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 3els_1_A DATA FIRST_RESID 51 DATA SEQUENCE KHVEPQDAIS PDNYMDMLGL EARDRTMYEL VIYRKNDKDK GPWKRYDLNG DATA SEQUENCE RSCYLVGREL GHXXXXXXXX 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 0.000 176.628 176.600 0.046 0.000 0.988 51 K CA 0.000 56.305 56.287 0.030 0.000 0.838 51 K CB 0.000 32.513 32.500 0.022 0.000 1.064 52 H N 1.141 120.200 119.070 -0.018 0.000 2.929 52 H HA 0.221 4.776 4.556 -0.002 0.000 0.317 52 H C -0.956 174.371 175.328 -0.002 0.000 1.031 52 H CA 0.423 56.462 56.048 -0.015 0.000 1.466 52 H CB 0.490 30.249 29.762 -0.005 0.000 1.482 52 H HN 0.181 nan 8.280 nan 0.000 0.561 53 V N 6.569 126.163 119.914 -0.533 0.000 2.370 53 V HA 0.139 4.259 4.120 -0.001 0.000 0.283 53 V C 0.209 175.969 176.094 -0.557 0.000 1.023 53 V CA -0.808 61.251 62.300 -0.401 0.000 0.857 53 V CB 1.303 33.009 31.823 -0.196 0.000 0.985 53 V HN 0.858 nan 8.190 nan 0.000 0.443 54 E N 5.442 125.450 120.200 -0.320 0.000 2.383 54 E HA 0.244 4.593 4.350 -0.001 0.000 0.264 54 E C -2.259 174.305 176.600 -0.060 0.000 1.050 54 E CA -1.395 54.928 56.400 -0.130 0.000 0.896 54 E CB 0.546 30.238 29.700 -0.012 0.000 0.982 54 E HN 0.484 nan 8.360 nan 0.000 0.424 55 P HA -0.022 nan 4.420 nan 0.000 0.272 55 P C 0.421 177.710 177.300 -0.018 0.000 1.230 55 P CA -0.242 62.849 63.100 -0.015 0.000 0.788 55 P CB 0.578 32.244 31.700 -0.056 0.000 0.949 56 Q N 1.158 120.948 119.800 -0.016 0.000 2.226 56 Q HA -0.136 4.203 4.340 -0.001 0.000 0.204 56 Q C 0.819 176.819 176.000 0.001 0.000 0.975 56 Q CA 1.524 57.322 55.803 -0.008 0.000 0.866 56 Q CB -0.547 28.187 28.738 -0.007 0.000 0.915 56 Q HN 0.619 nan 8.270 nan 0.000 0.440 57 D N -0.917 119.481 120.400 -0.003 0.000 2.325 57 D HA 0.159 4.798 4.640 -0.001 0.000 0.225 57 D C 0.085 176.400 176.300 0.025 0.000 1.096 57 D CA -0.027 53.981 54.000 0.014 0.000 0.844 57 D CB -0.309 40.498 40.800 0.012 0.000 0.925 57 D HN 0.011 nan 8.370 nan 0.000 0.513 58 A N 0.620 123.451 122.820 0.017 0.000 2.561 58 A HA 0.379 4.698 4.320 -0.001 0.000 0.234 58 A C 0.084 177.704 177.584 0.059 0.000 1.055 58 A CA 0.062 52.124 52.037 0.042 0.000 0.756 58 A CB -0.092 18.931 19.000 0.040 0.000 0.986 58 A HN 0.506 nan 8.150 nan 0.000 0.505 59 I N 1.145 121.763 120.570 0.080 0.000 2.787 59 I HA 0.318 4.487 4.170 -0.001 0.000 0.294 59 I C 0.207 176.343 176.117 0.032 0.000 1.365 59 I CA -0.434 60.907 61.300 0.069 0.000 1.029 59 I CB 2.198 40.264 38.000 0.110 0.000 1.313 59 I HN 0.852 nan 8.210 nan 0.000 0.431 60 S N 5.712 121.411 115.700 -0.002 0.000 2.565 60 S HA 0.392 4.861 4.470 -0.001 0.000 0.276 60 S C -2.140 172.359 174.600 -0.168 0.000 1.326 60 S CA -0.839 57.307 58.200 -0.090 0.000 1.045 60 S CB 1.251 64.431 63.200 -0.034 0.000 0.918 60 S HN 0.470 nan 8.310 nan 0.000 0.505 61 P HA -0.118 nan 4.420 nan 0.000 0.216 61 P C 0.874 178.169 177.300 -0.008 0.000 1.153 61 P CA 1.246 64.171 63.100 -0.292 0.000 0.858 61 P CB -0.012 31.427 31.700 -0.437 0.000 0.789 62 D N -1.084 119.309 120.400 -0.011 0.000 2.106 62 D HA -0.172 4.467 4.640 -0.001 0.000 0.191 62 D C 1.736 178.066 176.300 0.050 0.000 0.997 62 D CA 1.183 55.203 54.000 0.032 0.000 0.834 62 D CB -0.853 39.961 40.800 0.024 0.000 0.956 62 D HN 0.098 nan 8.370 nan 0.000 0.448 63 N N -0.399 118.329 118.700 0.047 0.000 2.142 63 N HA -0.162 4.578 4.740 -0.001 0.000 0.186 63 N C 1.803 177.362 175.510 0.081 0.000 1.023 63 N CA 0.518 53.599 53.050 0.052 0.000 0.852 63 N CB -0.608 37.905 38.487 0.043 0.000 0.998 63 N HN 0.347 nan 8.380 nan 0.000 0.424 64 Y N 1.359 121.647 120.300 -0.020 0.000 2.114 64 Y HA -0.163 4.386 4.550 -0.001 0.000 0.284 64 Y C 2.312 178.216 175.900 0.007 0.000 1.143 64 Y CA 1.668 59.765 58.100 -0.005 0.000 1.135 64 Y CB -0.081 38.373 38.460 -0.011 0.000 0.980 64 Y HN -0.071 nan 8.280 nan 0.000 0.499 65 M N -0.001 119.742 119.600 0.238 0.000 2.175 65 M HA -0.192 4.287 4.480 -0.001 0.000 0.264 65 M C 1.541 177.858 176.300 0.028 0.000 1.063 65 M CA 1.465 56.847 55.300 0.137 0.000 1.119 65 M CB -1.068 31.628 32.600 0.160 0.000 1.377 65 M HN 0.304 nan 8.290 nan 0.000 0.415 66 D N 0.359 120.774 120.400 0.024 0.000 2.123 66 D HA -0.125 4.514 4.640 -0.001 0.000 0.196 66 D C 2.086 178.368 176.300 -0.031 0.000 0.992 66 D CA 1.171 55.171 54.000 -0.001 0.000 0.833 66 D CB -0.235 40.568 40.800 0.006 0.000 0.954 66 D HN 0.340 nan 8.370 nan 0.000 0.455 67 M N -0.132 119.433 119.600 -0.058 0.000 2.149 67 M HA -0.133 4.346 4.480 -0.001 0.000 0.261 67 M C 1.879 178.118 176.300 -0.103 0.000 1.064 67 M CA 1.029 56.276 55.300 -0.088 0.000 1.102 67 M CB -0.164 32.360 32.600 -0.127 0.000 1.369 67 M HN 0.013 nan 8.290 nan 0.000 0.408 68 L N -0.511 120.635 121.223 -0.128 0.000 2.610 68 L HA 0.078 4.418 4.340 -0.001 0.000 0.232 68 L C 1.207 178.046 176.870 -0.051 0.000 1.149 68 L CA 0.178 54.955 54.840 -0.105 0.000 0.872 68 L CB -0.682 41.303 42.059 -0.123 0.000 0.992 68 L HN 0.607 nan 8.230 nan 0.000 0.447 69 G N 0.896 109.674 108.800 -0.038 0.000 2.221 69 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.265 69 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.265 69 G C 0.041 174.934 174.900 -0.012 0.000 1.041 69 G CA -0.141 44.946 45.100 -0.022 0.000 0.807 69 G HN 0.259 nan 8.290 nan 0.000 0.502 70 L N 0.548 121.768 121.223 -0.006 0.000 2.276 70 L HA 0.430 4.769 4.340 -0.001 0.000 0.286 70 L C 0.780 177.652 176.870 0.003 0.000 1.061 70 L CA -1.054 53.787 54.840 0.002 0.000 0.807 70 L CB 0.842 42.910 42.059 0.014 0.000 1.177 70 L HN 0.084 nan 8.230 nan 0.000 0.429 71 E N 1.477 121.677 120.200 -0.000 0.000 2.409 71 E HA 0.045 4.394 4.350 -0.001 0.000 0.257 71 E C 0.941 177.539 176.600 -0.003 0.000 1.150 71 E CA 0.296 56.695 56.400 -0.002 0.000 0.942 71 E CB 0.858 30.555 29.700 -0.004 0.000 0.979 71 E HN 0.714 nan 8.360 nan 0.000 0.447 72 A N 2.887 125.704 122.820 -0.006 0.000 1.896 72 A HA -0.310 4.010 4.320 -0.001 0.000 0.220 72 A C 1.932 179.506 177.584 -0.017 0.000 1.206 72 A CA 2.664 54.694 52.037 -0.011 0.000 0.647 72 A CB -0.635 18.356 19.000 -0.014 0.000 0.828 72 A HN 0.706 nan 8.150 nan 0.000 0.455 73 R N -1.385 119.106 120.500 -0.015 0.000 2.237 73 R HA -0.059 4.280 4.340 -0.001 0.000 0.219 73 R C 0.194 176.485 176.300 -0.015 0.000 1.080 73 R CA 1.623 57.713 56.100 -0.017 0.000 0.995 73 R CB -0.332 29.960 30.300 -0.014 0.000 0.875 73 R HN 0.347 nan 8.270 nan 0.000 0.462 74 D N 0.802 121.197 120.400 -0.008 0.000 2.398 74 D HA 0.045 4.684 4.640 -0.001 0.000 0.210 74 D C 0.100 176.404 176.300 0.006 0.000 1.094 74 D CA 0.097 54.096 54.000 -0.002 0.000 0.839 74 D CB 0.448 41.249 40.800 0.002 0.000 0.963 74 D HN 0.403 nan 8.370 nan 0.000 0.506 75 R N -0.533 119.968 120.500 0.002 0.000 2.787 75 R HA 0.625 4.964 4.340 -0.001 0.000 0.271 75 R C -0.501 175.783 176.300 -0.027 0.000 0.993 75 R CA -0.561 55.548 56.100 0.016 0.000 0.993 75 R CB 0.765 31.086 30.300 0.035 0.000 1.155 75 R HN -0.356 nan 8.270 nan 0.000 0.486 76 T N 2.627 117.162 114.554 -0.033 0.000 2.845 76 T HA 0.373 4.723 4.350 -0.001 0.000 0.288 76 T C -0.043 174.477 174.700 -0.300 0.000 0.980 76 T CA -0.355 61.626 62.100 -0.198 0.000 1.071 76 T CB 0.743 69.474 68.868 -0.227 0.000 0.941 76 T HN 0.401 nan 8.240 nan 0.000 0.487 77 M N 2.448 121.791 119.600 -0.428 0.000 2.664 77 M HA 0.553 5.032 4.480 -0.001 0.000 0.314 77 M C -1.465 174.484 176.300 -0.585 0.000 1.200 77 M CA -0.890 54.208 55.300 -0.337 0.000 0.916 77 M CB 1.970 34.484 32.600 -0.142 0.000 1.717 77 M HN 0.556 nan 8.290 nan 0.000 0.470 78 Y N -0.096 120.163 120.300 -0.068 0.000 2.425 78 Y HA 0.602 5.151 4.550 -0.001 0.000 0.344 78 Y C -0.573 175.284 175.900 -0.072 0.000 0.969 78 Y CA -0.769 57.286 58.100 -0.075 0.000 1.052 78 Y CB 1.926 40.463 38.460 0.128 0.000 1.215 78 Y HN 0.596 nan 8.280 nan 0.000 0.451 79 E N 2.116 122.306 120.200 -0.017 0.000 2.366 79 E HA 0.522 4.871 4.350 -0.001 0.000 0.278 79 E C -2.249 174.349 176.600 -0.003 0.000 0.923 79 E CA -0.992 55.399 56.400 -0.015 0.000 0.761 79 E CB 2.095 31.763 29.700 -0.053 0.000 1.231 79 E HN 0.575 nan 8.360 nan 0.000 0.443 80 L N 4.697 125.960 121.223 0.067 0.000 2.277 80 L HA 0.395 4.734 4.340 -0.001 0.000 0.284 80 L C -1.436 175.516 176.870 0.136 0.000 1.028 80 L CA -0.561 54.351 54.840 0.121 0.000 0.835 80 L CB 1.336 43.459 42.059 0.107 0.000 1.215 80 L HN 0.369 nan 8.230 nan 0.000 0.425 81 V N 6.322 126.304 119.914 0.114 0.000 2.406 81 V HA 0.386 4.505 4.120 -0.001 0.000 0.272 81 V C 0.160 176.335 176.094 0.135 0.000 1.043 81 V CA -0.535 61.812 62.300 0.078 0.000 0.915 81 V CB 1.196 33.065 31.823 0.078 0.000 0.988 81 V HN 0.438 nan 8.190 nan 0.000 0.466 82 I N 5.484 126.111 120.570 0.095 0.000 2.339 82 I HA 0.406 4.575 4.170 -0.001 0.000 0.290 82 I C -0.512 175.695 176.117 0.150 0.000 0.994 82 I CA -0.734 60.706 61.300 0.233 0.000 1.191 82 I CB 0.776 38.998 38.000 0.370 0.000 1.343 82 I HN 0.496 nan 8.210 nan 0.000 0.458 83 Y N 4.830 125.298 120.300 0.279 0.000 2.341 83 Y HA 0.426 4.975 4.550 -0.002 0.000 0.337 83 Y C 0.808 176.808 175.900 0.166 0.000 1.014 83 Y CA -0.557 57.669 58.100 0.210 0.000 1.111 83 Y CB 1.525 40.049 38.460 0.105 0.000 1.194 83 Y HN 0.458 nan 8.280 nan 0.000 0.462 84 R N 3.647 124.245 120.500 0.165 0.000 2.216 84 R HA 0.184 4.523 4.340 -0.001 0.000 0.332 84 R C 0.668 176.854 176.300 -0.190 0.000 1.056 84 R CA -0.192 55.732 56.100 -0.293 0.000 0.901 84 R CB 0.538 30.546 30.300 -0.486 0.000 1.039 84 R HN 0.793 nan 8.270 nan 0.000 0.456 85 K N 2.483 122.725 120.400 -0.264 0.000 2.063 85 K HA -0.170 4.149 4.320 -0.001 0.000 0.208 85 K C 1.160 177.692 176.600 -0.114 0.000 1.048 85 K CA 1.513 57.720 56.287 -0.132 0.000 0.928 85 K CB 0.028 32.444 32.500 -0.140 0.000 0.713 85 K HN 0.562 nan 8.250 nan 0.000 0.442 86 N N 1.685 120.284 118.700 -0.168 0.000 2.364 86 N HA -0.125 4.614 4.740 -0.001 0.000 0.183 86 N C -0.020 175.443 175.510 -0.077 0.000 1.022 86 N CA 1.411 54.390 53.050 -0.117 0.000 0.883 86 N CB -0.053 38.353 38.487 -0.134 0.000 0.965 86 N HN 0.420 nan 8.380 nan 0.000 0.438 87 D N -1.477 118.882 120.400 -0.069 0.000 2.819 87 D HA 0.060 4.699 4.640 -0.001 0.000 0.326 87 D C 0.788 177.117 176.300 0.048 0.000 1.408 87 D CA -0.294 53.697 54.000 -0.015 0.000 0.811 87 D CB -0.109 40.679 40.800 -0.021 0.000 1.148 87 D HN 0.198 nan 8.370 nan 0.000 0.457 88 K N 0.728 121.170 120.400 0.069 0.000 2.362 88 K HA -0.183 4.136 4.320 -0.001 0.000 0.200 88 K C 0.927 177.618 176.600 0.151 0.000 1.046 88 K CA 1.089 57.490 56.287 0.190 0.000 0.952 88 K CB -0.155 32.423 32.500 0.131 0.000 0.753 88 K HN 0.192 nan 8.250 nan 0.000 0.466 89 D N 2.081 122.523 120.400 0.070 0.000 2.218 89 D HA -0.189 4.450 4.640 -0.001 0.000 0.204 89 D C 1.132 177.477 176.300 0.075 0.000 0.976 89 D CA 0.912 54.945 54.000 0.055 0.000 0.853 89 D CB -0.070 40.745 40.800 0.025 0.000 0.939 89 D HN 0.218 nan 8.370 nan 0.000 0.481 90 K N 0.680 121.131 120.400 0.085 0.000 2.432 90 K HA 0.199 4.518 4.320 -0.001 0.000 0.196 90 K C 1.430 178.093 176.600 0.104 0.000 1.038 90 K CA 0.750 57.086 56.287 0.081 0.000 0.986 90 K CB 0.248 32.791 32.500 0.071 0.000 0.782 90 K HN 0.413 nan 8.250 nan 0.000 0.485 91 G N 1.654 110.555 108.800 0.169 0.000 2.483 91 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.521 91 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.521 91 G C -3.043 171.904 174.900 0.079 0.000 1.278 91 G CA -1.188 44.029 45.100 0.195 0.000 0.965 91 G HN -0.096 nan 8.290 nan 0.000 0.504 92 P HA 0.237 nan 4.420 nan 0.000 0.271 92 P C 0.070 177.284 177.300 -0.143 0.000 1.216 92 P CA -0.095 62.618 63.100 -0.646 0.000 0.776 92 P CB 0.666 32.026 31.700 -0.566 0.000 0.881 93 W N 4.953 126.100 121.300 -0.256 0.000 2.441 93 W HA 0.082 4.741 4.660 -0.002 0.000 0.302 93 W C -0.022 176.428 176.519 -0.116 0.000 1.191 93 W CA 1.336 58.624 57.345 -0.094 0.000 1.327 93 W CB 0.220 29.696 29.460 0.028 0.000 1.128 93 W HN 0.197 nan 8.180 nan 0.000 0.522 94 K N -0.331 119.953 120.400 -0.193 0.000 2.536 94 K HA 0.435 4.754 4.320 -0.001 0.000 0.269 94 K C -1.177 175.262 176.600 -0.267 0.000 0.965 94 K CA -0.899 55.147 56.287 -0.400 0.000 0.860 94 K CB 2.652 34.769 32.500 -0.638 0.000 1.423 94 K HN -0.333 nan 8.250 nan 0.000 0.438 95 R N 1.605 121.914 120.500 -0.320 0.000 2.513 95 R HA 0.338 4.677 4.340 -0.001 0.000 0.301 95 R C -1.301 174.834 176.300 -0.274 0.000 0.968 95 R CA -0.779 55.203 56.100 -0.196 0.000 0.872 95 R CB 1.124 31.338 30.300 -0.143 0.000 1.177 95 R HN 0.464 nan 8.270 nan 0.000 0.444 96 Y N 1.258 121.502 120.300 -0.094 0.000 2.341 96 Y HA 0.074 4.623 4.550 -0.001 0.000 0.340 96 Y C 0.610 176.451 175.900 -0.099 0.000 0.997 96 Y CA -0.407 57.636 58.100 -0.096 0.000 1.149 96 Y CB 1.016 39.415 38.460 -0.102 0.000 1.171 96 Y HN 0.472 nan 8.280 nan 0.000 0.494 97 D N 4.328 124.759 120.400 0.052 0.000 2.417 97 D HA 0.042 4.681 4.640 -0.001 0.000 0.250 97 D C -0.035 176.265 176.300 -0.000 0.000 1.166 97 D CA 0.452 54.472 54.000 0.034 0.000 0.881 97 D CB 0.897 41.724 40.800 0.044 0.000 1.164 97 D HN 0.682 nan 8.370 nan 0.000 0.467 98 L N 3.974 125.197 121.223 0.001 0.000 2.965 98 L HA 0.186 4.525 4.340 -0.001 0.000 0.254 98 L C 1.382 178.370 176.870 0.197 0.000 1.220 98 L CA -0.303 54.495 54.840 -0.071 0.000 1.023 98 L CB 0.015 42.109 42.059 0.060 0.000 1.355 98 L HN 0.300 nan 8.230 nan 0.000 0.545 99 N N 0.341 119.140 118.700 0.166 0.000 2.388 99 N HA 0.036 4.775 4.740 -0.001 0.000 0.176 99 N C 1.743 177.302 175.510 0.082 0.000 1.062 99 N CA 0.821 53.921 53.050 0.083 0.000 0.895 99 N CB 0.746 39.282 38.487 0.082 0.000 1.018 99 N HN 0.329 nan 8.380 nan 0.000 0.456 100 G N 0.410 109.321 108.800 0.184 0.000 2.838 100 G HA2 0.035 3.995 3.960 -0.001 0.000 0.210 100 G HA3 0.035 3.995 3.960 -0.001 0.000 0.210 100 G C 0.690 175.633 174.900 0.072 0.000 1.153 100 G CA 0.124 45.295 45.100 0.119 0.000 0.778 100 G HN -0.006 nan 8.290 nan 0.000 0.539 101 R N -0.351 120.196 120.500 0.079 0.000 2.854 101 R HA 0.400 4.739 4.340 -0.001 0.000 0.271 101 R C 0.843 177.127 176.300 -0.026 0.000 0.994 101 R CA -0.253 55.771 56.100 -0.127 0.000 0.945 101 R CB 1.133 31.105 30.300 -0.546 0.000 1.194 101 R HN 0.097 nan 8.270 nan 0.000 0.476 102 S N -1.544 114.148 115.700 -0.013 0.000 2.501 102 S HA 0.039 4.508 4.470 -0.001 0.000 0.220 102 S C 1.032 175.753 174.600 0.202 0.000 0.997 102 S CA -0.076 58.208 58.200 0.139 0.000 0.919 102 S CB -0.419 62.831 63.200 0.082 0.000 0.778 102 S HN 0.705 nan 8.310 nan 0.000 0.523 103 C N -0.442 118.844 119.300 -0.023 0.000 3.170 103 C HA 0.845 5.304 4.460 -0.001 0.000 0.319 103 C C -2.040 172.767 174.990 -0.305 0.000 1.260 103 C CA -1.391 57.624 59.018 -0.006 0.000 1.374 103 C CB -0.034 27.766 27.740 0.100 0.000 1.739 103 C HN 0.331 nan 8.230 nan 0.000 0.479 104 Y N 2.298 122.632 120.300 0.056 0.000 2.346 104 Y HA 0.623 5.172 4.550 -0.002 0.000 0.332 104 Y C -0.125 175.757 175.900 -0.030 0.000 0.985 104 Y CA -0.984 57.130 58.100 0.023 0.000 1.112 104 Y CB 1.462 39.940 38.460 0.031 0.000 1.170 104 Y HN 0.682 nan 8.280 nan 0.000 0.447 105 L N 4.965 126.237 121.223 0.081 0.000 2.290 105 L HA 0.453 4.792 4.340 -0.001 0.000 0.284 105 L C -0.571 176.308 176.870 0.015 0.000 1.078 105 L CA -0.450 54.405 54.840 0.026 0.000 0.815 105 L CB 1.060 43.129 42.059 0.016 0.000 1.162 105 L HN 0.424 nan 8.230 nan 0.000 0.435 106 V N 3.956 123.869 119.914 -0.002 0.000 2.435 106 V HA 0.930 5.050 4.120 -0.001 0.000 0.290 106 V C 0.519 176.618 176.094 0.008 0.000 1.030 106 V CA -0.328 61.953 62.300 -0.031 0.000 0.881 106 V CB 1.348 33.146 31.823 -0.042 0.000 0.983 106 V HN 0.992 nan 8.190 nan 0.000 0.445 107 G N 3.452 112.242 108.800 -0.016 0.000 2.488 107 G HA2 0.444 4.403 3.960 -0.001 0.000 0.301 107 G HA3 0.444 4.403 3.960 -0.001 0.000 0.301 107 G C -1.316 173.579 174.900 -0.009 0.000 1.339 107 G CA -1.101 44.015 45.100 0.027 0.000 0.803 107 G HN 0.620 nan 8.290 nan 0.000 0.482 108 R N 0.335 120.845 120.500 0.017 0.000 2.522 108 R HA 0.384 4.723 4.340 -0.001 0.000 0.284 108 R C -0.558 175.736 176.300 -0.010 0.000 1.032 108 R CA 0.401 56.501 56.100 -0.000 0.000 1.049 108 R CB 0.394 30.712 30.300 0.030 0.000 0.956 108 R HN 0.565 nan 8.270 nan 0.000 0.422 109 E N 4.790 124.972 120.200 -0.031 0.000 2.448 109 E HA 0.077 4.426 4.350 -0.001 0.000 0.288 109 E C -0.536 176.028 176.600 -0.060 0.000 0.936 109 E CA -0.316 56.068 56.400 -0.027 0.000 0.809 109 E CB 0.834 30.527 29.700 -0.011 0.000 1.408 109 E HN 0.557 nan 8.360 nan 0.000 0.393 110 L N 2.906 124.077 121.223 -0.088 0.000 2.168 110 L HA 0.335 4.675 4.340 -0.001 0.000 0.203 110 L C 1.631 178.313 176.870 -0.313 0.000 1.078 110 L CA 1.328 56.030 54.840 -0.231 0.000 0.780 110 L CB 0.077 41.999 42.059 -0.228 0.000 0.939 110 L HN 0.838 nan 8.230 nan 0.000 0.451 111 G N -0.839 107.874 108.800 -0.144 0.000 2.198 111 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.257 111 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.257 111 G C 0.140 175.028 174.900 -0.021 0.000 1.042 111 G CA 0.157 45.217 45.100 -0.067 0.000 0.791 111 G HN 0.334 nan 8.290 nan 0.000 0.502 123 E N 2.251 122.471 120.200 0.033 0.000 2.165 123 E HA 0.586 4.935 4.350 -0.001 0.000 0.266 123 E C -0.981 175.634 176.600 0.024 0.000 0.889 123 E CA -0.892 55.527 56.400 0.031 0.000 0.756 123 E CB 1.120 30.839 29.700 0.031 0.000 1.131 123 E HN 0.549 nan 8.360 nan 0.000 0.411 124 I N 5.121 125.704 120.570 0.023 0.000 2.416 124 I HA 0.166 4.335 4.170 -0.001 0.000 0.288 124 I C -1.320 174.808 176.117 0.019 0.000 1.051 124 I CA -0.228 61.084 61.300 0.020 0.000 1.375 124 I CB 0.961 38.972 38.000 0.019 0.000 1.407 124 I HN 0.275 nan 8.210 nan 0.000 0.516 125 V N 7.913 127.837 119.914 0.018 0.000 2.384 125 V HA 0.289 4.408 4.120 -0.001 0.000 0.287 125 V C 0.625 176.729 176.094 0.017 0.000 1.020 125 V CA -0.145 62.165 62.300 0.017 0.000 0.850 125 V CB 1.241 33.074 31.823 0.016 0.000 0.987 125 V HN 0.694 nan 8.190 nan 0.000 0.436 126 V N 1.230 121.154 119.914 0.017 0.000 3.432 126 V HA 0.640 4.759 4.120 -0.001 0.000 0.298 126 V C 0.727 176.831 176.094 0.017 0.000 1.464 126 V CA 0.343 62.654 62.300 0.017 0.000 1.046 126 V CB 0.258 32.091 31.823 0.018 0.000 0.887 126 V HN 0.740 nan 8.190 nan 0.000 0.441 127 A N 0.673 123.501 122.820 0.013 0.000 2.303 127 A HA 0.578 4.897 4.320 -0.001 0.000 0.317 127 A C 0.747 178.337 177.584 0.009 0.000 1.149 127 A CA 0.002 52.043 52.037 0.007 0.000 0.822 127 A CB 0.613 19.610 19.000 -0.006 0.000 1.131 127 A HN 0.284 nan 8.150 nan 0.000 0.493 128 D N 0.776 121.186 120.400 0.017 0.000 2.162 128 D HA 0.013 4.652 4.640 -0.001 0.000 0.203 128 D C 0.211 176.507 176.300 -0.007 0.000 0.967 128 D CA 1.461 55.487 54.000 0.044 0.000 0.840 128 D CB 0.108 40.969 40.800 0.102 0.000 0.972 128 D HN 0.531 nan 8.370 nan 0.000 0.482 129 I N 1.520 122.022 120.570 -0.112 0.000 2.347 129 I HA 0.278 4.447 4.170 -0.001 0.000 0.283 129 I C 0.441 176.413 176.117 -0.241 0.000 1.058 129 I CA -0.581 60.483 61.300 -0.394 0.000 1.202 129 I CB 1.694 39.340 38.000 -0.590 0.000 1.386 129 I HN -0.228 nan 8.210 nan 0.000 0.475 130 G N 7.725 116.439 108.800 -0.144 0.000 2.329 130 G HA2 0.568 4.527 3.960 -0.001 0.000 0.309 130 G HA3 0.568 4.527 3.960 -0.001 0.000 0.309 130 G C -0.351 174.516 174.900 -0.054 0.000 1.110 130 G CA -0.304 44.758 45.100 -0.062 0.000 0.923 130 G HN 0.344 nan 8.290 nan 0.000 0.430 131 I N 3.974 124.488 120.570 -0.093 0.000 2.404 131 I HA 0.286 4.455 4.170 -0.001 0.000 0.293 131 I C -2.110 173.882 176.117 -0.208 0.000 0.992 131 I CA -3.148 58.057 61.300 -0.159 0.000 1.149 131 I CB 2.142 40.043 38.000 -0.164 0.000 1.315 131 I HN 0.243 nan 8.210 nan 0.000 0.446 132 P HA 0.067 nan 4.420 nan 0.000 0.261 132 P C -0.282 176.965 177.300 -0.088 0.000 1.650 132 P CA 0.183 63.138 63.100 -0.242 0.000 0.846 132 P CB -0.114 31.436 31.700 -0.251 0.000 1.758 133 E N 1.208 121.375 120.200 -0.054 0.000 2.089 133 E HA 0.033 4.382 4.350 -0.001 0.000 0.284 133 E C 1.040 177.679 176.600 0.065 0.000 1.023 133 E CA -0.151 56.289 56.400 0.067 0.000 0.819 133 E CB 0.887 30.613 29.700 0.044 0.000 1.076 133 E HN 0.383 nan 8.360 nan 0.000 0.396 134 E N 1.286 121.545 120.200 0.098 0.000 2.130 134 E HA -0.189 4.160 4.350 -0.001 0.000 0.196 134 E C 1.414 178.067 176.600 0.088 0.000 0.998 134 E CA 1.800 58.259 56.400 0.097 0.000 0.806 134 E CB -0.028 29.735 29.700 0.105 0.000 0.738 134 E HN 0.484 nan 8.360 nan 0.000 0.459 135 T N -1.127 113.485 114.554 0.096 0.000 3.069 135 T HA 0.068 4.418 4.350 -0.001 0.000 0.252 135 T C 0.938 175.723 174.700 0.141 0.000 1.053 135 T CA 0.029 62.196 62.100 0.112 0.000 0.964 135 T CB 0.083 69.028 68.868 0.128 0.000 1.005 135 T HN 0.082 nan 8.240 nan 0.000 0.532 136 S N 1.303 117.072 115.700 0.115 0.000 2.585 136 S HA 0.490 4.959 4.470 -0.001 0.000 0.273 136 S C 0.171 174.915 174.600 0.240 0.000 1.339 136 S CA -0.685 57.616 58.200 0.168 0.000 1.028 136 S CB 0.892 64.054 63.200 -0.062 0.000 0.906 136 S HN 0.302 nan 8.310 nan 0.000 0.528 137 S N 1.368 117.321 115.700 0.420 0.000 2.617 137 S HA 0.262 4.731 4.470 -0.001 0.000 0.269 137 S C 1.214 175.893 174.600 0.131 0.000 1.292 137 S CA -0.916 57.387 58.200 0.172 0.000 1.010 137 S CB 0.968 64.189 63.200 0.034 0.000 0.944 137 S HN 0.764 nan 8.310 nan 0.000 0.536 138 K N 0.666 121.108 120.400 0.069 0.000 2.057 138 K HA -0.062 4.257 4.320 -0.001 0.000 0.207 138 K C 0.314 176.942 176.600 0.047 0.000 1.049 138 K CA 1.129 57.446 56.287 0.049 0.000 0.931 138 K CB 0.034 32.553 32.500 0.032 0.000 0.714 138 K HN 0.540 nan 8.250 nan 0.000 0.440 139 Q N 0.089 119.912 119.800 0.038 0.000 2.462 139 Q HA 0.068 4.407 4.340 -0.001 0.000 0.247 139 Q C 0.092 176.109 176.000 0.028 0.000 1.044 139 Q CA -0.181 55.640 55.803 0.029 0.000 0.803 139 Q CB 1.295 30.037 28.738 0.007 0.000 1.190 139 Q HN 0.291 nan 8.270 nan 0.000 0.507 140 H N 1.119 120.172 119.070 -0.028 0.000 2.355 140 H HA 0.126 4.682 4.556 -0.001 0.000 0.312 140 H C 0.538 175.838 175.328 -0.047 0.000 1.051 140 H CA 0.944 56.974 56.048 -0.029 0.000 1.389 140 H CB 0.954 30.704 29.762 -0.021 0.000 1.455 140 H HN 0.714 nan 8.280 nan 0.000 0.575 141 C N -0.339 119.037 119.300 0.127 0.000 3.288 141 C HA 0.704 5.163 4.460 -0.001 0.000 0.318 141 C C -0.604 174.365 174.990 -0.035 0.000 1.356 141 C CA -1.013 58.023 59.018 0.029 0.000 1.359 141 C CB 1.579 29.373 27.740 0.090 0.000 1.688 141 C HN 0.127 nan 8.230 nan 0.000 0.467 142 V N 1.832 121.683 119.914 -0.106 0.000 2.628 142 V HA 0.660 4.779 4.120 -0.001 0.000 0.306 142 V C -0.608 175.438 176.094 -0.080 0.000 1.045 142 V CA -0.697 61.519 62.300 -0.141 0.000 0.905 142 V CB 1.749 33.327 31.823 -0.410 0.000 0.997 142 V HN 0.852 nan 8.190 nan 0.000 0.436 143 I N 5.555 126.104 120.570 -0.035 0.000 2.312 143 I HA 0.450 4.619 4.170 -0.001 0.000 0.290 143 I C -0.463 175.610 176.117 -0.073 0.000 1.008 143 I CA -0.272 60.975 61.300 -0.088 0.000 1.226 143 I CB 1.550 39.510 38.000 -0.066 0.000 1.371 143 I HN 0.608 nan 8.210 nan 0.000 0.468 144 Q N 6.915 126.624 119.800 -0.151 0.000 2.327 144 Q HA 0.458 4.798 4.340 -0.001 0.000 0.270 144 Q C -1.546 174.312 176.000 -0.237 0.000 1.022 144 Q CA -0.355 55.403 55.803 -0.074 0.000 0.773 144 Q CB 1.053 29.836 28.738 0.074 0.000 1.251 144 Q HN 0.389 nan 8.270 nan 0.000 0.457 145 F N 2.823 122.774 119.950 0.001 0.000 2.412 145 F HA 0.538 5.065 4.527 -0.001 0.000 0.348 145 F C 0.548 176.317 175.800 -0.051 0.000 1.102 145 F CA -0.149 57.813 58.000 -0.063 0.000 1.196 145 F CB 1.049 39.982 39.000 -0.112 0.000 1.144 145 F HN 0.344 nan 8.300 nan 0.000 0.541 146 R N 1.289 121.873 120.500 0.140 0.000 2.686 146 R HA 0.245 4.585 4.340 -0.001 0.000 0.283 146 R C -1.132 175.205 176.300 0.062 0.000 0.978 146 R CA -1.178 54.965 56.100 0.072 0.000 0.897 146 R CB 1.532 31.835 30.300 0.005 0.000 1.192 146 R HN 0.380 nan 8.270 nan 0.000 0.457 147 N N 2.289 121.029 118.700 0.067 0.000 2.508 147 N HA 0.068 4.807 4.740 -0.001 0.000 0.253 147 N C -0.880 174.686 175.510 0.094 0.000 1.145 147 N CA -0.092 53.022 53.050 0.107 0.000 0.973 147 N CB 0.743 39.338 38.487 0.179 0.000 1.305 147 N HN 0.328 nan 8.380 nan 0.000 0.506 148 V N 5.092 125.060 119.914 0.090 0.000 2.313 148 V HA 0.222 4.341 4.120 -0.001 0.000 0.252 148 V C 1.247 177.391 176.094 0.083 0.000 1.112 148 V CA -0.451 61.898 62.300 0.081 0.000 0.984 148 V CB -0.505 31.383 31.823 0.108 0.000 1.157 148 V HN 0.774 nan 8.190 nan 0.000 0.493 149 R N 3.608 124.150 120.500 0.071 0.000 3.525 149 R HA -0.228 4.111 4.340 -0.001 0.000 0.276 149 R C 1.171 177.523 176.300 0.087 0.000 1.116 149 R CA 0.832 56.971 56.100 0.065 0.000 0.745 149 R CB -1.333 28.999 30.300 0.052 0.000 1.185 149 R HN 1.423 nan 8.270 nan 0.000 0.454 150 G N -1.279 107.596 108.800 0.125 0.000 2.194 150 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.236 150 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.236 150 G C -0.017 175.041 174.900 0.264 0.000 0.987 150 G CA 0.157 45.356 45.100 0.165 0.000 0.635 150 G HN 0.261 nan 8.290 nan 0.000 0.520 151 I N 1.415 122.108 120.570 0.204 0.000 2.355 151 I HA 0.459 4.628 4.170 -0.001 0.000 0.288 151 I C 0.268 176.413 176.117 0.048 0.000 0.999 151 I CA -1.323 60.083 61.300 0.178 0.000 1.163 151 I CB 1.202 39.269 38.000 0.113 0.000 1.316 151 I HN 0.126 nan 8.210 nan 0.000 0.454 152 L N 8.772 129.879 121.223 -0.195 0.000 2.477 152 L HA 0.205 4.544 4.340 -0.001 0.000 0.272 152 L C -0.075 176.717 176.870 -0.129 0.000 1.157 152 L CA 0.852 55.432 54.840 -0.433 0.000 0.889 152 L CB -0.195 41.201 42.059 -1.105 0.000 1.158 152 L HN 0.528 nan 8.230 nan 0.000 0.473 153 K N 4.373 124.736 120.400 -0.063 0.000 2.443 153 K HA 0.563 4.882 4.320 -0.001 0.000 0.251 153 K C -1.605 174.859 176.600 -0.227 0.000 0.972 153 K CA -0.808 55.401 56.287 -0.129 0.000 0.833 153 K CB 2.085 34.490 32.500 -0.158 0.000 1.317 153 K HN 0.580 nan 8.250 nan 0.000 0.441 154 C N 1.963 120.947 119.300 -0.527 0.000 2.455 154 C HA 0.686 5.145 4.460 -0.001 0.000 0.320 154 C C -1.441 172.966 174.990 -0.972 0.000 1.226 154 C CA -0.484 58.080 59.018 -0.757 0.000 1.569 154 C CB -0.131 27.076 27.740 -0.889 0.000 2.200 154 C HN 0.750 nan 8.230 nan 0.000 0.491 155 Y N 2.844 122.856 120.300 -0.479 0.000 2.536 155 Y HA 0.642 5.191 4.550 -0.001 0.000 0.347 155 Y C 0.077 175.839 175.900 -0.230 0.000 1.000 155 Y CA -0.749 57.177 58.100 -0.290 0.000 1.051 155 Y CB 1.635 39.973 38.460 -0.202 0.000 1.259 155 Y HN 0.512 nan 8.280 nan 0.000 0.468 156 V N 4.726 124.647 119.914 0.011 0.000 2.547 156 V HA 0.636 4.755 4.120 -0.001 0.000 0.299 156 V C -0.868 175.275 176.094 0.081 0.000 1.040 156 V CA -0.690 61.609 62.300 -0.000 0.000 0.913 156 V CB 1.478 33.257 31.823 -0.073 0.000 0.992 156 V HN 0.847 nan 8.190 nan 0.000 0.449 157 M N 5.204 124.806 119.600 0.003 0.000 2.263 157 M HA 0.472 4.951 4.480 -0.001 0.000 0.295 157 M C -1.255 174.978 176.300 -0.112 0.000 1.028 157 M CA -0.612 54.626 55.300 -0.104 0.000 0.921 157 M CB 1.635 34.045 32.600 -0.316 0.000 1.601 157 M HN 0.845 nan 8.290 nan 0.000 0.440 158 D N 3.939 124.283 120.400 -0.095 0.000 2.351 158 D HA 0.234 4.873 4.640 -0.001 0.000 0.251 158 D C -0.421 175.802 176.300 -0.128 0.000 1.137 158 D CA -0.098 53.846 54.000 -0.092 0.000 0.879 158 D CB 0.809 41.560 40.800 -0.082 0.000 1.181 158 D HN 0.697 nan 8.370 nan 0.000 0.448 159 L N 3.855 124.995 121.223 -0.139 0.000 2.990 159 L HA 0.190 4.530 4.340 -0.001 0.000 0.231 159 L C -0.083 176.713 176.870 -0.124 0.000 1.341 159 L CA -0.338 54.430 54.840 -0.120 0.000 1.208 159 L CB -0.364 41.639 42.059 -0.093 0.000 1.571 159 L HN 0.552 nan 8.230 nan 0.000 0.453 160 D N 0.785 121.109 120.400 -0.126 0.000 2.697 160 D HA -0.154 4.485 4.640 -0.001 0.000 0.235 160 D C 0.692 176.904 176.300 -0.148 0.000 1.167 160 D CA 1.042 54.973 54.000 -0.116 0.000 0.656 160 D CB -0.492 40.260 40.800 -0.080 0.000 1.025 160 D HN 0.612 nan 8.370 nan 0.000 0.419 161 S N -1.838 113.715 115.700 -0.246 0.000 2.584 161 S HA 0.290 4.759 4.470 -0.001 0.000 0.270 161 S C 1.634 176.119 174.600 -0.191 0.000 1.346 161 S CA -0.132 57.856 58.200 -0.353 0.000 1.018 161 S CB 1.879 64.511 63.200 -0.947 0.000 0.899 161 S HN 0.106 nan 8.310 nan 0.000 0.542 162 S N 1.643 117.274 115.700 -0.115 0.000 2.368 162 S HA -0.066 4.403 4.470 -0.001 0.000 0.225 162 S C 1.409 176.017 174.600 0.013 0.000 1.030 162 S CA 1.119 59.306 58.200 -0.022 0.000 0.999 162 S CB -0.498 62.717 63.200 0.026 0.000 0.844 162 S HN 0.790 nan 8.310 nan 0.000 0.459 163 N N 0.276 119.000 118.700 0.040 0.000 2.220 163 N HA 0.270 5.009 4.740 -0.001 0.000 0.195 163 N C 0.700 176.214 175.510 0.008 0.000 1.123 163 N CA 0.704 53.806 53.050 0.087 0.000 0.874 163 N CB 0.964 39.570 38.487 0.199 0.000 0.995 163 N HN 0.433 nan 8.380 nan 0.000 0.498 164 G N 0.162 108.953 108.800 -0.015 0.000 2.699 164 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.686 164 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.686 164 G C -0.944 174.038 174.900 0.137 0.000 1.301 164 G CA -0.753 44.334 45.100 -0.021 0.000 0.816 164 G HN 0.065 nan 8.290 nan 0.000 0.595 165 T N 0.305 114.915 114.554 0.093 0.000 2.807 165 T HA 0.554 4.903 4.350 -0.001 0.000 0.279 165 T C -0.010 174.708 174.700 0.030 0.000 0.993 165 T CA -0.216 61.959 62.100 0.126 0.000 0.970 165 T CB 1.400 70.342 68.868 0.123 0.000 0.950 165 T HN 0.874 nan 8.240 nan 0.000 0.441 166 C N 3.868 123.178 119.300 0.017 0.000 2.295 166 C HA 0.653 5.112 4.460 -0.001 0.000 0.331 166 C C -0.032 174.960 174.990 0.004 0.000 1.280 166 C CA -0.858 58.158 59.018 -0.004 0.000 1.746 166 C CB -0.240 27.492 27.740 -0.014 0.000 2.328 166 C HN 0.764 nan 8.230 nan 0.000 0.521 167 L N 5.389 126.611 121.223 -0.001 0.000 2.298 167 L HA 0.469 4.808 4.340 -0.001 0.000 0.284 167 L C 0.220 177.092 176.870 0.004 0.000 1.013 167 L CA 0.435 55.277 54.840 0.002 0.000 0.824 167 L CB 0.125 42.180 42.059 -0.007 0.000 1.221 167 L HN 0.734 nan 8.230 nan 0.000 0.418 168 N N 4.310 123.018 118.700 0.012 0.000 2.714 168 N HA -0.304 4.435 4.740 -0.001 0.000 0.252 168 N C 0.164 175.676 175.510 0.003 0.000 1.014 168 N CA 1.276 54.333 53.050 0.011 0.000 0.735 168 N CB -1.284 37.210 38.487 0.012 0.000 0.924 168 N HN 0.947 nan 8.380 nan 0.000 0.540 169 N N -3.663 115.038 118.700 0.001 0.000 2.878 169 N HA -0.199 4.540 4.740 -0.001 0.000 0.247 169 N C -0.797 174.704 175.510 -0.014 0.000 1.021 169 N CA 1.121 54.168 53.050 -0.006 0.000 0.873 169 N CB -0.703 37.782 38.487 -0.003 0.000 1.128 169 N HN 0.231 nan 8.380 nan 0.000 0.571 170 V N 1.291 121.197 119.914 -0.013 0.000 2.370 170 V HA 0.340 4.459 4.120 -0.001 0.000 0.279 170 V C 0.640 176.718 176.094 -0.026 0.000 1.029 170 V CA -0.822 61.467 62.300 -0.019 0.000 0.870 170 V CB 1.749 33.565 31.823 -0.011 0.000 0.984 170 V HN -0.001 nan 8.190 nan 0.000 0.451 171 V N 7.092 126.981 119.914 -0.041 0.000 2.485 171 V HA 0.119 4.238 4.120 -0.001 0.000 0.287 171 V C 0.479 176.551 176.094 -0.036 0.000 1.022 171 V CA 0.185 62.456 62.300 -0.050 0.000 1.067 171 V CB 0.470 32.246 31.823 -0.079 0.000 0.967 171 V HN 0.761 nan 8.190 nan 0.000 0.479 172 I N 5.460 126.013 120.570 -0.028 0.000 2.662 172 I HA 0.544 4.713 4.170 -0.001 0.000 0.291 172 I C -1.914 174.183 176.117 -0.034 0.000 1.046 172 I CA -2.098 59.188 61.300 -0.024 0.000 1.361 172 I CB 0.943 38.934 38.000 -0.016 0.000 1.429 172 I HN 0.380 nan 8.210 nan 0.000 0.558 173 P HA 0.149 nan 4.420 nan 0.000 0.271 173 P C 0.035 177.302 177.300 -0.054 0.000 1.218 173 P CA 0.011 63.087 63.100 -0.039 0.000 0.780 173 P CB 0.507 32.188 31.700 -0.032 0.000 0.901 174 G N 1.226 109.989 108.800 -0.062 0.000 2.491 174 G HA2 0.340 4.299 3.960 -0.001 0.000 0.242 174 G HA3 0.340 4.299 3.960 -0.001 0.000 0.242 174 G C 0.529 175.374 174.900 -0.092 0.000 1.266 174 G CA 0.106 45.159 45.100 -0.079 0.000 0.844 174 G HN 0.779 nan 8.290 nan 0.000 0.571 175 A N 0.625 123.374 122.820 -0.118 0.000 2.822 175 A HA -0.184 4.135 4.320 -0.001 0.000 0.287 175 A C 0.751 178.222 177.584 -0.187 0.000 1.479 175 A CA 1.717 53.664 52.037 -0.150 0.000 0.779 175 A CB -1.625 17.308 19.000 -0.111 0.000 1.022 175 A HN 0.934 nan 8.150 nan 0.000 0.532 176 R N -1.047 119.339 120.500 -0.189 0.000 2.533 176 R HA 0.501 4.840 4.340 -0.001 0.000 0.288 176 R C -0.849 175.365 176.300 -0.144 0.000 1.039 176 R CA -0.676 55.326 56.100 -0.163 0.000 0.909 176 R CB 0.929 31.186 30.300 -0.072 0.000 1.195 176 R HN 0.400 nan 8.270 nan 0.000 0.438 177 Y N 4.360 124.627 120.300 -0.055 0.000 2.620 177 Y HA 0.084 4.634 4.550 -0.000 0.000 0.330 177 Y C 0.637 176.564 175.900 0.046 0.000 1.186 177 Y CA -0.092 57.981 58.100 -0.044 0.000 1.467 177 Y CB 0.594 38.911 38.460 -0.238 0.000 1.262 177 Y HN 0.228 nan 8.280 nan 0.000 0.550 178 I N 3.444 124.188 120.570 0.291 0.000 2.466 178 I HA 0.142 4.312 4.170 -0.001 0.000 0.289 178 I C -0.055 176.174 176.117 0.186 0.000 1.026 178 I CA -1.187 60.232 61.300 0.199 0.000 1.078 178 I CB 1.586 39.629 38.000 0.072 0.000 1.249 178 I HN 0.661 nan 8.210 nan 0.000 0.429 179 E N 5.903 126.172 120.200 0.115 0.000 2.384 179 E HA 0.281 4.630 4.350 -0.001 0.000 0.266 179 E C -1.149 175.294 176.600 -0.261 0.000 1.012 179 E CA -0.283 55.958 56.400 -0.264 0.000 0.901 179 E CB 0.870 30.420 29.700 -0.250 0.000 0.967 179 E HN 0.432 nan 8.360 nan 0.000 0.435 180 L N 4.711 125.669 121.223 -0.442 0.000 2.325 180 L HA 0.503 4.843 4.340 -0.001 0.000 0.279 180 L C 0.460 177.220 176.870 -0.183 0.000 1.054 180 L CA -0.592 54.002 54.840 -0.410 0.000 0.804 180 L CB 1.352 42.834 42.059 -0.962 0.000 1.200 180 L HN 0.528 nan 8.230 nan 0.000 0.436 181 R N 0.918 121.447 120.500 0.048 0.000 2.803 181 R HA 0.361 4.700 4.340 -0.001 0.000 0.276 181 R C -0.654 175.858 176.300 0.353 0.000 0.978 181 R CA -0.807 55.408 56.100 0.192 0.000 0.939 181 R CB 2.200 32.552 30.300 0.086 0.000 1.179 181 R HN 0.563 nan 8.270 nan 0.000 0.472 182 S N 0.020 115.875 115.700 0.259 0.000 2.552 182 S HA 0.212 4.681 4.470 -0.001 0.000 0.289 182 S C 1.205 175.860 174.600 0.093 0.000 1.304 182 S CA 1.638 59.901 58.200 0.105 0.000 1.063 182 S CB 0.282 63.473 63.200 -0.015 0.000 0.848 182 S HN 0.841 nan 8.310 nan 0.000 0.499 183 G N 4.000 112.844 108.800 0.075 0.000 2.217 183 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.246 183 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.246 183 G C -0.220 174.739 174.900 0.099 0.000 0.990 183 G CA 0.121 45.262 45.100 0.069 0.000 0.627 183 G HN 0.709 nan 8.290 nan 0.000 0.522 184 D N 0.493 120.986 120.400 0.155 0.000 2.455 184 D HA 0.430 5.069 4.640 -0.001 0.000 0.241 184 D C 0.533 176.909 176.300 0.127 0.000 1.138 184 D CA 0.322 54.398 54.000 0.127 0.000 0.877 184 D CB 1.596 42.469 40.800 0.122 0.000 1.187 184 D HN 0.241 nan 8.370 nan 0.000 0.451 185 V N 3.801 123.764 119.914 0.081 0.000 2.384 185 V HA 0.324 4.443 4.120 -0.001 0.000 0.287 185 V C 0.291 176.422 176.094 0.061 0.000 1.020 185 V CA -0.748 61.599 62.300 0.078 0.000 0.850 185 V CB 1.155 33.010 31.823 0.053 0.000 0.987 185 V HN 0.301 nan 8.190 nan 0.000 0.436 186 L N 5.052 126.317 121.223 0.070 0.000 2.309 186 L HA 0.768 5.108 4.340 -0.001 0.000 0.282 186 L C 0.351 177.247 176.870 0.045 0.000 1.036 186 L CA -0.190 54.677 54.840 0.044 0.000 0.806 186 L CB 2.130 44.209 42.059 0.033 0.000 1.220 186 L HN 0.817 nan 8.230 nan 0.000 0.429 187 T N -0.339 114.230 114.554 0.024 0.000 2.893 187 T HA 0.536 4.886 4.350 -0.001 0.000 0.291 187 T C 0.085 174.771 174.700 -0.024 0.000 1.028 187 T CA -0.803 61.307 62.100 0.017 0.000 0.995 187 T CB 1.565 70.451 68.868 0.030 0.000 1.051 187 T HN 0.411 nan 8.240 nan 0.000 0.470 188 L N 1.535 122.710 121.223 -0.081 0.000 2.912 188 L HA 0.479 4.818 4.340 -0.001 0.000 0.240 188 L C 0.696 177.529 176.870 -0.061 0.000 1.262 188 L CA -0.307 54.371 54.840 -0.270 0.000 1.058 188 L CB -0.246 41.472 42.059 -0.569 0.000 1.383 188 L HN 0.832 nan 8.230 nan 0.000 0.512 189 S N -0.321 115.400 115.700 0.035 0.000 2.543 189 S HA 0.130 4.599 4.470 -0.001 0.000 0.274 189 S C 0.533 175.103 174.600 -0.050 0.000 1.149 189 S CA -0.635 57.604 58.200 0.065 0.000 0.866 189 S CB 1.413 64.698 63.200 0.142 0.000 1.111 189 S HN 0.503 nan 8.310 nan 0.000 0.457 190 E N 1.800 121.859 120.200 -0.235 0.000 2.478 190 E HA 0.040 4.389 4.350 -0.001 0.000 0.198 190 E C -0.582 175.711 176.600 -0.512 0.000 1.046 190 E CA 0.715 56.861 56.400 -0.424 0.000 0.870 190 E CB -0.265 29.071 29.700 -0.606 0.000 0.818 190 E HN 0.501 nan 8.360 nan 0.000 0.527 191 F N 1.285 121.254 119.950 0.030 0.000 2.325 191 F HA 0.274 4.800 4.527 -0.002 0.000 0.369 191 F C 1.101 176.912 175.800 0.019 0.000 1.095 191 F CA -1.100 56.913 58.000 0.022 0.000 1.082 191 F CB 1.556 40.569 39.000 0.022 0.000 1.289 191 F HN -0.159 nan 8.300 nan 0.000 0.462 192 E N 2.282 122.571 120.200 0.148 0.000 2.110 192 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 192 E C 1.988 178.638 176.600 0.082 0.000 0.988 192 E CA 1.704 58.156 56.400 0.086 0.000 0.804 192 E CB 0.021 29.752 29.700 0.052 0.000 0.745 192 E HN 0.725 nan 8.360 nan 0.000 0.458 193 E N 0.014 120.273 120.200 0.098 0.000 2.147 193 E HA -0.250 4.099 4.350 -0.001 0.000 0.199 193 E C 0.905 177.540 176.600 0.059 0.000 1.005 193 E CA 1.533 57.971 56.400 0.063 0.000 0.810 193 E CB -0.324 29.409 29.700 0.055 0.000 0.736 193 E HN 0.278 nan 8.360 nan 0.000 0.460 194 D N 0.673 121.135 120.400 0.103 0.000 2.349 194 D HA 0.041 4.681 4.640 -0.001 0.000 0.215 194 D C -0.100 176.252 176.300 0.087 0.000 1.016 194 D CA 0.215 54.271 54.000 0.095 0.000 0.870 194 D CB -0.058 40.827 40.800 0.142 0.000 0.917 194 D HN 0.078 nan 8.370 nan 0.000 0.524 195 N N 1.525 120.270 118.700 0.076 0.000 2.414 195 N HA 0.057 4.796 4.740 -0.001 0.000 0.256 195 N C 0.186 175.707 175.510 0.018 0.000 1.029 195 N CA -0.073 53.019 53.050 0.070 0.000 0.948 195 N CB 1.691 40.218 38.487 0.066 0.000 1.102 195 N HN -0.102 nan 8.380 nan 0.000 0.496 196 D N 0.992 121.398 120.400 0.010 0.000 2.350 196 D HA 0.044 4.683 4.640 -0.001 0.000 0.213 196 D C -0.354 175.618 176.300 -0.546 0.000 1.031 196 D CA 0.785 54.638 54.000 -0.245 0.000 0.861 196 D CB 0.339 40.964 40.800 -0.292 0.000 0.926 196 D HN 0.475 nan 8.370 nan 0.000 0.520 197 Y N 0.473 120.776 120.300 0.005 0.000 2.545 197 Y HA 0.332 4.881 4.550 -0.002 0.000 0.348 197 Y C 0.019 175.958 175.900 0.064 0.000 1.002 197 Y CA -1.230 56.895 58.100 0.042 0.000 1.039 197 Y CB 1.605 40.097 38.460 0.052 0.000 1.271 197 Y HN -0.245 nan 8.280 nan 0.000 0.467 198 E N 2.341 122.694 120.200 0.255 0.000 2.266 198 E HA 0.713 5.062 4.350 -0.001 0.000 0.268 198 E C -1.863 174.889 176.600 0.252 0.000 0.879 198 E CA -0.974 55.546 56.400 0.200 0.000 0.762 198 E CB 2.295 32.073 29.700 0.130 0.000 1.199 198 E HN 0.496 nan 8.360 nan 0.000 0.422 199 L N 3.357 124.692 121.223 0.187 0.000 2.319 199 L HA 0.536 4.875 4.340 -0.001 0.000 0.281 199 L C -0.513 176.465 176.870 0.180 0.000 1.005 199 L CA -0.925 54.026 54.840 0.185 0.000 0.828 199 L CB 0.741 42.872 42.059 0.120 0.000 1.227 199 L HN 0.543 nan 8.230 nan 0.000 0.415 200 I N 3.107 123.803 120.570 0.210 0.000 2.330 200 I HA 0.258 4.427 4.170 -0.001 0.000 0.289 200 I C -0.383 175.850 176.117 0.193 0.000 1.001 200 I CA -0.421 60.995 61.300 0.194 0.000 1.193 200 I CB 1.566 39.684 38.000 0.197 0.000 1.345 200 I HN 0.470 nan 8.210 nan 0.000 0.461 201 F N 8.164 128.150 119.950 0.059 0.000 2.472 201 F HA 0.377 4.903 4.527 -0.001 0.000 0.364 201 F C -0.285 175.554 175.800 0.066 0.000 1.090 201 F CA -0.168 57.864 58.000 0.054 0.000 1.188 201 F CB 0.459 39.472 39.000 0.022 0.000 1.105 201 F HN 0.324 nan 8.300 nan 0.000 0.536 202 M N 6.179 125.437 119.600 -0.570 0.000 2.321 202 M HA 0.286 4.765 4.480 -0.001 0.000 0.315 202 M C -0.911 175.005 176.300 -0.641 0.000 1.052 202 M CA -0.519 54.509 55.300 -0.454 0.000 0.936 202 M CB 1.887 34.364 32.600 -0.205 0.000 1.639 202 M HN 0.550 nan 8.290 nan 0.000 0.433 203 N N 1.303 119.722 118.700 -0.469 0.000 2.430 203 N HA 0.705 5.444 4.740 -0.001 0.000 0.292 203 N C -0.601 174.717 175.510 -0.320 0.000 1.051 203 N CA -0.580 52.198 53.050 -0.453 0.000 0.917 203 N CB 2.446 40.770 38.487 -0.271 0.000 1.164 203 N HN 0.519 nan 8.380 nan 0.000 0.484 204 V N 0.000 119.707 119.914 -0.345 0.000 2.409 204 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 204 V CA 0.000 62.172 62.300 -0.213 0.000 1.235 204 V CB 0.000 31.725 31.823 -0.164 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556