.300 nan 0.000 0.563 210 A N 1.073 123.958 122.820 0.108 0.000 2.507 210 A HA 0.374 4.695 4.320 0.001 0.000 0.235 210 A C 0.766 178.356 177.584 0.009 0.000 1.070 210 A CA 0.369 52.428 52.037 0.036 0.000 0.768 210 A CB -0.355 18.621 19.000 -0.040 0.000 1.011 210 A HN 0.274 nan 8.150 nan 0.000 0.502 211 G N -0.299 108.502 108.800 0.002 0.000 2.537 211 G HA2 0.437 4.398 3.960 0.001 0.000 0.273 211 G HA3 0.437 4.398 3.960 0.001 0.000 0.273 211 G C 0.089 174.955 174.900 -0.056 0.000 1.189 211 G CA -0.467 44.619 45.100 -0.023 0.000 0.881 211 G HN 0.946 nan 8.290 nan 0.000 0.535 212 Q N -0.342 119.410 119.800 -0.080 0.000 2.308 212 Q HA -0.014 4.327 4.340 0.001 0.000 0.313 212 Q C 0.770 176.737 176.000 -0.055 0.000 1.075 212 Q CA 0.199 55.954 55.803 -0.080 0.000 0.995 212 Q CB -0.043 28.628 28.738 -0.111 0.000 1.107 212 Q HN 0.497 nan 8.270 nan 0.000 0.380 213 L N 2.455 123.657 121.223 -0.035 0.000 4.107 213 L HA -0.321 4.020 4.340 0.001 0.000 0.437 213 L C 0.642 177.513 176.870 0.002 0.000 1.128 213 L CA 0.824 55.682 54.840 0.029 0.000 0.980 213 L CB -1.464 40.663 42.059 0.114 0.000 1.878 213 L HN 0.727 nan 8.230 nan 0.000 1.047 214 E N 0.034 120.188 120.200 -0.078 0.000 2.485 214 E HA 0.241 4.592 4.350 0.001 0.000 0.266 214 E C 0.174 176.778 176.600 0.007 0.000 1.137 214 E CA 0.451 56.847 56.400 -0.006 0.000 1.010 214 E CB 0.420 30.111 29.700 -0.016 0.000 0.986 214 E HN 0.247 nan 8.360 nan 0.000 0.460 215 M N 3.175 122.843 119.600 0.113 0.000 2.296 215 M HA 0.270 4.750 4.480 0.001 0.000 0.268 215 M C -2.034 174.365 176.300 0.164 0.000 1.048 215 M CA -0.411 54.993 55.300 0.173 0.000 0.966 215 M CB 1.311 34.063 32.600 0.254 0.000 1.912 215 M HN 0.446 nan 8.290 nan 0.000 0.484 216 L N 4.486 125.822 121.223 0.189 0.000 2.322 216 L HA 0.752 5.093 4.340 0.001 0.000 0.279 216 L C -1.438 175.604 176.870 0.288 0.000 1.036 216 L CA -0.203 54.775 54.840 0.230 0.000 0.807 216 L CB 1.587 43.766 42.059 0.201 0.000 1.226 216 L HN 0.683 nan 8.230 nan 0.000 0.433 217 L N 5.269 126.549 121.223 0.095 0.000 2.342 217 L HA 0.619 4.960 4.340 0.001 0.000 0.271 217 L C -2.155 174.462 176.870 -0.421 0.000 1.008 217 L CA -1.986 52.727 54.840 -0.212 0.000 0.818 217 L CB 1.958 43.864 42.059 -0.254 0.000 1.296 217 L HN 0.474 nan 8.230 nan 0.000 0.427 218 P HA 0.034 nan 4.420 nan 0.000 0.268 218 P C -1.015 176.134 177.300 -0.252 0.000 1.208 218 P CA -0.330 62.328 63.100 -0.737 0.000 0.777 218 P CB 0.477 31.743 31.700 -0.723 0.000 0.875 219 R N 0.902 121.237 120.500 -0.275 0.000 2.726 219 R HA 0.133 4.474 4.340 0.001 0.000 0.272 219 R C 0.109 176.367 176.300 -0.070 0.000 1.097 219 R CA -0.339 55.534 56.100 -0.378 0.000 1.198 219 R CB -0.518 29.287 30.300 -0.826 0.000 1.114 219 R HN 0.535 nan 8.270 nan 0.000 0.550 220 H N -1.499 117.498 119.070 -0.121 0.000 2.899 220 H HA -0.157 4.400 4.556 0.001 0.000 0.282 220 H C -0.970 174.312 175.328 -0.077 0.000 1.198 220 H CA 0.991 57.001 56.048 -0.063 0.000 1.140 220 H CB -1.187 28.560 29.762 -0.025 0.000 1.317 220 H HN 0.638 nan 8.280 nan 0.000 0.375 221 S N -0.156 115.528 115.700 -0.028 0.000 2.592 221 S HA 0.421 4.891 4.470 0.001 0.000 0.271 221 S C 0.438 175.059 174.600 0.034 0.000 1.326 221 S CA 0.106 58.300 58.200 -0.011 0.000 1.024 221 S CB 1.364 64.532 63.200 -0.053 0.000 0.921 221 S HN 0.372 nan 8.310 nan 0.000 0.527 222 T N 3.337 117.935 114.554 0.074 0.000 2.809 222 T HA 0.511 4.862 4.350 0.001 0.000 0.284 222 T C -1.154 173.667 174.700 0.202 0.000 0.992 222 T CA -0.413 61.732 62.100 0.076 0.000 0.957 222 T CB 0.260 69.124 68.868 -0.006 0.000 0.942 222 T HN 0.552 nan 8.240 nan 0.000 0.439 223 Y N 0.654 120.977 120.300 0.038 0.000 2.499 223 Y HA 0.746 5.297 4.550 0.001 0.000 0.347 223 Y C -0.465 175.488 175.900 0.088 0.000 0.987 223 Y CA -1.508 56.650 58.100 0.097 0.000 1.044 223 Y CB 1.052 39.631 38.460 0.198 0.000 1.245 223 Y HN 0.639 nan 8.280 nan 0.000 0.461 224 H N 3.332 122.422 119.070 0.034 0.000 2.594 224 H HA 0.455 5.011 4.556 0.001 0.000 0.304 224 H C -1.121 174.196 175.328 -0.019 0.000 1.068 224 H CA -0.760 55.260 56.048 -0.045 0.000 1.308 224 H CB 0.679 30.435 29.762 -0.009 0.000 1.409 224 H HN 0.758 nan 8.280 nan 0.000 0.460 225 I N 5.716 126.026 120.570 -0.433 0.000 2.578 225 I HA -0.062 4.109 4.170 0.001 0.000 0.286 225 I C 0.729 176.611 176.117 -0.393 0.000 1.126 225 I CA 0.548 61.666 61.300 -0.303 0.000 1.380 225 I CB 0.633 38.500 38.000 -0.222 0.000 1.408 225 I HN 0.761 nan 8.210 nan 0.000 0.532 226 D N 3.171 123.476 120.400 -0.159 0.000 2.240 226 D HA 0.025 4.666 4.640 0.001 0.000 0.206 226 D C 0.121 176.407 176.300 -0.023 0.000 0.963 226 D CA 0.929 54.907 54.000 -0.037 0.000 0.863 226 D CB 0.218 41.054 40.800 0.059 0.000 0.973 226 D HN 0.659 nan 8.370 nan 0.000 0.501 227 D N -1.401 118.979 120.400 -0.033 0.000 2.654 227 D HA 0.409 5.050 4.640 0.001 0.000 0.231 227 D C -1.559 174.747 176.300 0.010 0.000 1.239 227 D CA -0.574 53.428 54.000 0.004 0.000 0.790 227 D CB 1.489 42.315 40.800 0.042 0.000 1.480 227 D HN -0.275 nan 8.370 nan 0.000 0.442 228 M N 2.427 122.064 119.600 0.061 0.000 2.378 228 M HA 0.531 5.011 4.480 0.001 0.000 0.289 228 M C -0.656 175.779 176.300 0.225 0.000 1.136 228 M CA -0.666 54.715 55.300 0.135 0.000 0.917 228 M CB 2.525 35.231 32.600 0.177 0.000 1.669 228 M HN 0.530 nan 8.290 nan 0.000 0.461 229 R N 1.797 122.399 120.500 0.170 0.000 2.902 229 R HA 0.718 5.059 4.340 0.001 0.000 0.264 229 R C -1.982 174.214 176.300 -0.173 0.000 1.059 229 R CA -0.948 55.205 56.100 0.089 0.000 0.935 229 R CB 1.244 31.579 30.300 0.058 0.000 1.325 229 R HN 0.560 nan 8.270 nan 0.000 0.438 230 L N 0.659 121.750 121.223 -0.220 0.000 2.260 230 L HA 0.545 4.885 4.340 0.001 0.000 0.265 230 L C 0.061 176.859 176.870 -0.121 0.000 1.015 230 L CA -0.832 53.853 54.840 -0.260 0.000 0.826 230 L CB 1.903 43.770 42.059 -0.320 0.000 1.373 230 L HN 0.959 nan 8.230 nan 0.000 0.450 231 S N -1.588 114.050 115.700 -0.103 0.000 2.454 231 S HA 0.337 4.807 4.470 0.001 0.000 0.306 231 S C 0.115 174.689 174.600 -0.043 0.000 1.100 231 S CA -0.568 57.599 58.200 -0.055 0.000 1.087 231 S CB 1.428 64.603 63.200 -0.041 0.000 1.019 231 S HN 0.441 nan 8.310 nan 0.000 0.480 232 S N 1.826 117.511 115.700 -0.026 0.000 2.942 232 S HA 0.134 4.605 4.470 0.001 0.000 0.244 232 S C -0.185 174.408 174.600 -0.012 0.000 1.011 232 S CA -0.182 58.007 58.200 -0.017 0.000 1.102 232 S CB -0.563 62.632 63.200 -0.008 0.000 0.812 232 S HN 0.764 nan 8.310 nan 0.000 0.486 233 D N 0.800 121.190 120.400 -0.016 0.000 2.739 233 D HA 0.377 5.018 4.640 0.001 0.000 0.335 233 D C 1.046 177.339 176.300 -0.012 0.000 1.216 233 D CA 0.258 54.252 54.000 -0.010 0.000 0.808 233 D CB 0.535 41.332 40.800 -0.006 0.000 1.121 233 D HN 0.381 nan 8.370 nan 0.000 0.499 234 G N 2.206 110.999 108.800 -0.013 0.000 2.950 234 G HA2 -0.285 3.676 3.960 0.001 0.000 0.299 234 G HA3 -0.285 3.676 3.960 0.001 0.000 0.299 234 G C 0.110 174.995 174.900 -0.025 0.000 1.310 234 G CA 0.309 45.402 45.100 -0.013 0.000 0.994 234 G HN 0.432 nan 8.290 nan 0.000 0.575 235 K N -0.530 119.854 120.400 -0.027 0.000 2.636 235 K HA 0.604 4.925 4.320 0.001 0.000 0.268 235 K C -1.368 175.207 176.600 -0.042 0.000 0.958 235 K CA -0.335 55.924 56.287 -0.048 0.000 0.875 235 K CB 1.901 34.365 32.500 -0.060 0.000 1.382 235 K HN 0.761 nan 8.250 nan 0.000 0.405 236 Q N 2.645 122.406 119.800 -0.065 0.000 2.468 236 Q HA 0.377 4.717 4.340 0.001 0.000 0.263 236 Q C -1.358 174.587 176.000 -0.092 0.000 0.979 236 Q CA -0.620 55.152 55.803 -0.052 0.000 0.932 236 Q CB 1.625 30.346 28.738 -0.027 0.000 1.462 236 Q HN 0.547 nan 8.270 nan 0.000 0.403 237 I N 3.463 123.985 120.570 -0.081 0.000 2.575 237 I HA 0.229 4.400 4.170 0.001 0.000 0.285 237 I C 0.034 176.114 176.117 -0.062 0.000 1.085 237 I CA -0.034 61.207 61.300 -0.098 0.000 1.403 237 I CB 0.626 38.621 38.000 -0.008 0.000 1.409 237 I HN 0.506 nan 8.210 nan 0.000 0.557 238 I N 7.044 127.581 120.570 -0.056 0.000 2.502 238 I HA 0.331 4.502 4.170 0.001 0.000 0.276 238 I C -0.011 176.077 176.117 -0.049 0.000 1.057 238 I CA -0.249 61.019 61.300 -0.054 0.000 1.163 238 I CB 0.639 38.611 38.000 -0.047 0.000 1.288 238 I HN 0.395 nan 8.210 nan 0.000 0.479 239 I N 4.326 124.845 120.570 -0.085 0.000 2.662 239 I HA 0.252 4.423 4.170 0.001 0.000 0.291 239 I C 0.265 176.267 176.117 -0.192 0.000 1.046 239 I CA 0.092 61.328 61.300 -0.107 0.000 1.361 239 I CB 1.199 39.126 38.000 -0.122 0.000 1.429 239 I HN 0.384 nan 8.210 nan 0.000 0.558 240 T N 4.746 119.195 114.554 -0.175 0.000 3.038 240 T HA 0.538 4.889 4.350 0.001 0.000 0.344 240 T C -0.363 174.225 174.700 -0.188 0.000 1.054 240 T CA -0.435 61.538 62.100 -0.212 0.000 1.092 240 T CB 1.026 69.815 68.868 -0.131 0.000 1.031 240 T HN 0.698 nan 8.240 nan 0.000 0.482 241 A N 2.269 124.927 122.820 -0.271 0.000 2.281 241 A HA 0.879 5.200 4.320 0.001 0.000 0.329 241 A C 0.104 177.666 177.584 -0.037 0.000 1.122 241 A CA -0.674 51.297 52.037 -0.110 0.000 0.850 241 A CB 1.034 20.030 19.000 -0.008 0.000 1.207 241 A HN 0.532 nan 8.150 nan 0.000 0.495 242 T N 2.055 116.673 114.554 0.107 0.000 2.934 242 T HA 0.367 4.718 4.350 0.001 0.000 0.328 242 T C -0.129 174.699 174.700 0.212 0.000 1.068 242 T CA -0.214 61.948 62.100 0.104 0.000 1.018 242 T CB 0.184 69.103 68.868 0.085 0.000 1.009 242 T HN 0.647 nan 8.240 nan 0.000 0.471 243 M N 4.268 124.007 119.600 0.232 0.000 2.245 243 M HA 0.209 4.690 4.480 0.001 0.000 0.335 243 M C 0.677 177.072 176.300 0.157 0.000 1.155 243 M CA 0.758 56.187 55.300 0.216 0.000 1.055 243 M CB 0.108 32.777 32.600 0.114 0.000 1.670 243 M HN 0.658 nan 8.290 nan 0.000 0.447 244 M N 1.634 121.317 119.600 0.138 0.000 2.971 244 M HA 0.450 4.930 4.480 0.001 0.000 0.238 244 M C 0.862 177.197 176.300 0.059 0.000 1.582 244 M CA 0.483 55.838 55.300 0.091 0.000 1.223 244 M CB 0.687 33.335 32.600 0.081 0.000 1.238 244 M HN 0.810 nan 8.290 nan 0.000 0.568 245 G N -0.373 108.455 108.800 0.047 0.000 2.341 245 G HA2 0.362 4.322 3.960 0.001 0.000 0.299 245 G HA3 0.362 4.322 3.960 0.001 0.000 0.299 245 G C -1.738 173.170 174.900 0.013 0.000 1.274 245 G CA -0.263 44.851 45.100 0.023 0.000 0.853 245 G HN 0.026 nan 8.290 nan 0.000 0.493 246 T N -1.561 112.999 114.554 0.010 0.000 2.952 246 T HA 0.613 4.963 4.350 0.001 0.000 0.305 246 T C 0.250 174.974 174.700 0.041 0.000 1.064 246 T CA 0.771 62.885 62.100 0.022 0.000 1.008 246 T CB 1.389 70.237 68.868 -0.032 0.000 1.078 246 T HN 1.782 nan 8.240 nan 0.000 0.459 247 A N 4.780 127.658 122.820 0.098 0.000 2.476 247 A HA 0.482 4.803 4.320 0.001 0.000 0.263 247 A C 0.197 177.750 177.584 -0.052 0.000 1.342 247 A CA -0.154 51.914 52.037 0.053 0.000 0.926 247 A CB -0.386 18.695 19.000 0.135 0.000 1.019 247 A HN 0.642 nan 8.150 nan 0.000 0.515 248 I N 1.263 121.809 120.570 -0.041 0.000 2.623 248 I HA 0.212 4.383 4.170 0.001 0.000 0.275 248 I C -1.009 175.099 176.117 -0.015 0.000 1.108 248 I CA -0.161 61.102 61.300 -0.061 0.000 1.120 248 I CB 0.583 38.539 38.000 -0.074 0.000 1.249 248 I HN 0.184 nan 8.210 nan 0.000 0.500 249 N N 7.262 125.957 118.700 -0.009 0.000 2.898 249 N HA 0.325 5.066 4.740 0.001 0.000 0.245 249 N C -2.090 173.427 175.510 0.012 0.000 1.185 249 N CA -0.706 52.350 53.050 0.010 0.000 0.879 249 N CB 1.881 40.373 38.487 0.008 0.000 1.157 249 N HN 0.362 nan 8.380 nan 0.000 0.503 250 P HA 0.205 nan 4.420 nan 0.000 0.282 250 P C 0.236 177.547 177.300 0.019 0.000 1.286 250 P CA -0.086 63.026 63.100 0.019 0.000 0.777 250 P CB 0.765 32.484 31.700 0.031 0.000 1.184 251 K N 0.000 120.408 120.400 0.014 0.000 2.780 251 K HA 0.000 4.321 4.320 0.001 0.000 0.191 251 K CA 0.000 56.294 56.287 0.012 0.000 0.838 251 K CB 0.000 32.509 32.500 0.015 0.000 1.064 251 K HN 0.000 nan 8.250 nan 0.000 0.543