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_A 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 0.000 176.282 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.226 55.300 -0.124 0.000 0.988 1 M CB 0.000 32.476 32.600 -0.206 0.000 1.302 2 D N 2.893 123.313 120.400 0.033 0.000 2.348 2 D HA 0.348 4.989 4.640 0.000 0.000 0.249 2 D C 0.725 177.080 176.300 0.090 0.000 1.110 2 D CA -0.681 53.358 54.000 0.065 0.000 0.967 2 D CB 0.908 41.757 40.800 0.083 0.000 1.139 2 D HN 0.698 nan 8.370 nan 0.000 0.466 3 M N 0.925 120.566 119.600 0.069 0.000 2.229 3 M HA 0.024 4.505 4.480 0.000 0.000 0.264 3 M C 1.367 177.718 176.300 0.085 0.000 1.063 3 M CA 1.131 56.471 55.300 0.066 0.000 1.114 3 M CB -0.702 31.925 32.600 0.045 0.000 1.387 3 M HN 0.606 nan 8.290 nan 0.000 0.420 4 L N -0.572 120.703 121.223 0.087 0.000 2.056 4 L HA -0.100 4.240 4.340 0.000 0.000 0.207 4 L C 2.140 179.070 176.870 0.099 0.000 1.078 4 L CA 1.875 56.756 54.840 0.068 0.000 0.749 4 L CB -1.131 40.951 42.059 0.038 0.000 0.901 4 L HN 0.431 nan 8.230 nan 0.000 0.433 5 F N -0.343 119.606 119.950 -0.000 0.000 2.134 5 F HA -0.226 4.302 4.527 0.001 0.000 0.299 5 F C 2.328 178.125 175.800 -0.005 0.000 1.097 5 F CA 1.249 59.246 58.000 -0.004 0.000 1.264 5 F CB -0.080 38.917 39.000 -0.005 0.000 1.001 5 F HN 0.198 nan 8.300 nan 0.000 0.479 6 A N 0.165 123.151 122.820 0.278 0.000 1.877 6 A HA -0.216 4.104 4.320 0.000 0.000 0.216 6 A C 2.131 179.785 177.584 0.117 0.000 1.186 6 A CA 1.812 53.941 52.037 0.153 0.000 0.620 6 A CB -0.632 18.414 19.000 0.077 0.000 0.822 6 A HN 0.383 nan 8.150 nan 0.000 0.443 7 K N -0.970 119.487 120.400 0.096 0.000 2.097 7 K HA -0.093 4.227 4.320 0.000 0.000 0.206 7 K C 2.115 178.748 176.600 0.055 0.000 1.049 7 K CA 1.675 58.004 56.287 0.069 0.000 0.933 7 K CB -0.380 32.152 32.500 0.053 0.000 0.717 7 K HN 0.467 nan 8.250 nan 0.000 0.442 8 T N 0.950 115.532 114.554 0.047 0.000 2.708 8 T HA -0.126 4.224 4.350 0.000 0.000 0.266 8 T C 1.953 176.663 174.700 0.017 0.000 1.037 8 T CA 1.656 63.755 62.100 -0.002 0.000 1.146 8 T CB -0.154 68.656 68.868 -0.097 0.000 0.865 8 T HN 0.234 nan 8.240 nan 0.000 0.435 9 V N -0.239 119.720 119.914 0.076 0.000 2.788 9 V HA 0.078 4.198 4.120 0.000 0.000 0.251 9 V C 2.245 178.351 176.094 0.019 0.000 1.068 9 V CA 0.850 63.188 62.300 0.064 0.000 1.090 9 V CB -0.661 31.239 31.823 0.129 0.000 0.710 9 V HN 0.286 nan 8.190 nan 0.000 0.467 10 V N 0.279 120.205 119.914 0.019 0.000 2.453 10 V HA -0.103 4.018 4.120 0.000 0.000 0.247 10 V C 2.538 178.648 176.094 0.027 0.000 1.048 10 V CA 2.378 64.668 62.300 -0.017 0.000 1.049 10 V CB -0.224 31.607 31.823 0.014 0.000 0.672 10 V HN 0.533 nan 8.190 nan 0.000 0.457 11 L N -0.405 120.845 121.223 0.044 0.000 2.109 11 L HA -0.041 4.299 4.340 0.000 0.000 0.207 11 L C 2.680 179.561 176.870 0.019 0.000 1.086 11 L CA 1.276 56.142 54.840 0.043 0.000 0.760 11 L CB -0.733 41.342 42.059 0.027 0.000 0.910 11 L HN 0.346 nan 8.230 nan 0.000 0.437 12 A N 0.288 123.111 122.820 0.005 0.000 1.902 12 A HA -0.170 4.150 4.320 0.000 0.000 0.217 12 A C 2.517 180.100 177.584 -0.002 0.000 1.181 12 A CA 1.710 53.744 52.037 -0.004 0.000 0.623 12 A CB -0.662 18.332 19.000 -0.010 0.000 0.818 12 A HN 0.382 nan 8.150 nan 0.000 0.443 13 A N -0.742 122.074 122.820 -0.007 0.000 1.972 13 A HA -0.038 4.283 4.320 0.000 0.000 0.219 13 A C 2.392 179.981 177.584 0.008 0.000 1.169 13 A CA 1.963 53.989 52.037 -0.017 0.000 0.635 13 A CB -0.678 18.286 19.000 -0.061 0.000 0.810 13 A HN 0.440 nan 8.150 nan 0.000 0.446 14 S N -0.316 115.407 115.700 0.038 0.000 2.387 14 S HA 0.047 4.517 4.470 0.000 0.000 0.226 14 S C 2.302 176.926 174.600 0.041 0.000 1.026 14 S CA 0.954 59.205 58.200 0.085 0.000 0.972 14 S CB -0.354 62.924 63.200 0.130 0.000 0.814 14 S HN 0.780 nan 8.310 nan 0.000 0.477 15 A N 1.207 124.036 122.820 0.014 0.000 1.877 15 A HA -0.054 4.266 4.320 0.000 0.000 0.216 15 A C 2.317 179.903 177.584 0.003 0.000 1.186 15 A CA 1.529 53.565 52.037 -0.003 0.000 0.620 15 A CB -0.935 18.057 19.000 -0.013 0.000 0.822 15 A HN 0.337 nan 8.150 nan 0.000 0.443 16 V N -0.089 119.828 119.914 0.006 0.000 2.343 16 V HA -0.178 3.942 4.120 0.000 0.000 0.247 16 V C 2.810 178.913 176.094 0.015 0.000 1.051 16 V CA 1.994 64.298 62.300 0.007 0.000 1.036 16 V CB -1.417 30.407 31.823 0.003 0.000 0.654 16 V HN 0.621 nan 8.190 nan 0.000 0.451 17 G N -0.592 108.223 108.800 0.025 0.000 2.422 17 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 17 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 17 G C 1.744 176.668 174.900 0.039 0.000 1.146 17 G CA 1.028 46.151 45.100 0.038 0.000 0.769 17 G HN 0.604 nan 8.290 nan 0.000 0.547 18 A N 0.867 123.707 122.820 0.033 0.000 1.898 18 A HA 0.216 4.536 4.320 0.000 0.000 0.216 18 A C 2.710 180.307 177.584 0.022 0.000 1.181 18 A CA 1.962 54.016 52.037 0.027 0.000 0.620 18 A CB -1.034 17.973 19.000 0.012 0.000 0.819 18 A HN 0.490 nan 8.150 nan 0.000 0.442 19 G N -1.067 107.742 108.800 0.015 0.000 2.422 19 G HA2 -0.148 3.813 3.960 0.000 0.000 0.218 19 G HA3 -0.148 3.813 3.960 0.000 0.000 0.218 19 G C 1.543 176.453 174.900 0.017 0.000 1.146 19 G CA 1.654 46.761 45.100 0.013 0.000 0.769 19 G HN 0.429 nan 8.290 nan 0.000 0.547 20 T N 1.551 116.116 114.554 0.019 0.000 2.821 20 T HA 0.061 4.412 4.350 0.000 0.000 0.267 20 T C 2.794 177.509 174.700 0.025 0.000 1.046 20 T CA 1.318 63.429 62.100 0.020 0.000 1.139 20 T CB -0.290 68.590 68.868 0.019 0.000 0.871 20 T HN 0.364 nan 8.240 nan 0.000 0.454 21 A N 1.650 124.489 122.820 0.031 0.000 1.972 21 A HA -0.028 4.292 4.320 0.000 0.000 0.219 21 A C 2.141 179.746 177.584 0.035 0.000 1.169 21 A CA 1.140 53.200 52.037 0.038 0.000 0.635 21 A CB -0.495 18.532 19.000 0.046 0.000 0.810 21 A HN 0.304 nan 8.150 nan 0.000 0.446 22 M N -0.298 119.319 119.600 0.029 0.000 2.557 22 M HA 0.090 4.570 4.480 0.000 0.000 0.259 22 M C 1.719 178.031 176.300 0.020 0.000 1.086 22 M CA 0.538 55.853 55.300 0.025 0.000 1.096 22 M CB -1.154 31.460 32.600 0.022 0.000 1.424 22 M HN 0.427 nan 8.290 nan 0.000 0.488 23 I N 0.226 120.808 120.570 0.019 0.000 2.530 23 I HA -0.244 3.926 4.170 0.000 0.000 0.257 23 I C 2.337 178.463 176.117 0.015 0.000 1.179 23 I CA 0.849 62.158 61.300 0.015 0.000 1.440 23 I CB -0.585 37.424 38.000 0.015 0.000 1.087 23 I HN 0.203 nan 8.210 nan 0.000 0.440 24 A N 1.047 123.879 122.820 0.019 0.000 2.070 24 A HA -0.098 4.223 4.320 0.000 0.000 0.220 24 A C 2.419 180.007 177.584 0.007 0.000 1.159 24 A CA 1.512 53.559 52.037 0.017 0.000 0.656 24 A CB -1.156 17.861 19.000 0.029 0.000 0.800 24 A HN 0.466 nan 8.150 nan 0.000 0.453 25 G N 0.262 109.065 108.800 0.006 0.000 2.479 25 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 25 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 25 G C 1.397 176.297 174.900 0.000 0.000 1.115 25 G CA 1.035 46.135 45.100 0.000 0.000 0.757 25 G HN 0.536 nan 8.290 nan 0.000 0.560 26 I N 1.205 121.777 120.570 0.003 0.000 2.194 26 I HA -0.178 3.992 4.170 0.000 0.000 0.246 26 I C 3.055 179.173 176.117 0.001 0.000 1.093 26 I CA 1.114 62.416 61.300 0.004 0.000 1.355 26 I CB -0.527 37.475 38.000 0.005 0.000 1.046 26 I HN 0.255 nan 8.210 nan 0.000 0.413 27 G N 1.635 110.434 108.800 -0.002 0.000 2.511 27 G HA2 -0.190 3.771 3.960 0.000 0.000 0.216 27 G HA3 -0.190 3.771 3.960 0.000 0.000 0.216 27 G C -0.565 174.331 174.900 -0.006 0.000 1.218 27 G CA 0.823 45.920 45.100 -0.005 0.000 0.788 27 G HN 0.298 nan 8.290 nan 0.000 0.560 28 P HA -0.041 nan 4.420 nan 0.000 0.218 28 P C 2.078 179.379 177.300 0.001 0.000 1.148 28 P CA 1.658 64.751 63.100 -0.013 0.000 0.822 28 P CB -0.442 31.241 31.700 -0.028 0.000 0.784 29 G N -0.196 108.605 108.800 0.003 0.000 2.446 29 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 29 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 29 G C 1.618 176.530 174.900 0.021 0.000 1.168 29 G CA 0.912 46.018 45.100 0.010 0.000 0.771 29 G HN 0.152 nan 8.290 nan 0.000 0.551 30 V N 1.520 121.446 119.914 0.020 0.000 2.237 30 V HA -0.057 4.063 4.120 0.000 0.000 0.245 30 V C 3.173 179.300 176.094 0.054 0.000 1.046 30 V CA 2.153 64.472 62.300 0.031 0.000 1.007 30 V CB -1.225 30.607 31.823 0.014 0.000 0.638 30 V HN 0.441 nan 8.190 nan 0.000 0.445 31 G N -1.153 107.669 108.800 0.037 0.000 2.418 31 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 31 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 31 G C 1.515 176.476 174.900 0.102 0.000 1.158 31 G CA 0.853 45.986 45.100 0.055 0.000 0.771 31 G HN 0.570 nan 8.290 nan 0.000 0.545 32 Q N -0.043 119.794 119.800 0.062 0.000 2.172 32 Q HA 0.049 4.390 4.340 0.000 0.000 0.200 32 Q C 2.820 178.852 176.000 0.054 0.000 0.964 32 Q CA 0.771 56.605 55.803 0.051 0.000 0.855 32 Q CB -0.238 28.513 28.738 0.022 0.000 0.918 32 Q HN 0.451 nan 8.270 nan 0.000 0.444 33 G N 0.261 109.098 108.800 0.061 0.000 2.418 33 G HA2 -0.314 3.646 3.960 0.000 0.000 0.217 33 G HA3 -0.314 3.646 3.960 0.000 0.000 0.217 33 G C 1.182 176.119 174.900 0.062 0.000 1.158 33 G CA 0.776 45.906 45.100 0.050 0.000 0.771 33 G HN 0.390 nan 8.290 nan 0.000 0.545 34 Y N 1.963 122.260 120.300 -0.005 0.000 2.145 34 Y HA 0.012 4.562 4.550 -0.000 0.000 0.286 34 Y C 2.908 178.805 175.900 -0.004 0.000 1.145 34 Y CA 1.550 59.647 58.100 -0.004 0.000 1.148 34 Y CB -0.364 38.093 38.460 -0.004 0.000 0.981 34 Y HN 0.241 nan 8.280 nan 0.000 0.507 35 A N 0.544 123.404 122.820 0.067 0.000 1.933 35 A HA -0.131 4.189 4.320 0.000 0.000 0.218 35 A C 2.390 179.917 177.584 -0.095 0.000 1.175 35 A CA 1.844 53.869 52.037 -0.020 0.000 0.628 35 A CB -1.463 17.573 19.000 0.060 0.000 0.814 35 A HN 0.633 nan 8.150 nan 0.000 0.444 36 A N -0.506 122.276 122.820 -0.064 0.000 1.930 36 A HA 0.155 4.475 4.320 0.000 0.000 0.217 36 A C 2.393 179.916 177.584 -0.100 0.000 1.175 36 A CA 1.809 53.809 52.037 -0.062 0.000 0.627 36 A CB -1.305 17.675 19.000 -0.032 0.000 0.815 36 A HN 0.705 nan 8.150 nan 0.000 0.443 37 G N -0.227 108.483 108.800 -0.149 0.000 2.418 37 G HA2 -0.193 3.768 3.960 0.000 0.000 0.217 37 G HA3 -0.193 3.768 3.960 0.000 0.000 0.217 37 G C 1.579 176.357 174.900 -0.204 0.000 1.158 37 G CA 1.006 46.005 45.100 -0.169 0.000 0.771 37 G HN 0.399 nan 8.290 nan 0.000 0.545 38 K N 0.941 121.161 120.400 -0.300 0.000 2.155 38 K HA 0.147 4.467 4.320 0.000 0.000 0.203 38 K C 2.783 179.304 176.600 -0.131 0.000 1.052 38 K CA 1.018 57.157 56.287 -0.246 0.000 0.948 38 K CB -0.607 31.711 32.500 -0.303 0.000 0.728 38 K HN 0.273 nan 8.250 nan 0.000 0.448 39 A N 1.075 123.831 122.820 -0.108 0.000 1.930 39 A HA -0.087 4.233 4.320 0.000 0.000 0.217 39 A C 2.485 180.036 177.584 -0.056 0.000 1.175 39 A CA 1.252 53.250 52.037 -0.065 0.000 0.627 39 A CB -0.568 18.402 19.000 -0.050 0.000 0.815 39 A HN 0.038 nan 8.150 nan 0.000 0.443 40 V N 0.107 119.983 119.914 -0.063 0.000 2.295 40 V HA -0.271 3.849 4.120 0.000 0.000 0.246 40 V C 2.532 178.598 176.094 -0.047 0.000 1.049 40 V CA 2.328 64.599 62.300 -0.049 0.000 1.024 40 V CB -0.636 31.157 31.823 -0.050 0.000 0.648 40 V HN 0.794 nan 8.190 nan 0.000 0.447 41 E N -0.332 119.832 120.200 -0.060 0.000 2.153 41 E HA -0.184 4.166 4.350 0.000 0.000 0.194 41 E C 2.260 178.836 176.600 -0.039 0.000 0.988 41 E CA 1.446 57.816 56.400 -0.050 0.000 0.811 41 E CB -0.014 29.648 29.700 -0.063 0.000 0.746 41 E HN 0.564 nan 8.360 nan 0.000 0.466 42 S N -0.224 115.451 115.700 -0.042 0.000 2.406 42 S HA -0.084 4.386 4.470 0.000 0.000 0.224 42 S C 2.005 176.591 174.600 -0.023 0.000 1.030 42 S CA 0.863 59.044 58.200 -0.031 0.000 0.958 42 S CB 0.304 63.485 63.200 -0.032 0.000 0.811 42 S HN 0.420 nan 8.310 nan 0.000 0.489 43 V N 0.112 120.011 119.914 -0.025 0.000 2.719 43 V HA 0.158 4.278 4.120 0.000 0.000 0.252 43 V C 2.150 178.234 176.094 -0.017 0.000 1.065 43 V CA 1.187 63.475 62.300 -0.019 0.000 1.086 43 V CB -1.230 30.582 31.823 -0.019 0.000 0.700 43 V HN 0.362 nan 8.190 nan 0.000 0.467 44 A N 0.737 123.546 122.820 -0.019 0.000 1.872 44 A HA -0.098 4.223 4.320 0.000 0.000 0.214 44 A C 2.513 180.089 177.584 -0.013 0.000 1.187 44 A CA 1.778 53.805 52.037 -0.016 0.000 0.614 44 A CB -0.622 18.367 19.000 -0.018 0.000 0.826 44 A HN 0.492 nan 8.150 nan 0.000 0.442 45 R N -0.717 119.774 120.500 -0.015 0.000 2.115 45 R HA -0.019 4.322 4.340 0.000 0.000 0.226 45 R C -0.007 176.287 176.300 -0.010 0.000 1.100 45 R CA 1.196 57.289 56.100 -0.012 0.000 0.980 45 R CB -0.003 30.290 30.300 -0.013 0.000 0.875 45 R HN 0.618 nan 8.270 nan 0.000 0.445 46 Q N -0.779 119.014 119.800 -0.011 0.000 3.484 46 Q HA 0.199 4.539 4.340 0.000 0.000 0.255 46 Q C -2.307 173.687 176.000 -0.009 0.000 0.909 46 Q CA -1.567 54.231 55.803 -0.009 0.000 0.774 46 Q CB 2.087 30.820 28.738 -0.009 0.000 1.431 46 Q HN 0.115 nan 8.270 nan 0.000 0.423 47 P HA -0.194 nan 4.420 nan 0.000 0.218 47 P C 0.624 177.920 177.300 -0.007 0.000 1.146 47 P CA 1.312 64.407 63.100 -0.008 0.000 0.813 47 P CB 0.466 32.162 31.700 -0.007 0.000 0.778 48 E N -0.564 119.632 120.200 -0.006 0.000 2.274 48 E HA 0.012 4.362 4.350 0.000 0.000 0.194 48 E C 1.747 178.344 176.600 -0.005 0.000 0.996 48 E CA 0.880 57.276 56.400 -0.005 0.000 0.840 48 E CB -0.859 28.838 29.700 -0.004 0.000 0.772 48 E HN 0.161 nan 8.360 nan 0.000 0.491 49 A N 0.555 123.371 122.820 -0.006 0.000 2.370 49 A HA 0.064 4.384 4.320 0.000 0.000 0.238 49 A C 1.668 179.248 177.584 -0.007 0.000 1.289 49 A CA 0.019 52.053 52.037 -0.006 0.000 0.885 49 A CB -0.353 18.644 19.000 -0.006 0.000 0.961 49 A HN 0.069 nan 8.150 nan 0.000 0.499 50 K N 0.217 120.612 120.400 -0.008 0.000 2.063 50 K HA -0.161 4.160 4.320 0.000 0.000 0.208 50 K C 1.986 178.581 176.600 -0.008 0.000 1.048 50 K CA 1.706 57.988 56.287 -0.009 0.000 0.928 50 K CB -0.459 32.036 32.500 -0.008 0.000 0.713 50 K HN 0.416 nan 8.250 nan 0.000 0.442 51 G N 1.016 109.813 108.800 -0.006 0.000 2.459 51 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 51 G HA3 -0.280 3.680 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 1.274 46.371 45.100 -0.005 0.000 0.776 51 G HN 0.346 nan 8.290 nan 0.000 0.552 52 D N 0.296 120.694 120.400 -0.004 0.000 2.178 52 D HA -0.022 4.619 4.640 0.000 0.000 0.202 52 D C 2.544 178.841 176.300 -0.005 0.000 0.974 52 D CA 0.296 54.294 54.000 -0.003 0.000 0.841 52 D CB -0.105 40.694 40.800 -0.003 0.000 0.953 52 D HN 0.372 nan 8.370 nan 0.000 0.478 53 I N 0.395 120.961 120.570 -0.007 0.000 2.202 53 I HA -0.210 3.960 4.170 0.000 0.000 0.242 53 I C 2.301 178.411 176.117 -0.011 0.000 1.091 53 I CA 0.821 62.115 61.300 -0.011 0.000 1.368 53 I CB -0.005 37.986 38.000 -0.015 0.000 1.058 53 I HN -0.041 nan 8.210 nan 0.000 0.410 54 I N 0.088 120.653 120.570 -0.010 0.000 2.406 54 I HA -0.219 3.951 4.170 0.000 0.000 0.249 54 I C 2.718 178.832 176.117 -0.006 0.000 1.122 54 I CA 1.312 62.607 61.300 -0.009 0.000 1.431 54 I CB -0.208 37.787 38.000 -0.009 0.000 1.087 54 I HN 0.294 nan 8.210 nan 0.000 0.424 55 S N -0.305 115.393 115.700 -0.005 0.000 2.387 55 S HA -0.139 4.331 4.470 0.000 0.000 0.226 55 S C 1.942 176.542 174.600 -0.001 0.000 1.026 55 S CA 1.598 59.796 58.200 -0.003 0.000 0.972 55 S CB -0.655 62.544 63.200 -0.002 0.000 0.814 55 S HN 0.319 nan 8.310 nan 0.000 0.477 56 T N 2.131 116.685 114.554 -0.001 0.000 2.857 56 T HA 0.103 4.453 4.350 0.000 0.000 0.266 56 T C 1.709 176.410 174.700 0.003 0.000 1.048 56 T CA 1.337 63.438 62.100 0.002 0.000 1.139 56 T CB -0.362 68.507 68.868 0.002 0.000 0.874 56 T HN 0.447 nan 8.240 nan 0.000 0.455 57 M N 0.908 120.507 119.600 -0.002 0.000 2.117 57 M HA -0.099 4.381 4.480 0.000 0.000 0.262 57 M C 2.114 178.414 176.300 0.001 0.000 1.065 57 M CA 1.580 56.879 55.300 -0.002 0.000 1.114 57 M CB -0.245 32.348 32.600 -0.011 0.000 1.361 57 M HN 0.080 nan 8.290 nan 0.000 0.408 58 V N 0.764 120.677 119.914 -0.002 0.000 2.358 58 V HA -0.274 3.846 4.120 0.000 0.000 0.246 58 V C 2.397 178.491 176.094 -0.000 0.000 1.047 58 V CA 1.527 63.826 62.300 -0.002 0.000 1.035 58 V CB -0.667 31.154 31.823 -0.003 0.000 0.658 58 V HN 0.560 nan 8.190 nan 0.000 0.452 59 L N 0.339 121.563 121.223 0.001 0.000 1.994 59 L HA -0.112 4.228 4.340 0.000 0.000 0.208 59 L C 2.431 179.303 176.870 0.004 0.000 1.071 59 L CA 2.252 57.094 54.840 0.003 0.000 0.745 59 L CB -0.976 41.086 42.059 0.004 0.000 0.892 59 L HN 0.444 nan 8.230 nan 0.000 0.431 60 G N -1.248 107.556 108.800 0.008 0.000 2.422 60 G HA2 -0.269 3.692 3.960 0.000 0.000 0.218 60 G HA3 -0.269 3.692 3.960 0.000 0.000 0.218 60 G C 1.406 176.313 174.900 0.011 0.000 1.146 60 G CA 0.431 45.539 45.100 0.013 0.000 0.769 60 G HN 0.475 nan 8.290 nan 0.000 0.547 61 Q N 0.017 119.822 119.800 0.008 0.000 2.123 61 Q HA 0.082 4.422 4.340 0.000 0.000 0.199 61 Q C 3.029 179.023 176.000 -0.009 0.000 0.966 61 Q CA 0.968 56.774 55.803 0.004 0.000 0.845 61 Q CB -0.205 28.535 28.738 0.003 0.000 0.907 61 Q HN 0.472 nan 8.270 nan 0.000 0.439 62 A N 0.401 123.215 122.820 -0.010 0.000 1.908 62 A HA -0.163 4.158 4.320 0.000 0.000 0.218 62 A C 2.315 179.883 177.584 -0.028 0.000 1.181 62 A CA 1.437 53.463 52.037 -0.018 0.000 0.627 62 A CB -0.790 18.204 19.000 -0.011 0.000 0.818 62 A HN 0.216 nan 8.150 nan 0.000 0.445 63 V N -0.192 119.711 119.914 -0.018 0.000 2.332 63 V HA -0.256 3.865 4.120 0.000 0.000 0.248 63 V C 2.955 179.025 176.094 -0.039 0.000 1.055 63 V CA 1.952 64.239 62.300 -0.021 0.000 1.038 63 V CB -1.129 30.691 31.823 -0.004 0.000 0.651 63 V HN 0.615 nan 8.190 nan 0.000 0.450 64 A N -0.380 122.422 122.820 -0.029 0.000 2.172 64 A HA -0.170 4.150 4.320 0.000 0.000 0.216 64 A C 2.103 179.650 177.584 -0.062 0.000 1.154 64 A CA 1.584 53.600 52.037 -0.034 0.000 0.701 64 A CB -0.379 18.615 19.000 -0.010 0.000 0.789 64 A HN 0.583 nan 8.150 nan 0.000 0.465 65 E N 0.472 120.627 120.200 -0.074 0.000 2.299 65 E HA -0.087 4.263 4.350 0.000 0.000 0.193 65 E C 2.031 178.525 176.600 -0.177 0.000 0.998 65 E CA 1.132 57.476 56.400 -0.093 0.000 0.851 65 E CB -0.269 29.391 29.700 -0.067 0.000 0.795 65 E HN 0.634 nan 8.360 nan 0.000 0.492 66 S N -0.619 114.935 115.700 -0.245 0.000 2.370 66 S HA -0.240 4.230 4.470 0.000 0.000 0.226 66 S C 2.184 176.230 174.600 -0.925 0.000 1.033 66 S CA 1.861 59.759 58.200 -0.504 0.000 1.011 66 S CB -1.351 61.590 63.200 -0.431 0.000 0.852 66 S HN 0.434 nan 8.310 nan 0.000 0.457 67 T N -1.436 112.761 114.554 -0.596 0.000 2.995 67 T HA 0.190 4.540 4.350 0.000 0.000 0.269 67 T C 1.955 176.544 174.700 -0.185 0.000 1.091 67 T CA 0.987 62.849 62.100 -0.398 0.000 1.128 67 T CB -1.040 67.784 68.868 -0.074 0.000 0.891 67 T HN 0.494 nan 8.240 nan 0.000 0.492 68 G N 1.836 110.536 108.800 -0.166 0.000 2.408 68 G HA2 -0.035 3.925 3.960 0.000 0.000 0.217 68 G HA3 -0.035 3.925 3.960 0.000 0.000 0.217 68 G C 1.443 176.301 174.900 -0.070 0.000 1.150 68 G CA 0.577 45.629 45.100 -0.081 0.000 0.776 68 G HN 0.457 nan 8.290 nan 0.000 0.542 69 I N 0.237 120.723 120.570 -0.139 0.000 2.315 69 I HA -0.051 4.120 4.170 0.000 0.000 0.248 69 I C 2.471 178.623 176.117 0.059 0.000 1.117 69 I CA 0.463 61.726 61.300 -0.062 0.000 1.404 69 I CB -1.215 36.731 38.000 -0.089 0.000 1.071 69 I HN 0.134 nan 8.210 nan 0.000 0.419 70 Y N 1.258 121.566 120.300 0.012 0.000 2.145 70 Y HA -0.141 4.409 4.550 0.000 0.000 0.286 70 Y C 3.014 178.922 175.900 0.014 0.000 1.145 70 Y CA 0.815 58.922 58.100 0.012 0.000 1.148 70 Y CB -1.466 37.000 38.460 0.010 0.000 0.981 70 Y HN 0.089 nan 8.280 nan 0.000 0.507 71 S N 0.031 115.833 115.700 0.170 0.000 2.368 71 S HA -0.157 4.313 4.470 0.000 0.000 0.225 71 S C 2.109 176.755 174.600 0.077 0.000 1.030 71 S CA 1.192 59.453 58.200 0.102 0.000 0.999 71 S CB -0.687 62.554 63.200 0.068 0.000 0.844 71 S HN 0.343 nan 8.310 nan 0.000 0.459 72 L N 1.679 122.942 121.223 0.067 0.000 2.046 72 L HA -0.027 4.314 4.340 0.000 0.000 0.208 72 L C 2.113 179.026 176.870 0.072 0.000 1.077 72 L CA 1.586 56.461 54.840 0.059 0.000 0.747 72 L CB -0.678 41.408 42.059 0.044 0.000 0.896 72 L HN 0.128 nan 8.230 nan 0.000 0.432 73 V N -0.393 119.572 119.914 0.086 0.000 2.358 73 V HA -0.247 3.873 4.120 0.000 0.000 0.246 73 V C 2.506 178.638 176.094 0.064 0.000 1.047 73 V CA 1.395 63.742 62.300 0.080 0.000 1.035 73 V CB -0.505 31.374 31.823 0.094 0.000 0.658 73 V HN 0.356 nan 8.190 nan 0.000 0.452 74 I N 0.657 121.266 120.570 0.065 0.000 2.226 74 I HA -0.195 3.976 4.170 0.000 0.000 0.245 74 I C 2.659 178.802 176.117 0.043 0.000 1.100 74 I CA 1.943 63.271 61.300 0.046 0.000 1.374 74 I CB -1.541 36.490 38.000 0.052 0.000 1.057 74 I HN 0.310 nan 8.210 nan 0.000 0.413 75 A N 0.583 123.433 122.820 0.050 0.000 1.930 75 A HA -0.115 4.205 4.320 0.000 0.000 0.217 75 A C 2.354 179.962 177.584 0.040 0.000 1.175 75 A CA 1.104 53.165 52.037 0.040 0.000 0.627 75 A CB -0.693 18.331 19.000 0.040 0.000 0.815 75 A HN 0.404 nan 8.150 nan 0.000 0.443 76 L N -0.786 120.483 121.223 0.077 0.000 2.240 76 L HA -0.041 4.299 4.340 0.000 0.000 0.211 76 L C 2.296 179.242 176.870 0.128 0.000 1.106 76 L CA 0.537 55.465 54.840 0.146 0.000 0.793 76 L CB -0.340 41.823 42.059 0.173 0.000 0.927 76 L HN 0.363 nan 8.230 nan 0.000 0.446 77 I N -0.296 120.311 120.570 0.063 0.000 2.202 77 I HA -0.288 3.882 4.170 0.000 0.000 0.242 77 I C 2.327 178.440 176.117 -0.006 0.000 1.091 77 I CA 1.274 62.590 61.300 0.026 0.000 1.368 77 I CB -0.102 37.891 38.000 -0.012 0.000 1.058 77 I HN 0.185 nan 8.210 nan 0.000 0.410 78 L N 0.082 121.300 121.223 -0.009 0.000 2.131 78 L HA -0.212 4.128 4.340 0.000 0.000 0.210 78 L C 2.339 179.183 176.870 -0.043 0.000 1.092 78 L CA 1.188 56.024 54.840 -0.007 0.000 0.759 78 L CB -0.338 41.741 42.059 0.033 0.000 0.903 78 L HN 0.299 nan 8.230 nan 0.000 0.435 79 L N -2.451 118.709 121.223 -0.106 0.000 2.202 79 L HA -0.096 4.244 4.340 0.000 0.000 0.205 79 L C 1.641 178.285 176.870 -0.377 0.000 1.083 79 L CA 1.160 55.817 54.840 -0.306 0.000 0.790 79 L CB -0.150 41.594 42.059 -0.525 0.000 0.942 79 L HN 0.243 nan 8.230 nan 0.000 0.452 80 Y N -1.401 118.901 120.300 0.003 0.000 2.432 80 Y HA 0.391 4.941 4.550 0.000 0.000 0.252 80 Y C 1.088 176.982 175.900 -0.009 0.000 1.097 80 Y CA -0.028 58.071 58.100 -0.001 0.000 1.250 80 Y CB 0.844 39.303 38.460 -0.000 0.000 1.245 80 Y HN -0.007 nan 8.280 nan 0.000 0.522 81 A N 0.457 123.341 122.820 0.108 0.000 3.045 81 A HA 0.148 4.469 4.320 0.000 0.000 0.244 81 A C -0.613 176.959 177.584 -0.020 0.000 0.917 81 A CA -0.509 51.554 52.037 0.043 0.000 1.075 81 A CB -0.373 18.648 19.000 0.035 0.000 1.202 81 A HN 0.197 nan 8.150 nan 0.000 0.486 82 N N 1.731 120.418 118.700 -0.023 0.000 2.411 82 N HA 0.054 4.794 4.740 0.000 0.000 0.265 82 N C -1.734 173.701 175.510 -0.125 0.000 1.266 82 N CA -0.352 52.656 53.050 -0.069 0.000 0.889 82 N CB 1.233 39.720 38.487 0.000 0.000 1.069 82 N HN 0.159 nan 8.380 nan 0.000 0.476 83 P HA 0.109 nan 4.420 nan 0.000 0.251 83 P C 0.590 177.720 177.300 -0.284 0.000 1.223 83 P CA 0.546 63.453 63.100 -0.322 0.000 0.796 83 P CB 0.112 31.539 31.700 -0.454 0.000 1.068 84 F N 0.154 120.109 119.950 0.008 0.000 2.262 84 F HA -0.077 4.450 4.527 0.000 0.000 0.292 84 F C 2.398 178.204 175.800 0.010 0.000 1.081 84 F CA 0.469 58.474 58.000 0.008 0.000 1.355 84 F CB -0.977 38.028 39.000 0.008 0.000 1.069 84 F HN -0.284 nan 8.300 nan 0.000 0.506 85 V N -1.189 118.829 119.914 0.173 0.000 2.469 85 V HA -0.162 3.958 4.120 0.000 0.000 0.251 85 V C 2.151 178.290 176.094 0.075 0.000 1.064 85 V CA 2.133 64.498 62.300 0.108 0.000 1.066 85 V CB -1.783 30.084 31.823 0.074 0.000 0.667 85 V HN 0.337 nan 8.190 nan 0.000 0.461 86 G N 0.006 108.839 108.800 0.056 0.000 2.511 86 G HA2 0.021 3.981 3.960 0.000 0.000 0.217 86 G HA3 0.021 3.981 3.960 0.000 0.000 0.217 86 G C 1.468 176.395 174.900 0.045 0.000 1.133 86 G CA 0.657 45.780 45.100 0.038 0.000 0.792 86 G HN 0.547 nan 8.290 nan 0.000 0.539 87 L N 0.228 121.493 121.223 0.070 0.000 2.492 87 L HA 0.261 4.601 4.340 0.000 0.000 0.223 87 L C 0.695 177.603 176.870 0.064 0.000 1.132 87 L CA -0.156 54.727 54.840 0.072 0.000 0.850 87 L CB -0.174 41.951 42.059 0.110 0.000 0.966 87 L HN 0.082 nan 8.230 nan 0.000 0.454 88 L N 1.217 122.480 121.223 0.066 0.000 2.369 88 L HA 0.339 4.679 4.340 0.000 0.000 0.279 88 L C 0.964 177.855 176.870 0.036 0.000 1.108 88 L CA 0.155 55.025 54.840 0.051 0.000 0.852 88 L CB -0.207 41.886 42.059 0.057 0.000 1.169 88 L HN 0.271 nan 8.230 nan 0.000 0.452 89 G N 0.000 108.816 108.800 0.027 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 0.020 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925