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_V 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 55.225 55.300 -0.124 0.000 0.988 1 M CB 0.000 32.476 32.600 -0.207 0.000 1.302 2 D N 2.924 123.345 120.400 0.034 0.000 2.348 2 D HA 0.345 4.985 4.640 0.000 0.000 0.249 2 D C 0.732 177.087 176.300 0.092 0.000 1.110 2 D CA -0.684 53.355 54.000 0.066 0.000 0.967 2 D CB 0.918 41.768 40.800 0.083 0.000 1.139 2 D HN 0.695 nan 8.370 nan 0.000 0.466 3 M N 0.980 120.621 119.600 0.069 0.000 2.229 3 M HA 0.024 4.504 4.480 0.000 0.000 0.264 3 M C 1.350 177.701 176.300 0.085 0.000 1.063 3 M CA 1.125 56.465 55.300 0.066 0.000 1.114 3 M CB -0.689 31.938 32.600 0.046 0.000 1.387 3 M HN 0.605 nan 8.290 nan 0.000 0.420 4 L N -0.592 120.683 121.223 0.087 0.000 2.056 4 L HA -0.093 4.247 4.340 0.000 0.000 0.207 4 L C 2.133 179.063 176.870 0.100 0.000 1.078 4 L CA 1.863 56.744 54.840 0.068 0.000 0.749 4 L CB -1.119 40.963 42.059 0.038 0.000 0.901 4 L HN 0.433 nan 8.230 nan 0.000 0.433 5 F N -0.370 119.580 119.950 -0.001 0.000 2.134 5 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 5 F C 2.322 178.118 175.800 -0.006 0.000 1.097 5 F CA 1.213 59.211 58.000 -0.004 0.000 1.264 5 F CB -0.064 38.933 39.000 -0.005 0.000 1.001 5 F HN 0.193 nan 8.300 nan 0.000 0.479 6 A N 0.195 123.182 122.820 0.278 0.000 1.877 6 A HA -0.212 4.108 4.320 0.000 0.000 0.216 6 A C 2.127 179.781 177.584 0.117 0.000 1.186 6 A CA 1.786 53.914 52.037 0.153 0.000 0.620 6 A CB -0.628 18.418 19.000 0.076 0.000 0.822 6 A HN 0.381 nan 8.150 nan 0.000 0.443 7 K N -0.941 119.517 120.400 0.096 0.000 2.097 7 K HA -0.096 4.224 4.320 0.000 0.000 0.206 7 K C 2.114 178.747 176.600 0.055 0.000 1.049 7 K CA 1.675 58.003 56.287 0.069 0.000 0.933 7 K CB -0.378 32.154 32.500 0.053 0.000 0.717 7 K HN 0.468 nan 8.250 nan 0.000 0.442 8 T N 0.953 115.536 114.554 0.048 0.000 2.708 8 T HA -0.128 4.222 4.350 0.000 0.000 0.266 8 T C 1.968 176.678 174.700 0.018 0.000 1.037 8 T CA 1.673 63.772 62.100 -0.001 0.000 1.146 8 T CB -0.172 68.639 68.868 -0.095 0.000 0.865 8 T HN 0.234 nan 8.240 nan 0.000 0.435 9 V N -0.039 119.921 119.914 0.076 0.000 2.719 9 V HA 0.045 4.165 4.120 0.000 0.000 0.252 9 V C 2.272 178.378 176.094 0.020 0.000 1.065 9 V CA 0.944 63.283 62.300 0.066 0.000 1.086 9 V CB -0.723 31.180 31.823 0.134 0.000 0.700 9 V HN 0.292 nan 8.190 nan 0.000 0.467 10 V N 0.321 120.247 119.914 0.019 0.000 2.358 10 V HA -0.141 3.979 4.120 0.000 0.000 0.246 10 V C 2.575 178.685 176.094 0.027 0.000 1.047 10 V CA 2.484 64.774 62.300 -0.018 0.000 1.035 10 V CB -0.302 31.527 31.823 0.011 0.000 0.658 10 V HN 0.539 nan 8.190 nan 0.000 0.452 11 L N -0.359 120.891 121.223 0.045 0.000 2.109 11 L HA -0.065 4.275 4.340 0.000 0.000 0.207 11 L C 2.691 179.573 176.870 0.020 0.000 1.086 11 L CA 1.334 56.201 54.840 0.044 0.000 0.760 11 L CB -0.759 41.316 42.059 0.027 0.000 0.910 11 L HN 0.348 nan 8.230 nan 0.000 0.437 12 A N 0.226 123.050 122.820 0.006 0.000 1.902 12 A HA -0.174 4.146 4.320 0.000 0.000 0.217 12 A C 2.502 180.085 177.584 -0.001 0.000 1.181 12 A CA 1.758 53.793 52.037 -0.003 0.000 0.623 12 A CB -0.632 18.363 19.000 -0.009 0.000 0.818 12 A HN 0.395 nan 8.150 nan 0.000 0.443 13 A N -0.873 121.944 122.820 -0.005 0.000 1.969 13 A HA 0.002 4.322 4.320 0.000 0.000 0.218 13 A C 2.386 179.977 177.584 0.011 0.000 1.169 13 A CA 1.834 53.862 52.037 -0.015 0.000 0.635 13 A CB -0.648 18.316 19.000 -0.059 0.000 0.810 13 A HN 0.430 nan 8.150 nan 0.000 0.445 14 S N -0.209 115.516 115.700 0.042 0.000 2.383 14 S HA 0.022 4.492 4.470 0.000 0.000 0.227 14 S C 2.288 176.914 174.600 0.043 0.000 1.026 14 S CA 1.001 59.254 58.200 0.088 0.000 0.981 14 S CB -0.340 62.939 63.200 0.132 0.000 0.818 14 S HN 0.770 nan 8.310 nan 0.000 0.472 15 A N 1.134 123.963 122.820 0.016 0.000 1.877 15 A HA -0.041 4.279 4.320 0.000 0.000 0.216 15 A C 2.316 179.902 177.584 0.004 0.000 1.186 15 A CA 1.465 53.501 52.037 -0.002 0.000 0.620 15 A CB -0.910 18.083 19.000 -0.012 0.000 0.822 15 A HN 0.337 nan 8.150 nan 0.000 0.443 16 V N -0.039 119.879 119.914 0.007 0.000 2.343 16 V HA -0.180 3.940 4.120 0.000 0.000 0.247 16 V C 2.810 178.914 176.094 0.016 0.000 1.051 16 V CA 1.976 64.281 62.300 0.008 0.000 1.036 16 V CB -1.419 30.406 31.823 0.004 0.000 0.654 16 V HN 0.620 nan 8.190 nan 0.000 0.451 17 G N -0.528 108.288 108.800 0.027 0.000 2.418 17 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 17 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 17 G C 1.750 176.674 174.900 0.040 0.000 1.158 17 G CA 1.048 46.172 45.100 0.040 0.000 0.771 17 G HN 0.606 nan 8.290 nan 0.000 0.545 18 A N 0.830 123.671 122.820 0.035 0.000 1.898 18 A HA 0.217 4.537 4.320 0.000 0.000 0.216 18 A C 2.710 180.307 177.584 0.023 0.000 1.181 18 A CA 1.965 54.019 52.037 0.029 0.000 0.620 18 A CB -1.026 17.983 19.000 0.014 0.000 0.819 18 A HN 0.499 nan 8.150 nan 0.000 0.442 19 G N -1.043 107.766 108.800 0.016 0.000 2.422 19 G HA2 -0.152 3.808 3.960 0.000 0.000 0.218 19 G HA3 -0.152 3.808 3.960 0.000 0.000 0.218 19 G C 1.548 176.459 174.900 0.017 0.000 1.146 19 G CA 1.649 46.758 45.100 0.014 0.000 0.769 19 G HN 0.425 nan 8.290 nan 0.000 0.547 20 T N 1.555 116.120 114.554 0.019 0.000 2.788 20 T HA 0.044 4.394 4.350 0.000 0.000 0.268 20 T C 2.788 177.504 174.700 0.026 0.000 1.044 20 T CA 1.367 63.480 62.100 0.020 0.000 1.139 20 T CB -0.292 68.588 68.868 0.020 0.000 0.867 20 T HN 0.367 nan 8.240 nan 0.000 0.454 21 A N 1.641 124.480 122.820 0.032 0.000 1.969 21 A HA -0.016 4.304 4.320 0.000 0.000 0.218 21 A C 2.145 179.751 177.584 0.036 0.000 1.169 21 A CA 1.109 53.169 52.037 0.039 0.000 0.635 21 A CB -0.486 18.542 19.000 0.047 0.000 0.810 21 A HN 0.308 nan 8.150 nan 0.000 0.445 22 M N -0.269 119.349 119.600 0.030 0.000 2.549 22 M HA 0.069 4.549 4.480 0.000 0.000 0.260 22 M C 1.725 178.037 176.300 0.020 0.000 1.076 22 M CA 0.574 55.889 55.300 0.026 0.000 1.090 22 M CB -1.196 31.417 32.600 0.022 0.000 1.418 22 M HN 0.426 nan 8.290 nan 0.000 0.486 23 I N 0.293 120.875 120.570 0.020 0.000 2.530 23 I HA -0.252 3.918 4.170 0.000 0.000 0.257 23 I C 2.381 178.507 176.117 0.015 0.000 1.179 23 I CA 0.882 62.192 61.300 0.016 0.000 1.440 23 I CB -0.573 37.437 38.000 0.015 0.000 1.087 23 I HN 0.215 nan 8.210 nan 0.000 0.440 24 A N 1.043 123.874 122.820 0.020 0.000 2.070 24 A HA -0.123 4.197 4.320 0.000 0.000 0.220 24 A C 2.424 180.012 177.584 0.007 0.000 1.159 24 A CA 1.591 53.638 52.037 0.018 0.000 0.656 24 A CB -1.215 17.802 19.000 0.029 0.000 0.800 24 A HN 0.471 nan 8.150 nan 0.000 0.453 25 G N 0.197 109.001 108.800 0.007 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 1.399 176.299 174.900 0.001 0.000 1.115 25 G CA 1.033 46.133 45.100 0.001 0.000 0.757 25 G HN 0.539 nan 8.290 nan 0.000 0.560 26 I N 1.194 121.766 120.570 0.004 0.000 2.194 26 I HA -0.171 3.999 4.170 0.000 0.000 0.246 26 I C 3.068 179.186 176.117 0.002 0.000 1.093 26 I CA 1.104 62.406 61.300 0.004 0.000 1.355 26 I CB -0.554 37.449 38.000 0.005 0.000 1.046 26 I HN 0.255 nan 8.210 nan 0.000 0.413 27 G N 1.668 110.467 108.800 -0.001 0.000 2.511 27 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 27 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 27 G C -0.564 174.333 174.900 -0.006 0.000 1.218 27 G CA 0.864 45.961 45.100 -0.005 0.000 0.788 27 G HN 0.297 nan 8.290 nan 0.000 0.560 28 P HA -0.044 nan 4.420 nan 0.000 0.218 28 P C 2.079 179.379 177.300 0.001 0.000 1.148 28 P CA 1.675 64.767 63.100 -0.013 0.000 0.822 28 P CB -0.445 31.238 31.700 -0.028 0.000 0.784 29 G N -0.268 108.533 108.800 0.003 0.000 2.446 29 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 29 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 29 G C 1.618 176.531 174.900 0.021 0.000 1.168 29 G CA 0.872 45.978 45.100 0.010 0.000 0.771 29 G HN 0.155 nan 8.290 nan 0.000 0.551 30 V N 1.465 121.391 119.914 0.020 0.000 2.270 30 V HA -0.040 4.080 4.120 0.000 0.000 0.245 30 V C 3.159 179.286 176.094 0.055 0.000 1.043 30 V CA 2.115 64.433 62.300 0.032 0.000 1.014 30 V CB -1.162 30.670 31.823 0.015 0.000 0.645 30 V HN 0.439 nan 8.190 nan 0.000 0.447 31 G N -1.116 107.707 108.800 0.038 0.000 2.418 31 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 31 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 31 G C 1.511 176.472 174.900 0.102 0.000 1.158 31 G CA 0.797 45.930 45.100 0.056 0.000 0.771 31 G HN 0.559 nan 8.290 nan 0.000 0.545 32 Q N -0.012 119.824 119.800 0.061 0.000 2.172 32 Q HA 0.041 4.381 4.340 0.000 0.000 0.200 32 Q C 2.803 178.835 176.000 0.054 0.000 0.964 32 Q CA 0.807 56.640 55.803 0.051 0.000 0.855 32 Q CB -0.237 28.514 28.738 0.022 0.000 0.918 32 Q HN 0.453 nan 8.270 nan 0.000 0.444 33 G N 0.179 109.015 108.800 0.060 0.000 2.418 33 G HA2 -0.307 3.653 3.960 0.000 0.000 0.217 33 G HA3 -0.307 3.653 3.960 0.000 0.000 0.217 33 G C 1.175 176.111 174.900 0.060 0.000 1.158 33 G CA 0.715 45.844 45.100 0.048 0.000 0.771 33 G HN 0.389 nan 8.290 nan 0.000 0.545 34 Y N 1.958 122.255 120.300 -0.005 0.000 2.145 34 Y HA 0.018 4.568 4.550 0.000 0.000 0.286 34 Y C 2.907 178.805 175.900 -0.004 0.000 1.145 34 Y CA 1.562 59.659 58.100 -0.004 0.000 1.148 34 Y CB -0.377 38.081 38.460 -0.004 0.000 0.981 34 Y HN 0.238 nan 8.280 nan 0.000 0.507 35 A N 0.588 123.448 122.820 0.066 0.000 1.940 35 A HA -0.143 4.177 4.320 0.000 0.000 0.219 35 A C 2.387 179.914 177.584 -0.094 0.000 1.176 35 A CA 1.890 53.915 52.037 -0.019 0.000 0.631 35 A CB -1.476 17.561 19.000 0.062 0.000 0.814 35 A HN 0.641 nan 8.150 nan 0.000 0.446 36 A N -0.536 122.245 122.820 -0.064 0.000 1.930 36 A HA 0.163 4.483 4.320 0.000 0.000 0.217 36 A C 2.390 179.913 177.584 -0.100 0.000 1.175 36 A CA 1.791 53.791 52.037 -0.062 0.000 0.627 36 A CB -1.292 17.689 19.000 -0.033 0.000 0.815 36 A HN 0.703 nan 8.150 nan 0.000 0.443 37 G N -0.197 108.513 108.800 -0.150 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 1.581 176.357 174.900 -0.207 0.000 1.158 37 G CA 1.006 46.003 45.100 -0.172 0.000 0.771 37 G HN 0.396 nan 8.290 nan 0.000 0.545 38 K N 0.962 121.180 120.400 -0.303 0.000 2.155 38 K HA 0.140 4.460 4.320 0.000 0.000 0.203 38 K C 2.791 179.312 176.600 -0.131 0.000 1.052 38 K CA 1.034 57.173 56.287 -0.246 0.000 0.948 38 K CB -0.648 31.671 32.500 -0.300 0.000 0.728 38 K HN 0.271 nan 8.250 nan 0.000 0.448 39 A N 1.077 123.832 122.820 -0.108 0.000 1.930 39 A HA -0.091 4.229 4.320 0.000 0.000 0.217 39 A C 2.495 180.045 177.584 -0.056 0.000 1.175 39 A CA 1.299 53.297 52.037 -0.065 0.000 0.627 39 A CB -0.579 18.392 19.000 -0.050 0.000 0.815 39 A HN 0.040 nan 8.150 nan 0.000 0.443 40 V N 0.067 119.943 119.914 -0.063 0.000 2.295 40 V HA -0.272 3.849 4.120 0.000 0.000 0.246 40 V C 2.534 178.600 176.094 -0.047 0.000 1.049 40 V CA 2.325 64.595 62.300 -0.049 0.000 1.024 40 V CB -0.649 31.144 31.823 -0.050 0.000 0.648 40 V HN 0.791 nan 8.190 nan 0.000 0.447 41 E N -0.302 119.863 120.200 -0.060 0.000 2.153 41 E HA -0.194 4.156 4.350 0.000 0.000 0.194 41 E C 2.262 178.839 176.600 -0.039 0.000 0.988 41 E CA 1.500 57.870 56.400 -0.050 0.000 0.811 41 E CB -0.025 29.637 29.700 -0.063 0.000 0.746 41 E HN 0.567 nan 8.360 nan 0.000 0.466 42 S N -0.249 115.426 115.700 -0.042 0.000 2.406 42 S HA -0.087 4.383 4.470 0.000 0.000 0.224 42 S C 2.010 176.596 174.600 -0.023 0.000 1.030 42 S CA 0.873 59.054 58.200 -0.031 0.000 0.958 42 S CB 0.276 63.458 63.200 -0.032 0.000 0.811 42 S HN 0.421 nan 8.310 nan 0.000 0.489 43 V N 0.182 120.081 119.914 -0.024 0.000 2.809 43 V HA 0.155 4.275 4.120 0.000 0.000 0.256 43 V C 2.144 178.228 176.094 -0.017 0.000 1.080 43 V CA 1.209 63.498 62.300 -0.019 0.000 1.102 43 V CB -1.238 30.574 31.823 -0.019 0.000 0.705 43 V HN 0.365 nan 8.190 nan 0.000 0.475 44 A N 1.066 123.875 122.820 -0.019 0.000 1.929 44 A HA -0.033 4.287 4.320 0.000 0.000 0.216 44 A C 2.418 179.994 177.584 -0.013 0.000 1.176 44 A CA 1.624 53.651 52.037 -0.016 0.000 0.628 44 A CB -0.401 18.588 19.000 -0.018 0.000 0.816 44 A HN 0.572 nan 8.150 nan 0.000 0.444 45 R N -1.143 119.349 120.500 -0.014 0.000 2.254 45 R HA 0.119 4.459 4.340 0.000 0.000 0.195 45 R C -0.216 176.078 176.300 -0.010 0.000 0.957 45 R CA 0.434 56.527 56.100 -0.011 0.000 1.024 45 R CB 0.324 30.617 30.300 -0.012 0.000 0.952 45 R HN 0.371 nan 8.270 nan 0.000 0.484 46 Q N -0.309 119.485 119.800 -0.011 0.000 3.394 46 Q HA 0.191 4.531 4.340 0.000 0.000 0.285 46 Q C -2.364 173.631 176.000 -0.009 0.000 0.866 46 Q CA -1.512 54.285 55.803 -0.009 0.000 0.844 46 Q CB 1.671 30.403 28.738 -0.009 0.000 1.472 46 Q HN 0.004 nan 8.270 nan 0.000 0.401 47 P HA -0.212 nan 4.420 nan 0.000 0.218 47 P C 0.668 177.964 177.300 -0.007 0.000 1.146 47 P CA 1.457 64.552 63.100 -0.008 0.000 0.813 47 P CB 0.485 32.181 31.700 -0.007 0.000 0.778 48 E N 0.217 120.413 120.200 -0.006 0.000 2.106 48 E HA -0.069 4.281 4.350 0.000 0.000 0.192 48 E C 1.804 178.401 176.600 -0.005 0.000 0.984 48 E CA 1.300 57.697 56.400 -0.005 0.000 0.806 48 E CB -1.235 28.462 29.700 -0.004 0.000 0.750 48 E HN 0.176 nan 8.360 nan 0.000 0.458 49 A N 1.008 123.824 122.820 -0.006 0.000 2.359 49 A HA 0.067 4.387 4.320 0.000 0.000 0.240 49 A C 1.693 179.273 177.584 -0.007 0.000 1.306 49 A CA 0.132 52.166 52.037 -0.006 0.000 0.898 49 A CB -0.501 18.495 19.000 -0.006 0.000 0.956 49 A HN 0.116 nan 8.150 nan 0.000 0.497 50 K N 0.140 120.536 120.400 -0.008 0.000 2.063 50 K HA -0.150 4.170 4.320 0.000 0.000 0.208 50 K C 1.979 178.574 176.600 -0.008 0.000 1.048 50 K CA 1.635 57.917 56.287 -0.009 0.000 0.928 50 K CB -0.434 32.061 32.500 -0.008 0.000 0.713 50 K HN 0.421 nan 8.250 nan 0.000 0.442 51 G N 1.017 109.814 108.800 -0.006 0.000 2.459 51 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 51 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 51 G C 1.080 175.977 174.900 -0.005 0.000 1.183 51 G CA 1.212 46.309 45.100 -0.005 0.000 0.776 51 G HN 0.333 nan 8.290 nan 0.000 0.552 52 D N 0.346 120.743 120.400 -0.004 0.000 2.144 52 D HA -0.034 4.606 4.640 0.000 0.000 0.199 52 D C 2.542 178.839 176.300 -0.005 0.000 0.984 52 D CA 0.332 54.330 54.000 -0.003 0.000 0.834 52 D CB -0.119 40.679 40.800 -0.003 0.000 0.955 52 D HN 0.368 nan 8.370 nan 0.000 0.465 53 I N 0.406 120.972 120.570 -0.007 0.000 2.179 53 I HA -0.218 3.952 4.170 0.000 0.000 0.242 53 I C 2.313 178.424 176.117 -0.011 0.000 1.088 53 I CA 0.838 62.132 61.300 -0.010 0.000 1.357 53 I CB -0.017 37.974 38.000 -0.014 0.000 1.051 53 I HN -0.038 nan 8.210 nan 0.000 0.409 54 I N 0.075 120.639 120.570 -0.010 0.000 2.406 54 I HA -0.218 3.952 4.170 0.000 0.000 0.249 54 I C 2.713 178.826 176.117 -0.006 0.000 1.122 54 I CA 1.311 62.605 61.300 -0.009 0.000 1.431 54 I CB -0.221 37.773 38.000 -0.009 0.000 1.087 54 I HN 0.295 nan 8.210 nan 0.000 0.424 55 S N -0.304 115.393 115.700 -0.005 0.000 2.387 55 S HA -0.139 4.331 4.470 0.000 0.000 0.226 55 S C 1.945 176.544 174.600 -0.001 0.000 1.026 55 S CA 1.586 59.785 58.200 -0.003 0.000 0.972 55 S CB -0.665 62.534 63.200 -0.002 0.000 0.814 55 S HN 0.317 nan 8.310 nan 0.000 0.477 56 T N 2.169 116.723 114.554 -0.001 0.000 2.857 56 T HA 0.094 4.444 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 1.361 63.462 62.100 0.002 0.000 1.139 56 T CB -0.369 68.501 68.868 0.002 0.000 0.874 56 T HN 0.452 nan 8.240 nan 0.000 0.455 57 M N 0.894 120.493 119.600 -0.002 0.000 2.117 57 M HA -0.098 4.382 4.480 0.000 0.000 0.262 57 M C 2.109 178.409 176.300 0.000 0.000 1.065 57 M CA 1.578 56.877 55.300 -0.002 0.000 1.114 57 M CB -0.244 32.350 32.600 -0.011 0.000 1.361 57 M HN 0.081 nan 8.290 nan 0.000 0.408 58 V N 0.769 120.682 119.914 -0.002 0.000 2.358 58 V HA -0.272 3.848 4.120 0.000 0.000 0.246 58 V C 2.403 178.496 176.094 -0.001 0.000 1.047 58 V CA 1.513 63.812 62.300 -0.002 0.000 1.035 58 V CB -0.655 31.166 31.823 -0.003 0.000 0.658 58 V HN 0.558 nan 8.190 nan 0.000 0.452 59 L N 0.330 121.553 121.223 0.001 0.000 1.994 59 L HA -0.128 4.212 4.340 0.000 0.000 0.208 59 L C 2.425 179.297 176.870 0.004 0.000 1.071 59 L CA 2.274 57.115 54.840 0.002 0.000 0.745 59 L CB -0.958 41.103 42.059 0.004 0.000 0.892 59 L HN 0.448 nan 8.230 nan 0.000 0.431 60 G N -1.355 107.450 108.800 0.008 0.000 2.408 60 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 60 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 60 G C 1.408 176.315 174.900 0.011 0.000 1.150 60 G CA 0.393 45.501 45.100 0.013 0.000 0.776 60 G HN 0.466 nan 8.290 nan 0.000 0.542 61 Q N 0.030 119.835 119.800 0.008 0.000 2.119 61 Q HA 0.057 4.397 4.340 0.000 0.000 0.201 61 Q C 3.038 179.033 176.000 -0.009 0.000 0.972 61 Q CA 1.017 56.822 55.803 0.004 0.000 0.847 61 Q CB -0.219 28.521 28.738 0.003 0.000 0.903 61 Q HN 0.469 nan 8.270 nan 0.000 0.433 62 A N 0.381 123.195 122.820 -0.010 0.000 1.908 62 A HA -0.168 4.152 4.320 0.000 0.000 0.218 62 A C 2.314 179.881 177.584 -0.029 0.000 1.181 62 A CA 1.474 53.500 52.037 -0.019 0.000 0.627 62 A CB -0.811 18.182 19.000 -0.011 0.000 0.818 62 A HN 0.222 nan 8.150 nan 0.000 0.445 63 V N -0.241 119.662 119.914 -0.018 0.000 2.332 63 V HA -0.255 3.865 4.120 0.000 0.000 0.248 63 V C 2.959 179.029 176.094 -0.040 0.000 1.055 63 V CA 1.965 64.252 62.300 -0.022 0.000 1.038 63 V CB -1.098 30.722 31.823 -0.004 0.000 0.651 63 V HN 0.619 nan 8.190 nan 0.000 0.450 64 A N -0.375 122.427 122.820 -0.030 0.000 2.168 64 A HA -0.164 4.156 4.320 0.000 0.000 0.215 64 A C 2.102 179.648 177.584 -0.063 0.000 1.152 64 A CA 1.530 53.546 52.037 -0.035 0.000 0.716 64 A CB -0.376 18.618 19.000 -0.010 0.000 0.794 64 A HN 0.571 nan 8.150 nan 0.000 0.465 65 E N 0.600 120.756 120.200 -0.074 0.000 2.358 65 E HA -0.097 4.253 4.350 0.000 0.000 0.195 65 E C 2.026 178.519 176.600 -0.177 0.000 1.010 65 E CA 1.183 57.527 56.400 -0.093 0.000 0.856 65 E CB -0.280 29.379 29.700 -0.068 0.000 0.795 65 E HN 0.652 nan 8.360 nan 0.000 0.504 66 S N -0.779 114.773 115.700 -0.247 0.000 2.368 66 S HA -0.217 4.253 4.470 0.000 0.000 0.225 66 S C 2.170 176.207 174.600 -0.938 0.000 1.030 66 S CA 1.699 59.594 58.200 -0.508 0.000 0.999 66 S CB -1.255 61.683 63.200 -0.437 0.000 0.844 66 S HN 0.424 nan 8.310 nan 0.000 0.459 67 T N -1.378 112.815 114.554 -0.601 0.000 2.995 67 T HA 0.187 4.537 4.350 0.000 0.000 0.269 67 T C 1.943 176.532 174.700 -0.185 0.000 1.091 67 T CA 0.962 62.824 62.100 -0.396 0.000 1.128 67 T CB -1.007 67.817 68.868 -0.072 0.000 0.891 67 T HN 0.483 nan 8.240 nan 0.000 0.492 68 G N 1.911 110.609 108.800 -0.169 0.000 2.402 68 G HA2 -0.038 3.922 3.960 0.000 0.000 0.216 68 G HA3 -0.038 3.922 3.960 0.000 0.000 0.216 68 G C 1.447 176.305 174.900 -0.070 0.000 1.162 68 G CA 0.590 45.641 45.100 -0.082 0.000 0.777 68 G HN 0.454 nan 8.290 nan 0.000 0.539 69 I N 0.280 120.768 120.570 -0.138 0.000 2.315 69 I HA -0.066 4.104 4.170 0.000 0.000 0.248 69 I C 2.495 178.647 176.117 0.059 0.000 1.117 69 I CA 0.523 61.786 61.300 -0.062 0.000 1.404 69 I CB -1.232 36.714 38.000 -0.090 0.000 1.071 69 I HN 0.135 nan 8.210 nan 0.000 0.419 70 Y N 1.267 121.574 120.300 0.012 0.000 2.145 70 Y HA -0.148 4.402 4.550 -0.000 0.000 0.286 70 Y C 3.017 178.925 175.900 0.014 0.000 1.145 70 Y CA 0.838 58.945 58.100 0.012 0.000 1.148 70 Y CB -1.466 37.001 38.460 0.010 0.000 0.981 70 Y HN 0.095 nan 8.280 nan 0.000 0.507 71 S N 0.001 115.803 115.700 0.171 0.000 2.368 71 S HA -0.153 4.317 4.470 0.000 0.000 0.225 71 S C 2.109 176.755 174.600 0.078 0.000 1.030 71 S CA 1.168 59.430 58.200 0.102 0.000 0.999 71 S CB -0.684 62.558 63.200 0.069 0.000 0.844 71 S HN 0.342 nan 8.310 nan 0.000 0.459 72 L N 1.730 122.994 121.223 0.067 0.000 2.046 72 L HA -0.030 4.310 4.340 0.000 0.000 0.208 72 L C 2.126 179.039 176.870 0.072 0.000 1.077 72 L CA 1.593 56.468 54.840 0.059 0.000 0.747 72 L CB -0.709 41.377 42.059 0.045 0.000 0.896 72 L HN 0.127 nan 8.230 nan 0.000 0.432 73 V N -0.342 119.623 119.914 0.086 0.000 2.358 73 V HA -0.259 3.861 4.120 0.000 0.000 0.246 73 V C 2.507 178.639 176.094 0.064 0.000 1.047 73 V CA 1.467 63.814 62.300 0.079 0.000 1.035 73 V CB -0.519 31.360 31.823 0.094 0.000 0.658 73 V HN 0.367 nan 8.190 nan 0.000 0.452 74 I N 0.542 121.151 120.570 0.065 0.000 2.315 74 I HA -0.174 3.996 4.170 0.000 0.000 0.248 74 I C 2.661 178.804 176.117 0.043 0.000 1.117 74 I CA 1.867 63.194 61.300 0.046 0.000 1.404 74 I CB -1.526 36.505 38.000 0.052 0.000 1.071 74 I HN 0.307 nan 8.210 nan 0.000 0.419 75 A N 0.688 123.538 122.820 0.051 0.000 1.930 75 A HA -0.127 4.193 4.320 0.000 0.000 0.217 75 A C 2.349 179.960 177.584 0.043 0.000 1.175 75 A CA 1.155 53.217 52.037 0.041 0.000 0.627 75 A CB -0.724 18.301 19.000 0.041 0.000 0.815 75 A HN 0.403 nan 8.150 nan 0.000 0.443 76 L N -0.797 120.474 121.223 0.079 0.000 2.217 76 L HA -0.050 4.290 4.340 0.000 0.000 0.211 76 L C 2.295 179.244 176.870 0.131 0.000 1.107 76 L CA 0.564 55.494 54.840 0.149 0.000 0.783 76 L CB -0.340 41.821 42.059 0.171 0.000 0.919 76 L HN 0.367 nan 8.230 nan 0.000 0.442 77 I N -0.362 120.246 120.570 0.064 0.000 2.286 77 I HA -0.279 3.891 4.170 0.000 0.000 0.245 77 I C 2.307 178.422 176.117 -0.005 0.000 1.104 77 I CA 1.222 62.537 61.300 0.026 0.000 1.397 77 I CB -0.079 37.913 38.000 -0.013 0.000 1.072 77 I HN 0.183 nan 8.210 nan 0.000 0.417 78 L N 0.067 121.286 121.223 -0.007 0.000 2.131 78 L HA -0.201 4.139 4.340 0.000 0.000 0.210 78 L C 2.338 179.184 176.870 -0.040 0.000 1.092 78 L CA 1.156 55.992 54.840 -0.006 0.000 0.759 78 L CB -0.330 41.750 42.059 0.035 0.000 0.903 78 L HN 0.289 nan 8.230 nan 0.000 0.435 79 L N -2.354 118.809 121.223 -0.100 0.000 2.202 79 L HA -0.102 4.238 4.340 0.000 0.000 0.205 79 L C 1.650 178.302 176.870 -0.364 0.000 1.083 79 L CA 1.203 55.865 54.840 -0.296 0.000 0.790 79 L CB -0.183 41.567 42.059 -0.514 0.000 0.942 79 L HN 0.243 nan 8.230 nan 0.000 0.452 80 Y N -1.318 118.983 120.300 0.003 0.000 2.471 80 Y HA 0.403 4.953 4.550 0.000 0.000 0.249 80 Y C 1.030 176.924 175.900 -0.009 0.000 1.116 80 Y CA -0.021 58.078 58.100 -0.001 0.000 1.240 80 Y CB 0.839 39.299 38.460 -0.001 0.000 1.251 80 Y HN 0.011 nan 8.280 nan 0.000 0.527 81 A N 0.442 123.325 122.820 0.104 0.000 3.106 81 A HA 0.133 4.453 4.320 0.000 0.000 0.227 81 A C -0.668 176.905 177.584 -0.019 0.000 0.920 81 A CA -0.526 51.537 52.037 0.043 0.000 1.088 81 A CB -0.382 18.639 19.000 0.036 0.000 1.233 81 A HN 0.194 nan 8.150 nan 0.000 0.503 82 N N 1.746 120.433 118.700 -0.022 0.000 2.411 82 N HA 0.071 4.811 4.740 0.000 0.000 0.265 82 N C -1.750 173.686 175.510 -0.123 0.000 1.266 82 N CA -0.383 52.626 53.050 -0.068 0.000 0.889 82 N CB 1.252 39.740 38.487 0.002 0.000 1.069 82 N HN 0.159 nan 8.380 nan 0.000 0.476 83 P HA 0.114 nan 4.420 nan 0.000 0.255 83 P C 0.575 177.709 177.300 -0.277 0.000 1.248 83 P CA 0.513 63.424 63.100 -0.316 0.000 0.807 83 P CB 0.096 31.529 31.700 -0.444 0.000 1.150 84 F N 0.125 120.080 119.950 0.009 0.000 2.317 84 F HA -0.073 4.454 4.527 0.000 0.000 0.293 84 F C 2.371 178.178 175.800 0.011 0.000 1.085 84 F CA 0.437 58.442 58.000 0.009 0.000 1.390 84 F CB -0.831 38.174 39.000 0.008 0.000 1.077 84 F HN -0.278 nan 8.300 nan 0.000 0.517 85 V N -1.403 118.617 119.914 0.175 0.000 2.469 85 V HA -0.125 3.995 4.120 0.000 0.000 0.251 85 V C 2.155 178.295 176.094 0.077 0.000 1.064 85 V CA 2.078 64.445 62.300 0.110 0.000 1.066 85 V CB -1.747 30.122 31.823 0.076 0.000 0.667 85 V HN 0.324 nan 8.190 nan 0.000 0.461 86 G N 0.059 108.894 108.800 0.059 0.000 2.511 86 G HA2 0.022 3.982 3.960 0.000 0.000 0.217 86 G HA3 0.022 3.982 3.960 0.000 0.000 0.217 86 G C 1.461 176.389 174.900 0.047 0.000 1.133 86 G CA 0.638 45.762 45.100 0.040 0.000 0.792 86 G HN 0.545 nan 8.290 nan 0.000 0.539 87 L N 0.186 121.452 121.223 0.072 0.000 2.492 87 L HA 0.275 4.615 4.340 0.000 0.000 0.223 87 L C 0.726 177.634 176.870 0.064 0.000 1.132 87 L CA -0.176 54.708 54.840 0.073 0.000 0.850 87 L CB -0.178 41.948 42.059 0.112 0.000 0.966 87 L HN 0.083 nan 8.230 nan 0.000 0.454 88 L N 0.793 122.055 121.223 0.066 0.000 2.360 88 L HA 0.437 4.777 4.340 0.000 0.000 0.276 88 L C 0.806 177.698 176.870 0.036 0.000 1.121 88 L CA 0.183 55.053 54.840 0.050 0.000 0.845 88 L CB 0.336 42.429 42.059 0.056 0.000 1.143 88 L HN 0.243 nan 8.230 nan 0.000 0.452 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 45.111 45.100 0.019 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925