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 3elv_1_B DATA FIRST_RESID 51 DATA SEQUENCE KHVEPQDAIS PDNYMDMLGL EARDRTMYEL VIYRKNDKDK GPWKRYDLNG DATA SEQUENCE RSCYLVGREL GXXXXXXXXX XTEIVVADIG IPEETSSKQH CVIQFRNVRG DATA SEQUENCE ILKCYVMDLD SSNGTCLNNV VIPGARYIEL RSGDVLTLSE FEEDNDYELI DATA SEQUENCE FMNV 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 51 K HA 0.000 nan 4.320 nan 0.000 0.191 51 K C 0.000 176.639 176.600 0.065 0.000 0.988 51 K CA 0.000 56.308 56.287 0.036 0.000 0.838 51 K CB 0.000 32.522 32.500 0.037 0.000 1.064 52 H N 2.207 121.271 119.070 -0.010 0.000 2.527 52 H HA 0.373 4.930 4.556 0.001 0.000 0.321 52 H C -1.425 173.905 175.328 0.005 0.000 1.087 52 H CA -0.134 55.910 56.048 -0.007 0.000 1.337 52 H CB 1.523 31.287 29.762 0.002 0.000 1.440 52 H HN 0.005 nan 8.280 nan 0.000 0.490 53 V N 5.997 125.599 119.914 -0.520 0.000 2.435 53 V HA 0.200 4.321 4.120 0.001 0.000 0.290 53 V C -0.180 175.555 176.094 -0.597 0.000 1.030 53 V CA -0.612 61.436 62.300 -0.421 0.000 0.881 53 V CB 1.489 33.201 31.823 -0.186 0.000 0.983 53 V HN 0.872 nan 8.190 nan 0.000 0.445 54 E N 6.660 126.650 120.200 -0.349 0.000 2.366 54 E HA 0.311 4.662 4.350 0.001 0.000 0.266 54 E C -2.253 174.304 176.600 -0.072 0.000 1.051 54 E CA -1.354 54.952 56.400 -0.156 0.000 0.884 54 E CB 0.706 30.387 29.700 -0.032 0.000 1.006 54 E HN 0.619 nan 8.360 nan 0.000 0.417 55 P HA -0.052 nan 4.420 nan 0.000 0.272 55 P C 0.043 177.327 177.300 -0.026 0.000 1.230 55 P CA -0.037 63.044 63.100 -0.030 0.000 0.788 55 P CB 0.504 32.154 31.700 -0.084 0.000 0.949 56 Q N 0.933 120.719 119.800 -0.023 0.000 2.167 56 Q HA -0.172 4.168 4.340 0.001 0.000 0.202 56 Q C 0.694 176.693 176.000 -0.003 0.000 0.970 56 Q CA 1.715 57.511 55.803 -0.012 0.000 0.855 56 Q CB -0.744 27.988 28.738 -0.009 0.000 0.911 56 Q HN 0.448 nan 8.270 nan 0.000 0.438 57 D N 0.630 121.024 120.400 -0.009 0.000 2.325 57 D HA 0.201 4.842 4.640 0.001 0.000 0.225 57 D C -0.074 176.238 176.300 0.020 0.000 1.096 57 D CA 0.089 54.094 54.000 0.008 0.000 0.844 57 D CB -0.185 40.617 40.800 0.003 0.000 0.925 57 D HN 0.391 nan 8.370 nan 0.000 0.513 58 A N 0.579 123.407 122.820 0.013 0.000 2.531 58 A HA 0.408 4.729 4.320 0.001 0.000 0.236 58 A C 0.058 177.680 177.584 0.063 0.000 1.062 58 A CA -0.005 52.056 52.037 0.040 0.000 0.760 58 A CB -0.113 18.909 19.000 0.037 0.000 0.995 58 A HN 0.505 nan 8.150 nan 0.000 0.501 59 I N 1.156 121.781 120.570 0.090 0.000 2.828 59 I HA 0.329 4.500 4.170 0.001 0.000 0.295 59 I C 0.118 176.270 176.117 0.057 0.000 1.459 59 I CA -0.357 60.993 61.300 0.085 0.000 1.015 59 I CB 2.140 40.217 38.000 0.129 0.000 1.345 59 I HN 0.831 nan 8.210 nan 0.000 0.449 60 S N 5.704 121.414 115.700 0.017 0.000 2.565 60 S HA 0.448 4.919 4.470 0.001 0.000 0.274 60 S C -2.138 172.384 174.600 -0.130 0.000 1.309 60 S CA -0.901 57.254 58.200 -0.075 0.000 1.043 60 S CB 1.346 64.530 63.200 -0.027 0.000 0.939 60 S HN 0.479 nan 8.310 nan 0.000 0.504 61 P HA -0.135 nan 4.420 nan 0.000 0.216 61 P C 0.795 178.110 177.300 0.026 0.000 1.154 61 P CA 1.334 64.306 63.100 -0.213 0.000 0.865 61 P CB -0.012 31.494 31.700 -0.323 0.000 0.789 62 D N -1.047 119.357 120.400 0.007 0.000 2.104 62 D HA -0.156 4.485 4.640 0.001 0.000 0.194 62 D C 1.687 178.020 176.300 0.055 0.000 0.994 62 D CA 1.261 55.286 54.000 0.041 0.000 0.830 62 D CB -1.006 39.812 40.800 0.029 0.000 0.959 62 D HN 0.291 nan 8.370 nan 0.000 0.452 63 N N -0.924 117.808 118.700 0.054 0.000 2.142 63 N HA -0.156 4.585 4.740 0.001 0.000 0.186 63 N C 1.751 177.308 175.510 0.079 0.000 1.023 63 N CA 0.467 53.550 53.050 0.055 0.000 0.852 63 N CB -0.139 38.377 38.487 0.048 0.000 0.998 63 N HN 0.159 nan 8.380 nan 0.000 0.424 64 Y N 1.421 121.717 120.300 -0.008 0.000 2.097 64 Y HA -0.225 4.325 4.550 0.001 0.000 0.282 64 Y C 2.186 178.095 175.900 0.016 0.000 1.152 64 Y CA 1.562 59.666 58.100 0.007 0.000 1.136 64 Y CB -0.035 38.430 38.460 0.008 0.000 0.975 64 Y HN 0.031 nan 8.280 nan 0.000 0.498 65 M N -0.155 119.559 119.600 0.191 0.000 2.175 65 M HA -0.187 4.294 4.480 0.001 0.000 0.264 65 M C 1.539 177.844 176.300 0.008 0.000 1.063 65 M CA 1.465 56.827 55.300 0.104 0.000 1.119 65 M CB -1.078 31.600 32.600 0.130 0.000 1.377 65 M HN 0.281 nan 8.290 nan 0.000 0.415 66 D N 0.502 120.907 120.400 0.009 0.000 2.123 66 D HA -0.125 4.516 4.640 0.001 0.000 0.196 66 D C 2.029 178.305 176.300 -0.041 0.000 0.992 66 D CA 1.296 55.290 54.000 -0.010 0.000 0.833 66 D CB -0.250 40.550 40.800 -0.000 0.000 0.954 66 D HN 0.338 nan 8.370 nan 0.000 0.455 67 M N -0.291 119.264 119.600 -0.075 0.000 2.279 67 M HA -0.059 4.422 4.480 0.001 0.000 0.264 67 M C 1.649 177.877 176.300 -0.120 0.000 1.062 67 M CA 0.810 56.048 55.300 -0.103 0.000 1.099 67 M CB 0.029 32.544 32.600 -0.141 0.000 1.394 67 M HN -0.011 nan 8.290 nan 0.000 0.426 68 L N -0.676 120.463 121.223 -0.140 0.000 2.591 68 L HA 0.191 4.532 4.340 0.001 0.000 0.228 68 L C 1.252 178.090 176.870 -0.054 0.000 1.133 68 L CA 0.073 54.847 54.840 -0.109 0.000 0.880 68 L CB -0.626 41.359 42.059 -0.123 0.000 1.033 68 L HN 0.563 nan 8.230 nan 0.000 0.450 69 G N 1.205 109.979 108.800 -0.042 0.000 2.198 69 G HA2 -0.290 3.671 3.960 0.001 0.000 0.260 69 G HA3 -0.290 3.671 3.960 0.001 0.000 0.260 69 G C 0.098 174.990 174.900 -0.013 0.000 1.025 69 G CA -0.080 45.006 45.100 -0.024 0.000 0.769 69 G HN 0.267 nan 8.290 nan 0.000 0.507 70 L N 0.360 121.578 121.223 -0.008 0.000 2.290 70 L HA 0.407 4.748 4.340 0.001 0.000 0.284 70 L C 0.878 177.750 176.870 0.003 0.000 1.078 70 L CA -0.646 54.196 54.840 0.002 0.000 0.815 70 L CB 0.755 42.822 42.059 0.014 0.000 1.162 70 L HN 0.244 nan 8.230 nan 0.000 0.435 71 E N 1.510 121.710 120.200 0.001 0.000 2.390 71 E HA 0.128 4.479 4.350 0.001 0.000 0.261 71 E C 0.992 177.592 176.600 0.000 0.000 1.076 71 E CA 0.195 56.595 56.400 -0.000 0.000 0.905 71 E CB 0.990 30.689 29.700 -0.002 0.000 0.984 71 E HN 0.705 nan 8.360 nan 0.000 0.427 72 A N 3.326 126.145 122.820 -0.001 0.000 1.954 72 A HA -0.355 3.966 4.320 0.001 0.000 0.222 72 A C 2.058 179.637 177.584 -0.009 0.000 1.199 72 A CA 2.413 54.447 52.037 -0.004 0.000 0.657 72 A CB -0.639 18.358 19.000 -0.005 0.000 0.823 72 A HN 0.780 nan 8.150 nan 0.000 0.463 73 R N -0.438 120.056 120.500 -0.009 0.000 2.103 73 R HA -0.179 4.162 4.340 0.001 0.000 0.242 73 R C 0.177 176.470 176.300 -0.012 0.000 1.142 73 R CA 1.979 58.072 56.100 -0.012 0.000 0.960 73 R CB -0.390 29.904 30.300 -0.009 0.000 0.858 73 R HN 0.441 nan 8.270 nan 0.000 0.439 74 D N 0.462 120.858 120.400 -0.006 0.000 2.395 74 D HA 0.093 4.734 4.640 0.001 0.000 0.226 74 D C -0.364 175.938 176.300 0.004 0.000 1.146 74 D CA 0.169 54.168 54.000 -0.002 0.000 0.830 74 D CB 0.305 41.107 40.800 0.003 0.000 0.958 74 D HN 0.195 nan 8.370 nan 0.000 0.501 75 R N -0.125 120.372 120.500 -0.005 0.000 2.494 75 R HA 0.344 4.684 4.340 0.001 0.000 0.305 75 R C -0.184 176.089 176.300 -0.045 0.000 0.959 75 R CA -0.456 55.645 56.100 0.001 0.000 0.864 75 R CB 1.631 31.940 30.300 0.014 0.000 1.159 75 R HN -0.190 nan 8.270 nan 0.000 0.446 76 T N 4.746 119.261 114.554 -0.064 0.000 2.853 76 T HA 0.170 4.521 4.350 0.001 0.000 0.298 76 T C 0.320 174.829 174.700 -0.319 0.000 0.978 76 T CA 0.138 62.103 62.100 -0.224 0.000 1.152 76 T CB 0.316 69.021 68.868 -0.272 0.000 0.914 76 T HN 0.180 nan 8.240 nan 0.000 0.539 77 M N 3.201 122.575 119.600 -0.377 0.000 2.472 77 M HA 0.449 4.930 4.480 0.001 0.000 0.331 77 M C -0.970 175.031 176.300 -0.497 0.000 1.170 77 M CA -0.691 54.438 55.300 -0.285 0.000 1.009 77 M CB 1.346 33.859 32.600 -0.146 0.000 1.672 77 M HN 0.555 nan 8.290 nan 0.000 0.453 78 Y N -0.075 120.190 120.300 -0.058 0.000 2.485 78 Y HA 0.597 5.148 4.550 0.001 0.000 0.345 78 Y C -0.135 175.721 175.900 -0.074 0.000 0.998 78 Y CA -0.671 57.383 58.100 -0.076 0.000 1.059 78 Y CB 1.911 40.454 38.460 0.138 0.000 1.234 78 Y HN 0.630 nan 8.280 nan 0.000 0.461 79 E N 1.788 121.980 120.200 -0.012 0.000 2.335 79 E HA 0.437 4.788 4.350 0.001 0.000 0.280 79 E C -2.183 174.417 176.600 -0.000 0.000 0.918 79 E CA -0.916 55.478 56.400 -0.010 0.000 0.765 79 E CB 2.114 31.785 29.700 -0.049 0.000 1.218 79 E HN 0.537 nan 8.360 nan 0.000 0.425 80 L N 4.618 125.890 121.223 0.081 0.000 2.272 80 L HA 0.448 4.789 4.340 0.001 0.000 0.289 80 L C -1.441 175.514 176.870 0.141 0.000 1.032 80 L CA -0.537 54.380 54.840 0.127 0.000 0.810 80 L CB 1.475 43.597 42.059 0.105 0.000 1.205 80 L HN 0.328 nan 8.230 nan 0.000 0.422 81 V N 6.842 126.830 119.914 0.123 0.000 2.357 81 V HA 0.446 4.567 4.120 0.001 0.000 0.284 81 V C 0.136 176.288 176.094 0.097 0.000 1.018 81 V CA -0.487 61.855 62.300 0.070 0.000 0.841 81 V CB 1.300 33.171 31.823 0.081 0.000 0.991 81 V HN 0.556 nan 8.190 nan 0.000 0.437 82 I N 5.357 125.961 120.570 0.056 0.000 2.336 82 I HA 0.449 4.620 4.170 0.001 0.000 0.292 82 I C -0.878 175.266 176.117 0.045 0.000 0.991 82 I CA -0.455 60.964 61.300 0.198 0.000 1.227 82 I CB 1.068 39.326 38.000 0.430 0.000 1.366 82 I HN 0.472 nan 8.210 nan 0.000 0.466 83 Y N 4.917 125.370 120.300 0.256 0.000 2.377 83 Y HA 0.453 5.004 4.550 0.001 0.000 0.339 83 Y C 0.266 176.228 175.900 0.103 0.000 1.011 83 Y CA -0.891 57.322 58.100 0.189 0.000 1.093 83 Y CB 1.434 39.953 38.460 0.098 0.000 1.201 83 Y HN 0.479 nan 8.280 nan 0.000 0.455 84 R N 2.854 123.440 120.500 0.144 0.000 2.254 84 R HA 0.333 4.674 4.340 0.001 0.000 0.318 84 R C 0.071 176.279 176.300 -0.154 0.000 1.031 84 R CA -0.653 55.291 56.100 -0.259 0.000 0.905 84 R CB 1.089 31.160 30.300 -0.383 0.000 1.050 84 R HN 0.756 nan 8.270 nan 0.000 0.456 85 K N 1.471 121.722 120.400 -0.249 0.000 2.152 85 K HA -0.185 4.135 4.320 0.001 0.000 0.206 85 K C 1.268 177.806 176.600 -0.103 0.000 1.048 85 K CA 2.047 58.252 56.287 -0.136 0.000 0.933 85 K CB 0.051 32.464 32.500 -0.144 0.000 0.721 85 K HN 0.738 nan 8.250 nan 0.000 0.447 86 N N 0.150 118.771 118.700 -0.131 0.000 2.322 86 N HA -0.085 4.656 4.740 0.001 0.000 0.186 86 N C 0.490 175.973 175.510 -0.044 0.000 1.037 86 N CA 0.527 53.528 53.050 -0.083 0.000 0.869 86 N CB -0.759 37.672 38.487 -0.092 0.000 1.036 86 N HN -0.099 nan 8.380 nan 0.000 0.439 87 D N 1.632 122.009 120.400 -0.039 0.000 2.443 87 D HA -0.029 4.612 4.640 0.001 0.000 0.234 87 D C 0.127 176.441 176.300 0.022 0.000 1.172 87 D CA 0.343 54.344 54.000 0.001 0.000 0.878 87 D CB 0.703 41.516 40.800 0.023 0.000 1.204 87 D HN 0.069 nan 8.370 nan 0.000 0.453 88 K N 1.047 121.463 120.400 0.026 0.000 2.604 88 K HA -0.155 4.166 4.320 0.001 0.000 0.278 88 K C -0.080 176.548 176.600 0.046 0.000 0.975 88 K CA 0.527 56.832 56.287 0.030 0.000 1.066 88 K CB 0.209 32.728 32.500 0.031 0.000 0.840 88 K HN 0.201 nan 8.250 nan 0.000 0.491 89 D N 4.151 124.575 120.400 0.039 0.000 2.817 89 D HA -0.049 4.592 4.640 0.001 0.000 0.226 89 D C -0.059 176.282 176.300 0.070 0.000 1.080 89 D CA 0.610 54.641 54.000 0.050 0.000 1.114 89 D CB -0.102 40.714 40.800 0.027 0.000 1.159 89 D HN 0.305 nan 8.370 nan 0.000 0.449 90 K N -0.614 119.840 120.400 0.091 0.000 2.362 90 K HA 0.475 4.796 4.320 0.001 0.000 0.245 90 K C 1.224 177.909 176.600 0.142 0.000 1.040 90 K CA -0.878 55.466 56.287 0.095 0.000 0.961 90 K CB 0.535 33.087 32.500 0.086 0.000 1.252 90 K HN 0.069 nan 8.250 nan 0.000 0.503 91 G N 1.160 110.028 108.800 0.114 0.000 2.583 91 G HA2 0.120 4.081 3.960 0.001 0.000 0.275 91 G HA3 0.120 4.081 3.960 0.001 0.000 0.275 91 G C -2.163 172.791 174.900 0.091 0.000 1.342 91 G CA -0.811 44.364 45.100 0.125 0.000 1.030 91 G HN 0.355 nan 8.290 nan 0.000 0.520 92 P HA -0.055 nan 4.420 nan 0.000 0.268 92 P C -0.098 177.133 177.300 -0.115 0.000 1.208 92 P CA -0.406 62.398 63.100 -0.492 0.000 0.777 92 P CB 0.929 32.289 31.700 -0.566 0.000 0.875 93 W N 4.319 125.495 121.300 -0.207 0.000 2.355 93 W HA -0.030 4.631 4.660 0.001 0.000 0.309 93 W C 0.272 176.748 176.519 -0.072 0.000 1.206 93 W CA 1.549 58.866 57.345 -0.046 0.000 1.284 93 W CB 0.172 29.689 29.460 0.095 0.000 1.145 93 W HN 0.262 nan 8.180 nan 0.000 0.502 94 K N -0.215 120.098 120.400 -0.145 0.000 2.532 94 K HA 0.381 4.702 4.320 0.001 0.000 0.265 94 K C -1.082 175.404 176.600 -0.189 0.000 0.948 94 K CA -0.874 55.209 56.287 -0.339 0.000 0.842 94 K CB 2.611 34.803 32.500 -0.512 0.000 1.392 94 K HN -0.318 nan 8.250 nan 0.000 0.436 95 R N 1.620 121.961 120.500 -0.265 0.000 2.562 95 R HA 0.397 4.738 4.340 0.001 0.000 0.298 95 R C -1.318 174.821 176.300 -0.269 0.000 0.961 95 R CA -0.756 55.245 56.100 -0.164 0.000 0.881 95 R CB 1.286 31.504 30.300 -0.136 0.000 1.159 95 R HN 0.495 nan 8.270 nan 0.000 0.450 96 Y N 0.501 120.761 120.300 -0.065 0.000 2.350 96 Y HA 0.117 4.668 4.550 0.002 0.000 0.338 96 Y C -0.089 175.773 175.900 -0.062 0.000 0.961 96 Y CA -0.807 57.257 58.100 -0.061 0.000 1.100 96 Y CB 1.775 40.194 38.460 -0.068 0.000 1.179 96 Y HN 0.588 nan 8.280 nan 0.000 0.454 97 D N 3.706 124.160 120.400 0.090 0.000 2.383 97 D HA 0.164 4.805 4.640 0.001 0.000 0.252 97 D C -0.062 176.278 176.300 0.066 0.000 1.166 97 D CA 0.275 54.319 54.000 0.073 0.000 0.879 97 D CB 0.727 41.569 40.800 0.070 0.000 1.164 97 D HN 0.592 nan 8.370 nan 0.000 0.462 98 L N 3.920 125.171 121.223 0.046 0.000 2.965 98 L HA 0.254 4.594 4.340 0.001 0.000 0.254 98 L C 1.130 178.105 176.870 0.175 0.000 1.220 98 L CA -0.306 54.522 54.840 -0.021 0.000 1.023 98 L CB -0.149 41.950 42.059 0.067 0.000 1.355 98 L HN 0.485 nan 8.230 nan 0.000 0.545 99 N N 0.553 119.343 118.700 0.151 0.000 2.405 99 N HA 0.007 4.748 4.740 0.001 0.000 0.175 99 N C 1.767 177.316 175.510 0.064 0.000 1.051 99 N CA 0.926 54.013 53.050 0.062 0.000 0.899 99 N CB 0.559 39.093 38.487 0.079 0.000 1.000 99 N HN 0.335 nan 8.380 nan 0.000 0.451 100 G N 0.307 109.211 108.800 0.174 0.000 2.939 100 G HA2 0.096 4.057 3.960 0.001 0.000 0.210 100 G HA3 0.096 4.057 3.960 0.001 0.000 0.210 100 G C 0.687 175.631 174.900 0.074 0.000 1.160 100 G CA -0.002 45.169 45.100 0.119 0.000 0.770 100 G HN 0.120 nan 8.290 nan 0.000 0.543 101 R N -0.973 119.580 120.500 0.087 0.000 2.867 101 R HA 0.415 4.756 4.340 0.001 0.000 0.268 101 R C 1.078 177.378 176.300 -0.001 0.000 1.014 101 R CA -0.012 56.023 56.100 -0.109 0.000 0.946 101 R CB 1.520 31.516 30.300 -0.507 0.000 1.208 101 R HN 0.082 nan 8.270 nan 0.000 0.477 102 S N -1.367 114.334 115.700 0.002 0.000 2.478 102 S HA 0.059 4.530 4.470 0.001 0.000 0.222 102 S C 0.637 175.377 174.600 0.234 0.000 1.008 102 S CA -0.164 58.130 58.200 0.157 0.000 0.928 102 S CB 0.282 63.539 63.200 0.096 0.000 0.781 102 S HN 0.494 nan 8.310 nan 0.000 0.518 103 C N 0.933 120.244 119.300 0.019 0.000 2.698 103 C HA 0.800 5.261 4.460 0.001 0.000 0.309 103 C C -2.218 172.647 174.990 -0.207 0.000 1.186 103 C CA -0.910 58.135 59.018 0.045 0.000 1.474 103 C CB 0.610 28.412 27.740 0.103 0.000 2.020 103 C HN 0.494 nan 8.230 nan 0.000 0.474 104 Y N 4.629 124.970 120.300 0.068 0.000 2.354 104 Y HA 0.520 5.071 4.550 0.001 0.000 0.330 104 Y C -0.020 175.865 175.900 -0.025 0.000 1.011 104 Y CA -0.636 57.481 58.100 0.029 0.000 1.099 104 Y CB 1.353 39.831 38.460 0.030 0.000 1.179 104 Y HN 0.647 nan 8.280 nan 0.000 0.442 105 L N 4.751 126.029 121.223 0.090 0.000 2.305 105 L HA 0.564 4.905 4.340 0.001 0.000 0.281 105 L C -0.917 175.966 176.870 0.022 0.000 1.085 105 L CA -0.739 54.121 54.840 0.034 0.000 0.813 105 L CB 0.712 42.789 42.059 0.029 0.000 1.157 105 L HN 0.430 nan 8.230 nan 0.000 0.436 106 V N 4.250 124.169 119.914 0.007 0.000 2.398 106 V HA 0.825 4.946 4.120 0.001 0.000 0.286 106 V C 0.438 176.548 176.094 0.027 0.000 1.026 106 V CA -0.366 61.926 62.300 -0.012 0.000 0.868 106 V CB 1.152 32.957 31.823 -0.030 0.000 0.982 106 V HN 0.946 nan 8.190 nan 0.000 0.443 107 G N 3.262 112.071 108.800 0.014 0.000 2.649 107 G HA2 0.507 4.468 3.960 0.001 0.000 0.290 107 G HA3 0.507 4.468 3.960 0.001 0.000 0.290 107 G C -1.201 173.710 174.900 0.018 0.000 1.426 107 G CA -1.092 44.035 45.100 0.045 0.000 0.794 107 G HN 0.626 nan 8.290 nan 0.000 0.483 108 R N 0.170 120.691 120.500 0.035 0.000 2.585 108 R HA 0.210 4.551 4.340 0.001 0.000 0.275 108 R C -0.710 175.604 176.300 0.023 0.000 1.018 108 R CA 0.610 56.723 56.100 0.021 0.000 1.072 108 R CB 0.351 30.674 30.300 0.039 0.000 0.953 108 R HN 0.578 nan 8.270 nan 0.000 0.419 109 E N 4.956 125.166 120.200 0.016 0.000 2.649 109 E HA 0.092 4.443 4.350 0.001 0.000 0.310 109 E C 0.014 176.635 176.600 0.036 0.000 1.036 109 E CA -0.215 56.207 56.400 0.035 0.000 0.772 109 E CB 0.675 30.408 29.700 0.055 0.000 1.513 109 E HN 0.656 nan 8.360 nan 0.000 0.384 110 L N 1.522 122.766 121.223 0.034 0.000 2.062 110 L HA 0.300 4.641 4.340 0.001 0.000 0.202 110 L C 1.575 178.476 176.870 0.052 0.000 1.079 110 L CA 0.985 55.847 54.840 0.037 0.000 0.755 110 L CB -0.409 41.670 42.059 0.033 0.000 0.913 110 L HN 0.404 nan 8.230 nan 0.000 0.445 123 E N 2.217 122.429 120.200 0.020 0.000 2.373 123 E HA 0.334 4.685 4.350 0.001 0.000 0.267 123 E C 0.242 176.855 176.600 0.023 0.000 1.032 123 E CA -0.238 56.175 56.400 0.021 0.000 0.889 123 E CB 0.911 30.625 29.700 0.023 0.000 0.984 123 E HN 0.555 nan 8.360 nan 0.000 0.425 124 I N 1.397 121.980 120.570 0.022 0.000 2.371 124 I HA 0.078 4.249 4.170 0.001 0.000 0.290 124 I C 0.226 176.359 176.117 0.026 0.000 1.028 124 I CA -0.947 60.367 61.300 0.023 0.000 1.345 124 I CB 0.787 38.799 38.000 0.020 0.000 1.407 124 I HN 0.016 nan 8.210 nan 0.000 0.501 125 V N 7.454 127.386 119.914 0.029 0.000 2.479 125 V HA 0.019 4.139 4.120 0.001 0.000 0.281 125 V C 0.861 176.975 176.094 0.032 0.000 1.031 125 V CA 0.113 62.433 62.300 0.034 0.000 1.038 125 V CB 1.171 33.017 31.823 0.038 0.000 0.981 125 V HN 0.699 nan 8.190 nan 0.000 0.478 126 V N 3.713 123.647 119.914 0.033 0.000 3.359 126 V HA 0.324 4.445 4.120 0.001 0.000 0.245 126 V C 1.089 177.204 176.094 0.035 0.000 1.247 126 V CA 0.776 63.095 62.300 0.032 0.000 1.145 126 V CB 0.432 32.273 31.823 0.029 0.000 0.906 126 V HN 0.838 nan 8.190 nan 0.000 0.464 127 A N 0.283 123.125 122.820 0.037 0.000 2.322 127 A HA 0.308 4.629 4.320 0.001 0.000 0.269 127 A C 0.892 178.503 177.584 0.044 0.000 1.094 127 A CA -0.117 51.942 52.037 0.036 0.000 0.807 127 A CB 0.221 19.237 19.000 0.028 0.000 1.047 127 A HN 0.336 nan 8.150 nan 0.000 0.487 128 D N 0.606 121.035 120.400 0.047 0.000 2.123 128 D HA -0.011 4.630 4.640 0.001 0.000 0.200 128 D C 0.069 176.374 176.300 0.008 0.000 0.976 128 D CA 1.543 55.590 54.000 0.079 0.000 0.831 128 D CB 0.108 40.998 40.800 0.150 0.000 0.974 128 D HN 0.518 nan 8.370 nan 0.000 0.469 129 I N 1.214 121.714 120.570 -0.116 0.000 2.359 129 I HA 0.263 4.434 4.170 0.001 0.000 0.284 129 I C 0.483 176.544 176.117 -0.093 0.000 1.018 129 I CA -0.502 60.598 61.300 -0.333 0.000 1.173 129 I CB 1.951 39.634 38.000 -0.529 0.000 1.326 129 I HN -0.227 nan 8.210 nan 0.000 0.462 130 G N 7.570 116.387 108.800 0.029 0.000 2.325 130 G HA2 0.599 4.560 3.960 0.001 0.000 0.298 130 G HA3 0.599 4.560 3.960 0.001 0.000 0.298 130 G C -0.468 174.486 174.900 0.090 0.000 1.134 130 G CA -0.291 44.850 45.100 0.067 0.000 0.876 130 G HN 0.343 nan 8.290 nan 0.000 0.452 131 I N 4.074 124.635 120.570 -0.015 0.000 2.389 131 I HA 0.286 4.457 4.170 0.001 0.000 0.288 131 I C -2.258 173.733 176.117 -0.210 0.000 0.999 131 I CA -3.414 57.784 61.300 -0.170 0.000 1.129 131 I CB 2.005 39.899 38.000 -0.177 0.000 1.288 131 I HN 0.236 nan 8.210 nan 0.000 0.444 132 P HA 0.204 nan 4.420 nan 0.000 0.226 132 P C -0.237 177.014 177.300 -0.080 0.000 1.783 132 P CA 0.266 63.250 63.100 -0.193 0.000 0.980 132 P CB -0.115 31.460 31.700 -0.208 0.000 1.967 133 E N 0.795 120.969 120.200 -0.044 0.000 2.267 133 E HA 0.096 4.447 4.350 0.001 0.000 0.248 133 E C 0.460 177.077 176.600 0.029 0.000 0.899 133 E CA -0.336 56.081 56.400 0.029 0.000 0.764 133 E CB 0.867 30.584 29.700 0.029 0.000 1.227 133 E HN 0.202 nan 8.360 nan 0.000 0.421 134 E N 0.694 120.917 120.200 0.039 0.000 2.233 134 E HA -0.220 4.131 4.350 0.001 0.000 0.199 134 E C 1.352 177.981 176.600 0.048 0.000 1.004 134 E CA 1.902 58.325 56.400 0.038 0.000 0.819 134 E CB 0.088 29.808 29.700 0.034 0.000 0.738 134 E HN 0.495 nan 8.360 nan 0.000 0.478 135 T N -1.586 113.004 114.554 0.059 0.000 3.060 135 T HA 0.051 4.402 4.350 0.001 0.000 0.249 135 T C 0.939 175.709 174.700 0.116 0.000 1.079 135 T CA -0.017 62.133 62.100 0.082 0.000 1.013 135 T CB 0.158 69.082 68.868 0.094 0.000 0.975 135 T HN 0.052 nan 8.240 nan 0.000 0.518 136 S N 1.347 117.106 115.700 0.098 0.000 2.601 136 S HA 0.546 5.017 4.470 0.001 0.000 0.271 136 S C 0.153 174.885 174.600 0.220 0.000 1.305 136 S CA -0.763 57.539 58.200 0.170 0.000 1.022 136 S CB 1.116 64.291 63.200 -0.041 0.000 0.940 136 S HN 0.229 nan 8.310 nan 0.000 0.525 137 S N 1.162 117.094 115.700 0.387 0.000 2.593 137 S HA 0.199 4.670 4.470 0.001 0.000 0.269 137 S C 1.254 175.932 174.600 0.131 0.000 1.334 137 S CA -0.755 57.542 58.200 0.163 0.000 1.015 137 S CB 0.699 63.912 63.200 0.022 0.000 0.912 137 S HN 0.771 nan 8.310 nan 0.000 0.541 138 K N 0.562 121.004 120.400 0.070 0.000 2.097 138 K HA -0.049 4.271 4.320 0.001 0.000 0.205 138 K C 0.249 176.881 176.600 0.055 0.000 1.050 138 K CA 1.144 57.464 56.287 0.054 0.000 0.938 138 K CB 0.054 32.576 32.500 0.037 0.000 0.718 138 K HN 0.556 nan 8.250 nan 0.000 0.442 139 Q N -0.478 119.349 119.800 0.045 0.000 2.607 139 Q HA 0.078 4.419 4.340 0.001 0.000 0.247 139 Q C -0.405 175.613 176.000 0.031 0.000 1.033 139 Q CA -0.148 55.677 55.803 0.037 0.000 0.769 139 Q CB 1.385 30.134 28.738 0.019 0.000 1.169 139 Q HN 0.279 nan 8.270 nan 0.000 0.508 140 H N 0.551 119.607 119.070 -0.024 0.000 2.337 140 H HA 0.122 4.679 4.556 0.001 0.000 0.311 140 H C 0.560 175.859 175.328 -0.049 0.000 1.054 140 H CA 1.157 57.188 56.048 -0.029 0.000 1.385 140 H CB 0.740 30.490 29.762 -0.021 0.000 1.437 140 H HN 0.697 nan 8.280 nan 0.000 0.553 141 C N 0.270 119.654 119.300 0.140 0.000 3.173 141 C HA 0.690 5.151 4.460 0.001 0.000 0.310 141 C C -0.570 174.397 174.990 -0.039 0.000 1.306 141 C CA -0.616 58.419 59.018 0.029 0.000 1.426 141 C CB 1.131 28.922 27.740 0.084 0.000 1.800 141 C HN 0.335 nan 8.230 nan 0.000 0.470 142 V N -0.175 119.668 119.914 -0.118 0.000 2.769 142 V HA 0.765 4.886 4.120 0.001 0.000 0.312 142 V C -0.498 175.556 176.094 -0.068 0.000 1.058 142 V CA -0.752 61.465 62.300 -0.137 0.000 0.952 142 V CB 1.614 33.204 31.823 -0.388 0.000 1.019 142 V HN 0.902 nan 8.190 nan 0.000 0.445 143 I N 3.040 123.602 120.570 -0.013 0.000 2.328 143 I HA 0.530 4.701 4.170 0.001 0.000 0.287 143 I C -0.422 175.686 176.117 -0.016 0.000 1.012 143 I CA -0.218 61.050 61.300 -0.053 0.000 1.195 143 I CB 1.529 39.499 38.000 -0.050 0.000 1.350 143 I HN 0.783 nan 8.210 nan 0.000 0.464 144 Q N 6.587 126.339 119.800 -0.079 0.000 2.325 144 Q HA 0.502 4.843 4.340 0.001 0.000 0.270 144 Q C -1.605 174.301 176.000 -0.157 0.000 1.020 144 Q CA -0.329 55.470 55.803 -0.007 0.000 0.785 144 Q CB 1.252 30.055 28.738 0.110 0.000 1.259 144 Q HN 0.397 nan 8.270 nan 0.000 0.452 145 F N 2.450 122.415 119.950 0.025 0.000 2.379 145 F HA 0.617 5.145 4.527 0.002 0.000 0.332 145 F C 0.470 176.248 175.800 -0.036 0.000 1.096 145 F CA -0.298 57.676 58.000 -0.042 0.000 1.105 145 F CB 1.334 40.283 39.000 -0.084 0.000 1.189 145 F HN 0.365 nan 8.300 nan 0.000 0.515 146 R N 1.021 121.612 120.500 0.152 0.000 2.651 146 R HA 0.232 4.573 4.340 0.001 0.000 0.278 146 R C -1.391 174.944 176.300 0.057 0.000 1.010 146 R CA -1.169 54.974 56.100 0.072 0.000 0.896 146 R CB 1.766 32.073 30.300 0.012 0.000 1.211 146 R HN 0.425 nan 8.270 nan 0.000 0.456 147 N N 2.176 120.917 118.700 0.069 0.000 2.439 147 N HA 0.107 4.848 4.740 0.001 0.000 0.243 147 N C -1.076 174.487 175.510 0.089 0.000 1.088 147 N CA -0.141 52.975 53.050 0.111 0.000 0.940 147 N CB 0.996 39.605 38.487 0.203 0.000 1.180 147 N HN 0.306 nan 8.380 nan 0.000 0.505 148 V N 5.832 125.796 119.914 0.083 0.000 2.247 148 V HA 0.311 4.432 4.120 0.001 0.000 0.262 148 V C 0.667 176.806 176.094 0.077 0.000 1.096 148 V CA -0.606 61.737 62.300 0.072 0.000 0.895 148 V CB -0.499 31.381 31.823 0.095 0.000 1.141 148 V HN 0.769 nan 8.190 nan 0.000 0.478 149 R N 2.908 123.450 120.500 0.070 0.000 3.422 149 R HA -0.203 4.138 4.340 0.001 0.000 0.267 149 R C 1.162 177.514 176.300 0.087 0.000 1.074 149 R CA 0.567 56.706 56.100 0.066 0.000 0.718 149 R CB -1.725 28.606 30.300 0.051 0.000 1.157 149 R HN 1.345 nan 8.270 nan 0.000 0.440 150 G N -0.874 108.002 108.800 0.126 0.000 2.141 150 G HA2 -0.252 3.709 3.960 0.001 0.000 0.242 150 G HA3 -0.252 3.709 3.960 0.001 0.000 0.242 150 G C -0.007 175.038 174.900 0.241 0.000 0.982 150 G CA 0.105 45.307 45.100 0.171 0.000 0.662 150 G HN 0.289 nan 8.290 nan 0.000 0.527 151 I N 0.979 121.660 120.570 0.185 0.000 2.447 151 I HA 0.382 4.553 4.170 0.001 0.000 0.287 151 I C 0.483 176.583 176.117 -0.027 0.000 1.023 151 I CA -1.320 60.054 61.300 0.122 0.000 1.083 151 I CB 1.532 39.579 38.000 0.078 0.000 1.245 151 I HN 0.018 nan 8.210 nan 0.000 0.434 152 L N 6.723 127.766 121.223 -0.301 0.000 2.500 152 L HA 0.173 4.513 4.340 0.001 0.000 0.272 152 L C 0.004 176.780 176.870 -0.157 0.000 1.149 152 L CA 0.456 55.008 54.840 -0.479 0.000 0.897 152 L CB 0.155 41.695 42.059 -0.865 0.000 1.178 152 L HN 0.632 nan 8.230 nan 0.000 0.473 153 K N 3.583 123.924 120.400 -0.099 0.000 2.385 153 K HA 0.431 4.752 4.320 0.001 0.000 0.248 153 K C -1.400 175.025 176.600 -0.292 0.000 0.955 153 K CA -0.623 55.548 56.287 -0.193 0.000 0.816 153 K CB 2.554 34.914 32.500 -0.232 0.000 1.250 153 K HN 0.515 nan 8.250 nan 0.000 0.434 154 C N 2.422 121.372 119.300 -0.583 0.000 2.456 154 C HA 0.675 5.136 4.460 0.001 0.000 0.325 154 C C -1.428 173.015 174.990 -0.912 0.000 1.217 154 C CA -0.505 58.012 59.018 -0.836 0.000 1.687 154 C CB -0.149 26.947 27.740 -1.073 0.000 2.270 154 C HN 0.764 nan 8.230 nan 0.000 0.499 155 Y N 3.120 123.130 120.300 -0.482 0.000 2.512 155 Y HA 0.594 5.145 4.550 0.001 0.000 0.348 155 Y C 0.100 175.886 175.900 -0.191 0.000 0.990 155 Y CA -0.825 57.122 58.100 -0.255 0.000 1.033 155 Y CB 1.702 40.095 38.460 -0.112 0.000 1.259 155 Y HN 0.557 nan 8.280 nan 0.000 0.461 156 V N 2.002 121.939 119.914 0.038 0.000 2.612 156 V HA 0.563 4.684 4.120 0.001 0.000 0.301 156 V C -0.304 175.823 176.094 0.056 0.000 1.046 156 V CA -0.920 61.384 62.300 0.007 0.000 0.946 156 V CB 1.668 33.464 31.823 -0.044 0.000 1.003 156 V HN 0.843 nan 8.190 nan 0.000 0.459 157 M N 2.997 122.575 119.600 -0.036 0.000 2.213 157 M HA 0.442 4.923 4.480 0.001 0.000 0.286 157 M C -1.122 175.099 176.300 -0.133 0.000 1.008 157 M CA -0.511 54.695 55.300 -0.157 0.000 0.937 157 M CB 1.644 34.015 32.600 -0.382 0.000 1.600 157 M HN 0.956 nan 8.290 nan 0.000 0.450 158 D N 3.997 124.332 120.400 -0.109 0.000 2.425 158 D HA 0.150 4.791 4.640 0.001 0.000 0.247 158 D C -0.357 175.862 176.300 -0.134 0.000 1.147 158 D CA 0.130 54.070 54.000 -0.099 0.000 0.879 158 D CB 0.717 41.462 40.800 -0.091 0.000 1.179 158 D HN 0.675 nan 8.370 nan 0.000 0.456 159 L N 3.540 124.682 121.223 -0.136 0.000 2.990 159 L HA 0.195 4.535 4.340 0.001 0.000 0.231 159 L C -0.143 176.653 176.870 -0.123 0.000 1.341 159 L CA -0.420 54.351 54.840 -0.116 0.000 1.208 159 L CB -0.460 41.548 42.059 -0.085 0.000 1.571 159 L HN 0.501 nan 8.230 nan 0.000 0.453 160 D N 0.044 120.366 120.400 -0.130 0.000 2.735 160 D HA -0.157 4.484 4.640 0.001 0.000 0.235 160 D C 0.443 176.651 176.300 -0.153 0.000 1.175 160 D CA 0.711 54.639 54.000 -0.120 0.000 0.683 160 D CB -0.794 39.957 40.800 -0.082 0.000 1.008 160 D HN 0.373 nan 8.370 nan 0.000 0.416 161 S N -0.703 114.844 115.700 -0.255 0.000 2.606 161 S HA 0.240 4.711 4.470 0.001 0.000 0.257 161 S C 1.672 176.161 174.600 -0.184 0.000 1.327 161 S CA -0.455 57.534 58.200 -0.352 0.000 0.984 161 S CB 1.286 63.958 63.200 -0.880 0.000 0.941 161 S HN 0.264 nan 8.310 nan 0.000 0.576 162 S N 1.284 116.913 115.700 -0.117 0.000 2.362 162 S HA -0.018 4.453 4.470 0.001 0.000 0.221 162 S C 1.449 176.056 174.600 0.012 0.000 1.032 162 S CA 0.603 58.788 58.200 -0.025 0.000 0.973 162 S CB -0.281 62.930 63.200 0.018 0.000 0.849 162 S HN 0.586 nan 8.310 nan 0.000 0.465 163 N N 0.653 119.379 118.700 0.042 0.000 2.392 163 N HA 0.228 4.969 4.740 0.001 0.000 0.177 163 N C 0.866 176.375 175.510 -0.002 0.000 1.066 163 N CA 0.752 53.856 53.050 0.090 0.000 0.895 163 N CB 0.522 39.122 38.487 0.189 0.000 0.988 163 N HN 0.451 nan 8.380 nan 0.000 0.457 164 G N 0.108 108.892 108.800 -0.027 0.000 2.707 164 G HA2 -0.185 3.776 3.960 0.001 0.000 0.686 164 G HA3 -0.185 3.776 3.960 0.001 0.000 0.686 164 G C -0.907 174.069 174.900 0.127 0.000 1.315 164 G CA -0.656 44.422 45.100 -0.036 0.000 0.832 164 G HN 0.102 nan 8.290 nan 0.000 0.573 165 T N -0.063 114.538 114.554 0.079 0.000 2.807 165 T HA 0.578 4.929 4.350 0.001 0.000 0.279 165 T C -0.054 174.654 174.700 0.013 0.000 0.993 165 T CA -0.291 61.874 62.100 0.109 0.000 0.970 165 T CB 1.651 70.589 68.868 0.116 0.000 0.950 165 T HN 0.883 nan 8.240 nan 0.000 0.441 166 C N 3.351 122.652 119.300 0.000 0.000 2.341 166 C HA 0.689 5.150 4.460 0.001 0.000 0.338 166 C C -0.104 174.880 174.990 -0.010 0.000 1.257 166 C CA -0.782 58.224 59.018 -0.020 0.000 1.883 166 C CB 0.140 27.862 27.740 -0.030 0.000 2.334 166 C HN 0.802 nan 8.230 nan 0.000 0.524 167 L N 5.405 126.620 121.223 -0.014 0.000 2.316 167 L HA 0.463 4.804 4.340 0.001 0.000 0.280 167 L C 0.107 176.973 176.870 -0.006 0.000 1.006 167 L CA 0.410 55.244 54.840 -0.010 0.000 0.836 167 L CB 0.073 42.122 42.059 -0.017 0.000 1.221 167 L HN 0.754 nan 8.230 nan 0.000 0.418 168 N N 4.693 123.395 118.700 0.003 0.000 2.725 168 N HA -0.258 4.483 4.740 0.001 0.000 0.251 168 N C 0.127 175.635 175.510 -0.004 0.000 1.031 168 N CA 1.022 54.074 53.050 0.003 0.000 0.720 168 N CB -0.984 37.506 38.487 0.005 0.000 0.930 168 N HN 0.826 nan 8.380 nan 0.000 0.543 169 N N -3.184 115.511 118.700 -0.008 0.000 2.900 169 N HA -0.177 4.564 4.740 0.001 0.000 0.240 169 N C -0.533 174.962 175.510 -0.025 0.000 0.953 169 N CA 1.198 54.239 53.050 -0.016 0.000 0.950 169 N CB -0.979 37.501 38.487 -0.011 0.000 1.102 169 N HN 0.335 nan 8.380 nan 0.000 0.593 170 V N 1.563 121.463 119.914 -0.023 0.000 2.350 170 V HA 0.287 4.408 4.120 0.001 0.000 0.276 170 V C 0.774 176.846 176.094 -0.038 0.000 1.028 170 V CA -0.802 61.481 62.300 -0.029 0.000 0.860 170 V CB 1.789 33.600 31.823 -0.020 0.000 0.990 170 V HN -0.009 nan 8.190 nan 0.000 0.453 171 V N 7.291 127.172 119.914 -0.055 0.000 2.434 171 V HA 0.047 4.168 4.120 0.001 0.000 0.281 171 V C 0.481 176.546 176.094 -0.049 0.000 1.005 171 V CA 0.251 62.512 62.300 -0.066 0.000 1.089 171 V CB -0.192 31.573 31.823 -0.097 0.000 0.978 171 V HN 0.761 nan 8.190 nan 0.000 0.474 172 I N 4.642 125.188 120.570 -0.041 0.000 2.519 172 I HA 0.512 4.682 4.170 0.001 0.000 0.287 172 I C -2.182 173.908 176.117 -0.045 0.000 1.047 172 I CA -2.188 59.091 61.300 -0.036 0.000 1.381 172 I CB 0.587 38.569 38.000 -0.029 0.000 1.417 172 I HN 0.345 nan 8.210 nan 0.000 0.540 173 P HA 0.169 nan 4.420 nan 0.000 0.268 173 P C 0.161 177.423 177.300 -0.064 0.000 1.204 173 P CA -0.040 63.031 63.100 -0.048 0.000 0.768 173 P CB 0.588 32.265 31.700 -0.039 0.000 0.842 174 G N 2.306 111.065 108.800 -0.069 0.000 2.432 174 G HA2 0.289 4.250 3.960 0.001 0.000 0.239 174 G HA3 0.289 4.250 3.960 0.001 0.000 0.239 174 G C 0.584 175.425 174.900 -0.099 0.000 1.291 174 G CA 0.209 45.258 45.100 -0.085 0.000 0.863 174 G HN 0.799 nan 8.290 nan 0.000 0.560 175 A N 0.704 123.448 122.820 -0.127 0.000 2.832 175 A HA -0.148 4.173 4.320 0.001 0.000 0.280 175 A C 0.896 178.358 177.584 -0.202 0.000 1.464 175 A CA 2.002 53.944 52.037 -0.159 0.000 0.804 175 A CB -1.973 16.959 19.000 -0.113 0.000 1.020 175 A HN 1.805 nan 8.150 nan 0.000 0.563 176 R N -2.305 118.069 120.500 -0.209 0.000 2.771 176 R HA 0.728 5.069 4.340 0.001 0.000 0.274 176 R C -0.697 175.470 176.300 -0.221 0.000 0.987 176 R CA -0.959 55.011 56.100 -0.218 0.000 0.908 176 R CB 0.888 31.133 30.300 -0.092 0.000 1.213 176 R HN 0.272 nan 8.270 nan 0.000 0.468 177 Y N 2.304 122.558 120.300 -0.077 0.000 2.393 177 Y HA 0.289 4.839 4.550 0.001 0.000 0.338 177 Y C 0.210 176.153 175.900 0.072 0.000 1.029 177 Y CA -0.630 57.428 58.100 -0.069 0.000 1.239 177 Y CB 0.997 39.235 38.460 -0.371 0.000 1.170 177 Y HN 0.264 nan 8.280 nan 0.000 0.515 178 I N 3.655 124.396 120.570 0.286 0.000 2.362 178 I HA 0.157 4.328 4.170 0.001 0.000 0.289 178 I C 0.135 176.358 176.117 0.177 0.000 0.994 178 I CA -0.979 60.442 61.300 0.201 0.000 1.158 178 I CB 1.387 39.424 38.000 0.063 0.000 1.315 178 I HN 0.671 nan 8.210 nan 0.000 0.451 179 E N 5.963 126.205 120.200 0.071 0.000 2.414 179 E HA 0.219 4.570 4.350 0.001 0.000 0.263 179 E C -1.034 175.385 176.600 -0.302 0.000 1.000 179 E CA -0.250 55.924 56.400 -0.376 0.000 0.914 179 E CB 0.876 30.343 29.700 -0.389 0.000 0.948 179 E HN 0.444 nan 8.360 nan 0.000 0.444 180 L N 4.108 125.048 121.223 -0.473 0.000 2.399 180 L HA 0.514 4.855 4.340 0.001 0.000 0.265 180 L C 0.467 177.196 176.870 -0.235 0.000 1.089 180 L CA -0.559 54.015 54.840 -0.444 0.000 0.802 180 L CB 1.341 42.828 42.059 -0.953 0.000 1.180 180 L HN 0.541 nan 8.230 nan 0.000 0.454 181 R N 0.593 121.089 120.500 -0.006 0.000 2.744 181 R HA 0.338 4.679 4.340 0.001 0.000 0.279 181 R C -0.846 175.669 176.300 0.358 0.000 0.977 181 R CA -0.566 55.631 56.100 0.161 0.000 0.906 181 R CB 2.152 32.494 30.300 0.069 0.000 1.197 181 R HN 0.611 nan 8.270 nan 0.000 0.463 182 S N 0.853 116.737 115.700 0.306 0.000 2.544 182 S HA 0.280 4.751 4.470 0.001 0.000 0.290 182 S C 1.020 175.698 174.600 0.130 0.000 1.276 182 S CA 1.814 60.119 58.200 0.176 0.000 1.075 182 S CB 0.257 63.478 63.200 0.035 0.000 0.849 182 S HN 0.894 nan 8.310 nan 0.000 0.494 183 G N 4.071 112.944 108.800 0.123 0.000 2.195 183 G HA2 -0.183 3.778 3.960 0.001 0.000 0.224 183 G HA3 -0.183 3.778 3.960 0.001 0.000 0.224 183 G C -0.280 174.686 174.900 0.109 0.000 0.990 183 G CA -0.037 45.117 45.100 0.090 0.000 0.639 183 G HN 0.689 nan 8.290 nan 0.000 0.514 184 D N 0.805 121.301 120.400 0.160 0.000 2.458 184 D HA 0.415 5.056 4.640 0.001 0.000 0.243 184 D C 0.699 177.069 176.300 0.116 0.000 1.146 184 D CA 0.272 54.343 54.000 0.118 0.000 0.877 184 D CB 1.516 42.377 40.800 0.102 0.000 1.176 184 D HN 0.218 nan 8.370 nan 0.000 0.461 185 V N 4.406 124.363 119.914 0.073 0.000 2.383 185 V HA 0.273 4.393 4.120 0.001 0.000 0.275 185 V C 0.449 176.573 176.094 0.050 0.000 1.036 185 V CA -0.674 61.669 62.300 0.070 0.000 0.889 185 V CB 0.902 32.754 31.823 0.049 0.000 0.985 185 V HN 0.303 nan 8.190 nan 0.000 0.459 186 L N 5.419 126.678 121.223 0.059 0.000 2.307 186 L HA 0.705 5.045 4.340 0.001 0.000 0.284 186 L C 0.298 177.185 176.870 0.029 0.000 1.023 186 L CA -0.209 54.650 54.840 0.032 0.000 0.810 186 L CB 2.019 44.092 42.059 0.024 0.000 1.231 186 L HN 0.811 nan 8.230 nan 0.000 0.423 187 T N -0.163 114.395 114.554 0.007 0.000 2.893 187 T HA 0.480 4.831 4.350 0.001 0.000 0.291 187 T C -0.030 174.647 174.700 -0.038 0.000 1.028 187 T CA -0.754 61.344 62.100 -0.003 0.000 0.995 187 T CB 2.082 70.953 68.868 0.005 0.000 1.051 187 T HN 0.208 nan 8.240 nan 0.000 0.470 188 L N 1.892 123.062 121.223 -0.087 0.000 2.783 188 L HA 0.519 4.860 4.340 0.001 0.000 0.236 188 L C 0.694 177.530 176.870 -0.058 0.000 1.225 188 L CA 0.339 55.036 54.840 -0.239 0.000 1.026 188 L CB -0.730 41.035 42.059 -0.490 0.000 1.314 188 L HN 0.926 nan 8.230 nan 0.000 0.489 189 S N -1.636 114.071 115.700 0.012 0.000 2.537 189 S HA 0.197 4.668 4.470 0.001 0.000 0.271 189 S C 0.758 175.303 174.600 -0.092 0.000 1.148 189 S CA -0.578 57.639 58.200 0.028 0.000 0.868 189 S CB 1.171 64.431 63.200 0.100 0.000 1.115 189 S HN 0.316 nan 8.310 nan 0.000 0.461 190 E N 1.597 121.618 120.200 -0.299 0.000 2.204 190 E HA -0.004 4.347 4.350 0.001 0.000 0.194 190 E C -0.695 175.548 176.600 -0.596 0.000 0.989 190 E CA 0.980 57.042 56.400 -0.562 0.000 0.824 190 E CB 0.080 29.232 29.700 -0.914 0.000 0.756 190 E HN 0.567 nan 8.360 nan 0.000 0.477 191 F N 0.936 120.895 119.950 0.016 0.000 2.388 191 F HA 0.208 4.736 4.527 0.002 0.000 0.358 191 F C 0.851 176.653 175.800 0.003 0.000 1.122 191 F CA -0.896 57.108 58.000 0.008 0.000 1.056 191 F CB 1.517 40.521 39.000 0.007 0.000 1.155 191 F HN -0.096 nan 8.300 nan 0.000 0.461 192 E N 0.621 120.901 120.200 0.134 0.000 2.338 192 E HA -0.227 4.124 4.350 0.001 0.000 0.197 192 E C 1.399 178.035 176.600 0.061 0.000 1.007 192 E CA 1.441 57.882 56.400 0.069 0.000 0.849 192 E CB -0.490 29.232 29.700 0.036 0.000 0.774 192 E HN 0.828 nan 8.360 nan 0.000 0.506 193 E N 0.587 120.836 120.200 0.081 0.000 2.338 193 E HA -0.203 4.147 4.350 0.001 0.000 0.197 193 E C 1.307 177.934 176.600 0.044 0.000 1.007 193 E CA 1.111 57.537 56.400 0.044 0.000 0.849 193 E CB -0.138 29.581 29.700 0.031 0.000 0.774 193 E HN 0.179 nan 8.360 nan 0.000 0.506 194 D N 0.693 121.147 120.400 0.091 0.000 2.349 194 D HA 0.014 4.655 4.640 0.001 0.000 0.215 194 D C -0.321 176.016 176.300 0.061 0.000 1.016 194 D CA 0.116 54.172 54.000 0.094 0.000 0.870 194 D CB 0.159 41.075 40.800 0.194 0.000 0.917 194 D HN 0.063 nan 8.370 nan 0.000 0.524 195 N N 1.396 120.119 118.700 0.038 0.000 2.437 195 N HA 0.089 4.830 4.740 0.001 0.000 0.259 195 N C 0.029 175.513 175.510 -0.044 0.000 0.983 195 N CA -0.188 52.870 53.050 0.014 0.000 0.937 195 N CB 1.769 40.264 38.487 0.014 0.000 1.122 195 N HN -0.007 nan 8.380 nan 0.000 0.499 196 D N 0.781 121.135 120.400 -0.077 0.000 2.423 196 D HA 0.040 4.681 4.640 0.001 0.000 0.212 196 D C -0.278 175.668 176.300 -0.591 0.000 1.060 196 D CA 0.797 54.609 54.000 -0.313 0.000 0.872 196 D CB 0.582 41.167 40.800 -0.358 0.000 1.012 196 D HN 0.450 nan 8.370 nan 0.000 0.503 197 Y N 1.185 121.425 120.300 -0.099 0.000 2.462 197 Y HA 0.288 4.839 4.550 0.001 0.000 0.346 197 Y C 0.122 176.014 175.900 -0.013 0.000 0.976 197 Y CA -1.152 56.896 58.100 -0.086 0.000 1.044 197 Y CB 1.689 40.051 38.460 -0.163 0.000 1.230 197 Y HN -0.232 nan 8.280 nan 0.000 0.455 198 E N 3.415 123.725 120.200 0.184 0.000 2.210 198 E HA 0.598 4.949 4.350 0.001 0.000 0.266 198 E C -1.705 175.027 176.600 0.220 0.000 0.883 198 E CA -0.843 55.654 56.400 0.162 0.000 0.761 198 E CB 1.969 31.740 29.700 0.118 0.000 1.156 198 E HN 0.557 nan 8.360 nan 0.000 0.412 199 L N 4.119 125.441 121.223 0.165 0.000 2.280 199 L HA 0.508 4.849 4.340 0.001 0.000 0.287 199 L C -0.250 176.726 176.870 0.176 0.000 1.023 199 L CA -0.855 54.087 54.840 0.170 0.000 0.819 199 L CB 0.461 42.585 42.059 0.107 0.000 1.212 199 L HN 0.539 nan 8.230 nan 0.000 0.420 200 I N 3.266 123.966 120.570 0.217 0.000 2.339 200 I HA 0.269 4.440 4.170 0.001 0.000 0.290 200 I C -0.405 175.841 176.117 0.214 0.000 0.994 200 I CA -0.447 60.980 61.300 0.212 0.000 1.191 200 I CB 1.702 39.841 38.000 0.232 0.000 1.343 200 I HN 0.452 nan 8.210 nan 0.000 0.458 201 F N 8.193 128.184 119.950 0.068 0.000 2.445 201 F HA 0.458 4.986 4.527 0.002 0.000 0.359 201 F C -0.395 175.454 175.800 0.081 0.000 1.101 201 F CA -0.169 57.870 58.000 0.064 0.000 1.177 201 F CB 0.546 39.563 39.000 0.028 0.000 1.110 201 F HN 0.314 nan 8.300 nan 0.000 0.522 202 M N 5.077 124.356 119.600 -0.535 0.000 2.464 202 M HA 0.303 4.784 4.480 0.001 0.000 0.308 202 M C -0.917 175.062 176.300 -0.535 0.000 1.127 202 M CA -0.870 54.199 55.300 -0.384 0.000 0.913 202 M CB 1.872 34.377 32.600 -0.158 0.000 1.689 202 M HN 0.484 nan 8.290 nan 0.000 0.445 203 N N 0.752 119.233 118.700 -0.365 0.000 2.509 203 N HA 0.643 5.384 4.740 0.001 0.000 0.287 203 N C -0.198 175.145 175.510 -0.279 0.000 1.121 203 N CA -0.088 52.744 53.050 -0.364 0.000 0.977 203 N CB 0.962 39.311 38.487 -0.230 0.000 1.167 203 N HN 0.621 nan 8.380 nan 0.000 0.476 204 V N 0.000 119.714 119.914 -0.333 0.000 2.409 204 V HA 0.000 4.121 4.120 0.001 0.000 0.244 204 V CA 0.000 62.168 62.300 -0.220 0.000 1.235 204 V CB 0.000 31.730 31.823 -0.155 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556