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 1shb_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEEWYFGKIT RRESERLLLN PENPRGTFLV RESETTKGAY CLSVSDFDNA DATA SEQUENCE KGLNVKHYKI RKLDSGGFYI TSRTQFSSLQ QLVAYYSKHA DGLCHRLTNV DATA SEQUENCE CPT 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.294 177.584 -0.484 0.000 1.274 2 A CA 0.000 51.987 52.037 -0.083 0.000 0.836 2 A CB 0.000 19.141 19.000 0.234 0.000 0.831 3 E N 0.389 120.183 120.200 -0.677 0.000 4.230 3 E HA -0.395 3.955 4.350 -0.000 0.000 0.200 3 E C 1.310 177.525 176.600 -0.640 0.000 1.306 3 E CA 2.791 58.841 56.400 -0.584 0.000 2.208 3 E CB -1.256 28.262 29.700 -0.303 0.000 1.899 3 E HN 0.760 nan 8.360 nan 0.000 0.286 4 E N -0.298 119.625 120.200 -0.462 0.000 2.200 4 E HA -0.251 4.099 4.350 -0.000 0.000 0.211 4 E C 1.801 178.346 176.600 -0.092 0.000 1.048 4 E CA 2.231 58.480 56.400 -0.252 0.000 0.851 4 E CB -0.495 29.140 29.700 -0.109 0.000 0.747 4 E HN 0.736 nan 8.360 nan 0.000 0.462 5 W N -1.112 120.262 121.300 0.124 0.000 3.197 5 W HA 0.096 4.756 4.660 0.001 0.000 0.274 5 W C 0.148 176.904 176.519 0.396 0.000 1.297 5 W CA -0.732 56.723 57.345 0.183 0.000 1.662 5 W CB -0.485 29.021 29.460 0.077 0.000 1.106 5 W HN -0.061 nan 8.180 nan 0.000 0.663 6 Y N 1.607 121.976 120.300 0.116 0.000 2.404 6 Y HA 0.273 4.823 4.550 -0.000 0.000 0.344 6 Y C -0.200 175.800 175.900 0.168 0.000 0.970 6 Y CA -1.194 57.027 58.100 0.203 0.000 1.180 6 Y CB 0.225 38.577 38.460 -0.181 0.000 1.138 6 Y HN -0.190 nan 8.280 nan 0.000 0.510 7 F N 4.017 123.761 119.950 -0.343 0.000 2.641 7 F HA 0.297 4.824 4.527 0.000 0.000 0.302 7 F C 1.567 177.138 175.800 -0.383 0.000 1.098 7 F CA 0.067 57.911 58.000 -0.259 0.000 1.318 7 F CB -0.163 38.760 39.000 -0.128 0.000 1.035 7 F HN 0.853 nan 8.300 nan 0.000 0.551 8 G N 1.164 109.506 108.800 -0.763 0.000 2.672 8 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.324 8 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.324 8 G C 0.499 175.326 174.900 -0.122 0.000 1.286 8 G CA 0.041 44.880 45.100 -0.435 0.000 1.004 8 G HN 0.342 nan 8.290 nan 0.000 0.548 9 K N 1.647 122.040 120.400 -0.011 0.000 2.155 9 K HA 0.421 4.741 4.320 -0.000 0.000 0.240 9 K C 0.493 177.099 176.600 0.009 0.000 1.193 9 K CA 0.271 56.562 56.287 0.007 0.000 1.104 9 K CB -0.423 32.090 32.500 0.021 0.000 1.558 9 K HN 0.569 nan 8.250 nan 0.000 0.313 10 I N -2.949 117.628 120.570 0.013 0.000 2.797 10 I HA 0.431 4.601 4.170 -0.000 0.000 0.307 10 I C 0.075 176.195 176.117 0.004 0.000 1.033 10 I CA -0.889 60.426 61.300 0.025 0.000 1.071 10 I CB 1.982 40.020 38.000 0.063 0.000 1.255 10 I HN -0.101 nan 8.210 nan 0.000 0.445 11 T N 1.673 116.227 114.554 -0.002 0.000 2.899 11 T HA 0.228 4.578 4.350 -0.000 0.000 0.284 11 T C 1.119 175.799 174.700 -0.034 0.000 1.004 11 T CA -0.277 61.810 62.100 -0.021 0.000 1.043 11 T CB 1.185 70.043 68.868 -0.017 0.000 1.013 11 T HN 0.778 nan 8.240 nan 0.000 0.518 12 R N 1.768 122.223 120.500 -0.075 0.000 2.119 12 R HA -0.147 4.193 4.340 -0.000 0.000 0.246 12 R C 2.364 178.631 176.300 -0.055 0.000 1.146 12 R CA 1.676 57.698 56.100 -0.129 0.000 0.962 12 R CB -0.138 30.007 30.300 -0.258 0.000 0.863 12 R HN 0.459 nan 8.270 nan 0.000 0.442 13 R N 0.418 120.892 120.500 -0.043 0.000 2.075 13 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 13 R C 1.705 178.003 176.300 -0.003 0.000 1.126 13 R CA 1.553 57.642 56.100 -0.018 0.000 0.963 13 R CB -0.209 30.078 30.300 -0.021 0.000 0.858 13 R HN 0.290 nan 8.270 nan 0.000 0.435 14 E N 0.492 120.691 120.200 -0.002 0.000 2.152 14 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 14 E C 1.887 178.486 176.600 -0.001 0.000 0.983 14 E CA 1.440 57.844 56.400 0.006 0.000 0.818 14 E CB -0.029 29.681 29.700 0.017 0.000 0.758 14 E HN 0.458 nan 8.360 nan 0.000 0.467 15 S N 0.550 116.247 115.700 -0.005 0.000 2.383 15 S HA -0.111 4.359 4.470 -0.000 0.000 0.227 15 S C 1.795 176.391 174.600 -0.007 0.000 1.026 15 S CA 0.899 59.081 58.200 -0.030 0.000 0.981 15 S CB -0.188 63.021 63.200 0.015 0.000 0.818 15 S HN 0.212 nan 8.310 nan 0.000 0.472 16 E N 1.041 121.266 120.200 0.041 0.000 2.106 16 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 16 E C 2.385 178.989 176.600 0.006 0.000 0.984 16 E CA 0.618 57.040 56.400 0.038 0.000 0.806 16 E CB -0.190 29.548 29.700 0.064 0.000 0.750 16 E HN 0.558 nan 8.360 nan 0.000 0.458 17 R N 1.000 121.502 120.500 0.003 0.000 2.080 17 R HA -0.153 4.187 4.340 -0.000 0.000 0.236 17 R C 2.441 178.738 176.300 -0.006 0.000 1.137 17 R CA 1.187 57.288 56.100 0.001 0.000 0.943 17 R CB -0.257 30.046 30.300 0.006 0.000 0.846 17 R HN 0.138 nan 8.270 nan 0.000 0.431 18 L N 0.421 121.633 121.223 -0.018 0.000 2.046 18 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 18 L C 2.263 179.100 176.870 -0.054 0.000 1.077 18 L CA 0.682 55.502 54.840 -0.034 0.000 0.747 18 L CB -0.329 41.688 42.059 -0.071 0.000 0.896 18 L HN 0.255 nan 8.230 nan 0.000 0.432 19 L N -0.998 120.185 121.223 -0.066 0.000 2.240 19 L HA -0.073 4.267 4.340 -0.000 0.000 0.211 19 L C 1.890 178.741 176.870 -0.031 0.000 1.106 19 L CA 1.195 55.997 54.840 -0.063 0.000 0.793 19 L CB -0.779 41.234 42.059 -0.076 0.000 0.927 19 L HN 0.188 nan 8.230 nan 0.000 0.446 20 L N 0.094 121.307 121.223 -0.018 0.000 2.650 20 L HA 0.052 4.392 4.340 -0.000 0.000 0.235 20 L C 0.771 177.645 176.870 0.006 0.000 1.149 20 L CA 0.116 54.954 54.840 -0.002 0.000 0.887 20 L CB -1.600 40.459 42.059 -0.001 0.000 1.021 20 L HN 0.289 nan 8.230 nan 0.000 0.441 21 N N 1.627 120.327 118.700 0.000 0.000 2.434 21 N HA -0.015 4.725 4.740 -0.000 0.000 0.268 21 N C -1.504 174.013 175.510 0.010 0.000 1.256 21 N CA -1.292 51.761 53.050 0.005 0.000 0.914 21 N CB 0.934 39.422 38.487 0.001 0.000 1.088 21 N HN 0.049 nan 8.380 nan 0.000 0.478 22 P HA -0.111 nan 4.420 nan 0.000 0.228 22 P C 0.246 177.551 177.300 0.008 0.000 1.151 22 P CA 1.121 64.236 63.100 0.025 0.000 0.770 22 P CB 0.415 32.132 31.700 0.029 0.000 0.786 23 E N -0.402 119.800 120.200 0.003 0.000 2.216 23 E HA -0.020 4.330 4.350 -0.000 0.000 0.192 23 E C 0.327 176.921 176.600 -0.010 0.000 0.988 23 E CA 0.072 56.469 56.400 -0.005 0.000 0.834 23 E CB -0.225 29.474 29.700 -0.001 0.000 0.772 23 E HN 0.302 nan 8.360 nan 0.000 0.479 24 N N 3.167 121.863 118.700 -0.007 0.000 2.438 24 N HA 0.038 4.778 4.740 -0.000 0.000 0.267 24 N C -2.169 173.329 175.510 -0.019 0.000 1.222 24 N CA -0.637 52.407 53.050 -0.010 0.000 0.930 24 N CB 0.197 38.677 38.487 -0.011 0.000 1.083 24 N HN 0.081 nan 8.380 nan 0.000 0.476 25 P HA -0.023 nan 4.420 nan 0.000 0.271 25 P C 0.101 177.368 177.300 -0.054 0.000 1.233 25 P CA -0.192 62.884 63.100 -0.041 0.000 0.795 25 P CB 0.970 32.658 31.700 -0.020 0.000 0.936 26 R N -0.209 120.228 120.500 -0.106 0.000 2.442 26 R HA 0.326 4.666 4.340 -0.000 0.000 0.291 26 R C 1.158 177.303 176.300 -0.258 0.000 1.069 26 R CA 1.060 57.033 56.100 -0.211 0.000 1.022 26 R CB -0.587 29.527 30.300 -0.310 0.000 0.976 26 R HN 0.857 nan 8.270 nan 0.000 0.443 27 G N 2.383 111.057 108.800 -0.210 0.000 2.157 27 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.239 27 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.239 27 G C 0.091 175.085 174.900 0.156 0.000 0.982 27 G CA 0.219 45.317 45.100 -0.003 0.000 0.650 27 G HN 0.639 nan 8.290 nan 0.000 0.527 28 T N 1.216 115.829 114.554 0.099 0.000 2.916 28 T HA 0.539 4.889 4.350 -0.000 0.000 0.303 28 T C -0.014 174.777 174.700 0.152 0.000 1.025 28 T CA 1.086 63.250 62.100 0.108 0.000 1.142 28 T CB 0.512 69.386 68.868 0.010 0.000 0.947 28 T HN 1.122 nan 8.240 nan 0.000 0.544 29 F N 2.088 122.030 119.950 -0.014 0.000 2.715 29 F HA 0.836 5.363 4.527 0.000 0.000 0.318 29 F C -1.956 173.827 175.800 -0.028 0.000 1.141 29 F CA -1.896 56.088 58.000 -0.028 0.000 0.950 29 F CB 0.993 39.987 39.000 -0.011 0.000 1.374 29 F HN 0.464 nan 8.300 nan 0.000 0.477 30 L N -0.279 120.942 121.223 -0.003 0.000 2.622 30 L HA 0.897 5.237 4.340 -0.000 0.000 0.258 30 L C -1.838 175.177 176.870 0.241 0.000 0.996 30 L CA -1.168 53.638 54.840 -0.058 0.000 0.858 30 L CB 1.535 43.234 42.059 -0.599 0.000 1.449 30 L HN 0.608 nan 8.230 nan 0.000 0.411 31 V N 1.185 121.330 119.914 0.385 0.000 2.555 31 V HA 0.890 5.010 4.120 -0.000 0.000 0.302 31 V C -0.100 176.129 176.094 0.226 0.000 1.038 31 V CA -0.395 62.145 62.300 0.400 0.000 0.887 31 V CB 1.568 33.769 31.823 0.630 0.000 0.991 31 V HN 1.034 nan 8.190 nan 0.000 0.434 32 R N 2.231 122.848 120.500 0.194 0.000 2.831 32 R HA 0.676 5.016 4.340 -0.000 0.000 0.266 32 R C -1.029 175.408 176.300 0.229 0.000 1.051 32 R CA -1.032 55.106 56.100 0.064 0.000 0.943 32 R CB 1.873 32.194 30.300 0.035 0.000 1.228 32 R HN 0.563 nan 8.270 nan 0.000 0.467 33 E N 0.913 121.179 120.200 0.110 0.000 2.366 33 E HA 0.091 4.441 4.350 -0.000 0.000 0.266 33 E C -0.572 176.001 176.600 -0.044 0.000 1.051 33 E CA -0.387 55.999 56.400 -0.025 0.000 0.884 33 E CB 1.329 30.997 29.700 -0.053 0.000 1.006 33 E HN 0.438 nan 8.360 nan 0.000 0.417 34 S N 1.408 117.051 115.700 -0.095 0.000 2.548 34 S HA -0.005 4.465 4.470 -0.000 0.000 0.277 34 S C 0.830 175.394 174.600 -0.061 0.000 1.315 34 S CA -0.290 57.877 58.200 -0.055 0.000 1.050 34 S CB 0.580 63.752 63.200 -0.048 0.000 0.918 34 S HN 0.466 nan 8.310 nan 0.000 0.497 35 E N 2.041 122.209 120.200 -0.052 0.000 2.076 35 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 35 E C 2.037 178.612 176.600 -0.043 0.000 0.979 35 E CA 1.492 57.864 56.400 -0.047 0.000 0.807 35 E CB -0.266 29.404 29.700 -0.049 0.000 0.761 35 E HN 0.931 nan 8.360 nan 0.000 0.454 36 T N -0.999 113.529 114.554 -0.045 0.000 2.857 36 T HA -0.039 4.311 4.350 -0.000 0.000 0.266 36 T C 1.157 175.839 174.700 -0.030 0.000 1.048 36 T CA 0.691 62.769 62.100 -0.036 0.000 1.139 36 T CB -0.098 68.748 68.868 -0.037 0.000 0.874 36 T HN -0.131 nan 8.240 nan 0.000 0.455 37 T N 2.601 117.134 114.554 -0.035 0.000 2.842 37 T HA 0.431 4.781 4.350 -0.000 0.000 0.308 37 T C -0.670 174.000 174.700 -0.050 0.000 1.041 37 T CA -0.804 61.277 62.100 -0.031 0.000 0.964 37 T CB 1.406 70.261 68.868 -0.022 0.000 0.972 37 T HN 0.270 nan 8.240 nan 0.000 0.460 38 K N 1.490 121.865 120.400 -0.041 0.000 2.322 38 K HA 0.479 4.799 4.320 -0.000 0.000 0.283 38 K C 1.315 177.884 176.600 -0.051 0.000 1.042 38 K CA 0.141 56.398 56.287 -0.049 0.000 0.958 38 K CB 0.723 33.206 32.500 -0.029 0.000 0.984 38 K HN 0.839 nan 8.250 nan 0.000 0.473 39 G N 0.940 109.692 108.800 -0.080 0.000 2.199 39 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 39 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 39 G C 0.083 174.924 174.900 -0.099 0.000 0.982 39 G CA 0.085 45.147 45.100 -0.065 0.000 0.632 39 G HN 0.818 nan 8.290 nan 0.000 0.529 40 A N -0.896 121.835 122.820 -0.149 0.000 2.322 40 A HA 0.923 5.243 4.320 -0.000 0.000 0.327 40 A C -0.491 176.907 177.584 -0.311 0.000 1.134 40 A CA -0.694 51.279 52.037 -0.107 0.000 0.831 40 A CB 1.083 20.071 19.000 -0.021 0.000 1.288 40 A HN 0.605 nan 8.150 nan 0.000 0.472 41 Y N -1.444 118.954 120.300 0.164 0.000 2.631 41 Y HA 0.606 5.156 4.550 -0.000 0.000 0.328 41 Y C 0.386 176.367 175.900 0.136 0.000 1.118 41 Y CA -0.526 57.681 58.100 0.178 0.000 1.206 41 Y CB 1.832 40.436 38.460 0.240 0.000 1.337 41 Y HN 0.795 nan 8.280 nan 0.000 0.515 42 C N 2.175 121.657 119.300 0.304 0.000 2.609 42 C HA 0.668 5.128 4.460 -0.000 0.000 0.313 42 C C -1.484 173.653 174.990 0.245 0.000 1.175 42 C CA -0.874 58.282 59.018 0.229 0.000 1.434 42 C CB 0.067 27.903 27.740 0.160 0.000 2.005 42 C HN 0.727 nan 8.230 nan 0.000 0.471 43 L N 5.491 126.854 121.223 0.234 0.000 2.255 43 L HA 0.580 4.920 4.340 -0.000 0.000 0.289 43 L C -0.055 176.955 176.870 0.234 0.000 1.046 43 L CA 0.798 55.769 54.840 0.218 0.000 0.816 43 L CB 1.168 43.306 42.059 0.132 0.000 1.197 43 L HN 0.784 nan 8.230 nan 0.000 0.427 44 S N 4.043 119.847 115.700 0.174 0.000 2.449 44 S HA 0.808 5.278 4.470 -0.000 0.000 0.310 44 S C -0.781 173.835 174.600 0.027 0.000 1.096 44 S CA -0.560 57.654 58.200 0.024 0.000 1.095 44 S CB 1.496 64.734 63.200 0.062 0.000 1.007 44 S HN 0.402 nan 8.310 nan 0.000 0.474 45 V N 2.766 122.656 119.914 -0.040 0.000 2.760 45 V HA 0.531 4.651 4.120 -0.000 0.000 0.309 45 V C 0.067 176.144 176.094 -0.028 0.000 1.077 45 V CA -1.049 61.283 62.300 0.054 0.000 0.910 45 V CB 2.165 34.078 31.823 0.150 0.000 1.008 45 V HN 0.924 nan 8.190 nan 0.000 0.424 46 S N 2.276 117.970 115.700 -0.010 0.000 2.601 46 S HA 0.697 5.167 4.470 -0.000 0.000 0.271 46 S C -0.695 173.888 174.600 -0.030 0.000 1.305 46 S CA -0.308 57.874 58.200 -0.029 0.000 1.022 46 S CB 1.865 65.055 63.200 -0.017 0.000 0.940 46 S HN 0.809 nan 8.310 nan 0.000 0.525 47 D N -0.579 119.814 120.400 -0.012 0.000 2.664 47 D HA 0.646 5.286 4.640 -0.000 0.000 0.292 47 D C -1.904 174.459 176.300 0.105 0.000 1.214 47 D CA -0.637 53.368 54.000 0.009 0.000 0.932 47 D CB 1.753 42.557 40.800 0.007 0.000 1.420 47 D HN 0.502 nan 8.370 nan 0.000 0.471 48 F N 0.793 120.709 119.950 -0.056 0.000 2.596 48 F HA 0.347 4.874 4.527 -0.000 0.000 0.311 48 F C -1.472 174.319 175.800 -0.016 0.000 1.116 48 F CA -0.686 57.293 58.000 -0.036 0.000 0.957 48 F CB 1.912 40.889 39.000 -0.039 0.000 1.250 48 F HN 0.036 nan 8.300 nan 0.000 0.444 49 D N 3.307 123.468 120.400 -0.399 0.000 2.375 49 D HA 0.215 4.855 4.640 -0.000 0.000 0.247 49 D C 0.404 176.482 176.300 -0.371 0.000 1.061 49 D CA -0.265 53.595 54.000 -0.232 0.000 0.834 49 D CB 1.738 42.419 40.800 -0.198 0.000 1.247 49 D HN 0.609 nan 8.370 nan 0.000 0.489 50 N N 2.641 121.331 118.700 -0.017 0.000 2.149 50 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 50 N C 1.408 176.898 175.510 -0.033 0.000 1.019 50 N CA 1.953 55.063 53.050 0.100 0.000 0.857 50 N CB 0.134 38.696 38.487 0.125 0.000 0.997 50 N HN 0.411 nan 8.380 nan 0.000 0.426 51 A N -0.570 122.205 122.820 -0.077 0.000 1.975 51 A HA 0.075 4.395 4.320 -0.000 0.000 0.215 51 A C 1.840 179.350 177.584 -0.125 0.000 1.170 51 A CA 0.847 52.841 52.037 -0.072 0.000 0.656 51 A CB 0.044 19.016 19.000 -0.047 0.000 0.821 51 A HN 0.118 nan 8.150 nan 0.000 0.449 52 K N -1.279 118.997 120.400 -0.208 0.000 2.367 52 K HA 0.307 4.627 4.320 -0.000 0.000 0.195 52 K C 1.101 177.516 176.600 -0.308 0.000 1.060 52 K CA 0.778 56.941 56.287 -0.206 0.000 1.022 52 K CB 0.242 32.644 32.500 -0.164 0.000 0.894 52 K HN 0.628 nan 8.250 nan 0.000 0.540 53 G N 1.725 110.154 108.800 -0.618 0.000 2.584 53 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.229 53 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.229 53 G C -0.781 173.675 174.900 -0.740 0.000 1.320 53 G CA -0.652 43.883 45.100 -0.942 0.000 0.891 53 G HN 0.062 nan 8.290 nan 0.000 0.573 54 L N 2.059 123.104 121.223 -0.298 0.000 2.615 54 L HA 0.357 4.697 4.340 -0.000 0.000 0.284 54 L C 0.896 177.720 176.870 -0.076 0.000 1.237 54 L CA 1.569 56.391 54.840 -0.029 0.000 0.905 54 L CB -0.415 41.679 42.059 0.059 0.000 1.149 54 L HN 1.182 nan 8.230 nan 0.000 0.499 55 N N 1.105 119.776 118.700 -0.048 0.000 2.823 55 N HA 0.677 5.417 4.740 -0.000 0.000 0.251 55 N C -1.769 173.703 175.510 -0.064 0.000 1.392 55 N CA -1.011 52.003 53.050 -0.060 0.000 0.864 55 N CB 1.486 39.926 38.487 -0.078 0.000 1.481 55 N HN 0.053 nan 8.380 nan 0.000 0.508 56 V N 0.441 120.297 119.914 -0.095 0.000 2.448 56 V HA 0.517 4.637 4.120 -0.000 0.000 0.295 56 V C -0.638 175.277 176.094 -0.299 0.000 1.025 56 V CA -0.763 61.422 62.300 -0.191 0.000 0.859 56 V CB 1.442 33.135 31.823 -0.217 0.000 0.988 56 V HN 0.583 nan 8.190 nan 0.000 0.431 57 K N 3.644 123.845 120.400 -0.332 0.000 2.156 57 K HA 0.531 4.851 4.320 -0.000 0.000 0.271 57 K C -0.607 175.589 176.600 -0.674 0.000 0.995 57 K CA -0.470 55.555 56.287 -0.437 0.000 0.890 57 K CB 1.021 33.325 32.500 -0.327 0.000 1.073 57 K HN 0.655 nan 8.250 nan 0.000 0.454 58 H N 2.671 121.479 119.070 -0.437 0.000 2.505 58 H HA 0.296 4.852 4.556 -0.000 0.000 0.338 58 H C -0.781 174.284 175.328 -0.439 0.000 1.057 58 H CA -0.441 55.427 56.048 -0.301 0.000 1.202 58 H CB 0.968 30.640 29.762 -0.150 0.000 1.466 58 H HN 0.415 nan 8.280 nan 0.000 0.499 59 Y N 1.109 121.460 120.300 0.086 0.000 2.350 59 Y HA 0.203 4.753 4.550 -0.000 0.000 0.338 59 Y C 0.604 176.540 175.900 0.059 0.000 0.961 59 Y CA -0.795 57.327 58.100 0.038 0.000 1.100 59 Y CB 1.734 40.171 38.460 -0.038 0.000 1.179 59 Y HN 0.379 nan 8.280 nan 0.000 0.454 60 K N 3.987 124.491 120.400 0.174 0.000 2.339 60 K HA 0.430 4.750 4.320 -0.000 0.000 0.286 60 K C -0.956 175.713 176.600 0.115 0.000 1.050 60 K CA -0.152 56.208 56.287 0.122 0.000 0.956 60 K CB 0.403 32.944 32.500 0.067 0.000 0.990 60 K HN 0.697 nan 8.250 nan 0.000 0.475 61 I N 5.704 126.366 120.570 0.152 0.000 2.307 61 I HA 0.232 4.402 4.170 -0.000 0.000 0.289 61 I C 0.181 176.369 176.117 0.119 0.000 1.021 61 I CA -0.541 60.857 61.300 0.165 0.000 1.224 61 I CB 1.174 39.347 38.000 0.288 0.000 1.376 61 I HN 0.475 nan 8.210 nan 0.000 0.470 62 R N 5.130 125.526 120.500 -0.173 0.000 2.500 62 R HA 0.478 4.818 4.340 -0.000 0.000 0.277 62 R C -0.327 175.853 176.300 -0.200 0.000 1.026 62 R CA -0.875 55.069 56.100 -0.259 0.000 1.058 62 R CB 1.515 31.485 30.300 -0.550 0.000 1.078 62 R HN 0.415 nan 8.270 nan 0.000 0.509 63 K N 3.176 123.519 120.400 -0.094 0.000 2.307 63 K HA 0.221 4.541 4.320 -0.000 0.000 0.263 63 K C -0.563 175.987 176.600 -0.083 0.000 0.973 63 K CA -0.674 55.487 56.287 -0.210 0.000 0.846 63 K CB 0.795 33.155 32.500 -0.234 0.000 1.100 63 K HN 0.249 nan 8.250 nan 0.000 0.438 64 L N 3.020 124.228 121.223 -0.025 0.000 2.472 64 L HA 0.019 4.359 4.340 -0.000 0.000 0.260 64 L C 1.548 178.400 176.870 -0.030 0.000 1.209 64 L CA 0.531 55.392 54.840 0.035 0.000 0.817 64 L CB 0.295 42.385 42.059 0.051 0.000 1.106 64 L HN 0.799 nan 8.230 nan 0.000 0.479 65 D N 0.476 120.873 120.400 -0.006 0.000 2.144 65 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 65 D C 1.897 178.186 176.300 -0.018 0.000 0.984 65 D CA 1.719 55.713 54.000 -0.011 0.000 0.834 65 D CB 0.328 41.128 40.800 0.000 0.000 0.955 65 D HN 0.720 nan 8.370 nan 0.000 0.465 66 S N -0.353 115.337 115.700 -0.017 0.000 2.419 66 S HA -0.055 4.415 4.470 -0.000 0.000 0.235 66 S C 1.842 176.428 174.600 -0.024 0.000 1.019 66 S CA 1.624 59.815 58.200 -0.016 0.000 0.982 66 S CB 0.055 63.247 63.200 -0.014 0.000 0.789 66 S HN 0.408 nan 8.310 nan 0.000 0.490 67 G N 0.024 108.789 108.800 -0.059 0.000 2.380 67 G HA2 0.019 3.979 3.960 -0.000 0.000 0.197 67 G HA3 0.019 3.979 3.960 -0.000 0.000 0.197 67 G C 0.402 175.189 174.900 -0.189 0.000 1.001 67 G CA -0.120 44.924 45.100 -0.093 0.000 0.668 67 G HN 1.016 nan 8.290 nan 0.000 0.483 68 G N -0.221 108.512 108.800 -0.112 0.000 2.634 68 G HA2 0.541 4.501 3.960 -0.000 0.000 0.255 68 G HA3 0.541 4.501 3.960 -0.000 0.000 0.255 68 G C -0.549 174.224 174.900 -0.213 0.000 1.205 68 G CA -0.274 44.805 45.100 -0.035 0.000 0.884 68 G HN 0.336 nan 8.290 nan 0.000 0.549 69 F N -0.498 119.589 119.950 0.229 0.000 2.546 69 F HA 0.621 5.148 4.527 -0.000 0.000 0.320 69 F C -0.355 175.668 175.800 0.371 0.000 1.076 69 F CA -0.507 57.633 58.000 0.234 0.000 0.928 69 F CB 2.456 41.567 39.000 0.185 0.000 1.189 69 F HN 0.638 nan 8.300 nan 0.000 0.465 70 Y N 0.080 120.615 120.300 0.393 0.000 2.521 70 Y HA 0.571 5.121 4.550 0.000 0.000 0.328 70 Y C -0.914 175.150 175.900 0.272 0.000 1.151 70 Y CA -1.301 56.993 58.100 0.325 0.000 1.054 70 Y CB 0.533 39.082 38.460 0.149 0.000 1.338 70 Y HN 0.490 nan 8.280 nan 0.000 0.453 71 I N 1.431 122.194 120.570 0.322 0.000 2.429 71 I HA 0.003 4.173 4.170 -0.000 0.000 0.247 71 I C 0.767 177.071 176.117 0.311 0.000 1.099 71 I CA 1.177 62.592 61.300 0.192 0.000 1.422 71 I CB 0.283 38.334 38.000 0.085 0.000 1.112 71 I HN 0.833 nan 8.210 nan 0.000 0.430 72 T N -2.254 112.529 114.554 0.381 0.000 2.829 72 T HA 0.235 4.585 4.350 -0.000 0.000 0.280 72 T C 0.962 175.825 174.700 0.271 0.000 0.999 72 T CA -0.275 62.011 62.100 0.310 0.000 0.983 72 T CB 1.801 70.775 68.868 0.178 0.000 0.968 72 T HN 0.210 nan 8.240 nan 0.000 0.446 73 S N 2.679 118.397 115.700 0.030 0.000 2.440 73 S HA -0.170 4.300 4.470 -0.000 0.000 0.238 73 S C 1.852 176.324 174.600 -0.212 0.000 1.010 73 S CA 0.373 58.346 58.200 -0.380 0.000 0.972 73 S CB -0.579 62.372 63.200 -0.416 0.000 0.774 73 S HN 0.803 nan 8.310 nan 0.000 0.501 74 R N 1.239 121.681 120.500 -0.096 0.000 2.170 74 R HA 0.004 4.344 4.340 -0.000 0.000 0.242 74 R C 0.055 176.260 176.300 -0.159 0.000 1.145 74 R CA 1.388 57.431 56.100 -0.096 0.000 0.984 74 R CB -0.323 29.954 30.300 -0.039 0.000 0.869 74 R HN 0.383 nan 8.270 nan 0.000 0.455 75 T N 0.765 115.209 114.554 -0.183 0.000 3.078 75 T HA 0.262 4.612 4.350 -0.000 0.000 0.328 75 T C -0.962 173.396 174.700 -0.570 0.000 0.987 75 T CA -0.665 61.175 62.100 -0.434 0.000 1.049 75 T CB 1.780 70.409 68.868 -0.398 0.000 1.011 75 T HN 0.017 nan 8.240 nan 0.000 0.463 76 Q N 2.071 121.490 119.800 -0.635 0.000 2.257 76 Q HA 0.757 5.097 4.340 -0.000 0.000 0.262 76 Q C -1.164 174.425 176.000 -0.685 0.000 0.997 76 Q CA -0.850 54.698 55.803 -0.424 0.000 0.873 76 Q CB 2.019 30.651 28.738 -0.177 0.000 1.312 76 Q HN 0.536 nan 8.270 nan 0.000 0.450 77 F N -0.682 119.320 119.950 0.087 0.000 2.588 77 F HA 0.217 4.744 4.527 -0.000 0.000 0.314 77 F C 0.961 176.871 175.800 0.185 0.000 1.069 77 F CA -0.825 57.220 58.000 0.074 0.000 0.931 77 F CB 1.885 40.909 39.000 0.040 0.000 1.260 77 F HN 0.611 nan 8.300 nan 0.000 0.465 78 S N -0.763 115.124 115.700 0.312 0.000 2.528 78 S HA 0.185 4.655 4.470 -0.000 0.000 0.219 78 S C 0.279 175.082 174.600 0.339 0.000 0.985 78 S CA 0.477 58.839 58.200 0.270 0.000 0.914 78 S CB -0.392 62.901 63.200 0.154 0.000 0.776 78 S HN 0.667 nan 8.310 nan 0.000 0.526 79 S N -0.569 115.286 115.700 0.260 0.000 2.570 79 S HA 0.582 5.052 4.470 -0.000 0.000 0.270 79 S C 0.243 174.678 174.600 -0.275 0.000 1.149 79 S CA -0.962 57.256 58.200 0.029 0.000 0.837 79 S CB 0.669 63.885 63.200 0.027 0.000 1.124 79 S HN 0.100 nan 8.310 nan 0.000 0.465 80 L N 1.326 122.184 121.223 -0.609 0.000 2.141 80 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 80 L C 2.834 179.524 176.870 -0.300 0.000 1.094 80 L CA 1.201 55.700 54.840 -0.568 0.000 0.763 80 L CB -0.507 41.228 42.059 -0.539 0.000 0.908 80 L HN 0.771 nan 8.230 nan 0.000 0.437 81 Q N 0.107 119.873 119.800 -0.056 0.000 2.170 81 Q HA -0.291 4.049 4.340 -0.000 0.000 0.203 81 Q C 1.910 177.836 176.000 -0.124 0.000 0.976 81 Q CA 1.521 57.347 55.803 0.039 0.000 0.858 81 Q CB -0.545 28.327 28.738 0.224 0.000 0.907 81 Q HN 0.622 nan 8.270 nan 0.000 0.433 82 Q N 0.715 120.437 119.800 -0.129 0.000 2.137 82 Q HA -0.024 4.316 4.340 -0.000 0.000 0.198 82 Q C 2.252 178.004 176.000 -0.415 0.000 0.960 82 Q CA 0.471 56.204 55.803 -0.116 0.000 0.847 82 Q CB 0.051 28.819 28.738 0.050 0.000 0.915 82 Q HN 0.452 nan 8.270 nan 0.000 0.448 83 L N 0.145 120.910 121.223 -0.764 0.000 2.017 83 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 83 L C 2.159 178.634 176.870 -0.658 0.000 1.073 83 L CA 1.106 55.174 54.840 -1.286 0.000 0.745 83 L CB -0.235 41.303 42.059 -0.869 0.000 0.894 83 L HN 0.096 nan 8.230 nan 0.000 0.432 84 V N 0.226 119.805 119.914 -0.559 0.000 2.307 84 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 84 V C 2.829 178.682 176.094 -0.403 0.000 1.045 84 V CA 1.721 63.667 62.300 -0.590 0.000 1.024 84 V CB -0.984 30.244 31.823 -0.992 0.000 0.651 84 V HN 0.615 nan 8.190 nan 0.000 0.449 85 A N -1.146 121.505 122.820 -0.283 0.000 1.933 85 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 85 A C 2.143 179.663 177.584 -0.108 0.000 1.175 85 A CA 2.156 54.106 52.037 -0.145 0.000 0.628 85 A CB -0.753 18.211 19.000 -0.060 0.000 0.814 85 A HN 0.671 nan 8.150 nan 0.000 0.444 86 Y N -1.060 119.077 120.300 -0.272 0.000 2.133 86 Y HA -0.221 4.329 4.550 -0.000 0.000 0.287 86 Y C 1.982 177.746 175.900 -0.226 0.000 1.134 86 Y CA 1.991 59.963 58.100 -0.213 0.000 1.133 86 Y CB -0.364 37.890 38.460 -0.343 0.000 0.987 86 Y HN 0.351 nan 8.280 nan 0.000 0.502 87 Y N -0.279 119.973 120.300 -0.080 0.000 2.583 87 Y HA -0.050 4.500 4.550 -0.000 0.000 0.293 87 Y C 2.517 178.252 175.900 -0.275 0.000 1.157 87 Y CA 0.964 58.953 58.100 -0.185 0.000 1.315 87 Y CB -0.564 37.768 38.460 -0.212 0.000 1.021 87 Y HN 0.092 nan 8.280 nan 0.000 0.536 88 S N -0.597 114.990 115.700 -0.188 0.000 2.453 88 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 88 S C 1.825 176.318 174.600 -0.179 0.000 1.005 88 S CA 0.966 59.060 58.200 -0.177 0.000 0.949 88 S CB 0.041 63.151 63.200 -0.151 0.000 0.774 88 S HN 0.348 nan 8.310 nan 0.000 0.510 89 K N 0.109 120.347 120.400 -0.270 0.000 2.399 89 K HA 0.209 4.529 4.320 -0.000 0.000 0.196 89 K C -0.211 176.004 176.600 -0.641 0.000 1.103 89 K CA 0.407 56.431 56.287 -0.439 0.000 0.986 89 K CB 0.506 32.682 32.500 -0.540 0.000 0.952 89 K HN 0.406 nan 8.250 nan 0.000 0.541 90 H N -0.806 118.044 119.070 -0.367 0.000 2.840 90 H HA 0.310 4.866 4.556 -0.000 0.000 0.340 90 H C 0.288 175.528 175.328 -0.146 0.000 1.004 90 H CA -0.264 55.579 56.048 -0.343 0.000 1.288 90 H CB 2.228 31.597 29.762 -0.654 0.000 1.607 90 H HN -0.051 nan 8.280 nan 0.000 0.522 91 A N 2.379 125.217 122.820 0.029 0.000 1.929 91 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 91 A C 0.988 178.680 177.584 0.180 0.000 1.176 91 A CA 1.107 53.184 52.037 0.067 0.000 0.628 91 A CB -0.343 18.643 19.000 -0.023 0.000 0.816 91 A HN 0.866 nan 8.150 nan 0.000 0.444 92 D N -1.724 118.778 120.400 0.170 0.000 2.813 92 D HA -0.073 4.567 4.640 -0.000 0.000 0.218 92 D C 0.978 177.400 176.300 0.203 0.000 1.240 92 D CA 1.955 56.081 54.000 0.209 0.000 0.644 92 D CB -1.354 39.626 40.800 0.299 0.000 0.966 92 D HN 1.190 nan 8.370 nan 0.000 0.398 93 G N -1.203 107.658 108.800 0.101 0.000 2.339 93 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.209 93 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.209 93 G C 0.155 175.050 174.900 -0.009 0.000 1.015 93 G CA -0.052 45.084 45.100 0.059 0.000 0.635 93 G HN 0.453 nan 8.290 nan 0.000 0.499 94 L N 2.085 123.233 121.223 -0.125 0.000 2.464 94 L HA 0.362 4.702 4.340 -0.000 0.000 0.264 94 L C 2.657 179.528 176.870 0.002 0.000 1.199 94 L CA 0.250 54.937 54.840 -0.254 0.000 0.818 94 L CB 0.697 42.460 42.059 -0.493 0.000 1.102 94 L HN 0.739 nan 8.230 nan 0.000 0.473 95 C N -0.078 119.313 119.300 0.151 0.000 2.403 95 C HA -0.042 4.418 4.460 -0.000 0.000 0.279 95 C C 0.958 176.058 174.990 0.184 0.000 1.269 95 C CA 0.533 59.658 59.018 0.178 0.000 1.774 95 C CB -1.490 26.380 27.740 0.217 0.000 1.993 95 C HN 0.842 nan 8.230 nan 0.000 0.496 96 H N -1.492 117.593 119.070 0.025 0.000 3.060 96 H HA 0.421 4.977 4.556 -0.000 0.000 0.330 96 H C -0.451 174.862 175.328 -0.026 0.000 1.305 96 H CA -0.623 55.432 56.048 0.012 0.000 1.209 96 H CB 0.747 30.529 29.762 0.034 0.000 1.913 96 H HN 0.292 nan 8.280 nan 0.000 0.534 97 R N 3.146 123.602 120.500 -0.073 0.000 2.694 97 R HA 0.178 4.518 4.340 -0.000 0.000 0.268 97 R C -0.789 175.567 176.300 0.093 0.000 1.061 97 R CA -0.263 55.814 56.100 -0.039 0.000 1.133 97 R CB 0.304 30.506 30.300 -0.164 0.000 1.020 97 R HN 0.566 nan 8.270 nan 0.000 0.475 98 L N 4.459 125.648 121.223 -0.056 0.000 2.313 98 L HA 0.142 4.482 4.340 -0.000 0.000 0.282 98 L C 1.501 178.396 176.870 0.041 0.000 1.092 98 L CA -0.274 54.489 54.840 -0.127 0.000 0.831 98 L CB 1.300 42.951 42.059 -0.679 0.000 1.159 98 L HN 0.917 nan 8.230 nan 0.000 0.442 99 T N -0.693 113.984 114.554 0.205 0.000 3.499 99 T HA 0.094 4.444 4.350 -0.000 0.000 0.227 99 T C 0.814 175.662 174.700 0.246 0.000 0.946 99 T CA -0.273 61.937 62.100 0.184 0.000 1.368 99 T CB 0.084 69.044 68.868 0.154 0.000 1.227 99 T HN 0.393 nan 8.240 nan 0.000 0.398 100 N N 1.315 120.144 118.700 0.215 0.000 2.529 100 N HA 0.422 5.162 4.740 -0.000 0.000 0.278 100 N C -0.924 174.591 175.510 0.009 0.000 1.146 100 N CA -0.171 52.958 53.050 0.131 0.000 0.980 100 N CB 1.781 40.303 38.487 0.058 0.000 1.124 100 N HN 0.163 nan 8.380 nan 0.000 0.458 101 V N 2.162 122.022 119.914 -0.090 0.000 2.583 101 V HA 0.007 4.127 4.120 -0.000 0.000 0.287 101 V C 0.724 176.712 176.094 -0.176 0.000 1.051 101 V CA -0.671 61.428 62.300 -0.337 0.000 1.010 101 V CB 1.236 33.004 31.823 -0.091 0.000 0.988 101 V HN 0.737 nan 8.190 nan 0.000 0.478 102 C N 8.538 127.700 119.300 -0.230 0.000 2.648 102 C HA 0.271 4.731 4.460 -0.000 0.000 0.419 102 C C -1.856 173.193 174.990 0.099 0.000 1.352 102 C CA -1.211 57.739 59.018 -0.113 0.000 1.816 102 C CB -0.144 27.407 27.740 -0.315 0.000 2.598 102 C HN 0.751 nan 8.230 nan 0.000 0.598 103 P HA 0.279 nan 4.420 nan 0.000 0.269 103 P C 0.216 177.624 177.300 0.180 0.000 1.209 103 P CA 1.071 64.236 63.100 0.108 0.000 0.776 103 P CB 0.396 32.126 31.700 0.050 0.000 0.876 104 T N 0.000 114.631 114.554 0.129 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 104 T CA 0.000 62.145 62.100 0.075 0.000 1.349 104 T CB 0.000 68.902 68.868 0.057 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658