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 3f8l_1_A DATA FIRST_RESID 76 DATA SEQUENCE IRQPLGMGSY TEAAKAQGLS AGRILVAWSD LTADEVLAGV LGVDVGAPVL DATA SEQUENCE QLERVLTTDG VRVGLETTKL PAQRYPGLRE TFDHEASLYA EIRSRGIAFT DATA SEQUENCE RTVDTIDTAL PDAREAALLG ADARTPMFLL NRVSYDQDDV AIEQRRSLYR DATA SEQUENCE GDRMTFTAVM HA 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 76 I HA 0.000 nan 4.170 nan 0.000 0.288 76 I C 0.000 175.976 176.117 -0.235 0.000 1.063 76 I CA 0.000 61.202 61.300 -0.163 0.000 1.566 76 I CB 0.000 37.890 38.000 -0.184 0.000 1.214 77 R N 3.657 124.037 120.500 -0.198 0.000 2.229 77 R HA 0.658 4.998 4.340 0.000 0.000 0.332 77 R C -0.756 175.401 176.300 -0.238 0.000 0.989 77 R CA -0.804 55.163 56.100 -0.222 0.000 0.842 77 R CB 1.553 31.774 30.300 -0.132 0.000 1.119 77 R HN 0.451 nan 8.270 nan 0.000 0.456 78 Q N 4.402 123.988 119.800 -0.357 0.000 2.327 78 Q HA 0.365 4.705 4.340 0.000 0.000 0.270 78 Q C -2.637 173.293 176.000 -0.115 0.000 1.022 78 Q CA -2.534 53.094 55.803 -0.292 0.000 0.773 78 Q CB 1.729 30.126 28.738 -0.568 0.000 1.251 78 Q HN 0.216 nan 8.270 nan 0.000 0.457 79 P HA 0.012 nan 4.420 nan 0.000 0.268 79 P C -0.570 176.822 177.300 0.154 0.000 1.205 79 P CA 0.089 63.226 63.100 0.062 0.000 0.771 79 P CB 0.506 32.245 31.700 0.065 0.000 0.858 80 L N 2.324 123.624 121.223 0.129 0.000 2.485 80 L HA 0.492 4.832 4.340 0.000 0.000 0.275 80 L C 1.280 178.271 176.870 0.202 0.000 1.207 80 L CA 0.775 55.709 54.840 0.158 0.000 0.855 80 L CB -0.225 41.857 42.059 0.038 0.000 1.114 80 L HN 0.586 nan 8.230 nan 0.000 0.485 81 G N 2.035 110.986 108.800 0.251 0.000 2.451 81 G HA2 0.305 4.265 3.960 0.000 0.000 0.292 81 G HA3 0.305 4.265 3.960 0.000 0.000 0.292 81 G C -0.212 174.683 174.900 -0.007 0.000 1.427 81 G CA -0.680 44.488 45.100 0.113 0.000 0.792 81 G HN 0.467 nan 8.290 nan 0.000 0.498 82 M N 0.207 119.797 119.600 -0.017 0.000 2.287 82 M HA 0.170 4.650 4.480 0.000 0.000 0.266 82 M C 1.806 178.050 176.300 -0.094 0.000 1.079 82 M CA 1.153 56.433 55.300 -0.033 0.000 1.146 82 M CB -0.074 32.533 32.600 0.013 0.000 1.374 82 M HN 0.613 nan 8.290 nan 0.000 0.435 83 G N 0.405 109.145 108.800 -0.100 0.000 2.614 83 G HA2 0.089 4.050 3.960 0.000 0.000 0.239 83 G HA3 0.089 4.050 3.960 0.000 0.000 0.239 83 G C -0.142 174.594 174.900 -0.274 0.000 1.240 83 G CA -0.431 44.601 45.100 -0.112 0.000 0.842 83 G HN 0.319 nan 8.290 nan 0.000 0.584 84 S N 0.041 115.558 115.700 -0.305 0.000 2.552 84 S HA 0.029 4.499 4.470 0.000 0.000 0.289 84 S C 1.026 175.439 174.600 -0.311 0.000 1.304 84 S CA -0.307 57.567 58.200 -0.543 0.000 1.063 84 S CB 0.157 63.033 63.200 -0.540 0.000 0.848 84 S HN 0.426 nan 8.310 nan 0.000 0.499 85 Y N 3.177 123.428 120.300 -0.082 0.000 2.314 85 Y HA 0.013 4.563 4.550 0.000 0.000 0.293 85 Y C 2.826 178.711 175.900 -0.025 0.000 1.129 85 Y CA 1.233 59.321 58.100 -0.020 0.000 1.201 85 Y CB -1.285 37.197 38.460 0.037 0.000 0.999 85 Y HN 0.683 nan 8.280 nan 0.000 0.541 86 T N -0.226 114.389 114.554 0.101 0.000 2.708 86 T HA -0.157 4.193 4.350 0.000 0.000 0.266 86 T C 1.714 176.423 174.700 0.015 0.000 1.037 86 T CA 1.567 63.698 62.100 0.052 0.000 1.146 86 T CB -0.110 68.767 68.868 0.014 0.000 0.865 86 T HN 0.253 nan 8.240 nan 0.000 0.435 87 E N 1.185 121.371 120.200 -0.023 0.000 2.106 87 E HA -0.003 4.347 4.350 0.000 0.000 0.192 87 E C 2.584 179.186 176.600 0.003 0.000 0.984 87 E CA 1.036 57.425 56.400 -0.017 0.000 0.806 87 E CB -0.499 29.177 29.700 -0.040 0.000 0.750 87 E HN 0.508 nan 8.360 nan 0.000 0.458 88 A N 1.565 124.396 122.820 0.019 0.000 1.908 88 A HA -0.133 4.187 4.320 0.000 0.000 0.218 88 A C 2.433 180.036 177.584 0.031 0.000 1.181 88 A CA 2.127 54.190 52.037 0.043 0.000 0.627 88 A CB -0.579 18.484 19.000 0.105 0.000 0.818 88 A HN 0.272 nan 8.150 nan 0.000 0.445 89 A N -0.003 122.835 122.820 0.029 0.000 1.877 89 A HA -0.181 4.139 4.320 0.000 0.000 0.216 89 A C 2.085 179.671 177.584 0.003 0.000 1.186 89 A CA 1.910 53.951 52.037 0.007 0.000 0.620 89 A CB -0.468 18.534 19.000 0.004 0.000 0.822 89 A HN 0.556 nan 8.150 nan 0.000 0.443 90 K N -0.096 120.308 120.400 0.006 0.000 2.147 90 K HA 0.008 4.328 4.320 0.000 0.000 0.205 90 K C 2.113 178.715 176.600 0.004 0.000 1.049 90 K CA 1.040 57.329 56.287 0.003 0.000 0.936 90 K CB -0.304 32.199 32.500 0.003 0.000 0.722 90 K HN 0.440 nan 8.250 nan 0.000 0.446 91 A N 1.104 123.928 122.820 0.007 0.000 2.015 91 A HA -0.167 4.153 4.320 0.000 0.000 0.219 91 A C 2.200 179.787 177.584 0.005 0.000 1.163 91 A CA 1.837 53.879 52.037 0.008 0.000 0.646 91 A CB -0.732 18.274 19.000 0.011 0.000 0.806 91 A HN 0.404 nan 8.150 nan 0.000 0.448 92 Q N -1.349 118.453 119.800 0.003 0.000 2.280 92 Q HA 0.416 4.756 4.340 0.000 0.000 0.202 92 Q C 1.432 177.429 176.000 -0.005 0.000 0.903 92 Q CA 1.109 56.911 55.803 -0.002 0.000 0.948 92 Q CB -1.012 27.722 28.738 -0.006 0.000 1.058 92 Q HN 2.051 nan 8.270 nan 0.000 0.493 93 G N -0.518 108.280 108.800 -0.003 0.000 2.157 93 G HA2 -0.196 3.764 3.960 0.000 0.000 0.248 93 G HA3 -0.196 3.764 3.960 0.000 0.000 0.248 93 G C 0.245 175.140 174.900 -0.007 0.000 0.979 93 G CA 0.239 45.336 45.100 -0.005 0.000 0.650 93 G HN 0.573 nan 8.290 nan 0.000 0.529 94 L N 1.620 122.838 121.223 -0.008 0.000 2.399 94 L HA 0.588 4.928 4.340 0.000 0.000 0.266 94 L C 1.443 178.309 176.870 -0.006 0.000 1.114 94 L CA -0.297 54.536 54.840 -0.010 0.000 0.804 94 L CB 1.371 43.421 42.059 -0.016 0.000 1.146 94 L HN 0.386 nan 8.230 nan 0.000 0.451 95 S N 1.089 116.785 115.700 -0.006 0.000 2.572 95 S HA 0.656 5.126 4.470 0.000 0.000 0.279 95 S C -0.229 174.370 174.600 -0.001 0.000 1.341 95 S CA -0.467 57.731 58.200 -0.004 0.000 1.043 95 S CB 1.311 64.508 63.200 -0.004 0.000 0.887 95 S HN 0.810 nan 8.310 nan 0.000 0.516 96 A N 1.404 124.225 122.820 0.001 0.000 2.612 96 A HA 0.972 5.292 4.320 0.000 0.000 0.293 96 A C -0.057 177.529 177.584 0.005 0.000 1.075 96 A CA -0.354 51.688 52.037 0.008 0.000 0.680 96 A CB 1.277 20.285 19.000 0.014 0.000 1.279 96 A HN 1.870 nan 8.150 nan 0.000 0.411 97 G N -0.283 108.522 108.800 0.008 0.000 2.488 97 G HA2 0.641 4.601 3.960 0.000 0.000 0.301 97 G HA3 0.641 4.601 3.960 0.000 0.000 0.301 97 G C -1.890 173.014 174.900 0.006 0.000 1.339 97 G CA -0.813 44.289 45.100 0.002 0.000 0.803 97 G HN 0.821 nan 8.290 nan 0.000 0.482 98 R N -1.122 119.381 120.500 0.005 0.000 2.673 98 R HA 0.716 5.056 4.340 0.000 0.000 0.281 98 R C -0.898 175.420 176.300 0.031 0.000 0.991 98 R CA -0.551 55.556 56.100 0.011 0.000 0.896 98 R CB 2.346 32.656 30.300 0.016 0.000 1.201 98 R HN 0.453 nan 8.270 nan 0.000 0.457 99 I N 2.594 123.171 120.570 0.012 0.000 2.406 99 I HA 0.274 4.444 4.170 0.000 0.000 0.290 99 I C -0.599 175.484 176.117 -0.056 0.000 0.999 99 I CA -1.223 60.085 61.300 0.012 0.000 1.124 99 I CB 1.724 39.717 38.000 -0.012 0.000 1.289 99 I HN 0.337 nan 8.210 nan 0.000 0.441 100 L N 7.203 128.343 121.223 -0.138 0.000 2.490 100 L HA 0.095 4.436 4.340 0.000 0.000 0.274 100 L C 0.488 177.219 176.870 -0.232 0.000 1.201 100 L CA 0.790 55.410 54.840 -0.366 0.000 0.869 100 L CB 1.159 42.715 42.059 -0.840 0.000 1.123 100 L HN 0.510 nan 8.230 nan 0.000 0.484 101 V N 4.067 123.849 119.914 -0.222 0.000 2.484 101 V HA 0.566 4.687 4.120 0.000 0.000 0.236 101 V C 0.565 176.574 176.094 -0.142 0.000 1.062 101 V CA 0.772 62.984 62.300 -0.147 0.000 1.081 101 V CB -0.288 31.467 31.823 -0.114 0.000 0.751 101 V HN 0.948 nan 8.190 nan 0.000 0.484 102 A N -1.819 120.896 122.820 -0.175 0.000 2.594 102 A HA 0.599 4.919 4.320 0.000 0.000 0.296 102 A C -2.237 175.268 177.584 -0.131 0.000 1.061 102 A CA -0.595 51.383 52.037 -0.098 0.000 0.689 102 A CB 0.557 19.544 19.000 -0.020 0.000 1.280 102 A HN 0.229 nan 8.150 nan 0.000 0.406 103 W N 1.058 122.344 121.300 -0.023 0.000 2.449 103 W HA 0.646 5.306 4.660 0.000 0.000 0.331 103 W C 0.330 176.852 176.519 0.006 0.000 1.119 103 W CA 0.179 57.527 57.345 0.005 0.000 1.240 103 W CB 2.108 31.579 29.460 0.020 0.000 1.251 103 W HN 0.638 nan 8.180 nan 0.000 0.576 104 S N 1.757 117.624 115.700 0.280 0.000 2.547 104 S HA 0.241 4.712 4.470 0.000 0.000 0.281 104 S C -1.462 173.225 174.600 0.146 0.000 1.118 104 S CA -0.958 57.338 58.200 0.160 0.000 0.947 104 S CB 1.497 64.757 63.200 0.099 0.000 1.053 104 S HN 0.263 nan 8.310 nan 0.000 0.482 105 D N 2.702 123.160 120.400 0.098 0.000 2.280 105 D HA 0.496 5.137 4.640 0.000 0.000 0.243 105 D C -0.312 176.023 176.300 0.058 0.000 1.129 105 D CA -0.061 53.983 54.000 0.073 0.000 0.848 105 D CB 0.870 41.699 40.800 0.048 0.000 1.107 105 D HN 0.305 nan 8.370 nan 0.000 0.471 106 L N 0.870 122.127 121.223 0.057 0.000 2.279 106 L HA 0.588 4.928 4.340 0.000 0.000 0.262 106 L C 0.704 177.596 176.870 0.037 0.000 1.019 106 L CA -0.934 53.933 54.840 0.045 0.000 0.823 106 L CB 2.032 44.119 42.059 0.047 0.000 1.358 106 L HN 0.306 nan 8.230 nan 0.000 0.432 107 T N -1.917 112.654 114.554 0.029 0.000 2.924 107 T HA 0.755 5.105 4.350 0.000 0.000 0.291 107 T C -0.432 174.281 174.700 0.023 0.000 1.045 107 T CA -0.778 61.336 62.100 0.024 0.000 1.015 107 T CB 1.926 70.804 68.868 0.018 0.000 1.103 107 T HN 0.700 nan 8.240 nan 0.000 0.496 108 A N 2.682 125.514 122.820 0.020 0.000 2.362 108 A HA 0.563 4.883 4.320 0.000 0.000 0.276 108 A C 0.466 178.059 177.584 0.016 0.000 1.153 108 A CA -0.692 51.357 52.037 0.019 0.000 0.813 108 A CB -0.322 18.689 19.000 0.018 0.000 1.081 108 A HN 0.978 nan 8.150 nan 0.000 0.507 109 D N 2.531 122.940 120.400 0.016 0.000 2.478 109 D HA 0.421 5.061 4.640 0.000 0.000 0.274 109 D C 1.272 177.581 176.300 0.014 0.000 1.234 109 D CA 0.234 54.243 54.000 0.014 0.000 1.069 109 D CB -0.058 40.751 40.800 0.014 0.000 1.113 109 D HN 0.459 nan 8.370 nan 0.000 0.571 110 E N -0.521 119.687 120.200 0.013 0.000 2.085 110 E HA -0.107 4.244 4.350 0.000 0.000 0.194 110 E C 2.143 178.752 176.600 0.016 0.000 0.994 110 E CA 1.984 58.392 56.400 0.013 0.000 0.801 110 E CB -1.089 28.618 29.700 0.012 0.000 0.743 110 E HN 0.331 nan 8.360 nan 0.000 0.453 111 V N -0.154 119.770 119.914 0.017 0.000 2.379 111 V HA -0.121 3.999 4.120 0.000 0.000 0.245 111 V C 2.580 178.687 176.094 0.021 0.000 1.044 111 V CA 1.658 63.969 62.300 0.019 0.000 1.036 111 V CB -0.094 31.741 31.823 0.019 0.000 0.664 111 V HN 0.542 nan 8.190 nan 0.000 0.453 112 L N 0.559 121.794 121.223 0.020 0.000 2.179 112 L HA 0.128 4.469 4.340 0.000 0.000 0.208 112 L C 2.398 179.280 176.870 0.020 0.000 1.096 112 L CA 2.035 56.887 54.840 0.021 0.000 0.779 112 L CB -0.863 41.208 42.059 0.021 0.000 0.922 112 L HN 0.202 nan 8.230 nan 0.000 0.443 113 A N -0.379 122.452 122.820 0.018 0.000 1.908 113 A HA -0.100 4.220 4.320 0.000 0.000 0.218 113 A C 2.322 179.917 177.584 0.020 0.000 1.181 113 A CA 1.613 53.660 52.037 0.016 0.000 0.627 113 A CB -1.532 17.476 19.000 0.013 0.000 0.818 113 A HN 0.505 nan 8.150 nan 0.000 0.445 114 G N -0.704 108.109 108.800 0.022 0.000 2.418 114 G HA2 -0.089 3.871 3.960 0.000 0.000 0.217 114 G HA3 -0.089 3.871 3.960 0.000 0.000 0.217 114 G C 1.508 176.432 174.900 0.040 0.000 1.158 114 G CA 1.209 46.326 45.100 0.029 0.000 0.771 114 G HN 0.320 nan 8.290 nan 0.000 0.545 115 V N 0.935 120.872 119.914 0.037 0.000 2.358 115 V HA -0.061 4.059 4.120 0.000 0.000 0.246 115 V C 2.731 178.849 176.094 0.040 0.000 1.047 115 V CA 1.326 63.653 62.300 0.046 0.000 1.035 115 V CB -0.321 31.520 31.823 0.030 0.000 0.658 115 V HN 0.329 nan 8.190 nan 0.000 0.452 116 L N 0.307 121.542 121.223 0.019 0.000 2.554 116 L HA 0.272 4.613 4.340 0.000 0.000 0.226 116 L C 1.583 178.465 176.870 0.019 0.000 1.137 116 L CA 0.752 55.594 54.840 0.004 0.000 0.863 116 L CB -0.706 41.353 42.059 -0.000 0.000 0.985 116 L HN 0.553 nan 8.230 nan 0.000 0.451 117 G N 1.440 110.261 108.800 0.034 0.000 2.272 117 G HA2 -0.207 3.753 3.960 0.000 0.000 0.280 117 G HA3 -0.207 3.753 3.960 0.000 0.000 0.280 117 G C 0.009 174.914 174.900 0.008 0.000 1.067 117 G CA 0.392 45.508 45.100 0.028 0.000 0.902 117 G HN 0.302 nan 8.290 nan 0.000 0.500 118 V N -4.343 115.574 119.914 0.005 0.000 3.158 118 V HA 0.880 5.000 4.120 0.000 0.000 0.311 118 V C -0.042 176.053 176.094 0.001 0.000 1.181 118 V CA -1.496 60.803 62.300 -0.003 0.000 1.054 118 V CB 1.941 33.760 31.823 -0.006 0.000 1.085 118 V HN 0.043 nan 8.190 nan 0.000 0.446 119 D N 0.824 121.223 120.400 -0.002 0.000 2.339 119 D HA 0.410 5.051 4.640 0.000 0.000 0.245 119 D C -0.006 176.297 176.300 0.003 0.000 1.115 119 D CA -0.021 53.979 54.000 0.000 0.000 0.917 119 D CB 1.866 42.665 40.800 -0.003 0.000 1.192 119 D HN 0.516 nan 8.370 nan 0.000 0.428 120 V N 1.478 121.395 119.914 0.005 0.000 2.599 120 V HA 0.312 4.433 4.120 0.000 0.000 0.300 120 V C 1.617 177.715 176.094 0.006 0.000 1.034 120 V CA 1.342 63.647 62.300 0.007 0.000 1.115 120 V CB 0.573 32.400 31.823 0.007 0.000 0.934 120 V HN 0.953 nan 8.190 nan 0.000 0.485 121 G N 3.609 112.414 108.800 0.008 0.000 2.225 121 G HA2 -0.146 3.814 3.960 0.000 0.000 0.254 121 G HA3 -0.146 3.814 3.960 0.000 0.000 0.254 121 G C 0.512 175.417 174.900 0.008 0.000 0.988 121 G CA 0.202 45.307 45.100 0.008 0.000 0.625 121 G HN 1.585 nan 8.290 nan 0.000 0.527 122 A N 1.792 124.616 122.820 0.007 0.000 2.531 122 A HA 0.557 4.877 4.320 0.000 0.000 0.236 122 A C -1.120 176.471 177.584 0.012 0.000 1.062 122 A CA 0.076 52.116 52.037 0.005 0.000 0.760 122 A CB 0.125 19.125 19.000 0.000 0.000 0.995 122 A HN 0.343 nan 8.150 nan 0.000 0.501 123 P HA 0.323 nan 4.420 nan 0.000 0.275 123 P C -0.871 176.451 177.300 0.037 0.000 1.227 123 P CA -0.023 63.090 63.100 0.022 0.000 0.781 123 P CB 1.068 32.779 31.700 0.018 0.000 0.906 124 V N 4.419 124.362 119.914 0.050 0.000 2.588 124 V HA 0.287 4.407 4.120 0.000 0.000 0.304 124 V C -0.083 176.067 176.094 0.093 0.000 1.042 124 V CA -0.787 61.555 62.300 0.069 0.000 0.877 124 V CB 1.897 33.755 31.823 0.057 0.000 0.996 124 V HN 0.401 nan 8.190 nan 0.000 0.425 125 L N 4.667 125.968 121.223 0.129 0.000 2.296 125 L HA 0.585 4.926 4.340 0.000 0.000 0.286 125 L C -0.286 176.702 176.870 0.196 0.000 1.023 125 L CA 0.209 55.155 54.840 0.176 0.000 0.812 125 L CB 1.503 43.684 42.059 0.204 0.000 1.223 125 L HN 0.818 nan 8.230 nan 0.000 0.421 126 Q N 4.107 124.027 119.800 0.200 0.000 2.293 126 Q HA 0.546 4.886 4.340 0.000 0.000 0.261 126 Q C -1.762 174.310 176.000 0.121 0.000 0.960 126 Q CA -0.832 55.050 55.803 0.131 0.000 0.882 126 Q CB 1.786 30.571 28.738 0.079 0.000 1.275 126 Q HN 0.703 nan 8.270 nan 0.000 0.445 127 L N 3.583 124.786 121.223 -0.034 0.000 2.325 127 L HA 0.498 4.839 4.340 0.000 0.000 0.281 127 L C -1.330 175.392 176.870 -0.245 0.000 1.004 127 L CA -0.037 54.611 54.840 -0.319 0.000 0.823 127 L CB 1.804 43.577 42.059 -0.478 0.000 1.236 127 L HN 0.751 nan 8.230 nan 0.000 0.415 128 E N 5.077 125.117 120.200 -0.267 0.000 2.176 128 E HA 0.621 4.971 4.350 0.000 0.000 0.267 128 E C -1.178 175.291 176.600 -0.219 0.000 0.893 128 E CA -0.665 55.623 56.400 -0.185 0.000 0.761 128 E CB 1.076 30.701 29.700 -0.124 0.000 1.133 128 E HN 0.651 nan 8.360 nan 0.000 0.409 129 R N 2.268 122.665 120.500 -0.171 0.000 2.725 129 R HA 0.443 4.783 4.340 0.000 0.000 0.277 129 R C -1.202 175.033 176.300 -0.109 0.000 0.987 129 R CA -0.963 55.048 56.100 -0.148 0.000 0.901 129 R CB 2.226 32.450 30.300 -0.126 0.000 1.207 129 R HN 0.266 nan 8.270 nan 0.000 0.463 130 V N 4.084 123.946 119.914 -0.086 0.000 2.509 130 V HA 0.329 4.449 4.120 0.000 0.000 0.284 130 V C 0.053 176.119 176.094 -0.047 0.000 1.047 130 V CA -0.472 61.788 62.300 -0.067 0.000 0.952 130 V CB 1.222 33.015 31.823 -0.049 0.000 0.988 130 V HN 0.467 nan 8.190 nan 0.000 0.469 131 L N 4.913 126.109 121.223 -0.044 0.000 2.309 131 L HA 0.681 5.021 4.340 0.000 0.000 0.282 131 L C 0.330 177.215 176.870 0.024 0.000 1.036 131 L CA -0.323 54.514 54.840 -0.004 0.000 0.806 131 L CB 1.932 43.999 42.059 0.015 0.000 1.220 131 L HN 0.781 nan 8.230 nan 0.000 0.429 132 T N -1.280 113.292 114.554 0.029 0.000 2.887 132 T HA 0.733 5.084 4.350 0.000 0.000 0.288 132 T C -0.336 174.384 174.700 0.033 0.000 1.021 132 T CA -0.620 61.496 62.100 0.028 0.000 1.000 132 T CB 2.125 71.001 68.868 0.013 0.000 1.034 132 T HN 0.497 nan 8.240 nan 0.000 0.467 133 T N 1.719 116.288 114.554 0.025 0.000 2.993 133 T HA 0.486 4.837 4.350 0.000 0.000 0.312 133 T C -0.645 174.055 174.700 -0.001 0.000 1.115 133 T CA -0.320 61.787 62.100 0.011 0.000 1.027 133 T CB 1.451 70.322 68.868 0.006 0.000 1.116 133 T HN 0.907 nan 8.240 nan 0.000 0.464 134 D N 1.318 121.714 120.400 -0.006 0.000 2.772 134 D HA -0.182 4.459 4.640 0.000 0.000 0.233 134 D C 1.233 177.530 176.300 -0.006 0.000 1.143 134 D CA 2.632 56.626 54.000 -0.010 0.000 0.700 134 D CB -1.186 39.604 40.800 -0.017 0.000 1.076 134 D HN 1.315 nan 8.370 nan 0.000 0.430 135 G N -2.395 106.404 108.800 -0.002 0.000 2.179 135 G HA2 -0.182 3.778 3.960 0.000 0.000 0.260 135 G HA3 -0.182 3.778 3.960 0.000 0.000 0.260 135 G C 0.451 175.351 174.900 0.001 0.000 0.977 135 G CA 0.921 46.020 45.100 -0.001 0.000 0.641 135 G HN 1.500 nan 8.290 nan 0.000 0.533 136 V N -3.195 116.720 119.914 0.003 0.000 2.960 136 V HA 0.845 4.965 4.120 0.000 0.000 0.315 136 V C 0.493 176.595 176.094 0.013 0.000 1.087 136 V CA -1.775 60.529 62.300 0.006 0.000 0.982 136 V CB 1.547 33.372 31.823 0.004 0.000 1.039 136 V HN 0.299 nan 8.190 nan 0.000 0.437 137 R N 1.063 121.570 120.500 0.013 0.000 2.449 137 R HA 0.381 4.721 4.340 0.000 0.000 0.296 137 R C 0.842 177.165 176.300 0.039 0.000 1.047 137 R CA 0.562 56.673 56.100 0.018 0.000 1.018 137 R CB 1.281 31.586 30.300 0.008 0.000 0.962 137 R HN 0.929 nan 8.270 nan 0.000 0.428 138 V N -0.190 119.764 119.914 0.065 0.000 3.572 138 V HA 0.477 4.597 4.120 0.000 0.000 0.260 138 V C 0.609 176.810 176.094 0.177 0.000 1.324 138 V CA 0.653 63.035 62.300 0.136 0.000 1.068 138 V CB 0.853 32.776 31.823 0.166 0.000 0.837 138 V HN 0.727 nan 8.190 nan 0.000 0.450 139 G N 0.134 108.944 108.800 0.016 0.000 2.623 139 G HA2 0.595 4.555 3.960 0.000 0.000 0.290 139 G HA3 0.595 4.555 3.960 0.000 0.000 0.290 139 G C -2.413 172.359 174.900 -0.214 0.000 1.437 139 G CA -0.559 44.402 45.100 -0.232 0.000 0.798 139 G HN 0.369 nan 8.290 nan 0.000 0.488 140 L N 0.358 121.435 121.223 -0.244 0.000 2.343 140 L HA 0.728 5.068 4.340 0.000 0.000 0.278 140 L C -0.281 176.475 176.870 -0.190 0.000 0.996 140 L CA -0.613 54.127 54.840 -0.167 0.000 0.831 140 L CB 1.720 43.718 42.059 -0.102 0.000 1.232 140 L HN 0.626 nan 8.230 nan 0.000 0.413 141 E N 2.964 123.067 120.200 -0.161 0.000 2.158 141 E HA 0.514 4.865 4.350 0.000 0.000 0.271 141 E C -1.330 175.208 176.600 -0.102 0.000 0.911 141 E CA -0.500 55.817 56.400 -0.138 0.000 0.767 141 E CB 1.328 30.947 29.700 -0.135 0.000 1.120 141 E HN 0.653 nan 8.360 nan 0.000 0.405 142 T N 3.446 117.956 114.554 -0.073 0.000 2.833 142 T HA 0.303 4.653 4.350 0.000 0.000 0.297 142 T C -0.762 173.918 174.700 -0.032 0.000 1.015 142 T CA -0.533 61.533 62.100 -0.056 0.000 0.963 142 T CB 1.398 70.242 68.868 -0.039 0.000 0.955 142 T HN 0.281 nan 8.240 nan 0.000 0.449 143 T N 4.339 118.872 114.554 -0.036 0.000 2.770 143 T HA 0.393 4.743 4.350 0.000 0.000 0.283 143 T C -0.091 174.617 174.700 0.014 0.000 0.988 143 T CA -0.780 61.316 62.100 -0.006 0.000 0.957 143 T CB 0.974 69.835 68.868 -0.012 0.000 0.930 143 T HN 0.326 nan 8.240 nan 0.000 0.443 144 K N 3.493 123.911 120.400 0.030 0.000 2.240 144 K HA 0.587 4.907 4.320 0.000 0.000 0.271 144 K C -0.799 175.839 176.600 0.063 0.000 1.018 144 K CA -0.501 55.815 56.287 0.048 0.000 0.874 144 K CB 1.068 33.591 32.500 0.038 0.000 1.098 144 K HN 0.434 nan 8.250 nan 0.000 0.458 145 L N 4.714 125.996 121.223 0.099 0.000 2.346 145 L HA 0.473 4.813 4.340 0.000 0.000 0.274 145 L C -2.243 174.735 176.870 0.180 0.000 1.007 145 L CA -2.552 52.383 54.840 0.158 0.000 0.818 145 L CB 1.826 43.981 42.059 0.161 0.000 1.284 145 L HN 0.427 nan 8.230 nan 0.000 0.424 146 P HA 0.051 nan 4.420 nan 0.000 0.269 146 P C 0.329 177.681 177.300 0.087 0.000 1.263 146 P CA -0.100 63.047 63.100 0.078 0.000 0.813 146 P CB 1.286 32.986 31.700 0.000 0.000 0.868 147 A N 4.239 127.116 122.820 0.094 0.000 1.978 147 A HA -0.238 4.083 4.320 0.000 0.000 0.220 147 A C 2.185 179.780 177.584 0.019 0.000 1.170 147 A CA 1.507 53.608 52.037 0.107 0.000 0.636 147 A CB -0.955 18.088 19.000 0.072 0.000 0.810 147 A HN 0.488 nan 8.150 nan 0.000 0.448 148 Q N -0.789 118.984 119.800 -0.044 0.000 2.226 148 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 148 Q C 2.145 178.034 176.000 -0.185 0.000 0.975 148 Q CA 1.182 56.932 55.803 -0.088 0.000 0.866 148 Q CB -0.120 28.575 28.738 -0.072 0.000 0.915 148 Q HN 0.631 nan 8.270 nan 0.000 0.440 149 R N -0.491 119.794 120.500 -0.357 0.000 2.189 149 R HA -0.092 4.248 4.340 0.000 0.000 0.223 149 R C 0.031 175.854 176.300 -0.795 0.000 1.092 149 R CA 0.793 56.483 56.100 -0.685 0.000 0.989 149 R CB 0.240 29.884 30.300 -1.093 0.000 0.876 149 R HN 0.261 nan 8.270 nan 0.000 0.457 150 Y N 0.270 120.554 120.300 -0.028 0.000 2.511 150 Y HA 0.328 4.878 4.550 0.000 0.000 0.356 150 Y C -2.343 173.543 175.900 -0.023 0.000 1.002 150 Y CA -3.699 54.386 58.100 -0.025 0.000 1.127 150 Y CB 0.217 38.663 38.460 -0.023 0.000 1.137 150 Y HN -0.120 nan 8.280 nan 0.000 0.652 151 P HA 0.079 nan 4.420 nan 0.000 0.261 151 P C 1.132 178.456 177.300 0.040 0.000 1.173 151 P CA 1.592 64.709 63.100 0.028 0.000 0.760 151 P CB 0.725 32.430 31.700 0.007 0.000 0.783 152 G N 2.021 110.828 108.800 0.012 0.000 2.184 152 G HA2 -0.346 3.614 3.960 0.000 0.000 0.264 152 G HA3 -0.346 3.614 3.960 0.000 0.000 0.264 152 G C 0.703 175.599 174.900 -0.007 0.000 0.975 152 G CA 0.325 45.424 45.100 -0.003 0.000 0.642 152 G HN 0.554 nan 8.290 nan 0.000 0.536 153 L N 0.811 122.040 121.223 0.010 0.000 1.989 153 L HA 0.090 4.430 4.340 0.000 0.000 0.211 153 L C 2.813 179.585 176.870 -0.163 0.000 1.071 153 L CA 3.122 57.972 54.840 0.016 0.000 0.749 153 L CB -0.497 41.589 42.059 0.045 0.000 0.890 153 L HN 0.453 nan 8.230 nan 0.000 0.431 154 R N -0.632 119.603 120.500 -0.441 0.000 2.091 154 R HA -0.214 4.126 4.340 0.000 0.000 0.238 154 R C 1.933 177.819 176.300 -0.691 0.000 1.136 154 R CA 2.053 57.511 56.100 -1.071 0.000 0.959 154 R CB -0.141 29.644 30.300 -0.858 0.000 0.856 154 R HN 0.441 nan 8.270 nan 0.000 0.437 155 E N -1.021 118.986 120.200 -0.322 0.000 2.299 155 E HA -0.054 4.297 4.350 0.000 0.000 0.193 155 E C 1.605 178.167 176.600 -0.063 0.000 0.998 155 E CA 1.507 57.803 56.400 -0.172 0.000 0.851 155 E CB 0.416 30.049 29.700 -0.112 0.000 0.795 155 E HN 0.583 nan 8.360 nan 0.000 0.492 156 T N -2.345 112.201 114.554 -0.014 0.000 2.969 156 T HA 0.132 4.483 4.350 0.000 0.000 0.250 156 T C 0.446 175.229 174.700 0.139 0.000 1.021 156 T CA -0.573 61.560 62.100 0.055 0.000 1.003 156 T CB -0.404 68.501 68.868 0.062 0.000 1.040 156 T HN 0.108 nan 8.240 nan 0.000 0.492 157 F N 3.694 123.686 119.950 0.069 0.000 2.543 157 F HA 0.348 4.875 4.527 0.000 0.000 0.375 157 F C 0.145 176.068 175.800 0.205 0.000 1.075 157 F CA -0.950 57.144 58.000 0.157 0.000 1.225 157 F CB 0.465 39.623 39.000 0.264 0.000 1.099 157 F HN -0.013 nan 8.300 nan 0.000 0.561 158 D N 6.346 126.383 120.400 -0.606 0.000 2.344 158 D HA -0.044 4.596 4.640 0.000 0.000 0.253 158 D C 1.409 176.952 176.300 -1.262 0.000 1.255 158 D CA -0.018 53.563 54.000 -0.699 0.000 0.894 158 D CB 0.213 40.747 40.800 -0.444 0.000 1.067 158 D HN 0.673 nan 8.370 nan 0.000 0.492 159 H N 2.401 121.083 119.070 -0.647 0.000 2.518 159 H HA -0.033 4.524 4.556 0.000 0.000 0.289 159 H C 0.426 175.588 175.328 -0.276 0.000 1.051 159 H CA 0.670 56.453 56.048 -0.442 0.000 1.280 159 H CB 0.210 29.878 29.762 -0.156 0.000 1.380 159 H HN 0.526 nan 8.280 nan 0.000 0.566 160 E N 0.891 120.787 120.200 -0.507 0.000 2.435 160 E HA 0.199 4.549 4.350 0.000 0.000 0.195 160 E C 0.927 177.429 176.600 -0.162 0.000 1.029 160 E CA 0.173 56.428 56.400 -0.240 0.000 0.865 160 E CB 0.393 29.936 29.700 -0.261 0.000 0.833 160 E HN 0.531 nan 8.360 nan 0.000 0.510 161 A N 1.020 123.701 122.820 -0.231 0.000 2.298 161 A HA 0.356 4.676 4.320 0.000 0.000 0.302 161 A C 0.053 177.729 177.584 0.154 0.000 1.177 161 A CA -0.497 51.506 52.037 -0.057 0.000 0.912 161 A CB 1.082 20.038 19.000 -0.074 0.000 1.331 161 A HN 0.046 nan 8.150 nan 0.000 0.504 162 S N -0.510 115.312 115.700 0.203 0.000 2.448 162 S HA 0.208 4.678 4.470 0.000 0.000 0.279 162 S C 0.969 175.765 174.600 0.328 0.000 1.195 162 S CA -0.531 57.791 58.200 0.203 0.000 1.051 162 S CB -0.130 63.132 63.200 0.103 0.000 0.948 162 S HN 0.838 nan 8.310 nan 0.000 0.493 163 L N 7.468 128.846 121.223 0.258 0.000 2.046 163 L HA 0.009 4.349 4.340 0.000 0.000 0.208 163 L C 1.556 178.483 176.870 0.096 0.000 1.077 163 L CA 2.020 56.810 54.840 -0.083 0.000 0.747 163 L CB -1.026 40.965 42.059 -0.113 0.000 0.896 163 L HN 0.817 nan 8.230 nan 0.000 0.432 164 Y N 0.191 120.450 120.300 -0.068 0.000 2.151 164 Y HA -0.248 4.302 4.550 0.000 0.000 0.284 164 Y C 2.646 178.572 175.900 0.043 0.000 1.166 164 Y CA 1.049 59.102 58.100 -0.078 0.000 1.163 164 Y CB -1.454 36.763 38.460 -0.406 0.000 0.974 164 Y HN 0.345 nan 8.280 nan 0.000 0.511 165 A N -0.423 122.507 122.820 0.184 0.000 1.968 165 A HA -0.173 4.147 4.320 0.000 0.000 0.217 165 A C 2.188 179.852 177.584 0.134 0.000 1.169 165 A CA 1.650 53.772 52.037 0.142 0.000 0.638 165 A CB -0.547 18.527 19.000 0.124 0.000 0.812 165 A HN 0.388 nan 8.150 nan 0.000 0.446 166 E N 0.583 120.855 120.200 0.121 0.000 2.072 166 E HA -0.131 4.219 4.350 0.000 0.000 0.191 166 E C 1.683 178.306 176.600 0.039 0.000 0.985 166 E CA 1.448 57.895 56.400 0.078 0.000 0.801 166 E CB -0.418 29.258 29.700 -0.040 0.000 0.750 166 E HN 0.618 nan 8.360 nan 0.000 0.452 167 I N 0.417 120.999 120.570 0.019 0.000 2.179 167 I HA -0.279 3.891 4.170 0.000 0.000 0.242 167 I C 2.809 178.988 176.117 0.103 0.000 1.088 167 I CA 1.545 62.876 61.300 0.051 0.000 1.357 167 I CB -0.421 37.605 38.000 0.043 0.000 1.051 167 I HN 0.170 nan 8.210 nan 0.000 0.409 168 R N 0.810 121.400 120.500 0.149 0.000 2.105 168 R HA -0.179 4.161 4.340 0.000 0.000 0.239 168 R C 2.335 178.685 176.300 0.084 0.000 1.135 168 R CA 1.919 58.090 56.100 0.118 0.000 0.967 168 R CB -0.165 30.218 30.300 0.138 0.000 0.861 168 R HN 0.192 nan 8.270 nan 0.000 0.442 169 S N 0.231 115.983 115.700 0.086 0.000 2.419 169 S HA -0.059 4.412 4.470 0.000 0.000 0.233 169 S C 1.464 176.104 174.600 0.066 0.000 1.016 169 S CA 1.083 59.327 58.200 0.074 0.000 0.974 169 S CB -0.090 63.161 63.200 0.084 0.000 0.786 169 S HN 0.405 nan 8.310 nan 0.000 0.492 170 R N 0.222 120.767 120.500 0.074 0.000 2.335 170 R HA 0.188 4.528 4.340 0.000 0.000 0.223 170 R C 1.278 177.606 176.300 0.047 0.000 0.940 170 R CA 0.465 56.607 56.100 0.070 0.000 1.086 170 R CB 0.035 30.402 30.300 0.112 0.000 1.073 170 R HN 0.410 nan 8.270 nan 0.000 0.504 171 G N 1.153 109.977 108.800 0.040 0.000 2.132 171 G HA2 -0.251 3.709 3.960 0.000 0.000 0.234 171 G HA3 -0.251 3.709 3.960 0.000 0.000 0.234 171 G C 0.040 174.941 174.900 0.003 0.000 0.989 171 G CA -0.371 44.741 45.100 0.020 0.000 0.676 171 G HN 0.260 nan 8.290 nan 0.000 0.522 172 I N 1.205 121.776 120.570 0.001 0.000 2.382 172 I HA 0.617 4.787 4.170 0.000 0.000 0.286 172 I C 0.532 176.601 176.117 -0.080 0.000 1.002 172 I CA -0.677 60.590 61.300 -0.055 0.000 1.135 172 I CB 1.824 39.791 38.000 -0.056 0.000 1.288 172 I HN 0.254 nan 8.210 nan 0.000 0.448 173 A N 6.667 129.437 122.820 -0.083 0.000 2.274 173 A HA 0.612 4.933 4.320 0.000 0.000 0.309 173 A C -0.663 176.869 177.584 -0.087 0.000 1.226 173 A CA -0.327 51.699 52.037 -0.020 0.000 0.853 173 A CB 0.115 19.122 19.000 0.011 0.000 1.146 173 A HN 0.575 nan 8.150 nan 0.000 0.518 174 F N 2.485 122.373 119.950 -0.103 0.000 2.487 174 F HA 0.190 4.717 4.527 0.000 0.000 0.364 174 F C 1.446 177.213 175.800 -0.055 0.000 1.126 174 F CA 0.686 58.608 58.000 -0.129 0.000 1.135 174 F CB 0.951 39.807 39.000 -0.240 0.000 1.127 174 F HN 0.666 nan 8.300 nan 0.000 0.559 175 T N 2.027 116.630 114.554 0.081 0.000 2.999 175 T HA 0.128 4.478 4.350 0.000 0.000 0.247 175 T C 0.491 175.245 174.700 0.091 0.000 1.012 175 T CA 0.038 62.182 62.100 0.074 0.000 1.048 175 T CB 0.237 69.127 68.868 0.037 0.000 1.020 175 T HN 0.377 nan 8.240 nan 0.000 0.478 176 R N 2.054 122.635 120.500 0.136 0.000 2.564 176 R HA 0.473 4.813 4.340 0.000 0.000 0.284 176 R C -1.484 174.959 176.300 0.238 0.000 1.031 176 R CA -0.373 55.821 56.100 0.157 0.000 0.904 176 R CB 1.627 31.996 30.300 0.116 0.000 1.199 176 R HN 0.251 nan 8.270 nan 0.000 0.443 177 T N -0.319 114.344 114.554 0.182 0.000 2.887 177 T HA 0.589 4.940 4.350 0.000 0.000 0.288 177 T C -0.689 174.109 174.700 0.163 0.000 1.021 177 T CA -0.708 61.499 62.100 0.178 0.000 1.000 177 T CB 1.906 70.850 68.868 0.127 0.000 1.034 177 T HN 0.173 nan 8.240 nan 0.000 0.467 178 V N 2.835 122.853 119.914 0.172 0.000 2.380 178 V HA 0.436 4.556 4.120 0.000 0.000 0.286 178 V C -0.987 175.165 176.094 0.097 0.000 1.015 178 V CA -0.770 61.613 62.300 0.139 0.000 0.834 178 V CB 1.318 33.257 31.823 0.193 0.000 1.009 178 V HN 0.939 nan 8.190 nan 0.000 0.428 179 D N 2.762 123.203 120.400 0.070 0.000 2.256 179 D HA 0.584 5.224 4.640 0.000 0.000 0.246 179 D C 0.169 176.493 176.300 0.040 0.000 1.042 179 D CA -0.056 53.974 54.000 0.050 0.000 0.841 179 D CB 2.459 43.279 40.800 0.033 0.000 1.223 179 D HN 0.646 nan 8.370 nan 0.000 0.470 180 T N -1.078 113.499 114.554 0.039 0.000 2.888 180 T HA 0.751 5.102 4.350 0.000 0.000 0.284 180 T C -0.125 174.594 174.700 0.032 0.000 1.017 180 T CA -0.747 61.375 62.100 0.035 0.000 1.022 180 T CB 0.937 69.829 68.868 0.041 0.000 1.013 180 T HN 0.153 nan 8.240 nan 0.000 0.465 181 I N 2.656 123.246 120.570 0.034 0.000 2.439 181 I HA 0.452 4.622 4.170 0.000 0.000 0.285 181 I C -0.474 175.692 176.117 0.080 0.000 1.021 181 I CA -0.386 60.944 61.300 0.050 0.000 1.091 181 I CB 1.710 39.723 38.000 0.021 0.000 1.242 181 I HN 0.673 nan 8.210 nan 0.000 0.439 182 D N 3.143 123.604 120.400 0.102 0.000 2.450 182 D HA 0.616 5.256 4.640 0.000 0.000 0.238 182 D C -0.459 175.895 176.300 0.091 0.000 1.020 182 D CA -0.248 53.801 54.000 0.081 0.000 1.010 182 D CB 2.538 43.374 40.800 0.060 0.000 1.342 182 D HN 0.483 nan 8.370 nan 0.000 0.530 183 T N -2.177 112.398 114.554 0.036 0.000 2.912 183 T HA 0.871 5.221 4.350 0.000 0.000 0.288 183 T C -0.551 174.144 174.700 -0.009 0.000 1.030 183 T CA -0.731 61.358 62.100 -0.017 0.000 1.020 183 T CB 2.012 70.833 68.868 -0.078 0.000 1.056 183 T HN 0.497 nan 8.240 nan 0.000 0.480 184 A N 1.734 124.541 122.820 -0.021 0.000 2.601 184 A HA 0.694 5.014 4.320 0.000 0.000 0.291 184 A C -1.451 176.123 177.584 -0.016 0.000 1.075 184 A CA -1.058 50.975 52.037 -0.006 0.000 0.671 184 A CB 1.027 20.036 19.000 0.015 0.000 1.277 184 A HN 0.909 nan 8.150 nan 0.000 0.417 185 L N 1.973 123.189 121.223 -0.011 0.000 2.343 185 L HA 0.541 4.881 4.340 0.000 0.000 0.275 185 L C -1.889 174.979 176.870 -0.003 0.000 1.056 185 L CA -1.898 52.935 54.840 -0.011 0.000 0.804 185 L CB 1.636 43.688 42.059 -0.012 0.000 1.203 185 L HN 0.572 nan 8.230 nan 0.000 0.440 186 P HA 0.127 nan 4.420 nan 0.000 0.277 186 P C -1.354 175.944 177.300 -0.003 0.000 1.240 186 P CA -0.557 62.543 63.100 -0.001 0.000 0.798 186 P CB 0.811 32.511 31.700 -0.001 0.000 0.979 187 D N 0.623 121.022 120.400 -0.003 0.000 2.384 187 D HA 0.142 4.782 4.640 0.000 0.000 0.244 187 D C 1.296 177.593 176.300 -0.005 0.000 1.251 187 D CA -0.452 53.546 54.000 -0.004 0.000 0.961 187 D CB -0.039 40.760 40.800 -0.003 0.000 1.116 187 D HN 0.303 nan 8.370 nan 0.000 0.484 188 A N 0.141 122.958 122.820 -0.005 0.000 1.933 188 A HA -0.202 4.118 4.320 0.000 0.000 0.218 188 A C 2.223 179.803 177.584 -0.007 0.000 1.175 188 A CA 1.847 53.881 52.037 -0.005 0.000 0.628 188 A CB -0.724 18.273 19.000 -0.005 0.000 0.814 188 A HN 0.652 nan 8.150 nan 0.000 0.444 189 R N -0.058 120.438 120.500 -0.008 0.000 2.070 189 R HA -0.174 4.166 4.340 0.000 0.000 0.233 189 R C 2.037 178.329 176.300 -0.014 0.000 1.137 189 R CA 1.888 57.982 56.100 -0.010 0.000 0.945 189 R CB -0.337 29.957 30.300 -0.010 0.000 0.845 189 R HN 0.684 nan 8.270 nan 0.000 0.430 190 E N -0.005 120.186 120.200 -0.014 0.000 2.085 190 E HA -0.198 4.153 4.350 0.000 0.000 0.194 190 E C 1.962 178.553 176.600 -0.013 0.000 0.994 190 E CA 1.316 57.706 56.400 -0.017 0.000 0.801 190 E CB -0.159 29.533 29.700 -0.014 0.000 0.743 190 E HN 0.476 nan 8.360 nan 0.000 0.453 191 A N 1.466 124.280 122.820 -0.009 0.000 1.902 191 A HA -0.108 4.213 4.320 0.000 0.000 0.217 191 A C 2.400 179.980 177.584 -0.007 0.000 1.181 191 A CA 1.647 53.680 52.037 -0.006 0.000 0.623 191 A CB -0.654 18.343 19.000 -0.005 0.000 0.818 191 A HN 0.296 nan 8.150 nan 0.000 0.443 192 A N -0.306 122.509 122.820 -0.009 0.000 1.902 192 A HA -0.042 4.278 4.320 0.000 0.000 0.217 192 A C 2.148 179.725 177.584 -0.012 0.000 1.181 192 A CA 1.514 53.545 52.037 -0.009 0.000 0.623 192 A CB -0.595 18.399 19.000 -0.010 0.000 0.818 192 A HN 0.465 nan 8.150 nan 0.000 0.443 193 L N -0.910 120.303 121.223 -0.017 0.000 2.141 193 L HA -0.081 4.259 4.340 0.000 0.000 0.209 193 L C 2.102 178.960 176.870 -0.019 0.000 1.094 193 L CA 0.783 55.610 54.840 -0.022 0.000 0.763 193 L CB -0.252 41.788 42.059 -0.031 0.000 0.908 193 L HN 0.346 nan 8.230 nan 0.000 0.437 194 L N -0.916 120.298 121.223 -0.015 0.000 2.567 194 L HA 0.186 4.527 4.340 0.000 0.000 0.225 194 L C 1.413 178.282 176.870 -0.001 0.000 1.119 194 L CA 0.452 55.287 54.840 -0.008 0.000 0.871 194 L CB -0.246 41.812 42.059 -0.003 0.000 1.036 194 L HN 0.425 nan 8.230 nan 0.000 0.459 195 G N 0.669 109.467 108.800 -0.004 0.000 2.160 195 G HA2 -0.256 3.704 3.960 0.000 0.000 0.251 195 G HA3 -0.256 3.704 3.960 0.000 0.000 0.251 195 G C 0.236 175.136 174.900 0.000 0.000 1.008 195 G CA 0.223 45.322 45.100 -0.002 0.000 0.724 195 G HN 0.497 nan 8.290 nan 0.000 0.514 196 A N -0.457 122.363 122.820 0.001 0.000 2.306 196 A HA 0.650 4.970 4.320 0.000 0.000 0.330 196 A C 0.251 177.834 177.584 -0.002 0.000 1.146 196 A CA -0.050 51.989 52.037 0.002 0.000 0.827 196 A CB 0.853 19.857 19.000 0.006 0.000 1.178 196 A HN 0.355 nan 8.150 nan 0.000 0.490 197 D N 1.640 122.039 120.400 -0.003 0.000 2.424 197 D HA 0.259 4.899 4.640 0.000 0.000 0.244 197 D C 1.165 177.462 176.300 -0.006 0.000 1.134 197 D CA 0.606 54.603 54.000 -0.005 0.000 0.881 197 D CB 1.378 42.175 40.800 -0.006 0.000 1.191 197 D HN 0.488 nan 8.370 nan 0.000 0.445 198 A N 4.740 127.557 122.820 -0.006 0.000 2.209 198 A HA -0.100 4.220 4.320 0.000 0.000 0.212 198 A C 1.897 179.475 177.584 -0.009 0.000 1.158 198 A CA 0.637 52.670 52.037 -0.007 0.000 0.742 198 A CB -0.079 18.917 19.000 -0.006 0.000 0.790 198 A HN 0.638 nan 8.150 nan 0.000 0.472 199 R N -0.074 120.420 120.500 -0.010 0.000 2.275 199 R HA 0.027 4.367 4.340 0.000 0.000 0.199 199 R C -0.111 176.179 176.300 -0.018 0.000 0.989 199 R CA 0.607 56.699 56.100 -0.013 0.000 1.016 199 R CB -0.225 30.068 30.300 -0.012 0.000 0.918 199 R HN 0.406 nan 8.270 nan 0.000 0.473 200 T N 3.701 118.245 114.554 -0.017 0.000 2.870 200 T HA 0.121 4.472 4.350 0.000 0.000 0.300 200 T C -2.158 172.522 174.700 -0.034 0.000 0.989 200 T CA -1.311 60.775 62.100 -0.023 0.000 1.139 200 T CB 1.003 69.862 68.868 -0.014 0.000 0.920 200 T HN 0.035 nan 8.240 nan 0.000 0.537 201 P HA 0.231 nan 4.420 nan 0.000 0.271 201 P C -0.742 176.492 177.300 -0.110 0.000 1.216 201 P CA -0.318 62.728 63.100 -0.091 0.000 0.776 201 P CB 0.630 32.253 31.700 -0.127 0.000 0.881 202 M N 2.084 121.623 119.600 -0.102 0.000 2.591 202 M HA 0.389 4.870 4.480 0.000 0.000 0.306 202 M C -0.224 176.025 176.300 -0.084 0.000 1.190 202 M CA -0.727 54.550 55.300 -0.038 0.000 0.889 202 M CB 1.353 33.980 32.600 0.044 0.000 1.728 202 M HN 0.140 nan 8.290 nan 0.000 0.458 203 F N 2.304 122.348 119.950 0.156 0.000 2.456 203 F HA 0.339 4.866 4.527 0.000 0.000 0.358 203 F C 0.181 176.072 175.800 0.152 0.000 1.095 203 F CA -0.500 57.607 58.000 0.179 0.000 1.216 203 F CB 0.429 39.618 39.000 0.315 0.000 1.125 203 F HN 0.312 nan 8.300 nan 0.000 0.549 204 L N 6.008 127.386 121.223 0.258 0.000 2.295 204 L HA 0.519 4.859 4.340 0.000 0.000 0.281 204 L C -1.224 175.737 176.870 0.153 0.000 1.018 204 L CA -0.400 54.540 54.840 0.167 0.000 0.841 204 L CB 0.453 42.568 42.059 0.094 0.000 1.218 204 L HN 0.450 nan 8.230 nan 0.000 0.424 205 L N 5.072 126.385 121.223 0.151 0.000 2.317 205 L HA 0.597 4.937 4.340 0.000 0.000 0.281 205 L C -0.282 176.636 176.870 0.080 0.000 1.024 205 L CA -0.582 54.320 54.840 0.104 0.000 0.810 205 L CB 1.512 43.640 42.059 0.115 0.000 1.240 205 L HN 0.580 nan 8.230 nan 0.000 0.427 206 N N 2.863 121.600 118.700 0.062 0.000 2.296 206 N HA 0.444 5.185 4.740 0.000 0.000 0.294 206 N C -1.386 174.156 175.510 0.054 0.000 1.033 206 N CA -0.601 52.481 53.050 0.053 0.000 0.839 206 N CB 3.219 41.734 38.487 0.046 0.000 1.395 206 N HN 0.564 nan 8.380 nan 0.000 0.479 207 R N 1.680 122.213 120.500 0.054 0.000 2.621 207 R HA 0.573 4.913 4.340 0.000 0.000 0.292 207 R C -1.599 174.718 176.300 0.027 0.000 0.969 207 R CA -0.556 55.578 56.100 0.057 0.000 0.887 207 R CB 1.310 31.659 30.300 0.080 0.000 1.180 207 R HN 0.190 nan 8.270 nan 0.000 0.450 208 V N 2.887 122.805 119.914 0.007 0.000 2.459 208 V HA 0.446 4.566 4.120 0.000 0.000 0.295 208 V C -0.428 175.537 176.094 -0.215 0.000 1.029 208 V CA -0.658 61.561 62.300 -0.135 0.000 0.874 208 V CB 1.820 33.548 31.823 -0.159 0.000 0.985 208 V HN 0.839 nan 8.190 nan 0.000 0.438 209 S N 3.498 119.008 115.700 -0.317 0.000 2.537 209 S HA 0.827 5.297 4.470 0.000 0.000 0.301 209 S C -1.284 172.968 174.600 -0.581 0.000 1.092 209 S CA -0.508 57.545 58.200 -0.245 0.000 1.048 209 S CB 1.266 64.459 63.200 -0.011 0.000 1.053 209 S HN 0.557 nan 8.310 nan 0.000 0.501 210 Y N 0.914 121.162 120.300 -0.086 0.000 2.462 210 Y HA 0.403 4.953 4.550 0.000 0.000 0.346 210 Y C 0.259 176.065 175.900 -0.156 0.000 0.976 210 Y CA -1.234 56.801 58.100 -0.109 0.000 1.044 210 Y CB 1.236 39.664 38.460 -0.054 0.000 1.230 210 Y HN 0.692 nan 8.280 nan 0.000 0.455 211 D N -0.131 120.257 120.400 -0.020 0.000 2.507 211 D HA 0.017 4.657 4.640 0.000 0.000 0.280 211 D C 1.099 177.384 176.300 -0.024 0.000 1.219 211 D CA -0.463 53.480 54.000 -0.096 0.000 1.085 211 D CB 0.316 41.032 40.800 -0.140 0.000 1.134 211 D HN 0.559 nan 8.370 nan 0.000 0.583 212 Q N -0.486 119.293 119.800 -0.036 0.000 2.291 212 Q HA -0.148 4.192 4.340 0.000 0.000 0.206 212 Q C -0.285 175.706 176.000 -0.015 0.000 0.976 212 Q CA 1.309 57.102 55.803 -0.016 0.000 0.875 212 Q CB -0.416 28.313 28.738 -0.015 0.000 0.927 212 Q HN 0.511 nan 8.270 nan 0.000 0.450 213 D N 1.072 121.461 120.400 -0.018 0.000 2.427 213 D HA 0.086 4.726 4.640 0.000 0.000 0.224 213 D C -0.421 175.875 176.300 -0.008 0.000 1.157 213 D CA 0.039 54.029 54.000 -0.016 0.000 0.828 213 D CB -0.005 40.782 40.800 -0.022 0.000 0.974 213 D HN 0.146 nan 8.370 nan 0.000 0.498 214 D N 0.060 120.464 120.400 0.007 0.000 2.911 214 D HA -0.170 4.471 4.640 0.000 0.000 0.227 214 D C -0.689 175.671 176.300 0.100 0.000 1.164 214 D CA 0.357 54.370 54.000 0.021 0.000 0.782 214 D CB -0.870 39.888 40.800 -0.069 0.000 1.094 214 D HN 0.053 nan 8.370 nan 0.000 0.425 215 V N 0.134 120.098 119.914 0.084 0.000 2.465 215 V HA 0.684 4.805 4.120 0.000 0.000 0.279 215 V C 1.128 177.269 176.094 0.077 0.000 1.045 215 V CA -0.469 61.876 62.300 0.075 0.000 0.938 215 V CB 1.495 33.314 31.823 -0.007 0.000 0.986 215 V HN 0.365 nan 8.190 nan 0.000 0.467 216 A N 4.728 127.588 122.820 0.067 0.000 2.511 216 A HA 0.444 4.764 4.320 0.000 0.000 0.242 216 A C 0.868 178.358 177.584 -0.156 0.000 1.069 216 A CA 0.070 52.013 52.037 -0.158 0.000 0.763 216 A CB 0.001 18.901 19.000 -0.166 0.000 1.001 216 A HN 0.843 nan 8.150 nan 0.000 0.498 217 I N 0.196 120.622 120.570 -0.240 0.000 2.810 217 I HA 0.119 4.289 4.170 0.000 0.000 0.262 217 I C 0.844 176.936 176.117 -0.041 0.000 1.131 217 I CA 0.918 62.118 61.300 -0.166 0.000 1.453 217 I CB 0.084 37.809 38.000 -0.458 0.000 1.161 217 I HN 0.918 nan 8.210 nan 0.000 0.444 218 E N -0.140 120.000 120.200 -0.101 0.000 2.409 218 E HA 0.307 4.657 4.350 0.000 0.000 0.280 218 E C -1.135 175.435 176.600 -0.049 0.000 1.079 218 E CA -0.890 55.499 56.400 -0.019 0.000 0.840 218 E CB 1.376 31.102 29.700 0.043 0.000 1.309 218 E HN -0.197 nan 8.360 nan 0.000 0.447 219 Q N 1.756 121.551 119.800 -0.007 0.000 2.333 219 Q HA 0.407 4.747 4.340 0.000 0.000 0.267 219 Q C -1.478 174.538 176.000 0.026 0.000 1.012 219 Q CA -0.659 55.142 55.803 -0.003 0.000 0.824 219 Q CB 2.005 30.741 28.738 -0.003 0.000 1.290 219 Q HN 0.668 nan 8.270 nan 0.000 0.449 220 R N 3.363 123.887 120.500 0.038 0.000 2.476 220 R HA 0.448 4.789 4.340 0.000 0.000 0.305 220 R C -1.049 175.272 176.300 0.035 0.000 0.965 220 R CA -0.478 55.649 56.100 0.044 0.000 0.867 220 R CB 1.312 31.660 30.300 0.081 0.000 1.176 220 R HN 0.573 nan 8.270 nan 0.000 0.447 221 R N 2.801 123.311 120.500 0.016 0.000 2.338 221 R HA 0.378 4.718 4.340 0.000 0.000 0.317 221 R C -1.373 174.920 176.300 -0.011 0.000 0.968 221 R CA -0.355 55.753 56.100 0.014 0.000 0.849 221 R CB 1.627 31.931 30.300 0.007 0.000 1.128 221 R HN 0.620 nan 8.270 nan 0.000 0.448 222 S N 4.755 120.457 115.700 0.004 0.000 2.519 222 S HA 0.364 4.834 4.470 0.000 0.000 0.309 222 S C -1.211 173.355 174.600 -0.057 0.000 1.100 222 S CA -0.704 57.446 58.200 -0.083 0.000 1.059 222 S CB 1.618 64.818 63.200 0.001 0.000 1.008 222 S HN 0.536 nan 8.310 nan 0.000 0.478 223 L N 4.275 125.405 121.223 -0.155 0.000 2.294 223 L HA 0.581 4.921 4.340 0.000 0.000 0.283 223 L C -1.860 174.958 176.870 -0.087 0.000 1.015 223 L CA -0.262 54.557 54.840 -0.034 0.000 0.831 223 L CB 0.215 42.260 42.059 -0.024 0.000 1.217 223 L HN 0.613 nan 8.230 nan 0.000 0.420 224 Y N 3.553 123.981 120.300 0.214 0.000 2.409 224 Y HA 0.528 5.079 4.550 0.000 0.000 0.339 224 Y C 0.332 176.375 175.900 0.238 0.000 1.033 224 Y CA -0.677 57.561 58.100 0.229 0.000 1.094 224 Y CB 1.510 40.152 38.460 0.304 0.000 1.210 224 Y HN 0.413 nan 8.280 nan 0.000 0.456 225 R N 1.188 121.876 120.500 0.314 0.000 2.421 225 R HA 0.070 4.410 4.340 0.000 0.000 0.305 225 R C 1.222 177.642 176.300 0.200 0.000 1.039 225 R CA 0.498 56.708 56.100 0.182 0.000 1.003 225 R CB 0.420 30.786 30.300 0.110 0.000 0.959 225 R HN 1.095 nan 8.270 nan 0.000 0.427 226 G N 2.551 111.400 108.800 0.081 0.000 2.432 226 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 226 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 226 G C 0.800 175.721 174.900 0.036 0.000 1.135 226 G CA 0.686 45.776 45.100 -0.016 0.000 0.767 226 G HN 0.731 nan 8.290 nan 0.000 0.550 227 D N -0.451 119.964 120.400 0.025 0.000 2.349 227 D HA 0.032 4.672 4.640 0.000 0.000 0.224 227 D C 1.997 178.307 176.300 0.017 0.000 1.029 227 D CA 0.197 54.204 54.000 0.013 0.000 0.879 227 D CB -0.117 40.684 40.800 0.002 0.000 0.906 227 D HN 0.342 nan 8.370 nan 0.000 0.528 228 R N -1.803 118.719 120.500 0.037 0.000 2.469 228 R HA 0.320 4.660 4.340 0.000 0.000 0.250 228 R C -0.129 176.142 176.300 -0.047 0.000 0.909 228 R CA -0.312 55.792 56.100 0.006 0.000 1.050 228 R CB 0.583 30.898 30.300 0.025 0.000 1.256 228 R HN 0.105 nan 8.270 nan 0.000 0.550 229 M N 0.259 119.839 119.600 -0.034 0.000 2.464 229 M HA 0.374 4.854 4.480 0.000 0.000 0.308 229 M C -1.505 174.654 176.300 -0.235 0.000 1.127 229 M CA -0.009 55.127 55.300 -0.272 0.000 0.913 229 M CB 2.552 34.895 32.600 -0.428 0.000 1.689 229 M HN -0.178 nan 8.290 nan 0.000 0.445 230 T N 4.365 118.620 114.554 -0.499 0.000 2.928 230 T HA 0.653 5.004 4.350 0.000 0.000 0.296 230 T C -1.370 172.937 174.700 -0.655 0.000 1.000 230 T CA -0.227 61.667 62.100 -0.343 0.000 0.989 230 T CB 0.550 69.330 68.868 -0.147 0.000 1.005 230 T HN 0.412 nan 8.240 nan 0.000 0.442 231 F N 2.272 122.009 119.950 -0.356 0.000 2.399 231 F HA 0.679 5.206 4.527 0.000 0.000 0.328 231 F C 1.207 176.891 175.800 -0.193 0.000 1.084 231 F CA -0.558 57.215 58.000 -0.379 0.000 1.053 231 F CB 1.711 40.402 39.000 -0.515 0.000 1.209 231 F HN 0.517 nan 8.300 nan 0.000 0.502 232 T N -0.368 114.211 114.554 0.042 0.000 2.906 232 T HA 0.902 5.253 4.350 0.000 0.000 0.295 232 T C -1.143 173.575 174.700 0.030 0.000 1.061 232 T CA -0.920 61.190 62.100 0.017 0.000 1.000 232 T CB 1.799 70.657 68.868 -0.016 0.000 1.103 232 T HN 0.917 nan 8.240 nan 0.000 0.486 233 A N 1.639 124.470 122.820 0.019 0.000 2.455 233 A HA 0.748 5.068 4.320 0.000 0.000 0.300 233 A C -1.065 176.515 177.584 -0.006 0.000 1.040 233 A CA -0.777 51.270 52.037 0.016 0.000 0.697 233 A CB 1.844 20.854 19.000 0.017 0.000 1.265 233 A HN 0.933 nan 8.150 nan 0.000 0.407 234 V N 3.241 123.149 119.914 -0.009 0.000 2.495 234 V HA 0.626 4.746 4.120 0.000 0.000 0.298 234 V C -0.132 175.907 176.094 -0.091 0.000 1.031 234 V CA -0.112 62.148 62.300 -0.068 0.000 0.871 234 V CB 1.411 33.203 31.823 -0.052 0.000 0.988 234 V HN 0.951 nan 8.190 nan 0.000 0.432 235 M N 4.571 124.062 119.600 -0.183 0.000 2.530 235 M HA 0.606 5.086 4.480 0.000 0.000 0.307 235 M C -1.164 174.961 176.300 -0.291 0.000 1.161 235 M CA -0.552 54.670 55.300 -0.130 0.000 0.903 235 M CB 2.402 34.980 32.600 -0.036 0.000 1.711 235 M HN 0.615 nan 8.290 nan 0.000 0.451 236 H N 0.434 119.511 119.070 0.011 0.000 2.572 236 H HA 0.606 5.162 4.556 0.000 0.000 0.359 236 H C -0.335 174.999 175.328 0.009 0.000 1.134 236 H CA -0.693 55.360 56.048 0.009 0.000 1.187 236 H CB 1.725 31.492 29.762 0.009 0.000 1.597 236 H HN 0.899 nan 8.280 nan 0.000 0.524 237 A N 0.000 122.889 122.820 0.115 0.000 2.254 237 A HA 0.000 4.320 4.320 0.000 0.000 0.244 237 A CA 0.000 52.079 52.037 0.070 0.000 0.836 237 A CB 0.000 19.029 19.000 0.049 0.000 0.831 237 A HN 0.000 nan 8.150 nan 0.000 0.486