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_H 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 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.128 0.000 0.988 1 M CB 0.000 32.470 32.600 -0.216 0.000 1.302 2 D N 2.820 123.239 120.400 0.031 0.000 2.340 2 D HA 0.371 5.004 4.640 -0.013 0.000 0.251 2 D C 0.693 177.047 176.300 0.090 0.000 1.080 2 D CA -0.707 53.332 54.000 0.064 0.000 0.971 2 D CB 0.939 41.789 40.800 0.083 0.000 1.137 2 D HN 0.697 nan 8.370 nan 0.000 0.475 3 M N 0.901 120.542 119.600 0.068 0.000 2.229 3 M HA 0.038 4.510 4.480 -0.013 0.000 0.264 3 M C 1.335 177.687 176.300 0.086 0.000 1.063 3 M CA 1.118 56.457 55.300 0.066 0.000 1.114 3 M CB -0.683 31.944 32.600 0.046 0.000 1.387 3 M HN 0.602 nan 8.290 nan 0.000 0.420 4 L N -0.626 120.651 121.223 0.089 0.000 2.093 4 L HA -0.077 4.255 4.340 -0.013 0.000 0.208 4 L C 2.120 179.053 176.870 0.105 0.000 1.085 4 L CA 1.831 56.714 54.840 0.071 0.000 0.755 4 L CB -1.072 41.011 42.059 0.041 0.000 0.904 4 L HN 0.431 nan 8.230 nan 0.000 0.435 5 F N -0.403 119.547 119.950 -0.000 0.000 2.146 5 F HA -0.191 4.328 4.527 -0.014 0.000 0.298 5 F C 2.308 178.105 175.800 -0.005 0.000 1.096 5 F CA 1.112 59.109 58.000 -0.003 0.000 1.275 5 F CB -0.033 38.964 39.000 -0.005 0.000 1.008 5 F HN 0.191 nan 8.300 nan 0.000 0.480 6 A N 0.262 123.247 122.820 0.275 0.000 1.877 6 A HA -0.205 4.107 4.320 -0.013 0.000 0.216 6 A C 2.122 179.777 177.584 0.117 0.000 1.186 6 A CA 1.748 53.876 52.037 0.151 0.000 0.620 6 A CB -0.615 18.430 19.000 0.074 0.000 0.822 6 A HN 0.375 nan 8.150 nan 0.000 0.443 7 K N -0.906 119.552 120.400 0.098 0.000 2.097 7 K HA -0.095 4.217 4.320 -0.013 0.000 0.206 7 K C 2.101 178.735 176.600 0.057 0.000 1.049 7 K CA 1.675 58.005 56.287 0.071 0.000 0.933 7 K CB -0.382 32.151 32.500 0.055 0.000 0.717 7 K HN 0.463 nan 8.250 nan 0.000 0.442 8 T N 0.965 115.551 114.554 0.052 0.000 2.708 8 T HA -0.125 4.218 4.350 -0.013 0.000 0.266 8 T C 1.974 176.687 174.700 0.022 0.000 1.037 8 T CA 1.659 63.761 62.100 0.003 0.000 1.146 8 T CB -0.162 68.653 68.868 -0.088 0.000 0.865 8 T HN 0.236 nan 8.240 nan 0.000 0.435 9 V N -0.144 119.817 119.914 0.080 0.000 2.788 9 V HA 0.057 4.170 4.120 -0.013 0.000 0.251 9 V C 2.265 178.372 176.094 0.022 0.000 1.068 9 V CA 0.908 63.248 62.300 0.068 0.000 1.090 9 V CB -0.716 31.187 31.823 0.134 0.000 0.710 9 V HN 0.288 nan 8.190 nan 0.000 0.467 10 V N 0.302 120.229 119.914 0.022 0.000 2.358 10 V HA -0.124 3.989 4.120 -0.013 0.000 0.246 10 V C 2.556 178.669 176.094 0.031 0.000 1.047 10 V CA 2.443 64.735 62.300 -0.013 0.000 1.035 10 V CB -0.267 31.565 31.823 0.015 0.000 0.658 10 V HN 0.536 nan 8.190 nan 0.000 0.452 11 L N -0.365 120.886 121.223 0.047 0.000 2.109 11 L HA -0.048 4.284 4.340 -0.013 0.000 0.207 11 L C 2.691 179.574 176.870 0.021 0.000 1.086 11 L CA 1.301 56.169 54.840 0.046 0.000 0.760 11 L CB -0.760 41.316 42.059 0.029 0.000 0.910 11 L HN 0.342 nan 8.230 nan 0.000 0.437 12 A N 0.274 123.098 122.820 0.008 0.000 1.902 12 A HA -0.182 4.130 4.320 -0.013 0.000 0.217 12 A C 2.501 180.085 177.584 0.000 0.000 1.181 12 A CA 1.784 53.820 52.037 -0.002 0.000 0.623 12 A CB -0.642 18.354 19.000 -0.008 0.000 0.818 12 A HN 0.394 nan 8.150 nan 0.000 0.443 13 A N -0.904 121.914 122.820 -0.004 0.000 1.969 13 A HA 0.006 4.319 4.320 -0.013 0.000 0.218 13 A C 2.382 179.973 177.584 0.013 0.000 1.169 13 A CA 1.832 53.861 52.037 -0.014 0.000 0.635 13 A CB -0.625 18.341 19.000 -0.056 0.000 0.810 13 A HN 0.431 nan 8.150 nan 0.000 0.445 14 S N -0.241 115.485 115.700 0.043 0.000 2.387 14 S HA 0.043 4.506 4.470 -0.013 0.000 0.226 14 S C 2.289 176.914 174.600 0.042 0.000 1.026 14 S CA 0.956 59.209 58.200 0.088 0.000 0.972 14 S CB -0.326 62.955 63.200 0.134 0.000 0.814 14 S HN 0.767 nan 8.310 nan 0.000 0.477 15 A N 1.157 123.986 122.820 0.015 0.000 1.877 15 A HA -0.043 4.269 4.320 -0.013 0.000 0.216 15 A C 2.311 179.898 177.584 0.004 0.000 1.186 15 A CA 1.464 53.499 52.037 -0.003 0.000 0.620 15 A CB -0.906 18.086 19.000 -0.013 0.000 0.822 15 A HN 0.336 nan 8.150 nan 0.000 0.443 16 V N -0.064 119.854 119.914 0.007 0.000 2.343 16 V HA -0.177 3.935 4.120 -0.013 0.000 0.247 16 V C 2.815 178.918 176.094 0.016 0.000 1.051 16 V CA 1.982 64.287 62.300 0.007 0.000 1.036 16 V CB -1.416 30.409 31.823 0.004 0.000 0.654 16 V HN 0.618 nan 8.190 nan 0.000 0.451 17 G N -0.549 108.267 108.800 0.026 0.000 2.422 17 G HA2 -0.194 3.759 3.960 -0.013 0.000 0.218 17 G HA3 -0.194 3.759 3.960 -0.013 0.000 0.218 17 G C 1.748 176.671 174.900 0.039 0.000 1.146 17 G CA 1.057 46.181 45.100 0.039 0.000 0.769 17 G HN 0.606 nan 8.290 nan 0.000 0.547 18 A N 0.850 123.690 122.820 0.034 0.000 1.898 18 A HA 0.216 4.528 4.320 -0.013 0.000 0.216 18 A C 2.716 180.313 177.584 0.021 0.000 1.181 18 A CA 1.972 54.025 52.037 0.027 0.000 0.620 18 A CB -1.050 17.957 19.000 0.011 0.000 0.819 18 A HN 0.499 nan 8.150 nan 0.000 0.442 19 G N -1.024 107.785 108.800 0.014 0.000 2.418 19 G HA2 -0.158 3.794 3.960 -0.013 0.000 0.217 19 G HA3 -0.158 3.794 3.960 -0.013 0.000 0.217 19 G C 1.553 176.463 174.900 0.016 0.000 1.158 19 G CA 1.667 46.775 45.100 0.013 0.000 0.771 19 G HN 0.427 nan 8.290 nan 0.000 0.545 20 T N 1.593 116.158 114.554 0.018 0.000 2.788 20 T HA 0.038 4.380 4.350 -0.013 0.000 0.268 20 T C 2.803 177.518 174.700 0.025 0.000 1.044 20 T CA 1.390 63.502 62.100 0.020 0.000 1.139 20 T CB -0.322 68.558 68.868 0.020 0.000 0.867 20 T HN 0.370 nan 8.240 nan 0.000 0.454 21 A N 1.790 124.629 122.820 0.031 0.000 1.972 21 A HA -0.043 4.270 4.320 -0.013 0.000 0.219 21 A C 2.152 179.757 177.584 0.035 0.000 1.169 21 A CA 1.192 53.252 52.037 0.038 0.000 0.635 21 A CB -0.522 18.505 19.000 0.046 0.000 0.810 21 A HN 0.316 nan 8.150 nan 0.000 0.446 22 M N -0.288 119.329 119.600 0.029 0.000 2.549 22 M HA 0.058 4.531 4.480 -0.013 0.000 0.260 22 M C 1.704 178.016 176.300 0.020 0.000 1.076 22 M CA 0.595 55.910 55.300 0.025 0.000 1.090 22 M CB -1.199 31.414 32.600 0.021 0.000 1.418 22 M HN 0.431 nan 8.290 nan 0.000 0.486 23 I N 0.222 120.803 120.570 0.019 0.000 2.567 23 I HA -0.233 3.929 4.170 -0.013 0.000 0.257 23 I C 2.379 178.505 176.117 0.015 0.000 1.184 23 I CA 0.796 62.105 61.300 0.016 0.000 1.451 23 I CB -0.537 37.472 38.000 0.015 0.000 1.089 23 I HN 0.213 nan 8.210 nan 0.000 0.441 24 A N 1.025 123.857 122.820 0.020 0.000 2.070 24 A HA -0.119 4.194 4.320 -0.013 0.000 0.220 24 A C 2.405 179.994 177.584 0.007 0.000 1.159 24 A CA 1.576 53.623 52.037 0.018 0.000 0.656 24 A CB -1.192 17.826 19.000 0.029 0.000 0.800 24 A HN 0.469 nan 8.150 nan 0.000 0.453 25 G N 0.088 108.892 108.800 0.006 0.000 2.501 25 G HA2 -0.188 3.765 3.960 -0.013 0.000 0.220 25 G HA3 -0.188 3.765 3.960 -0.013 0.000 0.220 25 G C 1.377 176.278 174.900 0.001 0.000 1.114 25 G CA 0.974 46.075 45.100 0.000 0.000 0.757 25 G HN 0.536 nan 8.290 nan 0.000 0.559 26 I N 1.171 121.743 120.570 0.004 0.000 2.208 26 I HA -0.155 4.007 4.170 -0.013 0.000 0.245 26 I C 3.055 179.173 176.117 0.002 0.000 1.097 26 I CA 1.077 62.379 61.300 0.004 0.000 1.363 26 I CB -0.497 37.506 38.000 0.005 0.000 1.051 26 I HN 0.252 nan 8.210 nan 0.000 0.413 27 G N 1.688 110.488 108.800 -0.001 0.000 2.511 27 G HA2 -0.192 3.761 3.960 -0.013 0.000 0.216 27 G HA3 -0.192 3.761 3.960 -0.013 0.000 0.216 27 G C -0.567 174.330 174.900 -0.005 0.000 1.218 27 G CA 0.812 45.910 45.100 -0.004 0.000 0.788 27 G HN 0.294 nan 8.290 nan 0.000 0.560 28 P HA -0.048 nan 4.420 nan 0.000 0.217 28 P C 2.060 179.361 177.300 0.001 0.000 1.148 28 P CA 1.678 64.771 63.100 -0.012 0.000 0.828 28 P CB -0.432 31.251 31.700 -0.028 0.000 0.783 29 G N -0.323 108.479 108.800 0.003 0.000 2.421 29 G HA2 -0.225 3.727 3.960 -0.013 0.000 0.216 29 G HA3 -0.225 3.727 3.960 -0.013 0.000 0.216 29 G C 1.614 176.527 174.900 0.022 0.000 1.171 29 G CA 0.786 45.892 45.100 0.010 0.000 0.775 29 G HN 0.152 nan 8.290 nan 0.000 0.543 30 V N 1.508 121.435 119.914 0.021 0.000 2.244 30 V HA -0.049 4.064 4.120 -0.013 0.000 0.244 30 V C 3.168 179.296 176.094 0.057 0.000 1.042 30 V CA 2.135 64.454 62.300 0.033 0.000 1.006 30 V CB -1.188 30.644 31.823 0.016 0.000 0.641 30 V HN 0.432 nan 8.190 nan 0.000 0.446 31 G N -1.168 107.656 108.800 0.040 0.000 2.418 31 G HA2 -0.273 3.679 3.960 -0.013 0.000 0.217 31 G HA3 -0.273 3.679 3.960 -0.013 0.000 0.217 31 G C 1.514 176.476 174.900 0.104 0.000 1.158 31 G CA 0.835 45.970 45.100 0.058 0.000 0.771 31 G HN 0.562 nan 8.290 nan 0.000 0.545 32 Q N -0.051 119.786 119.800 0.062 0.000 2.172 32 Q HA 0.037 4.369 4.340 -0.013 0.000 0.200 32 Q C 2.807 178.839 176.000 0.053 0.000 0.964 32 Q CA 0.807 56.641 55.803 0.051 0.000 0.855 32 Q CB -0.222 28.529 28.738 0.022 0.000 0.918 32 Q HN 0.459 nan 8.270 nan 0.000 0.444 33 G N 0.096 108.932 108.800 0.060 0.000 2.408 33 G HA2 -0.300 3.652 3.960 -0.013 0.000 0.217 33 G HA3 -0.300 3.652 3.960 -0.013 0.000 0.217 33 G C 1.169 176.103 174.900 0.057 0.000 1.150 33 G CA 0.638 45.767 45.100 0.047 0.000 0.776 33 G HN 0.385 nan 8.290 nan 0.000 0.542 34 Y N 1.975 122.272 120.300 -0.005 0.000 2.145 34 Y HA 0.009 4.551 4.550 -0.013 0.000 0.286 34 Y C 2.901 178.798 175.900 -0.004 0.000 1.145 34 Y CA 1.568 59.666 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 0.237 nan 8.280 nan 0.000 0.507 35 A N 0.621 123.481 122.820 0.066 0.000 1.940 35 A HA -0.146 4.167 4.320 -0.013 0.000 0.219 35 A C 2.397 179.924 177.584 -0.096 0.000 1.176 35 A CA 1.901 53.928 52.037 -0.018 0.000 0.631 35 A CB -1.497 17.540 19.000 0.063 0.000 0.814 35 A HN 0.644 nan 8.150 nan 0.000 0.446 36 A N -0.525 122.256 122.820 -0.065 0.000 1.933 36 A HA 0.141 4.453 4.320 -0.013 0.000 0.218 36 A C 2.389 179.911 177.584 -0.102 0.000 1.175 36 A CA 1.846 53.845 52.037 -0.063 0.000 0.628 36 A CB -1.299 17.681 19.000 -0.034 0.000 0.814 36 A HN 0.713 nan 8.150 nan 0.000 0.444 37 G N -0.285 108.422 108.800 -0.155 0.000 2.422 37 G HA2 -0.182 3.771 3.960 -0.013 0.000 0.218 37 G HA3 -0.182 3.771 3.960 -0.013 0.000 0.218 37 G C 1.579 176.356 174.900 -0.206 0.000 1.146 37 G CA 0.975 45.971 45.100 -0.173 0.000 0.769 37 G HN 0.403 nan 8.290 nan 0.000 0.547 38 K N 0.957 121.177 120.400 -0.300 0.000 2.155 38 K HA 0.151 4.463 4.320 -0.013 0.000 0.203 38 K C 2.791 179.314 176.600 -0.130 0.000 1.052 38 K CA 1.005 57.147 56.287 -0.242 0.000 0.948 38 K CB -0.614 31.709 32.500 -0.295 0.000 0.728 38 K HN 0.267 nan 8.250 nan 0.000 0.448 39 A N 1.136 123.892 122.820 -0.107 0.000 1.898 39 A HA -0.098 4.215 4.320 -0.013 0.000 0.216 39 A C 2.493 180.044 177.584 -0.056 0.000 1.181 39 A CA 1.359 53.357 52.037 -0.065 0.000 0.620 39 A CB -0.607 18.363 19.000 -0.050 0.000 0.819 39 A HN 0.042 nan 8.150 nan 0.000 0.442 40 V N 0.077 119.953 119.914 -0.063 0.000 2.343 40 V HA -0.266 3.846 4.120 -0.013 0.000 0.247 40 V C 2.530 178.596 176.094 -0.047 0.000 1.051 40 V CA 2.312 64.582 62.300 -0.049 0.000 1.036 40 V CB -0.645 31.148 31.823 -0.050 0.000 0.654 40 V HN 0.795 nan 8.190 nan 0.000 0.451 41 E N -0.284 119.880 120.200 -0.060 0.000 2.150 41 E HA -0.182 4.160 4.350 -0.013 0.000 0.193 41 E C 2.243 178.819 176.600 -0.039 0.000 0.985 41 E CA 1.445 57.815 56.400 -0.050 0.000 0.814 41 E CB -0.008 29.655 29.700 -0.063 0.000 0.752 41 E HN 0.571 nan 8.360 nan 0.000 0.466 42 S N -0.206 115.470 115.700 -0.041 0.000 2.406 42 S HA -0.083 4.380 4.470 -0.013 0.000 0.224 42 S C 2.013 176.600 174.600 -0.023 0.000 1.030 42 S CA 0.856 59.038 58.200 -0.030 0.000 0.958 42 S CB 0.318 63.500 63.200 -0.031 0.000 0.811 42 S HN 0.417 nan 8.310 nan 0.000 0.489 43 V N 0.212 120.112 119.914 -0.024 0.000 2.719 43 V HA 0.152 4.265 4.120 -0.013 0.000 0.252 43 V C 2.196 178.281 176.094 -0.017 0.000 1.065 43 V CA 1.189 63.478 62.300 -0.019 0.000 1.086 43 V CB -1.280 30.532 31.823 -0.019 0.000 0.700 43 V HN 0.362 nan 8.190 nan 0.000 0.467 44 A N 0.510 123.319 122.820 -0.019 0.000 1.898 44 A HA -0.087 4.225 4.320 -0.013 0.000 0.216 44 A C 2.478 180.054 177.584 -0.013 0.000 1.181 44 A CA 1.756 53.783 52.037 -0.016 0.000 0.620 44 A CB -0.542 18.448 19.000 -0.018 0.000 0.819 44 A HN 0.491 nan 8.150 nan 0.000 0.442 45 R N -0.828 119.663 120.500 -0.014 0.000 2.119 45 R HA 0.017 4.350 4.340 -0.013 0.000 0.222 45 R C -0.043 176.251 176.300 -0.010 0.000 1.088 45 R CA 1.014 57.107 56.100 -0.012 0.000 0.984 45 R CB 0.079 30.371 30.300 -0.012 0.000 0.884 45 R HN 0.619 nan 8.270 nan 0.000 0.447 46 Q N -0.695 119.098 119.800 -0.010 0.000 3.484 46 Q HA 0.200 4.533 4.340 -0.013 0.000 0.255 46 Q C -2.414 173.581 176.000 -0.009 0.000 0.909 46 Q CA -1.515 54.283 55.803 -0.009 0.000 0.774 46 Q CB 1.797 30.530 28.738 -0.008 0.000 1.431 46 Q HN 0.005 nan 8.270 nan 0.000 0.423 47 P HA -0.228 nan 4.420 nan 0.000 0.218 47 P C 0.611 177.906 177.300 -0.007 0.000 1.146 47 P CA 1.501 64.597 63.100 -0.008 0.000 0.813 47 P CB 0.385 32.081 31.700 -0.007 0.000 0.778 48 E N 0.131 120.328 120.200 -0.006 0.000 2.150 48 E HA -0.064 4.278 4.350 -0.013 0.000 0.193 48 E C 1.720 178.316 176.600 -0.005 0.000 0.985 48 E CA 1.278 57.675 56.400 -0.005 0.000 0.814 48 E CB -1.190 28.508 29.700 -0.004 0.000 0.752 48 E HN 0.191 nan 8.360 nan 0.000 0.466 49 A N 0.920 123.737 122.820 -0.006 0.000 2.411 49 A HA 0.120 4.432 4.320 -0.013 0.000 0.251 49 A C 1.654 179.234 177.584 -0.007 0.000 1.317 49 A CA -0.034 52.000 52.037 -0.006 0.000 0.904 49 A CB -0.417 18.579 19.000 -0.006 0.000 0.993 49 A HN 0.113 nan 8.150 nan 0.000 0.504 50 K N 0.158 120.554 120.400 -0.007 0.000 2.063 50 K HA -0.137 4.175 4.320 -0.013 0.000 0.208 50 K C 1.960 178.556 176.600 -0.007 0.000 1.048 50 K CA 1.640 57.922 56.287 -0.008 0.000 0.928 50 K CB -0.411 32.084 32.500 -0.008 0.000 0.713 50 K HN 0.415 nan 8.250 nan 0.000 0.442 51 G N 0.978 109.774 108.800 -0.006 0.000 2.459 51 G HA2 -0.263 3.689 3.960 -0.013 0.000 0.217 51 G HA3 -0.263 3.689 3.960 -0.013 0.000 0.217 51 G C 1.068 175.966 174.900 -0.004 0.000 1.183 51 G CA 1.169 46.266 45.100 -0.005 0.000 0.776 51 G HN 0.331 nan 8.290 nan 0.000 0.552 52 D N 0.364 120.762 120.400 -0.004 0.000 2.144 52 D HA -0.029 4.604 4.640 -0.013 0.000 0.200 52 D C 2.545 178.842 176.300 -0.004 0.000 0.978 52 D CA 0.314 54.312 54.000 -0.003 0.000 0.833 52 D CB -0.115 40.684 40.800 -0.002 0.000 0.961 52 D HN 0.366 nan 8.370 nan 0.000 0.470 53 I N 0.453 121.019 120.570 -0.007 0.000 2.179 53 I HA -0.219 3.943 4.170 -0.013 0.000 0.242 53 I C 2.311 178.422 176.117 -0.010 0.000 1.088 53 I CA 0.850 62.144 61.300 -0.010 0.000 1.357 53 I CB -0.027 37.964 38.000 -0.014 0.000 1.051 53 I HN -0.037 nan 8.210 nan 0.000 0.409 54 I N 0.073 120.637 120.570 -0.009 0.000 2.406 54 I HA -0.217 3.945 4.170 -0.013 0.000 0.249 54 I C 2.714 178.827 176.117 -0.006 0.000 1.122 54 I CA 1.320 62.614 61.300 -0.009 0.000 1.431 54 I CB -0.230 37.765 38.000 -0.009 0.000 1.087 54 I HN 0.301 nan 8.210 nan 0.000 0.424 55 S N -0.252 115.445 115.700 -0.004 0.000 2.387 55 S HA -0.136 4.326 4.470 -0.013 0.000 0.226 55 S C 1.950 176.550 174.600 -0.001 0.000 1.026 55 S CA 1.568 59.766 58.200 -0.002 0.000 0.972 55 S CB -0.671 62.528 63.200 -0.002 0.000 0.814 55 S HN 0.317 nan 8.310 nan 0.000 0.477 56 T N 2.234 116.788 114.554 -0.001 0.000 2.857 56 T HA 0.080 4.422 4.350 -0.013 0.000 0.266 56 T C 1.713 176.415 174.700 0.003 0.000 1.048 56 T CA 1.392 63.493 62.100 0.002 0.000 1.139 56 T CB -0.374 68.496 68.868 0.003 0.000 0.874 56 T HN 0.467 nan 8.240 nan 0.000 0.455 57 M N 0.933 120.533 119.600 -0.001 0.000 2.086 57 M HA -0.093 4.379 4.480 -0.013 0.000 0.261 57 M C 2.113 178.414 176.300 0.001 0.000 1.067 57 M CA 1.578 56.877 55.300 -0.002 0.000 1.116 57 M CB -0.256 32.338 32.600 -0.010 0.000 1.348 57 M HN 0.075 nan 8.290 nan 0.000 0.407 58 V N 0.863 120.776 119.914 -0.002 0.000 2.427 58 V HA -0.276 3.837 4.120 -0.013 0.000 0.248 58 V C 2.418 178.512 176.094 -0.000 0.000 1.051 58 V CA 1.554 63.853 62.300 -0.002 0.000 1.048 58 V CB -0.695 31.126 31.823 -0.003 0.000 0.666 58 V HN 0.566 nan 8.190 nan 0.000 0.456 59 L N 0.319 121.542 121.223 0.001 0.000 1.994 59 L HA -0.106 4.226 4.340 -0.013 0.000 0.208 59 L C 2.445 179.317 176.870 0.004 0.000 1.071 59 L CA 2.224 57.066 54.840 0.003 0.000 0.745 59 L CB -0.981 41.081 42.059 0.004 0.000 0.892 59 L HN 0.442 nan 8.230 nan 0.000 0.431 60 G N -1.228 107.577 108.800 0.009 0.000 2.422 60 G HA2 -0.274 3.679 3.960 -0.013 0.000 0.218 60 G HA3 -0.274 3.679 3.960 -0.013 0.000 0.218 60 G C 1.409 176.315 174.900 0.011 0.000 1.146 60 G CA 0.450 45.558 45.100 0.014 0.000 0.769 60 G HN 0.474 nan 8.290 nan 0.000 0.547 61 Q N 0.005 119.810 119.800 0.008 0.000 2.123 61 Q HA 0.074 4.407 4.340 -0.013 0.000 0.199 61 Q C 3.036 179.031 176.000 -0.009 0.000 0.966 61 Q CA 0.972 56.778 55.803 0.004 0.000 0.845 61 Q CB -0.210 28.530 28.738 0.003 0.000 0.907 61 Q HN 0.473 nan 8.270 nan 0.000 0.439 62 A N 0.386 123.200 122.820 -0.010 0.000 1.908 62 A HA -0.158 4.155 4.320 -0.013 0.000 0.218 62 A C 2.306 179.873 177.584 -0.028 0.000 1.181 62 A CA 1.389 53.415 52.037 -0.019 0.000 0.627 62 A CB -0.727 18.266 19.000 -0.011 0.000 0.818 62 A HN 0.216 nan 8.150 nan 0.000 0.445 63 V N -0.251 119.653 119.914 -0.018 0.000 2.343 63 V HA -0.237 3.876 4.120 -0.013 0.000 0.247 63 V C 2.978 179.049 176.094 -0.039 0.000 1.051 63 V CA 1.899 64.187 62.300 -0.021 0.000 1.036 63 V CB -1.104 30.717 31.823 -0.004 0.000 0.654 63 V HN 0.611 nan 8.190 nan 0.000 0.451 64 A N -0.285 122.518 122.820 -0.028 0.000 2.121 64 A HA -0.192 4.121 4.320 -0.013 0.000 0.218 64 A C 2.111 179.657 177.584 -0.063 0.000 1.154 64 A CA 1.655 53.671 52.037 -0.034 0.000 0.679 64 A CB -0.398 18.596 19.000 -0.010 0.000 0.795 64 A HN 0.576 nan 8.150 nan 0.000 0.458 65 E N 0.611 120.766 120.200 -0.074 0.000 2.358 65 E HA -0.101 4.241 4.350 -0.013 0.000 0.195 65 E C 2.040 178.532 176.600 -0.179 0.000 1.010 65 E CA 1.211 57.554 56.400 -0.094 0.000 0.856 65 E CB -0.289 29.370 29.700 -0.068 0.000 0.795 65 E HN 0.663 nan 8.360 nan 0.000 0.504 66 S N -0.747 114.803 115.700 -0.250 0.000 2.368 66 S HA -0.222 4.241 4.470 -0.013 0.000 0.225 66 S C 2.180 176.211 174.600 -0.948 0.000 1.030 66 S CA 1.747 59.636 58.200 -0.518 0.000 0.999 66 S CB -1.293 61.639 63.200 -0.447 0.000 0.844 66 S HN 0.428 nan 8.310 nan 0.000 0.459 67 T N -1.329 112.863 114.554 -0.603 0.000 2.995 67 T HA 0.176 4.519 4.350 -0.013 0.000 0.269 67 T C 1.946 176.535 174.700 -0.185 0.000 1.091 67 T CA 0.998 62.865 62.100 -0.388 0.000 1.128 67 T CB -1.052 67.778 68.868 -0.063 0.000 0.891 67 T HN 0.490 nan 8.240 nan 0.000 0.492 68 G N 1.938 110.636 108.800 -0.170 0.000 2.402 68 G HA2 -0.044 3.908 3.960 -0.013 0.000 0.216 68 G HA3 -0.044 3.908 3.960 -0.013 0.000 0.216 68 G C 1.449 176.304 174.900 -0.074 0.000 1.162 68 G CA 0.609 45.658 45.100 -0.084 0.000 0.777 68 G HN 0.454 nan 8.290 nan 0.000 0.539 69 I N 0.299 120.782 120.570 -0.145 0.000 2.315 69 I HA -0.074 4.089 4.170 -0.013 0.000 0.248 69 I C 2.504 178.651 176.117 0.050 0.000 1.117 69 I CA 0.536 61.794 61.300 -0.071 0.000 1.404 69 I CB -1.243 36.697 38.000 -0.100 0.000 1.071 69 I HN 0.137 nan 8.210 nan 0.000 0.419 70 Y N 1.252 121.560 120.300 0.012 0.000 2.145 70 Y HA -0.143 4.410 4.550 0.005 0.000 0.286 70 Y C 3.015 178.923 175.900 0.014 0.000 1.145 70 Y CA 0.840 58.947 58.100 0.011 0.000 1.148 70 Y CB -1.477 36.989 38.460 0.010 0.000 0.981 70 Y HN 0.090 nan 8.280 nan 0.000 0.507 71 S N 0.047 115.850 115.700 0.172 0.000 2.370 71 S HA -0.162 4.301 4.470 -0.013 0.000 0.226 71 S C 2.107 176.753 174.600 0.077 0.000 1.033 71 S CA 1.231 59.492 58.200 0.102 0.000 1.011 71 S CB -0.693 62.548 63.200 0.068 0.000 0.852 71 S HN 0.343 nan 8.310 nan 0.000 0.457 72 L N 1.689 122.952 121.223 0.066 0.000 2.046 72 L HA -0.023 4.309 4.340 -0.013 0.000 0.208 72 L C 2.130 179.042 176.870 0.071 0.000 1.077 72 L CA 1.589 56.464 54.840 0.058 0.000 0.747 72 L CB -0.719 41.366 42.059 0.043 0.000 0.896 72 L HN 0.129 nan 8.230 nan 0.000 0.432 73 V N -0.322 119.643 119.914 0.085 0.000 2.358 73 V HA -0.255 3.858 4.120 -0.013 0.000 0.246 73 V C 2.505 178.637 176.094 0.064 0.000 1.047 73 V CA 1.445 63.792 62.300 0.080 0.000 1.035 73 V CB -0.511 31.369 31.823 0.095 0.000 0.658 73 V HN 0.366 nan 8.190 nan 0.000 0.452 74 I N 0.537 121.146 120.570 0.065 0.000 2.315 74 I HA -0.165 3.998 4.170 -0.013 0.000 0.248 74 I C 2.647 178.789 176.117 0.042 0.000 1.117 74 I CA 1.848 63.176 61.300 0.045 0.000 1.404 74 I CB -1.529 36.502 38.000 0.051 0.000 1.071 74 I HN 0.306 nan 8.210 nan 0.000 0.419 75 A N 0.684 123.533 122.820 0.049 0.000 1.930 75 A HA -0.111 4.201 4.320 -0.013 0.000 0.217 75 A C 2.345 179.952 177.584 0.038 0.000 1.175 75 A CA 1.086 53.146 52.037 0.038 0.000 0.627 75 A CB -0.699 18.323 19.000 0.038 0.000 0.815 75 A HN 0.397 nan 8.150 nan 0.000 0.443 76 L N -0.761 120.507 121.223 0.075 0.000 2.217 76 L HA -0.053 4.279 4.340 -0.013 0.000 0.211 76 L C 2.291 179.236 176.870 0.125 0.000 1.107 76 L CA 0.568 55.493 54.840 0.142 0.000 0.783 76 L CB -0.352 41.810 42.059 0.172 0.000 0.919 76 L HN 0.364 nan 8.230 nan 0.000 0.442 77 I N -0.344 120.263 120.570 0.061 0.000 2.233 77 I HA -0.282 3.880 4.170 -0.013 0.000 0.243 77 I C 2.321 178.433 176.117 -0.007 0.000 1.093 77 I CA 1.242 62.556 61.300 0.024 0.000 1.380 77 I CB -0.091 37.901 38.000 -0.014 0.000 1.067 77 I HN 0.183 nan 8.210 nan 0.000 0.413 78 L N 0.077 121.293 121.223 -0.011 0.000 2.131 78 L HA -0.207 4.126 4.340 -0.013 0.000 0.210 78 L C 2.342 179.185 176.870 -0.044 0.000 1.092 78 L CA 1.194 56.028 54.840 -0.010 0.000 0.759 78 L CB -0.342 41.736 42.059 0.031 0.000 0.903 78 L HN 0.290 nan 8.230 nan 0.000 0.435 79 L N -2.419 118.740 121.223 -0.107 0.000 2.202 79 L HA -0.100 4.233 4.340 -0.013 0.000 0.205 79 L C 1.594 178.245 176.870 -0.365 0.000 1.083 79 L CA 1.174 55.832 54.840 -0.303 0.000 0.790 79 L CB -0.150 41.590 42.059 -0.531 0.000 0.942 79 L HN 0.250 nan 8.230 nan 0.000 0.452 80 Y N -1.398 118.903 120.300 0.002 0.000 2.471 80 Y HA 0.403 4.944 4.550 -0.015 0.000 0.249 80 Y C 0.999 176.893 175.900 -0.010 0.000 1.116 80 Y CA -0.071 58.028 58.100 -0.001 0.000 1.240 80 Y CB 0.893 39.353 38.460 -0.001 0.000 1.251 80 Y HN -0.006 nan 8.280 nan 0.000 0.527 81 A N 0.536 123.420 122.820 0.107 0.000 3.106 81 A HA 0.145 4.457 4.320 -0.013 0.000 0.227 81 A C -0.709 176.863 177.584 -0.020 0.000 0.920 81 A CA -0.515 51.547 52.037 0.043 0.000 1.088 81 A CB -0.362 18.660 19.000 0.035 0.000 1.233 81 A HN 0.194 nan 8.150 nan 0.000 0.503 82 N N 1.730 120.417 118.700 -0.023 0.000 2.440 82 N HA 0.086 4.818 4.740 -0.013 0.000 0.265 82 N C -1.772 173.663 175.510 -0.125 0.000 1.239 82 N CA -0.476 52.532 53.050 -0.070 0.000 0.909 82 N CB 1.281 39.768 38.487 0.000 0.000 1.066 82 N HN 0.155 nan 8.380 nan 0.000 0.474 83 P HA 0.115 nan 4.420 nan 0.000 0.251 83 P C 0.570 177.708 177.300 -0.270 0.000 1.223 83 P CA 0.535 63.445 63.100 -0.317 0.000 0.796 83 P CB 0.100 31.531 31.700 -0.448 0.000 1.068 84 F N 0.078 120.033 119.950 0.009 0.000 2.317 84 F HA -0.072 4.446 4.527 -0.014 0.000 0.293 84 F C 2.376 178.183 175.800 0.011 0.000 1.085 84 F CA 0.415 58.421 58.000 0.009 0.000 1.390 84 F CB -0.853 38.152 39.000 0.008 0.000 1.077 84 F HN -0.281 nan 8.300 nan 0.000 0.517 85 V N -1.293 118.727 119.914 0.177 0.000 2.469 85 V HA -0.146 3.967 4.120 -0.013 0.000 0.251 85 V C 2.142 178.282 176.094 0.077 0.000 1.064 85 V CA 2.121 64.487 62.300 0.110 0.000 1.066 85 V CB -1.757 30.111 31.823 0.076 0.000 0.667 85 V HN 0.328 nan 8.190 nan 0.000 0.461 86 G N 0.016 108.851 108.800 0.059 0.000 2.511 86 G HA2 0.024 3.977 3.960 -0.013 0.000 0.217 86 G HA3 0.024 3.977 3.960 -0.013 0.000 0.217 86 G C 1.466 176.394 174.900 0.047 0.000 1.133 86 G CA 0.647 45.771 45.100 0.040 0.000 0.792 86 G HN 0.545 nan 8.290 nan 0.000 0.539 87 L N 0.199 121.465 121.223 0.072 0.000 2.492 87 L HA 0.270 4.602 4.340 -0.013 0.000 0.223 87 L C 0.727 177.635 176.870 0.063 0.000 1.132 87 L CA -0.167 54.717 54.840 0.073 0.000 0.850 87 L CB -0.182 41.945 42.059 0.112 0.000 0.966 87 L HN 0.082 nan 8.230 nan 0.000 0.454 88 L N 0.872 122.135 121.223 0.066 0.000 2.360 88 L HA 0.316 4.648 4.340 -0.013 0.000 0.276 88 L C 1.149 178.040 176.870 0.036 0.000 1.121 88 L CA 0.088 54.958 54.840 0.050 0.000 0.845 88 L CB 0.094 42.187 42.059 0.056 0.000 1.143 88 L HN 0.253 nan 8.230 nan 0.000 0.452 89 G N 0.000 108.815 108.800 0.026 0.000 5.446 89 G HA2 0.000 3.952 3.960 -0.013 0.000 0.244 89 G HA3 0.000 3.952 3.960 -0.013 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