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 2wgm_1_o DATA FIRST_RESID 1 DATA SEQUENCE MDMLFAKTVV LAASAVGAGT AMIAGIGPGV GQGYAAGKAV ESVARQPEAK DATA SEQUENCE GDIISTMVLG QAVAESTGIY SLVIALILLY ANPFVGLLG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.281 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.126 0.000 0.988 1 M CB 0.000 32.474 32.600 -0.210 0.000 1.302 2 D N 2.880 123.299 120.400 0.032 0.000 2.340 2 D HA 0.364 5.004 4.640 -0.000 0.000 0.251 2 D C 0.712 177.066 176.300 0.090 0.000 1.080 2 D CA -0.703 53.335 54.000 0.064 0.000 0.971 2 D CB 0.935 41.785 40.800 0.082 0.000 1.137 2 D HN 0.696 nan 8.370 nan 0.000 0.475 3 M N 0.931 120.573 119.600 0.069 0.000 2.229 3 M HA 0.029 4.509 4.480 -0.000 0.000 0.264 3 M C 1.325 177.676 176.300 0.086 0.000 1.063 3 M CA 1.136 56.476 55.300 0.066 0.000 1.114 3 M CB -0.661 31.966 32.600 0.046 0.000 1.387 3 M HN 0.600 nan 8.290 nan 0.000 0.420 4 L N -0.619 120.657 121.223 0.089 0.000 2.056 4 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 4 L C 2.120 179.051 176.870 0.102 0.000 1.078 4 L CA 1.829 56.711 54.840 0.070 0.000 0.749 4 L CB -1.117 40.966 42.059 0.040 0.000 0.901 4 L HN 0.429 nan 8.230 nan 0.000 0.433 5 F N -0.270 119.680 119.950 0.000 0.000 2.134 5 F HA -0.219 4.308 4.527 0.000 0.000 0.299 5 F C 2.326 178.123 175.800 -0.005 0.000 1.097 5 F CA 1.229 59.227 58.000 -0.003 0.000 1.264 5 F CB -0.062 38.936 39.000 -0.004 0.000 1.001 5 F HN 0.199 nan 8.300 nan 0.000 0.479 6 A N 0.193 123.180 122.820 0.278 0.000 1.877 6 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 6 A C 2.127 179.783 177.584 0.119 0.000 1.186 6 A CA 1.826 53.955 52.037 0.153 0.000 0.620 6 A CB -0.631 18.415 19.000 0.077 0.000 0.822 6 A HN 0.387 nan 8.150 nan 0.000 0.443 7 K N -0.972 119.487 120.400 0.098 0.000 2.097 7 K HA -0.085 4.234 4.320 -0.000 0.000 0.206 7 K C 2.103 178.737 176.600 0.057 0.000 1.049 7 K CA 1.629 57.958 56.287 0.071 0.000 0.933 7 K CB -0.353 32.180 32.500 0.055 0.000 0.717 7 K HN 0.468 nan 8.250 nan 0.000 0.442 8 T N 0.941 115.525 114.554 0.050 0.000 2.708 8 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 8 T C 1.967 176.678 174.700 0.019 0.000 1.037 8 T CA 1.668 63.768 62.100 0.000 0.000 1.146 8 T CB -0.157 68.654 68.868 -0.095 0.000 0.865 8 T HN 0.231 nan 8.240 nan 0.000 0.435 9 V N -0.131 119.829 119.914 0.078 0.000 2.788 9 V HA 0.060 4.180 4.120 -0.000 0.000 0.251 9 V C 2.273 178.381 176.094 0.023 0.000 1.068 9 V CA 0.888 63.228 62.300 0.066 0.000 1.090 9 V CB -0.719 31.184 31.823 0.133 0.000 0.710 9 V HN 0.288 nan 8.190 nan 0.000 0.467 10 V N 0.347 120.275 119.914 0.023 0.000 2.358 10 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 10 V C 2.567 178.681 176.094 0.032 0.000 1.047 10 V CA 2.495 64.788 62.300 -0.012 0.000 1.035 10 V CB -0.304 31.531 31.823 0.019 0.000 0.658 10 V HN 0.540 nan 8.190 nan 0.000 0.452 11 L N -0.439 120.812 121.223 0.047 0.000 2.109 11 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 11 L C 2.684 179.566 176.870 0.021 0.000 1.086 11 L CA 1.275 56.143 54.840 0.046 0.000 0.760 11 L CB -0.742 41.335 42.059 0.029 0.000 0.910 11 L HN 0.343 nan 8.230 nan 0.000 0.437 12 A N 0.282 123.106 122.820 0.007 0.000 1.902 12 A HA -0.178 4.141 4.320 -0.000 0.000 0.217 12 A C 2.508 180.092 177.584 -0.001 0.000 1.181 12 A CA 1.753 53.788 52.037 -0.003 0.000 0.623 12 A CB -0.667 18.328 19.000 -0.009 0.000 0.818 12 A HN 0.387 nan 8.150 nan 0.000 0.443 13 A N -0.833 121.984 122.820 -0.005 0.000 1.969 13 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 13 A C 2.385 179.975 177.584 0.011 0.000 1.169 13 A CA 1.910 53.938 52.037 -0.015 0.000 0.635 13 A CB -0.648 18.317 19.000 -0.058 0.000 0.810 13 A HN 0.436 nan 8.150 nan 0.000 0.445 14 S N -0.323 115.402 115.700 0.041 0.000 2.387 14 S HA 0.057 4.527 4.470 -0.000 0.000 0.226 14 S C 2.292 176.916 174.600 0.041 0.000 1.026 14 S CA 0.931 59.182 58.200 0.086 0.000 0.972 14 S CB -0.327 62.953 63.200 0.133 0.000 0.814 14 S HN 0.772 nan 8.310 nan 0.000 0.477 15 A N 1.166 123.995 122.820 0.015 0.000 1.877 15 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 15 A C 2.308 179.893 177.584 0.003 0.000 1.186 15 A CA 1.480 53.515 52.037 -0.003 0.000 0.620 15 A CB -0.900 18.093 19.000 -0.013 0.000 0.822 15 A HN 0.338 nan 8.150 nan 0.000 0.443 16 V N -0.085 119.833 119.914 0.006 0.000 2.343 16 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 16 V C 2.816 178.919 176.094 0.015 0.000 1.051 16 V CA 1.950 64.254 62.300 0.007 0.000 1.036 16 V CB -1.417 30.408 31.823 0.003 0.000 0.654 16 V HN 0.617 nan 8.190 nan 0.000 0.451 17 G N -0.489 108.327 108.800 0.025 0.000 2.418 17 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 17 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 17 G C 1.746 176.669 174.900 0.039 0.000 1.158 17 G CA 1.067 46.191 45.100 0.039 0.000 0.771 17 G HN 0.605 nan 8.290 nan 0.000 0.545 18 A N 0.821 123.661 122.820 0.033 0.000 1.898 18 A HA 0.221 4.541 4.320 -0.000 0.000 0.216 18 A C 2.711 180.308 177.584 0.021 0.000 1.181 18 A CA 1.953 54.006 52.037 0.026 0.000 0.620 18 A CB -1.021 17.985 19.000 0.010 0.000 0.819 18 A HN 0.499 nan 8.150 nan 0.000 0.442 19 G N -1.057 107.751 108.800 0.014 0.000 2.422 19 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.218 19 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.218 19 G C 1.550 176.459 174.900 0.016 0.000 1.146 19 G CA 1.658 46.765 45.100 0.012 0.000 0.769 19 G HN 0.427 nan 8.290 nan 0.000 0.547 20 T N 1.562 116.127 114.554 0.018 0.000 2.777 20 T HA 0.066 4.415 4.350 -0.000 0.000 0.266 20 T C 2.810 177.525 174.700 0.025 0.000 1.040 20 T CA 1.325 63.437 62.100 0.019 0.000 1.141 20 T CB -0.316 68.564 68.868 0.019 0.000 0.868 20 T HN 0.363 nan 8.240 nan 0.000 0.444 21 A N 1.813 124.652 122.820 0.031 0.000 1.972 21 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 21 A C 2.149 179.754 177.584 0.035 0.000 1.169 21 A CA 1.216 53.275 52.037 0.038 0.000 0.635 21 A CB -0.529 18.499 19.000 0.046 0.000 0.810 21 A HN 0.318 nan 8.150 nan 0.000 0.446 22 M N -0.341 119.277 119.600 0.029 0.000 2.549 22 M HA 0.070 4.550 4.480 -0.000 0.000 0.260 22 M C 1.719 178.030 176.300 0.019 0.000 1.076 22 M CA 0.583 55.897 55.300 0.024 0.000 1.090 22 M CB -1.180 31.432 32.600 0.021 0.000 1.418 22 M HN 0.432 nan 8.290 nan 0.000 0.486 23 I N 0.281 120.863 120.570 0.019 0.000 2.530 23 I HA -0.239 3.931 4.170 -0.000 0.000 0.257 23 I C 2.380 178.506 176.117 0.015 0.000 1.179 23 I CA 0.832 62.142 61.300 0.016 0.000 1.440 23 I CB -0.564 37.446 38.000 0.015 0.000 1.087 23 I HN 0.212 nan 8.210 nan 0.000 0.440 24 A N 1.038 123.870 122.820 0.020 0.000 2.070 24 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 24 A C 2.405 179.993 177.584 0.007 0.000 1.159 24 A CA 1.577 53.625 52.037 0.018 0.000 0.656 24 A CB -1.180 17.838 19.000 0.030 0.000 0.800 24 A HN 0.472 nan 8.150 nan 0.000 0.453 25 G N 0.108 108.912 108.800 0.007 0.000 2.501 25 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.220 25 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.220 25 G C 1.382 176.283 174.900 0.001 0.000 1.114 25 G CA 0.964 46.064 45.100 0.000 0.000 0.757 25 G HN 0.535 nan 8.290 nan 0.000 0.559 26 I N 1.211 121.783 120.570 0.004 0.000 2.194 26 I HA -0.173 3.997 4.170 -0.000 0.000 0.246 26 I C 3.049 179.168 176.117 0.002 0.000 1.093 26 I CA 1.124 62.427 61.300 0.004 0.000 1.355 26 I CB -0.483 37.521 38.000 0.005 0.000 1.046 26 I HN 0.254 nan 8.210 nan 0.000 0.413 27 G N 1.593 110.392 108.800 -0.001 0.000 2.484 27 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.215 27 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.215 27 G C -0.570 174.327 174.900 -0.005 0.000 1.219 27 G CA 0.774 45.871 45.100 -0.004 0.000 0.791 27 G HN 0.300 nan 8.290 nan 0.000 0.550 28 P HA -0.034 nan 4.420 nan 0.000 0.218 28 P C 2.063 179.364 177.300 0.002 0.000 1.148 28 P CA 1.644 64.737 63.100 -0.012 0.000 0.822 28 P CB -0.410 31.273 31.700 -0.028 0.000 0.784 29 G N -0.288 108.514 108.800 0.003 0.000 2.421 29 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 29 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 29 G C 1.611 176.524 174.900 0.022 0.000 1.171 29 G CA 0.767 45.873 45.100 0.010 0.000 0.775 29 G HN 0.148 nan 8.290 nan 0.000 0.543 30 V N 1.507 121.434 119.914 0.021 0.000 2.237 30 V HA -0.053 4.067 4.120 -0.000 0.000 0.245 30 V C 3.159 179.288 176.094 0.057 0.000 1.046 30 V CA 2.149 64.469 62.300 0.033 0.000 1.007 30 V CB -1.177 30.656 31.823 0.016 0.000 0.638 30 V HN 0.433 nan 8.190 nan 0.000 0.445 31 G N -1.161 107.663 108.800 0.041 0.000 2.421 31 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 31 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 31 G C 1.508 176.471 174.900 0.104 0.000 1.171 31 G CA 0.797 45.933 45.100 0.060 0.000 0.775 31 G HN 0.560 nan 8.290 nan 0.000 0.543 32 Q N 0.009 119.846 119.800 0.062 0.000 2.167 32 Q HA 0.022 4.362 4.340 -0.000 0.000 0.202 32 Q C 2.800 178.832 176.000 0.053 0.000 0.970 32 Q CA 0.849 56.682 55.803 0.051 0.000 0.855 32 Q CB -0.248 28.503 28.738 0.022 0.000 0.911 32 Q HN 0.459 nan 8.270 nan 0.000 0.438 33 G N 0.137 108.973 108.800 0.060 0.000 2.402 33 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.216 33 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.216 33 G C 1.169 176.103 174.900 0.057 0.000 1.162 33 G CA 0.672 45.801 45.100 0.047 0.000 0.777 33 G HN 0.382 nan 8.290 nan 0.000 0.539 34 Y N 2.016 122.313 120.300 -0.005 0.000 2.128 34 Y HA -0.039 4.511 4.550 -0.000 0.000 0.284 34 Y C 2.914 178.811 175.900 -0.004 0.000 1.154 34 Y CA 1.657 59.755 58.100 -0.004 0.000 1.149 34 Y CB -0.389 38.069 38.460 -0.004 0.000 0.976 34 Y HN 0.241 nan 8.280 nan 0.000 0.505 35 A N 0.532 123.383 122.820 0.052 0.000 1.933 35 A HA -0.135 4.184 4.320 -0.000 0.000 0.218 35 A C 2.402 179.924 177.584 -0.102 0.000 1.175 35 A CA 1.884 53.904 52.037 -0.030 0.000 0.628 35 A CB -1.492 17.541 19.000 0.055 0.000 0.814 35 A HN 0.643 nan 8.150 nan 0.000 0.444 36 A N -0.495 122.284 122.820 -0.069 0.000 1.902 36 A HA 0.139 4.459 4.320 -0.000 0.000 0.217 36 A C 2.400 179.922 177.584 -0.103 0.000 1.181 36 A CA 1.858 53.856 52.037 -0.065 0.000 0.623 36 A CB -1.327 17.652 19.000 -0.035 0.000 0.818 36 A HN 0.713 nan 8.150 nan 0.000 0.443 37 G N -0.221 108.487 108.800 -0.153 0.000 2.418 37 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 37 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 37 G C 1.573 176.349 174.900 -0.207 0.000 1.158 37 G CA 1.003 46.000 45.100 -0.172 0.000 0.771 37 G HN 0.411 nan 8.290 nan 0.000 0.545 38 K N 0.985 121.201 120.400 -0.307 0.000 2.148 38 K HA 0.126 4.446 4.320 -0.000 0.000 0.204 38 K C 2.783 179.305 176.600 -0.131 0.000 1.050 38 K CA 1.034 57.174 56.287 -0.245 0.000 0.942 38 K CB -0.623 31.697 32.500 -0.299 0.000 0.724 38 K HN 0.276 nan 8.250 nan 0.000 0.446 39 A N 1.134 123.889 122.820 -0.109 0.000 1.930 39 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 39 A C 2.502 180.052 177.584 -0.056 0.000 1.175 39 A CA 1.279 53.277 52.037 -0.066 0.000 0.627 39 A CB -0.581 18.389 19.000 -0.051 0.000 0.815 39 A HN 0.041 nan 8.150 nan 0.000 0.443 40 V N 0.094 119.970 119.914 -0.064 0.000 2.295 40 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 40 V C 2.535 178.601 176.094 -0.047 0.000 1.049 40 V CA 2.326 64.596 62.300 -0.050 0.000 1.024 40 V CB -0.642 31.151 31.823 -0.050 0.000 0.648 40 V HN 0.797 nan 8.190 nan 0.000 0.447 41 E N -0.323 119.841 120.200 -0.059 0.000 2.153 41 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 41 E C 2.238 178.814 176.600 -0.039 0.000 0.988 41 E CA 1.455 57.825 56.400 -0.050 0.000 0.811 41 E CB -0.010 29.652 29.700 -0.063 0.000 0.746 41 E HN 0.569 nan 8.360 nan 0.000 0.466 42 S N -0.241 115.434 115.700 -0.042 0.000 2.425 42 S HA -0.080 4.390 4.470 -0.000 0.000 0.225 42 S C 2.005 176.591 174.600 -0.023 0.000 1.024 42 S CA 0.835 59.016 58.200 -0.030 0.000 0.951 42 S CB 0.336 63.517 63.200 -0.032 0.000 0.796 42 S HN 0.417 nan 8.310 nan 0.000 0.498 43 V N 0.231 120.131 119.914 -0.025 0.000 2.667 43 V HA 0.146 4.266 4.120 -0.000 0.000 0.252 43 V C 2.195 178.279 176.094 -0.017 0.000 1.065 43 V CA 1.200 63.489 62.300 -0.019 0.000 1.083 43 V CB -1.284 30.528 31.823 -0.019 0.000 0.692 43 V HN 0.362 nan 8.190 nan 0.000 0.468 44 A N 0.825 123.634 122.820 -0.019 0.000 1.898 44 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 44 A C 2.461 180.038 177.584 -0.013 0.000 1.181 44 A CA 1.763 53.791 52.037 -0.016 0.000 0.620 44 A CB -0.504 18.486 19.000 -0.018 0.000 0.819 44 A HN 0.524 nan 8.150 nan 0.000 0.442 45 R N -0.894 119.598 120.500 -0.014 0.000 2.153 45 R HA 0.038 4.378 4.340 -0.000 0.000 0.218 45 R C 0.030 176.325 176.300 -0.010 0.000 1.072 45 R CA 0.937 57.030 56.100 -0.011 0.000 0.990 45 R CB 0.059 30.352 30.300 -0.012 0.000 0.889 45 R HN 0.590 nan 8.270 nan 0.000 0.452 46 Q N -0.571 119.222 119.800 -0.010 0.000 3.484 46 Q HA 0.188 4.528 4.340 -0.000 0.000 0.255 46 Q C -2.338 173.656 176.000 -0.009 0.000 0.909 46 Q CA -1.465 54.332 55.803 -0.009 0.000 0.774 46 Q CB 1.902 30.636 28.738 -0.008 0.000 1.431 46 Q HN -0.022 nan 8.270 nan 0.000 0.423 47 P HA -0.246 nan 4.420 nan 0.000 0.217 47 P C 0.721 178.017 177.300 -0.007 0.000 1.148 47 P CA 1.509 64.604 63.100 -0.008 0.000 0.828 47 P CB 0.370 32.066 31.700 -0.007 0.000 0.783 48 E N 0.275 120.472 120.200 -0.006 0.000 2.150 48 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 48 E C 1.693 178.290 176.600 -0.005 0.000 0.985 48 E CA 1.271 57.668 56.400 -0.005 0.000 0.814 48 E CB -1.541 28.157 29.700 -0.004 0.000 0.752 48 E HN 0.167 nan 8.360 nan 0.000 0.466 49 A N 0.952 123.769 122.820 -0.006 0.000 2.359 49 A HA 0.087 4.407 4.320 -0.000 0.000 0.240 49 A C 1.741 179.321 177.584 -0.007 0.000 1.306 49 A CA 0.260 52.294 52.037 -0.006 0.000 0.898 49 A CB -0.565 18.431 19.000 -0.006 0.000 0.956 49 A HN 0.163 nan 8.150 nan 0.000 0.497 50 K N 0.118 120.513 120.400 -0.008 0.000 2.063 50 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 50 K C 1.990 178.585 176.600 -0.008 0.000 1.048 50 K CA 1.571 57.853 56.287 -0.009 0.000 0.928 50 K CB -0.432 32.062 32.500 -0.008 0.000 0.713 50 K HN 0.419 nan 8.250 nan 0.000 0.442 51 G N 1.076 109.873 108.800 -0.006 0.000 2.459 51 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 51 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 51 G C 1.081 175.978 174.900 -0.005 0.000 1.183 51 G CA 1.232 46.329 45.100 -0.005 0.000 0.776 51 G HN 0.335 nan 8.290 nan 0.000 0.552 52 D N 0.342 120.739 120.400 -0.004 0.000 2.178 52 D HA -0.029 4.611 4.640 -0.000 0.000 0.202 52 D C 2.551 178.848 176.300 -0.005 0.000 0.974 52 D CA 0.317 54.315 54.000 -0.003 0.000 0.841 52 D CB -0.116 40.682 40.800 -0.003 0.000 0.953 52 D HN 0.371 nan 8.370 nan 0.000 0.478 53 I N 0.451 121.016 120.570 -0.007 0.000 2.179 53 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 53 I C 2.319 178.429 176.117 -0.011 0.000 1.088 53 I CA 0.845 62.139 61.300 -0.011 0.000 1.357 53 I CB -0.025 37.966 38.000 -0.015 0.000 1.051 53 I HN -0.040 nan 8.210 nan 0.000 0.409 54 I N 0.084 120.648 120.570 -0.010 0.000 2.406 54 I HA -0.219 3.950 4.170 -0.000 0.000 0.249 54 I C 2.719 178.832 176.117 -0.007 0.000 1.122 54 I CA 1.329 62.623 61.300 -0.010 0.000 1.431 54 I CB -0.226 37.769 38.000 -0.009 0.000 1.087 54 I HN 0.298 nan 8.210 nan 0.000 0.424 55 S N -0.274 115.423 115.700 -0.005 0.000 2.387 55 S HA -0.141 4.329 4.470 -0.000 0.000 0.226 55 S C 1.958 176.557 174.600 -0.001 0.000 1.026 55 S CA 1.591 59.789 58.200 -0.003 0.000 0.972 55 S CB -0.708 62.491 63.200 -0.002 0.000 0.814 55 S HN 0.317 nan 8.310 nan 0.000 0.477 56 T N 2.232 116.785 114.554 -0.001 0.000 2.821 56 T HA 0.068 4.418 4.350 -0.000 0.000 0.267 56 T C 1.716 176.418 174.700 0.002 0.000 1.046 56 T CA 1.429 63.530 62.100 0.002 0.000 1.139 56 T CB -0.384 68.485 68.868 0.002 0.000 0.871 56 T HN 0.460 nan 8.240 nan 0.000 0.454 57 M N 0.867 120.466 119.600 -0.002 0.000 2.117 57 M HA -0.093 4.387 4.480 -0.000 0.000 0.262 57 M C 2.103 178.403 176.300 -0.000 0.000 1.065 57 M CA 1.547 56.845 55.300 -0.003 0.000 1.114 57 M CB -0.227 32.366 32.600 -0.012 0.000 1.361 57 M HN 0.081 nan 8.290 nan 0.000 0.408 58 V N 0.770 120.682 119.914 -0.002 0.000 2.358 58 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 58 V C 2.402 178.495 176.094 -0.001 0.000 1.047 58 V CA 1.510 63.808 62.300 -0.002 0.000 1.035 58 V CB -0.658 31.163 31.823 -0.004 0.000 0.658 58 V HN 0.559 nan 8.190 nan 0.000 0.452 59 L N 0.376 121.599 121.223 0.001 0.000 1.994 59 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 59 L C 2.421 179.294 176.870 0.004 0.000 1.071 59 L CA 2.290 57.131 54.840 0.002 0.000 0.745 59 L CB -0.965 41.096 42.059 0.004 0.000 0.892 59 L HN 0.449 nan 8.230 nan 0.000 0.431 60 G N -1.352 107.453 108.800 0.008 0.000 2.432 60 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 60 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 60 G C 1.407 176.314 174.900 0.011 0.000 1.135 60 G CA 0.385 45.493 45.100 0.013 0.000 0.767 60 G HN 0.476 nan 8.290 nan 0.000 0.550 61 Q N 0.005 119.810 119.800 0.008 0.000 2.123 61 Q HA 0.088 4.428 4.340 -0.000 0.000 0.199 61 Q C 3.025 179.020 176.000 -0.009 0.000 0.966 61 Q CA 0.949 56.755 55.803 0.004 0.000 0.845 61 Q CB -0.195 28.544 28.738 0.003 0.000 0.907 61 Q HN 0.469 nan 8.270 nan 0.000 0.439 62 A N 0.384 123.198 122.820 -0.010 0.000 1.908 62 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 62 A C 2.304 179.871 177.584 -0.028 0.000 1.181 62 A CA 1.417 53.443 52.037 -0.018 0.000 0.627 62 A CB -0.748 18.246 19.000 -0.011 0.000 0.818 62 A HN 0.216 nan 8.150 nan 0.000 0.445 63 V N -0.247 119.656 119.914 -0.018 0.000 2.343 63 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 63 V C 2.963 179.034 176.094 -0.038 0.000 1.051 63 V CA 1.889 64.177 62.300 -0.021 0.000 1.036 63 V CB -1.098 30.723 31.823 -0.003 0.000 0.654 63 V HN 0.610 nan 8.190 nan 0.000 0.451 64 A N -0.296 122.507 122.820 -0.028 0.000 2.172 64 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 64 A C 2.108 179.655 177.584 -0.061 0.000 1.154 64 A CA 1.621 53.639 52.037 -0.033 0.000 0.701 64 A CB -0.385 18.610 19.000 -0.009 0.000 0.789 64 A HN 0.584 nan 8.150 nan 0.000 0.465 65 E N 0.569 120.725 120.200 -0.073 0.000 2.299 65 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 65 E C 2.032 178.525 176.600 -0.178 0.000 0.998 65 E CA 1.187 57.531 56.400 -0.094 0.000 0.851 65 E CB -0.276 29.383 29.700 -0.068 0.000 0.795 65 E HN 0.648 nan 8.360 nan 0.000 0.492 66 S N -0.657 114.895 115.700 -0.247 0.000 2.370 66 S HA -0.235 4.235 4.470 -0.000 0.000 0.226 66 S C 2.176 176.211 174.600 -0.942 0.000 1.033 66 S CA 1.795 59.687 58.200 -0.515 0.000 1.011 66 S CB -1.332 61.602 63.200 -0.443 0.000 0.852 66 S HN 0.436 nan 8.310 nan 0.000 0.457 67 T N -1.419 112.776 114.554 -0.599 0.000 2.995 67 T HA 0.196 4.546 4.350 -0.000 0.000 0.269 67 T C 1.945 176.535 174.700 -0.183 0.000 1.091 67 T CA 0.946 62.812 62.100 -0.388 0.000 1.128 67 T CB -1.003 67.827 68.868 -0.063 0.000 0.891 67 T HN 0.489 nan 8.240 nan 0.000 0.492 68 G N 1.940 110.639 108.800 -0.169 0.000 2.402 68 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.216 68 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.216 68 G C 1.443 176.298 174.900 -0.075 0.000 1.162 68 G CA 0.598 45.648 45.100 -0.084 0.000 0.777 68 G HN 0.452 nan 8.290 nan 0.000 0.539 69 I N 0.309 120.791 120.570 -0.147 0.000 2.315 69 I HA -0.071 4.099 4.170 -0.000 0.000 0.248 69 I C 2.503 178.647 176.117 0.046 0.000 1.117 69 I CA 0.518 61.774 61.300 -0.072 0.000 1.404 69 I CB -1.282 36.657 38.000 -0.101 0.000 1.071 69 I HN 0.138 nan 8.210 nan 0.000 0.419 70 Y N 1.274 121.581 120.300 0.012 0.000 2.145 70 Y HA -0.148 4.402 4.550 0.000 0.000 0.286 70 Y C 3.014 178.923 175.900 0.014 0.000 1.145 70 Y CA 0.862 58.969 58.100 0.012 0.000 1.148 70 Y CB -1.474 36.992 38.460 0.010 0.000 0.981 70 Y HN 0.094 nan 8.280 nan 0.000 0.507 71 S N 0.022 115.824 115.700 0.169 0.000 2.368 71 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 71 S C 2.115 176.761 174.600 0.077 0.000 1.030 71 S CA 1.186 59.447 58.200 0.102 0.000 0.999 71 S CB -0.713 62.528 63.200 0.068 0.000 0.844 71 S HN 0.345 nan 8.310 nan 0.000 0.459 72 L N 1.786 123.048 121.223 0.065 0.000 2.042 72 L HA -0.054 4.286 4.340 -0.000 0.000 0.210 72 L C 2.139 179.051 176.870 0.070 0.000 1.076 72 L CA 1.643 56.518 54.840 0.057 0.000 0.749 72 L CB -0.737 41.348 42.059 0.043 0.000 0.893 72 L HN 0.135 nan 8.230 nan 0.000 0.432 73 V N -0.374 119.591 119.914 0.085 0.000 2.358 73 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 73 V C 2.513 178.645 176.094 0.064 0.000 1.047 73 V CA 1.443 63.791 62.300 0.080 0.000 1.035 73 V CB -0.512 31.369 31.823 0.096 0.000 0.658 73 V HN 0.367 nan 8.190 nan 0.000 0.452 74 I N 0.636 121.245 120.570 0.065 0.000 2.226 74 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 74 I C 2.673 178.815 176.117 0.041 0.000 1.100 74 I CA 1.960 63.287 61.300 0.046 0.000 1.374 74 I CB -1.557 36.474 38.000 0.052 0.000 1.057 74 I HN 0.313 nan 8.210 nan 0.000 0.413 75 A N 0.681 123.530 122.820 0.048 0.000 1.930 75 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 75 A C 2.357 179.962 177.584 0.034 0.000 1.175 75 A CA 1.141 53.200 52.037 0.036 0.000 0.627 75 A CB -0.728 18.293 19.000 0.036 0.000 0.815 75 A HN 0.409 nan 8.150 nan 0.000 0.443 76 L N -0.793 120.473 121.223 0.071 0.000 2.217 76 L HA -0.060 4.280 4.340 -0.000 0.000 0.211 76 L C 2.307 179.248 176.870 0.118 0.000 1.107 76 L CA 0.598 55.520 54.840 0.137 0.000 0.783 76 L CB -0.367 41.795 42.059 0.172 0.000 0.919 76 L HN 0.364 nan 8.230 nan 0.000 0.442 77 I N -0.323 120.282 120.570 0.058 0.000 2.233 77 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 77 I C 2.328 178.438 176.117 -0.011 0.000 1.093 77 I CA 1.235 62.548 61.300 0.022 0.000 1.380 77 I CB -0.098 37.893 38.000 -0.015 0.000 1.067 77 I HN 0.182 nan 8.210 nan 0.000 0.413 78 L N 0.081 121.295 121.223 -0.014 0.000 2.131 78 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 78 L C 2.342 179.184 176.870 -0.047 0.000 1.092 78 L CA 1.180 56.013 54.840 -0.012 0.000 0.759 78 L CB -0.336 41.741 42.059 0.030 0.000 0.903 78 L HN 0.299 nan 8.230 nan 0.000 0.435 79 L N -2.397 118.759 121.223 -0.111 0.000 2.202 79 L HA -0.098 4.242 4.340 -0.000 0.000 0.205 79 L C 1.634 178.281 176.870 -0.372 0.000 1.083 79 L CA 1.197 55.852 54.840 -0.309 0.000 0.790 79 L CB -0.150 41.590 42.059 -0.533 0.000 0.942 79 L HN 0.246 nan 8.230 nan 0.000 0.452 80 Y N -1.450 118.851 120.300 0.002 0.000 2.471 80 Y HA 0.388 4.938 4.550 -0.000 0.000 0.249 80 Y C 1.080 176.974 175.900 -0.010 0.000 1.116 80 Y CA -0.048 58.051 58.100 -0.002 0.000 1.240 80 Y CB 0.839 39.298 38.460 -0.001 0.000 1.251 80 Y HN 0.000 nan 8.280 nan 0.000 0.527 81 A N 0.444 123.328 122.820 0.107 0.000 2.843 81 A HA 0.143 4.463 4.320 -0.000 0.000 0.248 81 A C -0.578 176.992 177.584 -0.022 0.000 0.904 81 A CA -0.504 51.558 52.037 0.042 0.000 1.091 81 A CB -0.362 18.658 19.000 0.034 0.000 1.208 81 A HN 0.204 nan 8.150 nan 0.000 0.476 82 N N 1.728 120.413 118.700 -0.024 0.000 2.411 82 N HA 0.057 4.797 4.740 -0.000 0.000 0.265 82 N C -1.758 173.675 175.510 -0.129 0.000 1.266 82 N CA -0.396 52.611 53.050 -0.073 0.000 0.889 82 N CB 1.238 39.724 38.487 -0.003 0.000 1.069 82 N HN 0.147 nan 8.380 nan 0.000 0.476 83 P HA 0.107 nan 4.420 nan 0.000 0.255 83 P C 0.546 177.676 177.300 -0.284 0.000 1.248 83 P CA 0.552 63.456 63.100 -0.326 0.000 0.807 83 P CB 0.097 31.524 31.700 -0.455 0.000 1.150 84 F N 0.060 120.015 119.950 0.009 0.000 2.317 84 F HA -0.068 4.458 4.527 -0.000 0.000 0.293 84 F C 2.385 178.192 175.800 0.011 0.000 1.085 84 F CA 0.400 58.405 58.000 0.009 0.000 1.390 84 F CB -0.885 38.120 39.000 0.008 0.000 1.077 84 F HN -0.285 nan 8.300 nan 0.000 0.517 85 V N -1.234 118.785 119.914 0.175 0.000 2.469 85 V HA -0.154 3.966 4.120 -0.000 0.000 0.251 85 V C 2.157 178.297 176.094 0.076 0.000 1.064 85 V CA 2.123 64.488 62.300 0.109 0.000 1.066 85 V CB -1.781 30.087 31.823 0.075 0.000 0.667 85 V HN 0.334 nan 8.190 nan 0.000 0.461 86 G N 0.057 108.891 108.800 0.057 0.000 2.511 86 G HA2 0.009 3.969 3.960 -0.000 0.000 0.217 86 G HA3 0.009 3.969 3.960 -0.000 0.000 0.217 86 G C 1.474 176.402 174.900 0.046 0.000 1.133 86 G CA 0.694 45.817 45.100 0.038 0.000 0.792 86 G HN 0.548 nan 8.290 nan 0.000 0.539 87 L N 0.197 121.462 121.223 0.071 0.000 2.492 87 L HA 0.267 4.607 4.340 -0.000 0.000 0.223 87 L C 0.722 177.630 176.870 0.064 0.000 1.132 87 L CA -0.182 54.702 54.840 0.073 0.000 0.850 87 L CB -0.190 41.937 42.059 0.112 0.000 0.966 87 L HN 0.082 nan 8.230 nan 0.000 0.454 88 L N 0.998 122.262 121.223 0.067 0.000 2.418 88 L HA 0.342 4.682 4.340 -0.000 0.000 0.274 88 L C 1.010 177.902 176.870 0.036 0.000 1.135 88 L CA 0.190 55.060 54.840 0.051 0.000 0.870 88 L CB -0.013 42.080 42.059 0.057 0.000 1.154 88 L HN 0.268 nan 8.230 nan 0.000 0.462 89 G N 0.000 108.816 108.800 0.026 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.112 45.100 0.019 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925