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_S 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 -0.031 0.000 1.140 1 M CA 0.000 55.225 55.300 -0.125 0.000 0.988 1 M CB 0.000 32.475 32.600 -0.209 0.000 1.302 2 D N 2.807 123.227 120.400 0.033 0.000 2.340 2 D HA 0.376 5.016 4.640 0.001 0.000 0.251 2 D C 0.688 177.043 176.300 0.091 0.000 1.080 2 D CA -0.710 53.329 54.000 0.065 0.000 0.971 2 D CB 0.943 41.793 40.800 0.084 0.000 1.137 2 D HN 0.695 nan 8.370 nan 0.000 0.475 3 M N 0.884 120.526 119.600 0.069 0.000 2.229 3 M HA 0.038 4.518 4.480 0.001 0.000 0.264 3 M C 1.335 177.686 176.300 0.085 0.000 1.063 3 M CA 1.117 56.457 55.300 0.066 0.000 1.114 3 M CB -0.677 31.950 32.600 0.045 0.000 1.387 3 M HN 0.596 nan 8.290 nan 0.000 0.420 4 L N -0.616 120.660 121.223 0.087 0.000 2.093 4 L HA -0.076 4.265 4.340 0.001 0.000 0.208 4 L C 2.107 179.038 176.870 0.101 0.000 1.085 4 L CA 1.830 56.712 54.840 0.069 0.000 0.755 4 L CB -1.084 40.999 42.059 0.039 0.000 0.904 4 L HN 0.433 nan 8.230 nan 0.000 0.435 5 F N -0.399 119.551 119.950 -0.000 0.000 2.146 5 F HA -0.175 4.352 4.527 0.000 0.000 0.298 5 F C 2.319 178.116 175.800 -0.005 0.000 1.096 5 F CA 1.127 59.125 58.000 -0.004 0.000 1.275 5 F CB -0.040 38.957 39.000 -0.005 0.000 1.008 5 F HN 0.182 nan 8.300 nan 0.000 0.480 6 A N 0.215 123.200 122.820 0.275 0.000 1.877 6 A HA -0.208 4.112 4.320 0.001 0.000 0.216 6 A C 2.129 179.783 177.584 0.117 0.000 1.186 6 A CA 1.754 53.882 52.037 0.152 0.000 0.620 6 A CB -0.619 18.426 19.000 0.076 0.000 0.822 6 A HN 0.375 nan 8.150 nan 0.000 0.443 7 K N -0.957 119.501 120.400 0.097 0.000 2.097 7 K HA -0.092 4.228 4.320 0.001 0.000 0.206 7 K C 2.112 178.746 176.600 0.056 0.000 1.049 7 K CA 1.655 57.984 56.287 0.070 0.000 0.933 7 K CB -0.360 32.173 32.500 0.054 0.000 0.717 7 K HN 0.468 nan 8.250 nan 0.000 0.442 8 T N 0.936 115.520 114.554 0.050 0.000 2.708 8 T HA -0.129 4.222 4.350 0.001 0.000 0.266 8 T C 1.961 176.674 174.700 0.021 0.000 1.037 8 T CA 1.685 63.786 62.100 0.001 0.000 1.146 8 T CB -0.163 68.650 68.868 -0.092 0.000 0.865 8 T HN 0.233 nan 8.240 nan 0.000 0.435 9 V N -0.172 119.789 119.914 0.078 0.000 2.788 9 V HA 0.058 4.178 4.120 0.001 0.000 0.251 9 V C 2.279 178.386 176.094 0.022 0.000 1.068 9 V CA 0.895 63.235 62.300 0.067 0.000 1.090 9 V CB -0.732 31.170 31.823 0.133 0.000 0.710 9 V HN 0.288 nan 8.190 nan 0.000 0.467 10 V N 0.363 120.290 119.914 0.022 0.000 2.358 10 V HA -0.142 3.978 4.120 0.001 0.000 0.246 10 V C 2.575 178.688 176.094 0.033 0.000 1.047 10 V CA 2.498 64.790 62.300 -0.012 0.000 1.035 10 V CB -0.307 31.526 31.823 0.016 0.000 0.658 10 V HN 0.539 nan 8.190 nan 0.000 0.452 11 L N -0.363 120.889 121.223 0.048 0.000 2.109 11 L HA -0.055 4.285 4.340 0.001 0.000 0.207 11 L C 2.690 179.573 176.870 0.021 0.000 1.086 11 L CA 1.311 56.178 54.840 0.046 0.000 0.760 11 L CB -0.769 41.307 42.059 0.028 0.000 0.910 11 L HN 0.344 nan 8.230 nan 0.000 0.437 12 A N 0.266 123.091 122.820 0.008 0.000 1.933 12 A HA -0.174 4.146 4.320 0.001 0.000 0.218 12 A C 2.502 180.086 177.584 0.000 0.000 1.175 12 A CA 1.766 53.802 52.037 -0.002 0.000 0.628 12 A CB -0.629 18.366 19.000 -0.008 0.000 0.814 12 A HN 0.393 nan 8.150 nan 0.000 0.444 13 A N -0.906 121.912 122.820 -0.003 0.000 1.969 13 A HA 0.009 4.330 4.320 0.001 0.000 0.218 13 A C 2.374 179.966 177.584 0.013 0.000 1.169 13 A CA 1.801 53.831 52.037 -0.013 0.000 0.635 13 A CB -0.633 18.335 19.000 -0.054 0.000 0.810 13 A HN 0.427 nan 8.150 nan 0.000 0.445 14 S N -0.253 115.473 115.700 0.044 0.000 2.402 14 S HA 0.033 4.503 4.470 0.001 0.000 0.229 14 S C 2.256 176.881 174.600 0.043 0.000 1.021 14 S CA 0.984 59.237 58.200 0.088 0.000 0.974 14 S CB -0.295 62.984 63.200 0.131 0.000 0.800 14 S HN 0.766 nan 8.310 nan 0.000 0.484 15 A N 1.047 123.876 122.820 0.016 0.000 1.898 15 A HA -0.008 4.312 4.320 0.001 0.000 0.216 15 A C 2.297 179.884 177.584 0.005 0.000 1.181 15 A CA 1.285 53.321 52.037 -0.002 0.000 0.620 15 A CB -0.826 18.166 19.000 -0.012 0.000 0.819 15 A HN 0.334 nan 8.150 nan 0.000 0.442 16 V N -0.017 119.901 119.914 0.007 0.000 2.343 16 V HA -0.177 3.944 4.120 0.001 0.000 0.247 16 V C 2.803 178.906 176.094 0.016 0.000 1.051 16 V CA 1.989 64.294 62.300 0.008 0.000 1.036 16 V CB -1.388 30.438 31.823 0.004 0.000 0.654 16 V HN 0.609 nan 8.190 nan 0.000 0.451 17 G N -0.609 108.207 108.800 0.027 0.000 2.408 17 G HA2 -0.164 3.796 3.960 0.001 0.000 0.217 17 G HA3 -0.164 3.796 3.960 0.001 0.000 0.217 17 G C 1.746 176.670 174.900 0.040 0.000 1.150 17 G CA 1.005 46.129 45.100 0.040 0.000 0.776 17 G HN 0.601 nan 8.290 nan 0.000 0.542 18 A N 0.892 123.733 122.820 0.034 0.000 1.873 18 A HA 0.207 4.527 4.320 0.001 0.000 0.215 18 A C 2.708 180.305 177.584 0.023 0.000 1.186 18 A CA 1.980 54.033 52.037 0.028 0.000 0.616 18 A CB -1.037 17.970 19.000 0.013 0.000 0.823 18 A HN 0.488 nan 8.150 nan 0.000 0.442 19 G N -1.152 107.658 108.800 0.016 0.000 2.422 19 G HA2 -0.138 3.822 3.960 0.001 0.000 0.218 19 G HA3 -0.138 3.822 3.960 0.001 0.000 0.218 19 G C 1.541 176.451 174.900 0.017 0.000 1.146 19 G CA 1.641 46.749 45.100 0.014 0.000 0.769 19 G HN 0.428 nan 8.290 nan 0.000 0.547 20 T N 1.509 116.075 114.554 0.019 0.000 2.821 20 T HA 0.071 4.421 4.350 0.001 0.000 0.267 20 T C 2.809 177.524 174.700 0.026 0.000 1.046 20 T CA 1.316 63.428 62.100 0.020 0.000 1.139 20 T CB -0.288 68.592 68.868 0.020 0.000 0.871 20 T HN 0.361 nan 8.240 nan 0.000 0.454 21 A N 1.834 124.673 122.820 0.032 0.000 1.933 21 A HA -0.046 4.274 4.320 0.001 0.000 0.218 21 A C 2.162 179.768 177.584 0.036 0.000 1.175 21 A CA 1.198 53.258 52.037 0.039 0.000 0.628 21 A CB -0.527 18.501 19.000 0.047 0.000 0.814 21 A HN 0.309 nan 8.150 nan 0.000 0.444 22 M N -0.236 119.382 119.600 0.030 0.000 2.549 22 M HA 0.023 4.503 4.480 0.001 0.000 0.260 22 M C 1.758 178.070 176.300 0.020 0.000 1.076 22 M CA 0.631 55.946 55.300 0.026 0.000 1.090 22 M CB -1.258 31.355 32.600 0.022 0.000 1.418 22 M HN 0.433 nan 8.290 nan 0.000 0.486 23 I N 0.238 120.820 120.570 0.020 0.000 2.530 23 I HA -0.250 3.921 4.170 0.001 0.000 0.257 23 I C 2.372 178.499 176.117 0.016 0.000 1.179 23 I CA 0.864 62.174 61.300 0.016 0.000 1.440 23 I CB -0.577 37.433 38.000 0.016 0.000 1.087 23 I HN 0.216 nan 8.210 nan 0.000 0.440 24 A N 1.022 123.855 122.820 0.020 0.000 2.070 24 A HA -0.112 4.209 4.320 0.001 0.000 0.220 24 A C 2.421 180.009 177.584 0.008 0.000 1.159 24 A CA 1.556 53.604 52.037 0.019 0.000 0.656 24 A CB -1.188 17.830 19.000 0.030 0.000 0.800 24 A HN 0.469 nan 8.150 nan 0.000 0.453 25 G N 0.212 109.016 108.800 0.007 0.000 2.479 25 G HA2 -0.213 3.747 3.960 0.001 0.000 0.220 25 G HA3 -0.213 3.747 3.960 0.001 0.000 0.220 25 G C 1.395 176.296 174.900 0.001 0.000 1.115 25 G CA 1.021 46.121 45.100 0.001 0.000 0.757 25 G HN 0.537 nan 8.290 nan 0.000 0.560 26 I N 1.210 121.782 120.570 0.004 0.000 2.194 26 I HA -0.180 3.990 4.170 0.001 0.000 0.246 26 I C 3.065 179.183 176.117 0.002 0.000 1.093 26 I CA 1.124 62.427 61.300 0.004 0.000 1.355 26 I CB -0.552 37.451 38.000 0.005 0.000 1.046 26 I HN 0.255 nan 8.210 nan 0.000 0.413 27 G N 1.614 110.414 108.800 -0.001 0.000 2.511 27 G HA2 -0.198 3.762 3.960 0.001 0.000 0.216 27 G HA3 -0.198 3.762 3.960 0.001 0.000 0.216 27 G C -0.555 174.342 174.900 -0.005 0.000 1.218 27 G CA 0.866 45.964 45.100 -0.004 0.000 0.788 27 G HN 0.295 nan 8.290 nan 0.000 0.560 28 P HA -0.053 nan 4.420 nan 0.000 0.217 28 P C 2.088 179.389 177.300 0.001 0.000 1.148 28 P CA 1.704 64.797 63.100 -0.012 0.000 0.828 28 P CB -0.449 31.235 31.700 -0.027 0.000 0.783 29 G N -0.318 108.484 108.800 0.003 0.000 2.446 29 G HA2 -0.242 3.718 3.960 0.001 0.000 0.217 29 G HA3 -0.242 3.718 3.960 0.001 0.000 0.217 29 G C 1.618 176.531 174.900 0.021 0.000 1.168 29 G CA 0.890 45.996 45.100 0.010 0.000 0.771 29 G HN 0.157 nan 8.290 nan 0.000 0.551 30 V N 1.459 121.386 119.914 0.021 0.000 2.244 30 V HA -0.038 4.082 4.120 0.001 0.000 0.244 30 V C 3.166 179.293 176.094 0.055 0.000 1.042 30 V CA 2.114 64.433 62.300 0.032 0.000 1.006 30 V CB -1.175 30.657 31.823 0.015 0.000 0.641 30 V HN 0.438 nan 8.190 nan 0.000 0.446 31 G N -1.150 107.673 108.800 0.038 0.000 2.418 31 G HA2 -0.270 3.690 3.960 0.001 0.000 0.217 31 G HA3 -0.270 3.690 3.960 0.001 0.000 0.217 31 G C 1.513 176.474 174.900 0.102 0.000 1.158 31 G CA 0.812 45.946 45.100 0.055 0.000 0.771 31 G HN 0.559 nan 8.290 nan 0.000 0.545 32 Q N -0.042 119.795 119.800 0.062 0.000 2.172 32 Q HA 0.040 4.381 4.340 0.001 0.000 0.200 32 Q C 2.804 178.837 176.000 0.054 0.000 0.964 32 Q CA 0.790 56.624 55.803 0.051 0.000 0.855 32 Q CB -0.214 28.537 28.738 0.022 0.000 0.918 32 Q HN 0.458 nan 8.270 nan 0.000 0.444 33 G N 0.132 108.969 108.800 0.062 0.000 2.402 33 G HA2 -0.303 3.657 3.960 0.001 0.000 0.216 33 G HA3 -0.303 3.657 3.960 0.001 0.000 0.216 33 G C 1.172 176.109 174.900 0.061 0.000 1.162 33 G CA 0.664 45.794 45.100 0.050 0.000 0.777 33 G HN 0.387 nan 8.290 nan 0.000 0.539 34 Y N 1.977 122.274 120.300 -0.005 0.000 2.145 34 Y HA 0.008 4.558 4.550 0.001 0.000 0.286 34 Y C 2.905 178.802 175.900 -0.004 0.000 1.145 34 Y CA 1.574 59.672 58.100 -0.004 0.000 1.148 34 Y CB -0.365 38.093 38.460 -0.004 0.000 0.981 34 Y HN 0.238 nan 8.280 nan 0.000 0.507 35 A N 0.595 123.458 122.820 0.072 0.000 1.940 35 A HA -0.144 4.177 4.320 0.001 0.000 0.219 35 A C 2.388 179.916 177.584 -0.094 0.000 1.176 35 A CA 1.887 53.914 52.037 -0.017 0.000 0.631 35 A CB -1.482 17.555 19.000 0.061 0.000 0.814 35 A HN 0.641 nan 8.150 nan 0.000 0.446 36 A N -0.570 122.212 122.820 -0.063 0.000 1.930 36 A HA 0.162 4.482 4.320 0.001 0.000 0.217 36 A C 2.366 179.891 177.584 -0.099 0.000 1.175 36 A CA 1.790 53.790 52.037 -0.062 0.000 0.627 36 A CB -1.234 17.746 19.000 -0.032 0.000 0.815 36 A HN 0.694 nan 8.150 nan 0.000 0.443 37 G N -0.254 108.456 108.800 -0.151 0.000 2.408 37 G HA2 -0.167 3.793 3.960 0.001 0.000 0.217 37 G HA3 -0.167 3.793 3.960 0.001 0.000 0.217 37 G C 1.573 176.350 174.900 -0.205 0.000 1.150 37 G CA 0.918 45.916 45.100 -0.170 0.000 0.776 37 G HN 0.395 nan 8.290 nan 0.000 0.542 38 K N 0.997 121.217 120.400 -0.301 0.000 2.155 38 K HA 0.141 4.461 4.320 0.001 0.000 0.203 38 K C 2.778 179.300 176.600 -0.130 0.000 1.052 38 K CA 1.020 57.161 56.287 -0.243 0.000 0.948 38 K CB -0.611 31.709 32.500 -0.299 0.000 0.728 38 K HN 0.268 nan 8.250 nan 0.000 0.448 39 A N 1.120 123.876 122.820 -0.107 0.000 1.930 39 A HA -0.093 4.228 4.320 0.001 0.000 0.217 39 A C 2.498 180.048 177.584 -0.056 0.000 1.175 39 A CA 1.313 53.311 52.037 -0.065 0.000 0.627 39 A CB -0.594 18.376 19.000 -0.050 0.000 0.815 39 A HN 0.040 nan 8.150 nan 0.000 0.443 40 V N 0.092 119.968 119.914 -0.063 0.000 2.295 40 V HA -0.272 3.848 4.120 0.001 0.000 0.246 40 V C 2.535 178.601 176.094 -0.047 0.000 1.049 40 V CA 2.328 64.598 62.300 -0.049 0.000 1.024 40 V CB -0.654 31.139 31.823 -0.050 0.000 0.648 40 V HN 0.792 nan 8.190 nan 0.000 0.447 41 E N -0.290 119.874 120.200 -0.059 0.000 2.153 41 E HA -0.188 4.163 4.350 0.001 0.000 0.194 41 E C 2.251 178.827 176.600 -0.039 0.000 0.988 41 E CA 1.474 57.844 56.400 -0.050 0.000 0.811 41 E CB -0.013 29.649 29.700 -0.063 0.000 0.746 41 E HN 0.574 nan 8.360 nan 0.000 0.466 42 S N -0.201 115.474 115.700 -0.042 0.000 2.406 42 S HA -0.086 4.384 4.470 0.001 0.000 0.224 42 S C 2.026 176.612 174.600 -0.023 0.000 1.030 42 S CA 0.869 59.051 58.200 -0.030 0.000 0.958 42 S CB 0.279 63.460 63.200 -0.031 0.000 0.811 42 S HN 0.419 nan 8.310 nan 0.000 0.489 43 V N 0.282 120.181 119.914 -0.024 0.000 2.667 43 V HA 0.132 4.252 4.120 0.001 0.000 0.252 43 V C 2.180 178.264 176.094 -0.017 0.000 1.065 43 V CA 1.225 63.514 62.300 -0.019 0.000 1.083 43 V CB -1.287 30.525 31.823 -0.019 0.000 0.692 43 V HN 0.366 nan 8.190 nan 0.000 0.468 44 A N 0.468 123.276 122.820 -0.019 0.000 1.898 44 A HA -0.064 4.256 4.320 0.001 0.000 0.216 44 A C 2.463 180.039 177.584 -0.013 0.000 1.181 44 A CA 1.738 53.766 52.037 -0.016 0.000 0.620 44 A CB -0.508 18.481 19.000 -0.018 0.000 0.819 44 A HN 0.500 nan 8.150 nan 0.000 0.442 45 R N -1.042 119.449 120.500 -0.014 0.000 2.246 45 R HA 0.088 4.429 4.340 0.001 0.000 0.199 45 R C -0.069 176.225 176.300 -0.010 0.000 0.984 45 R CA 0.599 56.693 56.100 -0.011 0.000 1.015 45 R CB 0.219 30.512 30.300 -0.012 0.000 0.930 45 R HN 0.543 nan 8.270 nan 0.000 0.475 46 Q N -0.700 119.093 119.800 -0.011 0.000 3.316 46 Q HA 0.175 4.515 4.340 0.001 0.000 0.295 46 Q C -2.383 173.612 176.000 -0.009 0.000 0.805 46 Q CA -1.401 54.396 55.803 -0.009 0.000 0.914 46 Q CB 1.773 30.506 28.738 -0.009 0.000 1.514 46 Q HN 0.027 nan 8.270 nan 0.000 0.387 47 P HA -0.221 nan 4.420 nan 0.000 0.220 47 P C 0.589 177.885 177.300 -0.007 0.000 1.144 47 P CA 1.503 64.599 63.100 -0.008 0.000 0.800 47 P CB 0.371 32.067 31.700 -0.007 0.000 0.772 48 E N -0.211 119.985 120.200 -0.006 0.000 2.274 48 E HA 0.007 4.358 4.350 0.001 0.000 0.194 48 E C 1.667 178.264 176.600 -0.005 0.000 0.996 48 E CA 1.032 57.429 56.400 -0.005 0.000 0.840 48 E CB -0.989 28.708 29.700 -0.004 0.000 0.772 48 E HN 0.183 nan 8.360 nan 0.000 0.491 49 A N 0.977 123.794 122.820 -0.006 0.000 2.462 49 A HA 0.140 4.460 4.320 0.001 0.000 0.261 49 A C 1.637 179.216 177.584 -0.007 0.000 1.323 49 A CA -0.128 51.906 52.037 -0.006 0.000 0.913 49 A CB -0.358 18.639 19.000 -0.006 0.000 1.028 49 A HN 0.100 nan 8.150 nan 0.000 0.511 50 K N 0.197 120.592 120.400 -0.008 0.000 2.063 50 K HA -0.145 4.176 4.320 0.001 0.000 0.208 50 K C 1.951 178.546 176.600 -0.008 0.000 1.048 50 K CA 1.683 57.965 56.287 -0.009 0.000 0.928 50 K CB -0.404 32.091 32.500 -0.008 0.000 0.713 50 K HN 0.418 nan 8.250 nan 0.000 0.442 51 G N 0.967 109.764 108.800 -0.006 0.000 2.459 51 G HA2 -0.264 3.697 3.960 0.001 0.000 0.217 51 G HA3 -0.264 3.697 3.960 0.001 0.000 0.217 51 G C 1.076 175.973 174.900 -0.005 0.000 1.183 51 G CA 1.159 46.256 45.100 -0.005 0.000 0.776 51 G HN 0.330 nan 8.290 nan 0.000 0.552 52 D N 0.341 120.739 120.400 -0.004 0.000 2.178 52 D HA -0.028 4.612 4.640 0.001 0.000 0.202 52 D C 2.536 178.834 176.300 -0.005 0.000 0.974 52 D CA 0.317 54.315 54.000 -0.003 0.000 0.841 52 D CB -0.089 40.709 40.800 -0.003 0.000 0.953 52 D HN 0.369 nan 8.370 nan 0.000 0.478 53 I N 0.382 120.947 120.570 -0.007 0.000 2.202 53 I HA -0.206 3.964 4.170 0.001 0.000 0.242 53 I C 2.308 178.418 176.117 -0.011 0.000 1.091 53 I CA 0.797 62.091 61.300 -0.010 0.000 1.368 53 I CB -0.012 37.979 38.000 -0.014 0.000 1.058 53 I HN -0.044 nan 8.210 nan 0.000 0.410 54 I N 0.162 120.726 120.570 -0.010 0.000 2.406 54 I HA -0.223 3.948 4.170 0.001 0.000 0.249 54 I C 2.726 178.839 176.117 -0.006 0.000 1.122 54 I CA 1.361 62.656 61.300 -0.009 0.000 1.431 54 I CB -0.237 37.757 38.000 -0.009 0.000 1.087 54 I HN 0.297 nan 8.210 nan 0.000 0.424 55 S N -0.272 115.425 115.700 -0.005 0.000 2.387 55 S HA -0.138 4.333 4.470 0.001 0.000 0.226 55 S C 1.951 176.551 174.600 -0.001 0.000 1.026 55 S CA 1.569 59.767 58.200 -0.003 0.000 0.972 55 S CB -0.697 62.502 63.200 -0.002 0.000 0.814 55 S HN 0.319 nan 8.310 nan 0.000 0.477 56 T N 2.241 116.794 114.554 -0.001 0.000 2.821 56 T HA 0.075 4.425 4.350 0.001 0.000 0.267 56 T C 1.714 176.416 174.700 0.003 0.000 1.046 56 T CA 1.408 63.509 62.100 0.002 0.000 1.139 56 T CB -0.378 68.491 68.868 0.002 0.000 0.871 56 T HN 0.463 nan 8.240 nan 0.000 0.454 57 M N 0.896 120.495 119.600 -0.002 0.000 2.117 57 M HA -0.092 4.388 4.480 0.001 0.000 0.262 57 M C 2.102 178.403 176.300 0.001 0.000 1.065 57 M CA 1.545 56.844 55.300 -0.002 0.000 1.114 57 M CB -0.236 32.358 32.600 -0.010 0.000 1.361 57 M HN 0.079 nan 8.290 nan 0.000 0.408 58 V N 0.814 120.727 119.914 -0.002 0.000 2.358 58 V HA -0.274 3.847 4.120 0.001 0.000 0.246 58 V C 2.415 178.509 176.094 -0.001 0.000 1.047 58 V CA 1.541 63.840 62.300 -0.002 0.000 1.035 58 V CB -0.675 31.146 31.823 -0.003 0.000 0.658 58 V HN 0.560 nan 8.190 nan 0.000 0.452 59 L N 0.347 121.571 121.223 0.001 0.000 1.989 59 L HA -0.138 4.202 4.340 0.001 0.000 0.211 59 L C 2.414 179.287 176.870 0.004 0.000 1.071 59 L CA 2.300 57.141 54.840 0.002 0.000 0.749 59 L CB -0.950 41.111 42.059 0.004 0.000 0.890 59 L HN 0.453 nan 8.230 nan 0.000 0.431 60 G N -1.442 107.362 108.800 0.008 0.000 2.422 60 G HA2 -0.250 3.711 3.960 0.001 0.000 0.218 60 G HA3 -0.250 3.711 3.960 0.001 0.000 0.218 60 G C 1.409 176.315 174.900 0.011 0.000 1.140 60 G CA 0.337 45.445 45.100 0.013 0.000 0.775 60 G HN 0.464 nan 8.290 nan 0.000 0.545 61 Q N 0.012 119.817 119.800 0.008 0.000 2.119 61 Q HA 0.072 4.412 4.340 0.001 0.000 0.201 61 Q C 3.025 179.020 176.000 -0.009 0.000 0.972 61 Q CA 0.990 56.795 55.803 0.004 0.000 0.847 61 Q CB -0.200 28.540 28.738 0.003 0.000 0.903 61 Q HN 0.468 nan 8.270 nan 0.000 0.433 62 A N 0.344 123.157 122.820 -0.011 0.000 1.908 62 A HA -0.161 4.160 4.320 0.001 0.000 0.218 62 A C 2.303 179.870 177.584 -0.029 0.000 1.181 62 A CA 1.415 53.441 52.037 -0.019 0.000 0.627 62 A CB -0.759 18.234 19.000 -0.012 0.000 0.818 62 A HN 0.218 nan 8.150 nan 0.000 0.445 63 V N -0.212 119.691 119.914 -0.018 0.000 2.343 63 V HA -0.247 3.873 4.120 0.001 0.000 0.247 63 V C 2.977 179.047 176.094 -0.039 0.000 1.051 63 V CA 1.931 64.218 62.300 -0.021 0.000 1.036 63 V CB -1.126 30.695 31.823 -0.004 0.000 0.654 63 V HN 0.613 nan 8.190 nan 0.000 0.451 64 A N -0.332 122.471 122.820 -0.028 0.000 2.121 64 A HA -0.191 4.129 4.320 0.001 0.000 0.218 64 A C 2.111 179.658 177.584 -0.062 0.000 1.154 64 A CA 1.666 53.683 52.037 -0.033 0.000 0.679 64 A CB -0.397 18.597 19.000 -0.010 0.000 0.795 64 A HN 0.584 nan 8.150 nan 0.000 0.458 65 E N 0.561 120.716 120.200 -0.074 0.000 2.285 65 E HA -0.097 4.253 4.350 0.001 0.000 0.194 65 E C 2.045 178.538 176.600 -0.179 0.000 0.997 65 E CA 1.184 57.528 56.400 -0.094 0.000 0.845 65 E CB -0.290 29.369 29.700 -0.069 0.000 0.782 65 E HN 0.650 nan 8.360 nan 0.000 0.491 66 S N -0.647 114.906 115.700 -0.246 0.000 2.370 66 S HA -0.241 4.229 4.470 0.001 0.000 0.226 66 S C 2.176 176.215 174.600 -0.935 0.000 1.033 66 S CA 1.859 59.753 58.200 -0.510 0.000 1.011 66 S CB -1.348 61.593 63.200 -0.430 0.000 0.852 66 S HN 0.437 nan 8.310 nan 0.000 0.457 67 T N -1.479 112.723 114.554 -0.587 0.000 2.995 67 T HA 0.207 4.557 4.350 0.001 0.000 0.269 67 T C 1.951 176.545 174.700 -0.176 0.000 1.091 67 T CA 0.933 62.808 62.100 -0.376 0.000 1.128 67 T CB -1.011 67.824 68.868 -0.056 0.000 0.891 67 T HN 0.489 nan 8.240 nan 0.000 0.492 68 G N 2.040 110.742 108.800 -0.164 0.000 2.402 68 G HA2 -0.056 3.904 3.960 0.001 0.000 0.216 68 G HA3 -0.056 3.904 3.960 0.001 0.000 0.216 68 G C 1.450 176.307 174.900 -0.072 0.000 1.162 68 G CA 0.659 45.710 45.100 -0.082 0.000 0.777 68 G HN 0.452 nan 8.290 nan 0.000 0.539 69 I N 0.284 120.768 120.570 -0.143 0.000 2.315 69 I HA -0.082 4.089 4.170 0.001 0.000 0.248 69 I C 2.533 178.679 176.117 0.048 0.000 1.117 69 I CA 0.571 61.829 61.300 -0.071 0.000 1.404 69 I CB -1.289 36.649 38.000 -0.104 0.000 1.071 69 I HN 0.137 nan 8.210 nan 0.000 0.419 70 Y N 1.271 121.578 120.300 0.012 0.000 2.128 70 Y HA -0.160 4.390 4.550 0.001 0.000 0.284 70 Y C 3.028 178.937 175.900 0.014 0.000 1.154 70 Y CA 0.908 59.015 58.100 0.011 0.000 1.149 70 Y CB -1.472 36.994 38.460 0.010 0.000 0.976 70 Y HN 0.098 nan 8.280 nan 0.000 0.505 71 S N -0.040 115.762 115.700 0.171 0.000 2.368 71 S HA -0.152 4.319 4.470 0.001 0.000 0.225 71 S C 2.108 176.755 174.600 0.078 0.000 1.030 71 S CA 1.143 59.405 58.200 0.103 0.000 0.999 71 S CB -0.689 62.553 63.200 0.069 0.000 0.844 71 S HN 0.341 nan 8.310 nan 0.000 0.459 72 L N 1.728 122.991 121.223 0.066 0.000 2.042 72 L HA -0.040 4.301 4.340 0.001 0.000 0.210 72 L C 2.122 179.035 176.870 0.071 0.000 1.076 72 L CA 1.617 56.492 54.840 0.058 0.000 0.749 72 L CB -0.716 41.368 42.059 0.043 0.000 0.893 72 L HN 0.132 nan 8.230 nan 0.000 0.432 73 V N -0.425 119.541 119.914 0.086 0.000 2.358 73 V HA -0.245 3.875 4.120 0.001 0.000 0.246 73 V C 2.503 178.636 176.094 0.065 0.000 1.047 73 V CA 1.383 63.731 62.300 0.080 0.000 1.035 73 V CB -0.483 31.398 31.823 0.095 0.000 0.658 73 V HN 0.358 nan 8.190 nan 0.000 0.452 74 I N 0.641 121.250 120.570 0.066 0.000 2.226 74 I HA -0.192 3.978 4.170 0.001 0.000 0.245 74 I C 2.667 178.809 176.117 0.043 0.000 1.100 74 I CA 1.935 63.263 61.300 0.046 0.000 1.374 74 I CB -1.556 36.475 38.000 0.052 0.000 1.057 74 I HN 0.309 nan 8.210 nan 0.000 0.413 75 A N 0.633 123.483 122.820 0.050 0.000 1.930 75 A HA -0.122 4.198 4.320 0.001 0.000 0.217 75 A C 2.361 179.970 177.584 0.042 0.000 1.175 75 A CA 1.135 53.197 52.037 0.040 0.000 0.627 75 A CB -0.718 18.307 19.000 0.041 0.000 0.815 75 A HN 0.404 nan 8.150 nan 0.000 0.443 76 L N -0.776 120.494 121.223 0.078 0.000 2.217 76 L HA -0.058 4.282 4.340 0.001 0.000 0.211 76 L C 2.314 179.261 176.870 0.129 0.000 1.107 76 L CA 0.585 55.514 54.840 0.148 0.000 0.783 76 L CB -0.355 41.807 42.059 0.172 0.000 0.919 76 L HN 0.368 nan 8.230 nan 0.000 0.442 77 I N -0.307 120.300 120.570 0.063 0.000 2.202 77 I HA -0.291 3.880 4.170 0.001 0.000 0.242 77 I C 2.328 178.440 176.117 -0.008 0.000 1.091 77 I CA 1.280 62.595 61.300 0.024 0.000 1.368 77 I CB -0.110 37.881 38.000 -0.014 0.000 1.058 77 I HN 0.185 nan 8.210 nan 0.000 0.410 78 L N 0.082 121.299 121.223 -0.011 0.000 2.131 78 L HA -0.207 4.133 4.340 0.001 0.000 0.210 78 L C 2.337 179.180 176.870 -0.045 0.000 1.092 78 L CA 1.168 56.001 54.840 -0.011 0.000 0.759 78 L CB -0.334 41.743 42.059 0.030 0.000 0.903 78 L HN 0.298 nan 8.230 nan 0.000 0.435 79 L N -2.431 118.729 121.223 -0.105 0.000 2.202 79 L HA -0.096 4.245 4.340 0.001 0.000 0.205 79 L C 1.600 178.240 176.870 -0.383 0.000 1.083 79 L CA 1.145 55.804 54.840 -0.303 0.000 0.790 79 L CB -0.132 41.619 42.059 -0.512 0.000 0.942 79 L HN 0.245 nan 8.230 nan 0.000 0.452 80 Y N -1.429 118.872 120.300 0.001 0.000 2.432 80 Y HA 0.398 4.948 4.550 0.001 0.000 0.252 80 Y C 1.041 176.935 175.900 -0.010 0.000 1.097 80 Y CA -0.029 58.070 58.100 -0.002 0.000 1.250 80 Y CB 0.872 39.331 38.460 -0.001 0.000 1.245 80 Y HN -0.005 nan 8.280 nan 0.000 0.522 81 A N 0.440 123.322 122.820 0.104 0.000 2.897 81 A HA 0.141 4.461 4.320 0.001 0.000 0.230 81 A C -0.648 176.923 177.584 -0.022 0.000 0.896 81 A CA -0.510 51.553 52.037 0.042 0.000 1.114 81 A CB -0.365 18.656 19.000 0.036 0.000 1.230 81 A HN 0.193 nan 8.150 nan 0.000 0.481 82 N N 1.756 120.441 118.700 -0.026 0.000 2.411 82 N HA 0.067 4.807 4.740 0.001 0.000 0.265 82 N C -1.732 173.701 175.510 -0.128 0.000 1.266 82 N CA -0.419 52.586 53.050 -0.074 0.000 0.889 82 N CB 1.250 39.734 38.487 -0.005 0.000 1.069 82 N HN 0.155 nan 8.380 nan 0.000 0.476 83 P HA 0.101 nan 4.420 nan 0.000 0.251 83 P C 0.585 177.720 177.300 -0.275 0.000 1.223 83 P CA 0.568 63.478 63.100 -0.318 0.000 0.796 83 P CB 0.085 31.518 31.700 -0.444 0.000 1.068 84 F N 0.081 120.036 119.950 0.009 0.000 2.317 84 F HA -0.072 4.456 4.527 0.001 0.000 0.293 84 F C 2.377 178.183 175.800 0.010 0.000 1.085 84 F CA 0.414 58.419 58.000 0.008 0.000 1.390 84 F CB -0.878 38.127 39.000 0.008 0.000 1.077 84 F HN -0.279 nan 8.300 nan 0.000 0.517 85 V N -1.336 118.681 119.914 0.172 0.000 2.469 85 V HA -0.134 3.986 4.120 0.001 0.000 0.251 85 V C 2.156 178.295 176.094 0.076 0.000 1.064 85 V CA 2.092 64.457 62.300 0.108 0.000 1.066 85 V CB -1.756 30.111 31.823 0.073 0.000 0.667 85 V HN 0.328 nan 8.190 nan 0.000 0.461 86 G N 0.022 108.857 108.800 0.057 0.000 2.511 86 G HA2 0.024 3.984 3.960 0.001 0.000 0.217 86 G HA3 0.024 3.984 3.960 0.001 0.000 0.217 86 G C 1.466 176.394 174.900 0.046 0.000 1.133 86 G CA 0.639 45.762 45.100 0.039 0.000 0.792 86 G HN 0.543 nan 8.290 nan 0.000 0.539 87 L N 0.212 121.478 121.223 0.071 0.000 2.492 87 L HA 0.269 4.609 4.340 0.001 0.000 0.223 87 L C 0.691 177.599 176.870 0.063 0.000 1.132 87 L CA -0.158 54.726 54.840 0.073 0.000 0.850 87 L CB -0.160 41.967 42.059 0.113 0.000 0.966 87 L HN 0.082 nan 8.230 nan 0.000 0.454 88 L N 1.123 122.385 121.223 0.066 0.000 2.369 88 L HA 0.303 4.643 4.340 0.001 0.000 0.279 88 L C 1.113 178.005 176.870 0.036 0.000 1.108 88 L CA 0.091 54.961 54.840 0.050 0.000 0.852 88 L CB -0.140 41.952 42.059 0.056 0.000 1.169 88 L HN 0.261 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 0.001 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.001 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