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 3bzh_1_A DATA FIRST_RESID 21 DATA SEQUENCE QTEKETNXXX XXXXXXXXXK NSKLLSTSAK RIQKELADIT LDPPPNCSAG DATA SEQUENCE PKGDNIYEWR STILGPPGSV YEGGVFFLDI TFTPEYPFKP PKVTFRTRIY DATA SEQUENCE HCNINSQGVI CLDILKDNWS PALTISKVLL SICSLLTDCN PADPLVGSIA DATA SEQUENCE TQYMTNRAEH DRMARQWTKR YAT 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 21 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 21 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 22 T N -0.130 114.423 114.554 -0.002 0.000 2.897 22 T HA -0.113 4.178 4.350 -0.099 0.000 0.271 22 T C 1.402 176.101 174.700 -0.002 0.000 1.084 22 T CA 1.487 63.586 62.100 -0.002 0.000 1.123 22 T CB -0.132 68.735 68.868 -0.002 0.000 0.865 22 T HN 0.217 nan 8.240 nan 0.000 0.496 23 E N 0.964 121.163 120.200 -0.001 0.000 2.418 23 E HA -0.009 4.282 4.350 -0.099 0.000 0.197 23 E C 1.934 178.533 176.600 -0.001 0.000 1.026 23 E CA 0.512 56.911 56.400 -0.001 0.000 0.862 23 E CB 0.012 29.711 29.700 -0.001 0.000 0.799 23 E HN 0.600 nan 8.360 nan 0.000 0.518 24 K N 0.275 120.674 120.400 -0.001 0.000 2.400 24 K HA 0.035 4.296 4.320 -0.099 0.000 0.194 24 K C 0.854 177.453 176.600 -0.001 0.000 1.033 24 K CA 0.350 56.636 56.287 -0.001 0.000 1.021 24 K CB 0.454 32.954 32.500 -0.001 0.000 0.808 24 K HN 0.040 nan 8.250 nan 0.000 0.505 25 E N 1.687 121.886 120.200 -0.001 0.000 2.242 25 E HA 0.194 4.485 4.350 -0.099 0.000 0.275 25 E C -0.056 176.543 176.600 -0.002 0.000 1.002 25 E CA -0.768 55.631 56.400 -0.002 0.000 0.841 25 E CB 0.499 30.198 29.700 -0.002 0.000 1.109 25 E HN 0.230 nan 8.360 nan 0.000 0.394 26 T N -0.676 113.877 114.554 -0.002 0.000 2.766 26 T HA 0.376 4.667 4.350 -0.099 0.000 0.295 26 T C 0.529 175.227 174.700 -0.002 0.000 1.024 26 T CA -0.042 62.057 62.100 -0.002 0.000 1.018 26 T CB 0.370 69.237 68.868 -0.002 0.000 1.002 26 T HN 0.771 nan 8.240 nan 0.000 0.532 41 N N 0.786 119.485 118.700 -0.000 0.000 2.664 41 N HA 0.515 5.196 4.740 -0.099 0.000 0.257 41 N C 0.639 176.166 175.510 0.028 0.000 1.108 41 N CA 0.489 53.547 53.050 0.013 0.000 0.822 41 N CB 1.293 39.790 38.487 0.016 0.000 1.199 41 N HN 0.537 nan 8.380 nan 0.000 0.529 42 S N 0.840 116.555 115.700 0.026 0.000 2.369 42 S HA -0.283 4.128 4.470 -0.099 0.000 0.225 42 S C 1.978 176.608 174.600 0.049 0.000 1.043 42 S CA 2.422 60.642 58.200 0.034 0.000 1.074 42 S CB -0.164 63.051 63.200 0.026 0.000 0.962 42 S HN 0.751 nan 8.310 nan 0.000 0.433 43 K N 0.059 120.487 120.400 0.046 0.000 2.026 43 K HA -0.013 4.248 4.320 -0.099 0.000 0.208 43 K C 2.257 178.912 176.600 0.091 0.000 1.048 43 K CA 1.506 57.828 56.287 0.057 0.000 0.929 43 K CB -0.286 32.237 32.500 0.038 0.000 0.713 43 K HN 0.427 nan 8.250 nan 0.000 0.439 44 L N 0.946 122.228 121.223 0.099 0.000 2.093 44 L HA -0.155 4.126 4.340 -0.099 0.000 0.208 44 L C 2.315 179.287 176.870 0.169 0.000 1.085 44 L CA 0.736 55.670 54.840 0.156 0.000 0.755 44 L CB -0.282 41.861 42.059 0.141 0.000 0.904 44 L HN 0.202 nan 8.230 nan 0.000 0.435 45 L N -1.110 120.191 121.223 0.129 0.000 2.042 45 L HA -0.241 4.040 4.340 -0.099 0.000 0.210 45 L C 2.827 179.798 176.870 0.169 0.000 1.076 45 L CA 1.419 56.354 54.840 0.158 0.000 0.749 45 L CB -0.534 41.586 42.059 0.102 0.000 0.893 45 L HN 0.248 nan 8.230 nan 0.000 0.432 46 S N -0.684 115.089 115.700 0.121 0.000 2.355 46 S HA -0.176 4.235 4.470 -0.099 0.000 0.222 46 S C 2.137 176.794 174.600 0.094 0.000 1.031 46 S CA 1.854 60.111 58.200 0.095 0.000 0.993 46 S CB -0.307 62.937 63.200 0.073 0.000 0.859 46 S HN 0.624 nan 8.310 nan 0.000 0.453 47 T N 0.574 115.199 114.554 0.118 0.000 2.777 47 T HA -0.094 4.197 4.350 -0.099 0.000 0.266 47 T C 2.160 176.913 174.700 0.088 0.000 1.040 47 T CA 1.757 63.925 62.100 0.113 0.000 1.141 47 T CB -1.119 67.860 68.868 0.185 0.000 0.868 47 T HN 0.553 nan 8.240 nan 0.000 0.444 48 S N 2.810 118.597 115.700 0.146 0.000 2.368 48 S HA 0.039 4.450 4.470 -0.099 0.000 0.225 48 S C 2.492 177.106 174.600 0.023 0.000 1.030 48 S CA 0.895 59.192 58.200 0.162 0.000 0.999 48 S CB -1.050 62.358 63.200 0.346 0.000 0.844 48 S HN 0.747 nan 8.310 nan 0.000 0.459 49 A N 2.237 125.068 122.820 0.019 0.000 1.930 49 A HA -0.030 4.231 4.320 -0.099 0.000 0.217 49 A C 2.225 179.759 177.584 -0.083 0.000 1.175 49 A CA 1.666 53.641 52.037 -0.104 0.000 0.627 49 A CB -0.689 18.303 19.000 -0.013 0.000 0.815 49 A HN 0.602 nan 8.150 nan 0.000 0.443 50 K N -0.617 119.769 120.400 -0.023 0.000 2.026 50 K HA -0.232 4.029 4.320 -0.099 0.000 0.208 50 K C 2.323 178.907 176.600 -0.027 0.000 1.048 50 K CA 1.743 58.021 56.287 -0.016 0.000 0.929 50 K CB -0.162 32.342 32.500 0.008 0.000 0.713 50 K HN 0.274 nan 8.250 nan 0.000 0.439 51 R N 1.272 121.756 120.500 -0.026 0.000 2.081 51 R HA -0.031 4.249 4.340 -0.099 0.000 0.235 51 R C 2.011 178.291 176.300 -0.034 0.000 1.131 51 R CA 1.594 57.685 56.100 -0.014 0.000 0.960 51 R CB -0.611 29.685 30.300 -0.006 0.000 0.856 51 R HN 0.343 nan 8.270 nan 0.000 0.436 52 I N 0.274 120.748 120.570 -0.160 0.000 2.226 52 I HA -0.248 3.863 4.170 -0.099 0.000 0.245 52 I C 2.410 178.471 176.117 -0.094 0.000 1.100 52 I CA 1.518 62.602 61.300 -0.360 0.000 1.374 52 I CB -0.346 37.202 38.000 -0.752 0.000 1.057 52 I HN 0.279 nan 8.210 nan 0.000 0.413 53 Q N 1.292 121.050 119.800 -0.071 0.000 2.124 53 Q HA -0.229 4.052 4.340 -0.099 0.000 0.202 53 Q C 2.351 178.364 176.000 0.021 0.000 0.977 53 Q CA 2.178 57.974 55.803 -0.012 0.000 0.850 53 Q CB -0.133 28.587 28.738 -0.030 0.000 0.901 53 Q HN 0.186 nan 8.270 nan 0.000 0.429 54 K N 0.172 120.582 120.400 0.017 0.000 2.057 54 K HA -0.123 4.137 4.320 -0.099 0.000 0.206 54 K C 1.841 178.484 176.600 0.073 0.000 1.050 54 K CA 1.690 57.997 56.287 0.033 0.000 0.935 54 K CB -0.401 32.113 32.500 0.023 0.000 0.715 54 K HN 0.595 nan 8.250 nan 0.000 0.439 55 E N 0.012 120.275 120.200 0.104 0.000 2.110 55 E HA -0.152 4.139 4.350 -0.099 0.000 0.193 55 E C 2.072 178.845 176.600 0.289 0.000 0.988 55 E CA 1.363 57.874 56.400 0.185 0.000 0.804 55 E CB -0.221 29.589 29.700 0.182 0.000 0.745 55 E HN 0.236 nan 8.360 nan 0.000 0.458 56 L N 1.206 122.610 121.223 0.301 0.000 2.017 56 L HA -0.113 4.168 4.340 -0.099 0.000 0.208 56 L C 2.269 179.161 176.870 0.037 0.000 1.073 56 L CA 2.015 56.946 54.840 0.152 0.000 0.745 56 L CB -0.765 41.304 42.059 0.016 0.000 0.894 56 L HN 0.001 nan 8.230 nan 0.000 0.432 57 A N -0.618 122.224 122.820 0.038 0.000 1.883 57 A HA -0.310 3.951 4.320 -0.099 0.000 0.217 57 A C 2.101 179.705 177.584 0.032 0.000 1.186 57 A CA 2.031 54.078 52.037 0.016 0.000 0.624 57 A CB -1.131 17.877 19.000 0.013 0.000 0.822 57 A HN 0.613 nan 8.150 nan 0.000 0.444 58 D N -0.467 119.970 120.400 0.062 0.000 2.097 58 D HA -0.143 4.438 4.640 -0.099 0.000 0.195 58 D C 1.657 177.999 176.300 0.070 0.000 0.989 58 D CA 1.485 55.524 54.000 0.064 0.000 0.827 58 D CB -0.247 40.601 40.800 0.079 0.000 0.966 58 D HN 0.419 nan 8.370 nan 0.000 0.456 59 I N -0.428 120.204 120.570 0.102 0.000 2.761 59 I HA -0.150 3.961 4.170 -0.099 0.000 0.261 59 I C 1.462 177.605 176.117 0.042 0.000 1.198 59 I CA 0.888 62.249 61.300 0.101 0.000 1.482 59 I CB -0.001 38.112 38.000 0.188 0.000 1.100 59 I HN 0.055 nan 8.210 nan 0.000 0.445 60 T N 0.910 115.470 114.554 0.009 0.000 2.851 60 T HA -0.123 4.168 4.350 -0.099 0.000 0.262 60 T C 1.709 176.408 174.700 -0.002 0.000 1.043 60 T CA 1.161 63.250 62.100 -0.019 0.000 1.140 60 T CB -0.179 68.659 68.868 -0.049 0.000 0.872 60 T HN 0.246 nan 8.240 nan 0.000 0.446 61 L N 1.301 122.529 121.223 0.008 0.000 2.056 61 L HA 0.118 4.399 4.340 -0.099 0.000 0.207 61 L C 0.320 177.201 176.870 0.017 0.000 1.078 61 L CA 1.739 56.585 54.840 0.010 0.000 0.749 61 L CB -0.023 42.043 42.059 0.013 0.000 0.901 61 L HN 0.043 nan 8.230 nan 0.000 0.433 62 D N 0.160 120.576 120.400 0.027 0.000 2.513 62 D HA 0.275 4.856 4.640 -0.099 0.000 0.295 62 D C -2.622 173.703 176.300 0.042 0.000 1.202 62 D CA -2.109 51.910 54.000 0.032 0.000 0.849 62 D CB 0.718 41.538 40.800 0.032 0.000 1.116 62 D HN 0.138 nan 8.370 nan 0.000 0.502 63 P HA 0.311 nan 4.420 nan 0.000 0.274 63 P C -2.670 174.659 177.300 0.049 0.000 1.231 63 P CA -1.483 61.646 63.100 0.049 0.000 0.790 63 P CB 0.320 32.044 31.700 0.039 0.000 0.951 64 P HA 0.201 nan 4.420 nan 0.000 0.269 64 P C -2.369 174.959 177.300 0.047 0.000 1.215 64 P CA -1.250 61.881 63.100 0.052 0.000 0.780 64 P CB -1.272 30.463 31.700 0.058 0.000 0.898 65 P HA -0.031 nan 4.420 nan 0.000 0.266 65 P C -0.038 177.292 177.300 0.050 0.000 1.195 65 P CA 0.637 63.764 63.100 0.044 0.000 0.768 65 P CB -0.218 31.509 31.700 0.044 0.000 0.838 66 N N -1.764 116.966 118.700 0.050 0.000 2.863 66 N HA -0.168 4.513 4.740 -0.099 0.000 0.245 66 N C -0.814 174.730 175.510 0.056 0.000 1.001 66 N CA 0.428 53.512 53.050 0.057 0.000 0.901 66 N CB -1.500 37.030 38.487 0.071 0.000 1.124 66 N HN 0.385 nan 8.380 nan 0.000 0.582 67 C N 0.237 119.568 119.300 0.051 0.000 2.802 67 C HA 0.837 5.238 4.460 -0.099 0.000 0.307 67 C C 0.316 175.336 174.990 0.050 0.000 1.222 67 C CA -0.605 58.443 59.018 0.050 0.000 1.580 67 C CB 1.731 29.502 27.740 0.051 0.000 2.119 67 C HN 0.394 nan 8.230 nan 0.000 0.479 68 S N 0.847 116.579 115.700 0.053 0.000 2.588 68 S HA 0.961 5.372 4.470 -0.099 0.000 0.275 68 S C -1.037 173.598 174.600 0.059 0.000 1.130 68 S CA -0.276 57.951 58.200 0.045 0.000 0.855 68 S CB 1.946 65.165 63.200 0.032 0.000 1.116 68 S HN 1.922 nan 8.310 nan 0.000 0.472 69 A N 0.240 123.082 122.820 0.036 0.000 2.604 69 A HA 0.997 5.258 4.320 -0.099 0.000 0.295 69 A C -0.136 177.321 177.584 -0.212 0.000 1.067 69 A CA -0.268 51.800 52.037 0.052 0.000 0.683 69 A CB 0.953 20.122 19.000 0.283 0.000 1.281 69 A HN 2.269 nan 8.150 nan 0.000 0.407 70 G N 0.034 108.606 108.800 -0.381 0.000 2.451 70 G HA2 0.657 4.558 3.960 -0.099 0.000 0.292 70 G HA3 0.657 4.558 3.960 -0.099 0.000 0.292 70 G C -3.587 170.812 174.900 -0.835 0.000 1.427 70 G CA -0.800 43.729 45.100 -0.952 0.000 0.792 70 G HN 0.554 nan 8.290 nan 0.000 0.498 71 P HA 0.192 nan 4.420 nan 0.000 0.266 71 P C 0.402 177.610 177.300 -0.152 0.000 1.195 71 P CA 0.065 62.936 63.100 -0.381 0.000 0.768 71 P CB 0.929 32.480 31.700 -0.248 0.000 0.838 72 K N 0.992 121.385 120.400 -0.012 0.000 2.228 72 K HA 0.117 4.378 4.320 -0.099 0.000 0.202 72 K C 1.300 177.886 176.600 -0.023 0.000 1.051 72 K CA 1.098 57.377 56.287 -0.014 0.000 0.960 72 K CB -0.031 32.483 32.500 0.024 0.000 0.743 72 K HN 0.690 nan 8.250 nan 0.000 0.458 73 G N -0.318 108.477 108.800 -0.008 0.000 2.604 73 G HA2 -0.033 3.867 3.960 -0.099 0.000 0.242 73 G HA3 -0.033 3.867 3.960 -0.099 0.000 0.242 73 G C -0.873 174.030 174.900 0.004 0.000 1.208 73 G CA -0.439 44.658 45.100 -0.006 0.000 0.912 73 G HN -0.137 nan 8.290 nan 0.000 0.502 74 D N 0.356 120.766 120.400 0.016 0.000 2.264 74 D HA -0.024 4.557 4.640 -0.099 0.000 0.208 74 D C 0.760 177.091 176.300 0.052 0.000 0.966 74 D CA 0.624 54.638 54.000 0.024 0.000 0.864 74 D CB 0.084 40.898 40.800 0.023 0.000 0.933 74 D HN 0.191 nan 8.370 nan 0.000 0.499 75 N N 1.207 119.957 118.700 0.083 0.000 2.406 75 N HA 0.020 4.701 4.740 -0.099 0.000 0.251 75 N C 1.198 176.810 175.510 0.170 0.000 1.069 75 N CA -0.201 52.935 53.050 0.143 0.000 0.947 75 N CB 0.461 39.043 38.487 0.159 0.000 1.111 75 N HN 0.113 nan 8.380 nan 0.000 0.497 76 I N 1.102 121.742 120.570 0.116 0.000 3.001 76 I HA -0.078 4.033 4.170 -0.099 0.000 0.268 76 I C 0.231 176.371 176.117 0.038 0.000 1.267 76 I CA 0.936 62.264 61.300 0.047 0.000 1.472 76 I CB -0.276 37.640 38.000 -0.140 0.000 1.089 76 I HN 0.337 nan 8.210 nan 0.000 0.468 77 Y N 1.517 121.917 120.300 0.167 0.000 2.546 77 Y HA 0.246 4.808 4.550 0.021 0.000 0.287 77 Y C 0.692 176.748 175.900 0.260 0.000 1.158 77 Y CA 0.161 58.368 58.100 0.179 0.000 1.307 77 Y CB 0.185 38.703 38.460 0.098 0.000 1.036 77 Y HN 0.195 nan 8.280 nan 0.000 0.532 78 E N -0.268 120.177 120.200 0.409 0.000 2.186 78 E HA 0.114 4.404 4.350 -0.099 0.000 0.255 78 E C -1.430 175.451 176.600 0.469 0.000 0.881 78 E CA -0.316 56.270 56.400 0.310 0.000 0.752 78 E CB 0.828 30.642 29.700 0.190 0.000 1.176 78 E HN 0.099 nan 8.360 nan 0.000 0.421 79 W N 1.303 122.642 121.300 0.065 0.000 2.578 79 W HA 0.500 5.102 4.660 -0.097 0.000 0.353 79 W C 0.456 176.970 176.519 -0.009 0.000 1.088 79 W CA -0.955 56.417 57.345 0.044 0.000 1.235 79 W CB 0.881 30.398 29.460 0.095 0.000 1.362 79 W HN 0.286 nan 8.180 nan 0.000 0.592 80 R N 1.094 121.717 120.500 0.205 0.000 2.670 80 R HA 0.668 4.949 4.340 -0.099 0.000 0.289 80 R C -0.841 175.531 176.300 0.121 0.000 0.965 80 R CA -0.337 55.830 56.100 0.112 0.000 0.899 80 R CB 1.851 32.173 30.300 0.037 0.000 1.173 80 R HN 0.367 nan 8.270 nan 0.000 0.456 81 S N 1.279 117.049 115.700 0.115 0.000 2.542 81 S HA 0.618 5.029 4.470 -0.099 0.000 0.293 81 S C -1.235 173.446 174.600 0.134 0.000 1.089 81 S CA -0.524 57.739 58.200 0.104 0.000 0.961 81 S CB 1.634 64.872 63.200 0.063 0.000 1.062 81 S HN 0.589 nan 8.310 nan 0.000 0.483 82 T N 4.444 119.071 114.554 0.122 0.000 2.779 82 T HA 0.568 4.859 4.350 -0.099 0.000 0.280 82 T C -0.599 174.117 174.700 0.026 0.000 0.987 82 T CA -0.361 61.799 62.100 0.099 0.000 0.966 82 T CB 0.515 69.467 68.868 0.140 0.000 0.933 82 T HN 0.554 nan 8.240 nan 0.000 0.442 83 I N 3.609 124.178 120.570 -0.002 0.000 2.465 83 I HA 0.396 4.507 4.170 -0.099 0.000 0.291 83 I C -0.407 175.797 176.117 0.145 0.000 1.014 83 I CA -0.984 60.348 61.300 0.054 0.000 1.093 83 I CB 1.767 39.779 38.000 0.019 0.000 1.267 83 I HN 0.350 nan 8.210 nan 0.000 0.431 84 L N 4.922 126.224 121.223 0.130 0.000 2.326 84 L HA 0.424 4.705 4.340 -0.099 0.000 0.278 84 L C 1.026 178.054 176.870 0.264 0.000 1.092 84 L CA -0.554 54.385 54.840 0.164 0.000 0.810 84 L CB 0.809 42.927 42.059 0.098 0.000 1.153 84 L HN 0.676 nan 8.230 nan 0.000 0.439 85 G N 3.100 112.141 108.800 0.401 0.000 2.265 85 G HA2 0.170 4.071 3.960 -0.099 0.000 0.240 85 G HA3 0.170 4.071 3.960 -0.099 0.000 0.240 85 G C -2.475 172.582 174.900 0.263 0.000 1.270 85 G CA -0.622 44.743 45.100 0.443 0.000 0.901 85 G HN 0.369 nan 8.290 nan 0.000 0.507 86 P HA 0.120 nan 4.420 nan 0.000 0.265 86 P C -2.226 175.163 177.300 0.147 0.000 1.193 86 P CA -0.696 62.500 63.100 0.161 0.000 0.765 86 P CB 0.427 32.217 31.700 0.150 0.000 0.823 87 P HA -0.016 nan 4.420 nan 0.000 0.264 87 P C 1.102 178.451 177.300 0.082 0.000 1.183 87 P CA 1.460 64.613 63.100 0.088 0.000 0.763 87 P CB 0.126 31.867 31.700 0.068 0.000 0.807 88 G N 1.708 110.550 108.800 0.070 0.000 2.234 88 G HA2 -0.263 3.638 3.960 -0.099 0.000 0.260 88 G HA3 -0.263 3.638 3.960 -0.099 0.000 0.260 88 G C 0.480 175.417 174.900 0.063 0.000 0.987 88 G CA 0.444 45.579 45.100 0.058 0.000 0.625 88 G HN 0.815 nan 8.290 nan 0.000 0.532 89 S N -0.432 115.323 115.700 0.091 0.000 2.669 89 S HA 0.563 4.974 4.470 -0.099 0.000 0.270 89 S C 1.769 176.369 174.600 0.001 0.000 1.225 89 S CA 0.401 58.654 58.200 0.090 0.000 0.991 89 S CB 1.717 65.044 63.200 0.212 0.000 0.987 89 S HN 1.594 nan 8.310 nan 0.000 0.552 90 V N -1.514 118.299 119.914 -0.167 0.000 3.241 90 V HA 0.054 4.115 4.120 -0.099 0.000 0.269 90 V C 0.836 176.682 176.094 -0.412 0.000 1.151 90 V CA 0.836 62.944 62.300 -0.321 0.000 1.158 90 V CB -1.842 29.727 31.823 -0.425 0.000 0.764 90 V HN 0.847 nan 8.190 nan 0.000 0.508 91 Y N 0.658 121.065 120.300 0.178 0.000 2.485 91 Y HA 0.397 4.889 4.550 -0.097 0.000 0.260 91 Y C 1.290 177.352 175.900 0.270 0.000 1.173 91 Y CA -1.069 57.200 58.100 0.282 0.000 1.252 91 Y CB -0.232 38.388 38.460 0.267 0.000 1.123 91 Y HN 0.384 nan 8.280 nan 0.000 0.524 92 E N 0.662 121.000 120.200 0.230 0.000 2.452 92 E HA 0.241 4.532 4.350 -0.099 0.000 0.261 92 E C 1.239 177.926 176.600 0.144 0.000 0.987 92 E CA 1.135 57.641 56.400 0.176 0.000 0.926 92 E CB 0.156 29.919 29.700 0.105 0.000 0.934 92 E HN 0.598 nan 8.360 nan 0.000 0.452 93 G N 2.732 111.604 108.800 0.121 0.000 2.217 93 G HA2 -0.248 3.653 3.960 -0.099 0.000 0.246 93 G HA3 -0.248 3.653 3.960 -0.099 0.000 0.246 93 G C 0.462 175.375 174.900 0.022 0.000 0.990 93 G CA -0.080 45.057 45.100 0.062 0.000 0.627 93 G HN 0.895 nan 8.290 nan 0.000 0.522 94 G N -0.662 108.176 108.800 0.064 0.000 2.503 94 G HA2 0.588 4.488 3.960 -0.099 0.000 0.257 94 G HA3 0.588 4.488 3.960 -0.099 0.000 0.257 94 G C -0.395 174.304 174.900 -0.334 0.000 1.214 94 G CA 0.301 45.271 45.100 -0.217 0.000 0.839 94 G HN 1.020 nan 8.290 nan 0.000 0.559 95 V N 1.954 121.496 119.914 -0.620 0.000 2.376 95 V HA 0.432 4.493 4.120 -0.099 0.000 0.287 95 V C -0.967 174.584 176.094 -0.905 0.000 1.015 95 V CA -0.512 61.470 62.300 -0.529 0.000 0.834 95 V CB 0.783 32.382 31.823 -0.374 0.000 1.001 95 V HN 0.556 nan 8.190 nan 0.000 0.428 96 F N 4.435 124.134 119.950 -0.418 0.000 2.469 96 F HA 0.707 5.174 4.527 -0.100 0.000 0.332 96 F C -0.279 175.168 175.800 -0.587 0.000 1.103 96 F CA -0.704 57.069 58.000 -0.379 0.000 0.979 96 F CB 1.623 40.612 39.000 -0.018 0.000 1.137 96 F HN 0.279 nan 8.300 nan 0.000 0.463 97 F N 3.340 123.358 119.950 0.114 0.000 2.421 97 F HA 0.651 5.119 4.527 -0.099 0.000 0.337 97 F C -0.578 175.159 175.800 -0.106 0.000 1.105 97 F CA -0.987 57.012 58.000 -0.002 0.000 1.049 97 F CB 1.163 40.171 39.000 0.014 0.000 1.139 97 F HN 0.083 nan 8.300 nan 0.000 0.479 98 L N 2.517 123.751 121.223 0.019 0.000 2.354 98 L HA 0.498 4.779 4.340 -0.099 0.000 0.269 98 L C -0.755 176.101 176.870 -0.024 0.000 1.005 98 L CA -0.656 54.105 54.840 -0.132 0.000 0.819 98 L CB 1.689 43.551 42.059 -0.328 0.000 1.311 98 L HN 0.376 nan 8.230 nan 0.000 0.423 99 D N 1.935 122.313 120.400 -0.037 0.000 2.193 99 D HA 0.608 5.189 4.640 -0.099 0.000 0.244 99 D C -0.690 175.560 176.300 -0.083 0.000 1.064 99 D CA 0.149 54.135 54.000 -0.023 0.000 0.845 99 D CB 1.569 42.358 40.800 -0.018 0.000 1.148 99 D HN 0.245 nan 8.370 nan 0.000 0.464 100 I N 1.660 122.177 120.570 -0.089 0.000 2.418 100 I HA 0.256 4.367 4.170 -0.099 0.000 0.287 100 I C -0.311 175.586 176.117 -0.368 0.000 1.008 100 I CA -0.422 60.707 61.300 -0.286 0.000 1.104 100 I CB 2.020 39.831 38.000 -0.316 0.000 1.264 100 I HN 0.055 nan 8.210 nan 0.000 0.438 101 T N 5.970 120.247 114.554 -0.463 0.000 2.809 101 T HA 0.549 4.840 4.350 -0.099 0.000 0.284 101 T C -0.524 173.867 174.700 -0.515 0.000 0.992 101 T CA -0.411 61.484 62.100 -0.341 0.000 0.957 101 T CB 0.704 69.479 68.868 -0.154 0.000 0.942 101 T HN 0.073 nan 8.240 nan 0.000 0.439 102 F N 2.179 121.989 119.950 -0.233 0.000 2.397 102 F HA 0.556 5.015 4.527 -0.113 0.000 0.331 102 F C 1.446 177.254 175.800 0.013 0.000 1.090 102 F CA -0.813 57.042 58.000 -0.241 0.000 1.065 102 F CB 1.229 39.998 39.000 -0.384 0.000 1.184 102 F HN 0.492 nan 8.300 nan 0.000 0.499 103 T N -1.100 113.566 114.554 0.186 0.000 2.944 103 T HA 0.388 4.679 4.350 -0.099 0.000 0.284 103 T C -2.207 172.596 174.700 0.173 0.000 1.010 103 T CA -2.267 59.889 62.100 0.093 0.000 1.025 103 T CB 1.855 70.742 68.868 0.031 0.000 1.079 103 T HN 0.248 nan 8.240 nan 0.000 0.516 104 P HA 0.023 nan 4.420 nan 0.000 0.225 104 P C 0.847 178.273 177.300 0.210 0.000 1.148 104 P CA 0.807 63.967 63.100 0.099 0.000 0.779 104 P CB 0.016 31.703 31.700 -0.021 0.000 0.780 105 E N -2.340 117.977 120.200 0.196 0.000 2.502 105 E HA -0.082 4.209 4.350 -0.099 0.000 0.194 105 E C 0.197 176.980 176.600 0.305 0.000 1.062 105 E CA -0.253 56.308 56.400 0.267 0.000 0.867 105 E CB -0.297 29.517 29.700 0.189 0.000 0.888 105 E HN 0.302 nan 8.360 nan 0.000 0.510 106 Y N 2.460 122.832 120.300 0.121 0.000 2.610 106 Y HA -0.011 4.475 4.550 -0.106 0.000 0.332 106 Y C -1.715 174.108 175.900 -0.130 0.000 1.201 106 Y CA -1.808 56.314 58.100 0.038 0.000 1.465 106 Y CB 0.839 39.376 38.460 0.129 0.000 1.283 106 Y HN -0.063 nan 8.280 nan 0.000 0.563 107 P HA 0.060 nan 4.420 nan 0.000 0.258 107 P C 0.311 177.395 177.300 -0.361 0.000 1.416 107 P CA 0.559 63.019 63.100 -1.066 0.000 0.927 107 P CB -0.300 30.799 31.700 -1.001 0.000 1.444 108 F N 0.002 120.001 119.950 0.081 0.000 2.456 108 F HA 0.093 4.554 4.527 -0.110 0.000 0.298 108 F C 1.377 177.294 175.800 0.196 0.000 1.104 108 F CA 0.578 58.672 58.000 0.156 0.000 1.435 108 F CB -0.093 38.955 39.000 0.080 0.000 1.078 108 F HN -0.243 nan 8.300 nan 0.000 0.546 109 K N 1.169 121.686 120.400 0.195 0.000 2.259 109 K HA 0.368 4.629 4.320 -0.099 0.000 0.249 109 K C -2.674 173.648 176.600 -0.463 0.000 0.942 109 K CA -2.225 54.044 56.287 -0.030 0.000 0.816 109 K CB 1.470 33.979 32.500 0.015 0.000 1.155 109 K HN -0.247 nan 8.250 nan 0.000 0.428 110 P HA 0.149 nan 4.420 nan 0.000 0.272 110 P C -2.441 174.442 177.300 -0.695 0.000 1.230 110 P CA -1.143 61.055 63.100 -1.503 0.000 0.788 110 P CB -0.450 30.622 31.700 -1.048 0.000 0.949 111 P HA 0.135 nan 4.420 nan 0.000 0.272 111 P C -0.424 176.597 177.300 -0.465 0.000 1.230 111 P CA -0.105 62.626 63.100 -0.615 0.000 0.788 111 P CB 0.672 31.846 31.700 -0.876 0.000 0.949 112 K N 1.605 121.765 120.400 -0.401 0.000 2.262 112 K HA 0.381 4.642 4.320 -0.099 0.000 0.282 112 K C -1.277 175.163 176.600 -0.267 0.000 1.066 112 K CA -0.599 55.528 56.287 -0.268 0.000 0.901 112 K CB 0.421 32.806 32.500 -0.191 0.000 1.089 112 K HN 0.195 nan 8.250 nan 0.000 0.476 113 V N 4.123 123.919 119.914 -0.197 0.000 2.444 113 V HA 0.351 4.412 4.120 -0.099 0.000 0.294 113 V C -0.392 175.655 176.094 -0.078 0.000 1.022 113 V CA -0.747 61.454 62.300 -0.165 0.000 0.850 113 V CB 1.520 33.248 31.823 -0.158 0.000 0.992 113 V HN 0.987 nan 8.190 nan 0.000 0.426 114 T N 1.030 115.549 114.554 -0.058 0.000 2.900 114 T HA 0.721 5.012 4.350 -0.099 0.000 0.295 114 T C -0.775 173.955 174.700 0.050 0.000 1.044 114 T CA -0.588 61.532 62.100 0.033 0.000 0.995 114 T CB 1.523 70.407 68.868 0.027 0.000 1.072 114 T HN 0.092 nan 8.240 nan 0.000 0.473 115 F N 2.136 122.068 119.950 -0.029 0.000 2.467 115 F HA 0.403 4.871 4.527 -0.098 0.000 0.362 115 F C 1.784 177.616 175.800 0.052 0.000 1.090 115 F CA -0.814 57.195 58.000 0.014 0.000 1.202 115 F CB 0.992 39.983 39.000 -0.014 0.000 1.113 115 F HN 0.444 nan 8.300 nan 0.000 0.541 116 R N 0.812 121.432 120.500 0.200 0.000 2.254 116 R HA 0.106 4.387 4.340 -0.099 0.000 0.195 116 R C 0.227 176.668 176.300 0.234 0.000 0.957 116 R CA 0.267 56.477 56.100 0.183 0.000 1.024 116 R CB -0.381 30.004 30.300 0.140 0.000 0.952 116 R HN 0.443 nan 8.270 nan 0.000 0.484 117 T N 2.117 116.874 114.554 0.339 0.000 2.806 117 T HA 0.315 4.606 4.350 -0.099 0.000 0.290 117 T C 0.363 175.281 174.700 0.364 0.000 0.966 117 T CA -0.466 61.842 62.100 0.347 0.000 1.060 117 T CB 1.577 70.678 68.868 0.387 0.000 0.927 117 T HN -0.020 nan 8.240 nan 0.000 0.485 118 R N 2.286 122.895 120.500 0.182 0.000 2.570 118 R HA 0.422 4.703 4.340 -0.099 0.000 0.277 118 R C -0.266 176.289 176.300 0.423 0.000 1.039 118 R CA 0.132 56.307 56.100 0.126 0.000 1.065 118 R CB 0.303 30.365 30.300 -0.397 0.000 0.964 118 R HN 0.573 nan 8.270 nan 0.000 0.428 119 I N 2.166 122.996 120.570 0.434 0.000 2.692 119 I HA 0.157 4.268 4.170 -0.099 0.000 0.293 119 I C -1.550 174.799 176.117 0.387 0.000 1.200 119 I CA -1.041 60.520 61.300 0.435 0.000 1.036 119 I CB 1.664 39.578 38.000 -0.142 0.000 1.258 119 I HN 0.579 nan 8.210 nan 0.000 0.421 120 Y N 7.734 128.189 120.300 0.259 0.000 2.535 120 Y HA 0.455 4.946 4.550 -0.098 0.000 0.349 120 Y C -0.869 175.021 175.900 -0.016 0.000 0.992 120 Y CA 0.239 58.199 58.100 -0.233 0.000 1.248 120 Y CB -0.040 38.018 38.460 -0.670 0.000 1.124 120 Y HN 0.481 nan 8.280 nan 0.000 0.520 121 H N 4.855 123.716 119.070 -0.348 0.000 3.129 121 H HA 0.124 4.622 4.556 -0.097 0.000 0.342 121 H C 0.385 175.546 175.328 -0.277 0.000 1.092 121 H CA -0.443 55.486 56.048 -0.200 0.000 1.310 121 H CB 1.212 30.792 29.762 -0.304 0.000 1.932 121 H HN 0.822 nan 8.280 nan 0.000 0.507 122 C N 2.540 121.691 119.300 -0.248 0.000 2.437 122 C HA 0.059 4.460 4.460 -0.099 0.000 0.283 122 C C 1.170 176.137 174.990 -0.038 0.000 1.424 122 C CA 0.731 59.644 59.018 -0.175 0.000 1.782 122 C CB -1.319 26.280 27.740 -0.235 0.000 1.833 122 C HN 0.652 nan 8.230 nan 0.000 0.532 123 N N 0.411 119.234 118.700 0.205 0.000 2.230 123 N HA 0.408 5.088 4.740 -0.099 0.000 0.202 123 N C -0.471 174.987 175.510 -0.087 0.000 1.119 123 N CA 0.142 53.221 53.050 0.049 0.000 0.851 123 N CB 0.232 38.750 38.487 0.053 0.000 0.990 123 N HN 0.559 nan 8.380 nan 0.000 0.497 124 I N 1.084 121.581 120.570 -0.122 0.000 2.500 124 I HA 0.218 4.328 4.170 -0.099 0.000 0.286 124 I C -0.785 175.244 176.117 -0.147 0.000 1.063 124 I CA -1.110 60.049 61.300 -0.234 0.000 1.062 124 I CB 1.416 39.086 38.000 -0.549 0.000 1.223 124 I HN 0.061 nan 8.210 nan 0.000 0.435 125 N N 3.120 121.767 118.700 -0.088 0.000 2.495 125 N HA 0.250 4.931 4.740 -0.099 0.000 0.294 125 N C 0.517 176.023 175.510 -0.006 0.000 1.276 125 N CA -0.739 52.283 53.050 -0.047 0.000 0.973 125 N CB 0.406 38.874 38.487 -0.032 0.000 1.143 125 N HN 0.364 nan 8.380 nan 0.000 0.589 126 S N -1.275 114.438 115.700 0.022 0.000 2.515 126 S HA -0.053 4.358 4.470 -0.099 0.000 0.231 126 S C 0.863 175.484 174.600 0.034 0.000 0.987 126 S CA 0.581 58.811 58.200 0.050 0.000 0.936 126 S CB -0.284 62.951 63.200 0.059 0.000 0.766 126 S HN 0.533 nan 8.310 nan 0.000 0.528 127 Q N 0.140 119.954 119.800 0.023 0.000 2.360 127 Q HA 0.341 4.622 4.340 -0.099 0.000 0.202 127 Q C 1.400 177.424 176.000 0.040 0.000 0.915 127 Q CA 0.455 56.272 55.803 0.024 0.000 0.943 127 Q CB 0.098 28.843 28.738 0.012 0.000 1.064 127 Q HN 0.483 nan 8.270 nan 0.000 0.511 128 G N -0.427 108.402 108.800 0.049 0.000 2.162 128 G HA2 -0.268 3.633 3.960 -0.099 0.000 0.260 128 G HA3 -0.268 3.633 3.960 -0.099 0.000 0.260 128 G C 0.094 175.040 174.900 0.077 0.000 0.976 128 G CA 0.186 45.344 45.100 0.096 0.000 0.655 128 G HN 0.238 nan 8.290 nan 0.000 0.533 129 V N 1.306 121.232 119.914 0.020 0.000 2.637 129 V HA 0.394 4.455 4.120 -0.099 0.000 0.296 129 V C 1.011 177.093 176.094 -0.020 0.000 1.046 129 V CA 0.268 62.569 62.300 0.002 0.000 1.066 129 V CB 1.271 33.086 31.823 -0.013 0.000 0.968 129 V HN 0.318 nan 8.190 nan 0.000 0.483 130 I N 4.310 124.871 120.570 -0.014 0.000 2.354 130 I HA 0.268 4.379 4.170 -0.099 0.000 0.292 130 I C 0.106 176.198 176.117 -0.041 0.000 0.989 130 I CA -0.196 61.078 61.300 -0.044 0.000 1.188 130 I CB 1.434 39.435 38.000 0.003 0.000 1.342 130 I HN 0.579 nan 8.210 nan 0.000 0.457 131 C N 8.371 127.639 119.300 -0.054 0.000 2.218 131 C HA 0.528 4.928 4.460 -0.099 0.000 0.353 131 C C -0.327 174.649 174.990 -0.023 0.000 1.070 131 C CA -0.248 58.751 59.018 -0.032 0.000 1.497 131 C CB -1.374 26.348 27.740 -0.030 0.000 1.951 131 C HN 0.563 nan 8.230 nan 0.000 0.493 132 L N 7.092 128.312 121.223 -0.006 0.000 2.438 132 L HA 0.454 4.735 4.340 -0.099 0.000 0.270 132 L C 1.131 178.021 176.870 0.032 0.000 0.972 132 L CA 0.119 54.965 54.840 0.010 0.000 0.831 132 L CB 1.309 43.376 42.059 0.014 0.000 1.273 132 L HN 0.732 nan 8.230 nan 0.000 0.405 133 D N 4.464 124.885 120.400 0.036 0.000 2.149 133 D HA -0.293 4.288 4.640 -0.099 0.000 0.194 133 D C 1.495 177.847 176.300 0.087 0.000 1.001 133 D CA 2.535 56.564 54.000 0.049 0.000 0.849 133 D CB -0.423 40.399 40.800 0.037 0.000 0.939 133 D HN 0.737 nan 8.370 nan 0.000 0.449 134 I N -2.485 118.149 120.570 0.106 0.000 3.001 134 I HA 0.004 4.114 4.170 -0.099 0.000 0.268 134 I C 2.065 178.362 176.117 0.301 0.000 1.267 134 I CA 0.475 61.888 61.300 0.189 0.000 1.472 134 I CB -0.366 37.731 38.000 0.162 0.000 1.089 134 I HN -0.103 nan 8.210 nan 0.000 0.468 135 L N 0.953 122.272 121.223 0.160 0.000 2.558 135 L HA 0.063 4.344 4.340 -0.099 0.000 0.225 135 L C 1.720 178.612 176.870 0.036 0.000 1.128 135 L CA 0.206 55.091 54.840 0.075 0.000 0.868 135 L CB -0.433 41.630 42.059 0.007 0.000 1.006 135 L HN 0.369 nan 8.230 nan 0.000 0.454 136 K N -3.414 117.038 120.400 0.088 0.000 3.791 136 K HA 0.324 4.585 4.320 -0.099 0.000 0.307 136 K C 1.424 178.092 176.600 0.112 0.000 1.022 136 K CA 0.245 56.571 56.287 0.064 0.000 1.527 136 K CB -1.227 31.292 32.500 0.033 0.000 3.340 136 K HN -0.113 nan 8.250 nan 0.000 1.013 137 D N 0.134 120.584 120.400 0.083 0.000 2.310 137 D HA -0.032 4.548 4.640 -0.099 0.000 0.212 137 D C 1.441 177.801 176.300 0.100 0.000 0.965 137 D CA 1.379 55.429 54.000 0.083 0.000 0.879 137 D CB -0.570 40.261 40.800 0.051 0.000 0.921 137 D HN 0.444 nan 8.370 nan 0.000 0.510 138 N N -1.091 117.678 118.700 0.113 0.000 2.214 138 N HA 0.097 4.778 4.740 -0.099 0.000 0.214 138 N C -0.237 175.343 175.510 0.116 0.000 1.132 138 N CA -0.676 52.426 53.050 0.087 0.000 0.856 138 N CB -0.096 38.424 38.487 0.056 0.000 1.020 138 N HN 0.594 nan 8.380 nan 0.000 0.509 139 W N 2.213 123.516 121.300 0.006 0.000 2.210 139 W HA 0.181 4.787 4.660 -0.090 0.000 0.330 139 W C -0.597 175.922 176.519 0.000 0.000 1.334 139 W CA 0.073 57.421 57.345 0.005 0.000 1.227 139 W CB 0.535 30.002 29.460 0.012 0.000 1.178 139 W HN 0.100 nan 8.180 nan 0.000 0.560 140 S N 4.967 120.040 115.700 -1.045 0.000 2.536 140 S HA 0.428 4.838 4.470 -0.099 0.000 0.287 140 S C -2.123 171.689 174.600 -1.314 0.000 1.101 140 S CA -1.488 56.200 58.200 -0.853 0.000 0.950 140 S CB 2.538 65.475 63.200 -0.438 0.000 1.056 140 S HN 0.307 nan 8.310 nan 0.000 0.481 141 P HA -0.013 nan 4.420 nan 0.000 0.223 141 P C 1.262 178.300 177.300 -0.438 0.000 1.144 141 P CA 1.374 64.208 63.100 -0.445 0.000 0.783 141 P CB -0.082 31.493 31.700 -0.208 0.000 0.771 142 A N -1.235 121.340 122.820 -0.409 0.000 2.119 142 A HA -0.005 4.256 4.320 -0.099 0.000 0.216 142 A C 1.084 178.496 177.584 -0.287 0.000 1.152 142 A CA 0.360 52.231 52.037 -0.276 0.000 0.708 142 A CB -1.000 17.880 19.000 -0.200 0.000 0.805 142 A HN 0.126 nan 8.150 nan 0.000 0.460 143 L N 1.072 122.001 121.223 -0.491 0.000 2.467 143 L HA 0.238 4.518 4.340 -0.099 0.000 0.270 143 L C 0.890 177.696 176.870 -0.106 0.000 1.205 143 L CA 0.007 54.627 54.840 -0.368 0.000 0.828 143 L CB 0.740 42.440 42.059 -0.599 0.000 1.101 143 L HN 0.412 nan 8.230 nan 0.000 0.479 144 T N -2.093 112.495 114.554 0.057 0.000 2.942 144 T HA 0.386 4.677 4.350 -0.099 0.000 0.289 144 T C 1.236 176.085 174.700 0.249 0.000 1.044 144 T CA -0.936 61.275 62.100 0.185 0.000 1.023 144 T CB 1.669 70.609 68.868 0.120 0.000 1.123 144 T HN 0.254 nan 8.240 nan 0.000 0.512 145 I N 1.202 121.932 120.570 0.268 0.000 2.208 145 I HA -0.163 3.948 4.170 -0.099 0.000 0.245 145 I C 2.808 179.025 176.117 0.167 0.000 1.097 145 I CA 1.623 63.042 61.300 0.199 0.000 1.363 145 I CB -1.618 36.487 38.000 0.175 0.000 1.051 145 I HN 0.911 nan 8.210 nan 0.000 0.413 146 S N 0.711 116.511 115.700 0.166 0.000 2.365 146 S HA -0.244 4.166 4.470 -0.099 0.000 0.225 146 S C 2.059 176.717 174.600 0.098 0.000 1.039 146 S CA 1.618 59.894 58.200 0.126 0.000 1.033 146 S CB -0.095 63.172 63.200 0.111 0.000 0.887 146 S HN 0.410 nan 8.310 nan 0.000 0.447 147 K N 0.139 120.595 120.400 0.093 0.000 2.097 147 K HA -0.040 4.221 4.320 -0.099 0.000 0.206 147 K C 2.071 178.722 176.600 0.085 0.000 1.049 147 K CA 1.454 57.784 56.287 0.072 0.000 0.933 147 K CB -0.388 32.140 32.500 0.046 0.000 0.717 147 K HN 0.269 nan 8.250 nan 0.000 0.442 148 V N 1.869 121.856 119.914 0.121 0.000 2.295 148 V HA -0.248 3.813 4.120 -0.099 0.000 0.246 148 V C 2.197 178.332 176.094 0.069 0.000 1.049 148 V CA 1.642 64.011 62.300 0.116 0.000 1.024 148 V CB -0.395 31.512 31.823 0.140 0.000 0.648 148 V HN 0.277 nan 8.190 nan 0.000 0.447 149 L N -1.110 120.152 121.223 0.065 0.000 2.093 149 L HA -0.166 4.115 4.340 -0.099 0.000 0.208 149 L C 2.449 179.345 176.870 0.044 0.000 1.085 149 L CA 0.868 55.734 54.840 0.043 0.000 0.755 149 L CB -0.599 41.493 42.059 0.056 0.000 0.904 149 L HN 0.287 nan 8.230 nan 0.000 0.435 150 L N -0.343 120.911 121.223 0.053 0.000 2.042 150 L HA -0.212 4.069 4.340 -0.099 0.000 0.210 150 L C 2.682 179.577 176.870 0.042 0.000 1.076 150 L CA 1.714 56.583 54.840 0.047 0.000 0.749 150 L CB -0.973 41.114 42.059 0.047 0.000 0.893 150 L HN 0.153 nan 8.230 nan 0.000 0.432 151 S N -0.844 114.883 115.700 0.044 0.000 2.402 151 S HA -0.047 4.364 4.470 -0.099 0.000 0.229 151 S C 1.995 176.613 174.600 0.029 0.000 1.021 151 S CA 0.887 59.110 58.200 0.039 0.000 0.974 151 S CB -0.151 63.076 63.200 0.046 0.000 0.800 151 S HN 0.366 nan 8.310 nan 0.000 0.484 152 I N 0.812 121.399 120.570 0.028 0.000 2.252 152 I HA -0.193 3.918 4.170 -0.099 0.000 0.245 152 I C 2.244 178.368 176.117 0.011 0.000 1.102 152 I CA 0.685 61.996 61.300 0.017 0.000 1.385 152 I CB -0.424 37.596 38.000 0.032 0.000 1.064 152 I HN 0.340 nan 8.210 nan 0.000 0.414 153 C N -0.278 119.038 119.300 0.027 0.000 2.429 153 C HA -0.175 4.226 4.460 -0.099 0.000 0.277 153 C C 3.319 178.339 174.990 0.050 0.000 1.262 153 C CA 1.504 60.545 59.018 0.039 0.000 1.733 153 C CB -0.945 26.825 27.740 0.050 0.000 2.010 153 C HN 0.554 nan 8.230 nan 0.000 0.483 154 S N 0.242 115.969 115.700 0.046 0.000 2.382 154 S HA -0.156 4.255 4.470 -0.099 0.000 0.228 154 S C 1.748 176.384 174.600 0.060 0.000 1.027 154 S CA 1.352 59.584 58.200 0.053 0.000 0.991 154 S CB -0.341 62.884 63.200 0.042 0.000 0.823 154 S HN 0.496 nan 8.310 nan 0.000 0.469 155 L N 1.379 122.626 121.223 0.040 0.000 2.141 155 L HA 0.170 4.451 4.340 -0.099 0.000 0.209 155 L C 2.032 178.992 176.870 0.149 0.000 1.094 155 L CA 1.439 56.311 54.840 0.052 0.000 0.763 155 L CB -0.442 41.599 42.059 -0.031 0.000 0.908 155 L HN 0.375 nan 8.230 nan 0.000 0.437 156 L N -1.680 119.582 121.223 0.065 0.000 2.156 156 L HA -0.145 4.136 4.340 -0.099 0.000 0.208 156 L C 2.208 179.264 176.870 0.310 0.000 1.095 156 L CA 1.351 56.268 54.840 0.129 0.000 0.770 156 L CB -0.939 41.081 42.059 -0.064 0.000 0.914 156 L HN 0.233 nan 8.230 nan 0.000 0.439 157 T N -1.540 113.132 114.554 0.196 0.000 2.851 157 T HA -0.045 4.246 4.350 -0.099 0.000 0.262 157 T C 0.453 175.241 174.700 0.147 0.000 1.043 157 T CA 0.891 63.094 62.100 0.171 0.000 1.140 157 T CB 0.048 68.987 68.868 0.118 0.000 0.872 157 T HN 0.204 nan 8.240 nan 0.000 0.446 158 D N 1.410 121.882 120.400 0.119 0.000 2.389 158 D HA 0.293 4.873 4.640 -0.099 0.000 0.256 158 D C 0.028 176.351 176.300 0.038 0.000 1.239 158 D CA -0.358 53.687 54.000 0.075 0.000 0.925 158 D CB 0.980 41.816 40.800 0.061 0.000 1.145 158 D HN 0.408 nan 8.370 nan 0.000 0.542 159 C N 1.713 120.973 119.300 -0.067 0.000 2.633 159 C HA 0.451 4.852 4.460 -0.099 0.000 0.345 159 C C 0.710 175.587 174.990 -0.188 0.000 1.384 159 C CA -0.555 58.359 59.018 -0.174 0.000 2.418 159 C CB 0.285 27.645 27.740 -0.633 0.000 2.425 159 C HN 0.551 nan 8.230 nan 0.000 0.705 160 N N 1.492 120.102 118.700 -0.150 0.000 2.776 160 N HA 0.393 5.073 4.740 -0.099 0.000 0.245 160 N C -1.560 173.871 175.510 -0.132 0.000 1.121 160 N CA -2.239 50.749 53.050 -0.103 0.000 0.852 160 N CB 0.870 39.335 38.487 -0.036 0.000 1.142 160 N HN 0.559 nan 8.380 nan 0.000 0.514 161 P HA -0.012 nan 4.420 nan 0.000 0.230 161 P C 0.780 178.049 177.300 -0.051 0.000 1.158 161 P CA 0.434 63.461 63.100 -0.122 0.000 0.769 161 P CB 0.314 31.979 31.700 -0.059 0.000 0.807 162 A N -0.349 122.450 122.820 -0.035 0.000 2.066 162 A HA -0.088 4.173 4.320 -0.099 0.000 0.218 162 A C 1.187 178.758 177.584 -0.021 0.000 1.157 162 A CA 1.256 53.282 52.037 -0.019 0.000 0.670 162 A CB -0.632 18.362 19.000 -0.010 0.000 0.804 162 A HN 0.059 nan 8.150 nan 0.000 0.453 163 D N -0.734 119.648 120.400 -0.030 0.000 2.656 163 D HA 0.280 4.861 4.640 -0.099 0.000 0.303 163 D C -2.989 173.290 176.300 -0.035 0.000 1.199 163 D CA -1.761 52.224 54.000 -0.026 0.000 0.797 163 D CB 1.210 42.000 40.800 -0.016 0.000 1.170 163 D HN 0.148 nan 8.370 nan 0.000 0.509 164 P HA 0.259 nan 4.420 nan 0.000 0.282 164 P C 0.653 177.926 177.300 -0.044 0.000 1.259 164 P CA -0.533 62.535 63.100 -0.054 0.000 0.826 164 P CB 1.976 33.636 31.700 -0.066 0.000 1.064 165 L N 0.536 121.728 121.223 -0.050 0.000 2.556 165 L HA 0.176 4.457 4.340 -0.099 0.000 0.226 165 L C 0.346 177.183 176.870 -0.056 0.000 1.089 165 L CA 0.285 55.097 54.840 -0.047 0.000 0.864 165 L CB 0.411 42.441 42.059 -0.048 0.000 1.067 165 L HN 0.087 nan 8.230 nan 0.000 0.477 166 V N 0.138 120.005 119.914 -0.078 0.000 2.304 166 V HA 0.322 4.382 4.120 -0.099 0.000 0.278 166 V C 1.204 177.246 176.094 -0.087 0.000 1.018 166 V CA -0.276 61.968 62.300 -0.094 0.000 0.814 166 V CB 0.777 32.507 31.823 -0.154 0.000 1.021 166 V HN 0.258 nan 8.190 nan 0.000 0.440 167 G N 3.504 112.271 108.800 -0.055 0.000 2.446 167 G HA2 -0.243 3.658 3.960 -0.099 0.000 0.217 167 G HA3 -0.243 3.658 3.960 -0.099 0.000 0.217 167 G C 1.690 176.569 174.900 -0.034 0.000 1.168 167 G CA 1.408 46.485 45.100 -0.038 0.000 0.771 167 G HN 0.770 nan 8.290 nan 0.000 0.551 168 S N 0.738 116.418 115.700 -0.034 0.000 2.382 168 S HA -0.039 4.372 4.470 -0.099 0.000 0.228 168 S C 2.309 176.898 174.600 -0.019 0.000 1.027 168 S CA 1.183 59.374 58.200 -0.015 0.000 0.991 168 S CB -0.362 62.837 63.200 -0.002 0.000 0.823 168 S HN 0.387 nan 8.310 nan 0.000 0.469 169 I N 2.179 122.690 120.570 -0.097 0.000 2.315 169 I HA -0.092 4.019 4.170 -0.099 0.000 0.248 169 I C 3.035 179.154 176.117 0.004 0.000 1.117 169 I CA 1.039 62.270 61.300 -0.115 0.000 1.404 169 I CB -0.681 37.068 38.000 -0.417 0.000 1.071 169 I HN 0.402 nan 8.210 nan 0.000 0.419 170 A N 1.178 123.969 122.820 -0.049 0.000 1.898 170 A HA -0.209 4.052 4.320 -0.099 0.000 0.216 170 A C 2.485 180.090 177.584 0.034 0.000 1.181 170 A CA 2.360 54.374 52.037 -0.039 0.000 0.620 170 A CB -1.172 17.791 19.000 -0.062 0.000 0.819 170 A HN 0.512 nan 8.150 nan 0.000 0.442 171 T N -2.278 112.291 114.554 0.024 0.000 2.821 171 T HA -0.231 4.059 4.350 -0.099 0.000 0.267 171 T C 1.978 176.708 174.700 0.049 0.000 1.046 171 T CA 1.607 63.726 62.100 0.031 0.000 1.139 171 T CB -0.428 68.451 68.868 0.019 0.000 0.871 171 T HN 0.556 nan 8.240 nan 0.000 0.454 172 Q N -0.676 119.172 119.800 0.080 0.000 2.124 172 Q HA -0.153 4.128 4.340 -0.099 0.000 0.202 172 Q C 2.131 178.196 176.000 0.108 0.000 0.977 172 Q CA 1.338 57.208 55.803 0.111 0.000 0.850 172 Q CB -0.360 28.486 28.738 0.179 0.000 0.901 172 Q HN 0.728 nan 8.270 nan 0.000 0.429 173 Y N 0.300 120.552 120.300 -0.080 0.000 2.207 173 Y HA -0.263 4.229 4.550 -0.097 0.000 0.287 173 Y C 1.968 177.761 175.900 -0.179 0.000 1.156 173 Y CA 1.731 59.644 58.100 -0.311 0.000 1.182 173 Y CB 0.036 38.204 38.460 -0.487 0.000 0.979 173 Y HN 0.180 nan 8.280 nan 0.000 0.521 174 M N -0.913 118.676 119.600 -0.019 0.000 2.156 174 M HA -0.084 4.336 4.480 -0.099 0.000 0.264 174 M C 2.095 178.339 176.300 -0.095 0.000 1.067 174 M CA 2.064 57.323 55.300 -0.068 0.000 1.131 174 M CB -1.548 31.058 32.600 0.009 0.000 1.368 174 M HN 0.455 nan 8.290 nan 0.000 0.416 175 T N -3.352 111.171 114.554 -0.051 0.000 3.014 175 T HA 0.108 4.398 4.350 -0.099 0.000 0.250 175 T C 0.742 175.418 174.700 -0.039 0.000 1.060 175 T CA 0.221 62.298 62.100 -0.039 0.000 1.040 175 T CB 0.082 68.943 68.868 -0.012 0.000 0.971 175 T HN 0.162 nan 8.240 nan 0.000 0.497 176 N N 0.661 119.340 118.700 -0.036 0.000 2.700 176 N HA 0.293 4.974 4.740 -0.099 0.000 0.242 176 N C 0.542 176.045 175.510 -0.013 0.000 1.541 176 N CA -0.344 52.696 53.050 -0.018 0.000 0.764 176 N CB 1.042 39.537 38.487 0.014 0.000 1.319 176 N HN 0.133 nan 8.380 nan 0.000 0.518 177 R N 1.184 121.632 120.500 -0.088 0.000 2.105 177 R HA 0.069 4.350 4.340 -0.099 0.000 0.239 177 R C 1.677 177.973 176.300 -0.007 0.000 1.135 177 R CA 2.225 58.250 56.100 -0.125 0.000 0.967 177 R CB -0.320 29.823 30.300 -0.262 0.000 0.861 177 R HN 0.369 nan 8.270 nan 0.000 0.442 178 A N 0.278 123.085 122.820 -0.022 0.000 1.883 178 A HA -0.222 4.039 4.320 -0.099 0.000 0.217 178 A C 2.124 179.711 177.584 0.005 0.000 1.186 178 A CA 1.910 53.941 52.037 -0.010 0.000 0.624 178 A CB -0.708 18.280 19.000 -0.020 0.000 0.822 178 A HN 0.490 nan 8.150 nan 0.000 0.444 179 E N -0.715 119.494 120.200 0.015 0.000 2.072 179 E HA -0.207 4.083 4.350 -0.099 0.000 0.191 179 E C 1.923 178.530 176.600 0.010 0.000 0.985 179 E CA 1.475 57.878 56.400 0.004 0.000 0.801 179 E CB -0.503 29.205 29.700 0.014 0.000 0.750 179 E HN 0.744 nan 8.360 nan 0.000 0.452 180 H N 0.321 119.393 119.070 0.003 0.000 2.319 180 H HA -0.143 4.354 4.556 -0.099 0.000 0.297 180 H C 1.039 176.373 175.328 0.010 0.000 1.097 180 H CA 2.075 58.172 56.048 0.081 0.000 1.285 180 H CB 0.063 29.913 29.762 0.147 0.000 1.368 180 H HN 0.192 nan 8.280 nan 0.000 0.495 181 D N 0.220 120.685 120.400 0.109 0.000 2.149 181 D HA -0.087 4.494 4.640 -0.099 0.000 0.201 181 D C 2.506 178.741 176.300 -0.108 0.000 0.972 181 D CA 0.476 54.484 54.000 0.014 0.000 0.835 181 D CB -0.295 40.543 40.800 0.063 0.000 0.966 181 D HN 0.359 nan 8.370 nan 0.000 0.476 182 R N 0.158 120.602 120.500 -0.093 0.000 2.083 182 R HA -0.129 4.152 4.340 -0.099 0.000 0.237 182 R C 2.049 178.242 176.300 -0.179 0.000 1.137 182 R CA 1.211 57.247 56.100 -0.106 0.000 0.951 182 R CB -0.050 30.204 30.300 -0.077 0.000 0.851 182 R HN 0.065 nan 8.270 nan 0.000 0.434 183 M N 0.052 119.460 119.600 -0.320 0.000 2.117 183 M HA -0.089 4.331 4.480 -0.099 0.000 0.262 183 M C 2.450 178.378 176.300 -0.620 0.000 1.065 183 M CA 1.663 56.614 55.300 -0.582 0.000 1.114 183 M CB -1.016 30.922 32.600 -1.104 0.000 1.361 183 M HN 0.312 nan 8.290 nan 0.000 0.408 184 A N 0.308 122.805 122.820 -0.538 0.000 1.908 184 A HA -0.181 4.080 4.320 -0.099 0.000 0.218 184 A C 2.316 179.862 177.584 -0.063 0.000 1.181 184 A CA 1.585 53.484 52.037 -0.230 0.000 0.627 184 A CB -0.608 18.215 19.000 -0.295 0.000 0.818 184 A HN 0.470 nan 8.150 nan 0.000 0.445 185 R N -0.923 119.512 120.500 -0.108 0.000 2.092 185 R HA -0.151 4.130 4.340 -0.099 0.000 0.231 185 R C 2.557 178.879 176.300 0.036 0.000 1.119 185 R CA 1.479 57.562 56.100 -0.028 0.000 0.970 185 R CB -0.332 29.938 30.300 -0.050 0.000 0.864 185 R HN 0.800 nan 8.270 nan 0.000 0.440 186 Q N -0.016 119.797 119.800 0.022 0.000 2.050 186 Q HA -0.195 4.086 4.340 -0.099 0.000 0.202 186 Q C 1.529 177.609 176.000 0.133 0.000 0.980 186 Q CA 1.496 57.330 55.803 0.052 0.000 0.840 186 Q CB -0.058 28.708 28.738 0.047 0.000 0.898 186 Q HN 0.335 nan 8.270 nan 0.000 0.424 187 W N 0.719 121.984 121.300 -0.059 0.000 2.374 187 W HA -0.077 4.523 4.660 -0.100 0.000 0.288 187 W C 2.328 178.939 176.519 0.153 0.000 1.218 187 W CA 1.591 58.980 57.345 0.073 0.000 1.245 187 W CB -0.688 28.949 29.460 0.294 0.000 1.126 187 W HN 0.188 nan 8.180 nan 0.000 0.545 188 T N -0.475 114.312 114.554 0.389 0.000 2.737 188 T HA -0.220 4.071 4.350 -0.099 0.000 0.265 188 T C 2.011 176.773 174.700 0.104 0.000 1.038 188 T CA 2.191 64.485 62.100 0.324 0.000 1.144 188 T CB -0.398 68.675 68.868 0.341 0.000 0.866 188 T HN 0.025 nan 8.240 nan 0.000 0.434 189 K N 1.102 121.528 120.400 0.044 0.000 2.057 189 K HA -0.059 4.202 4.320 -0.099 0.000 0.206 189 K C 2.672 179.209 176.600 -0.106 0.000 1.050 189 K CA 1.379 57.648 56.287 -0.030 0.000 0.935 189 K CB -0.503 31.978 32.500 -0.032 0.000 0.715 189 K HN 0.309 nan 8.250 nan 0.000 0.439 190 R N -1.406 118.963 120.500 -0.219 0.000 2.073 190 R HA 0.019 4.300 4.340 -0.099 0.000 0.229 190 R C 2.120 178.161 176.300 -0.431 0.000 1.120 190 R CA 2.094 57.914 56.100 -0.466 0.000 0.967 190 R CB -0.751 29.009 30.300 -0.901 0.000 0.862 190 R HN 0.794 nan 8.270 nan 0.000 0.436 191 Y N -2.077 118.201 120.300 -0.037 0.000 2.444 191 Y HA 0.568 5.059 4.550 -0.097 0.000 0.252 191 Y C 1.804 177.675 175.900 -0.048 0.000 1.091 191 Y CA -0.056 58.023 58.100 -0.035 0.000 1.276 191 Y CB 0.362 38.811 38.460 -0.019 0.000 1.170 191 Y HN 0.334 nan 8.280 nan 0.000 0.517 192 A N -0.059 122.767 122.820 0.010 0.000 2.538 192 A HA 0.418 4.678 4.320 -0.099 0.000 0.269 192 A C 0.742 178.187 177.584 -0.232 0.000 1.231 192 A CA 0.518 52.396 52.037 -0.266 0.000 0.948 192 A CB -0.495 18.067 19.000 -0.730 0.000 1.110 192 A HN 0.204 nan 8.150 nan 0.000 0.529 193 T N 0.000 114.492 114.554 -0.103 0.000 3.816 193 T HA 0.000 4.291 4.350 -0.099 0.000 0.228 193 T CA 0.000 62.056 62.100 -0.073 0.000 1.349 193 T CB 0.000 68.835 68.868 -0.056 0.000 0.612 193 T HN 0.000 nan 8.240 nan 0.000 0.658