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 2e1a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVTAFILMVT AAGKEREVME KLLAMPEVKE AYVVYGEYDL IVKVETDTLK DATA SEQUENCE DLDQFITEKI RKMPEIQMTS TMIAI 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 0.000 1 M C 0.000 176.284 176.300 -0.026 0.000 0.000 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.000 1 M CB 0.000 32.583 32.600 -0.028 0.000 0.000 2 V N 2.236 122.127 119.914 -0.039 0.000 2.487 2 V HA 0.816 4.936 4.120 -0.000 0.000 0.298 2 V C -0.535 175.519 176.094 -0.067 0.000 1.028 2 V CA -0.513 61.763 62.300 -0.040 0.000 0.860 2 V CB 2.005 33.807 31.823 -0.036 0.000 0.991 2 V HN 0.868 nan 8.190 nan 0.000 0.427 3 T N 3.915 118.435 114.554 -0.057 0.000 2.824 3 T HA 0.841 5.191 4.350 -0.000 0.000 0.282 3 T C -0.274 174.379 174.700 -0.078 0.000 0.993 3 T CA -0.263 61.778 62.100 -0.099 0.000 0.967 3 T CB 1.694 70.521 68.868 -0.069 0.000 0.960 3 T HN 1.059 nan 8.240 nan 0.000 0.441 4 A N 2.531 125.249 122.820 -0.170 0.000 2.587 4 A HA 0.860 5.180 4.320 -0.000 0.000 0.293 4 A C -1.920 175.520 177.584 -0.240 0.000 1.087 4 A CA -0.734 51.256 52.037 -0.079 0.000 0.692 4 A CB 1.207 20.192 19.000 -0.027 0.000 1.291 4 A HN 0.669 nan 8.150 nan 0.000 0.407 5 F N 0.613 120.549 119.950 -0.022 0.000 2.482 5 F HA 0.632 5.159 4.527 0.000 0.000 0.331 5 F C 0.004 175.785 175.800 -0.032 0.000 1.115 5 F CA -0.361 57.624 58.000 -0.024 0.000 0.955 5 F CB 1.940 40.920 39.000 -0.033 0.000 1.136 5 F HN 0.336 nan 8.300 nan 0.000 0.452 6 I N 5.099 125.739 120.570 0.117 0.000 2.355 6 I HA 0.336 4.506 4.170 -0.000 0.000 0.288 6 I C -0.823 175.296 176.117 0.003 0.000 0.999 6 I CA -0.561 60.774 61.300 0.058 0.000 1.163 6 I CB 1.253 39.307 38.000 0.091 0.000 1.316 6 I HN 0.327 nan 8.210 nan 0.000 0.454 7 L N 7.520 128.652 121.223 -0.152 0.000 2.289 7 L HA 0.642 4.982 4.340 -0.000 0.000 0.285 7 L C -0.181 176.574 176.870 -0.191 0.000 1.049 7 L CA -0.503 54.123 54.840 -0.356 0.000 0.804 7 L CB 1.254 42.656 42.059 -1.095 0.000 1.195 7 L HN 0.640 nan 8.230 nan 0.000 0.428 8 M N 1.918 121.545 119.600 0.044 0.000 2.484 8 M HA 0.645 5.124 4.480 -0.000 0.000 0.289 8 M C -1.377 175.075 176.300 0.253 0.000 1.206 8 M CA -0.882 54.526 55.300 0.180 0.000 0.892 8 M CB 2.399 35.056 32.600 0.095 0.000 1.712 8 M HN 0.099 nan 8.290 nan 0.000 0.462 9 V N 1.707 121.749 119.914 0.214 0.000 2.427 9 V HA 0.701 4.821 4.120 -0.000 0.000 0.286 9 V C 0.304 176.442 176.094 0.073 0.000 1.034 9 V CA -0.166 62.209 62.300 0.124 0.000 0.893 9 V CB 1.613 33.477 31.823 0.068 0.000 0.982 9 V HN 1.061 nan 8.190 nan 0.000 0.452 10 T N 1.708 116.292 114.554 0.050 0.000 2.926 10 T HA 0.823 5.173 4.350 -0.000 0.000 0.289 10 T C -0.021 174.690 174.700 0.017 0.000 1.054 10 T CA -0.408 61.710 62.100 0.030 0.000 1.015 10 T CB 1.814 70.697 68.868 0.026 0.000 1.167 10 T HN 1.018 nan 8.240 nan 0.000 0.526 11 A N 1.033 123.860 122.820 0.010 0.000 2.511 11 A HA 0.591 4.911 4.320 -0.000 0.000 0.242 11 A C 1.019 178.605 177.584 0.004 0.000 1.069 11 A CA -0.155 51.885 52.037 0.006 0.000 0.763 11 A CB -0.962 18.040 19.000 0.003 0.000 1.001 11 A HN 1.628 nan 8.150 nan 0.000 0.498 12 A N 1.747 124.569 122.820 0.003 0.000 2.566 12 A HA 0.459 4.778 4.320 -0.000 0.000 0.245 12 A C 1.661 179.245 177.584 0.000 0.000 1.056 12 A CA 0.898 52.936 52.037 0.001 0.000 0.757 12 A CB -0.911 18.090 19.000 0.002 0.000 0.979 12 A HN 2.778 nan 8.150 nan 0.000 0.508 13 G N 2.072 110.870 108.800 -0.002 0.000 2.176 13 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.253 13 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.253 13 G C 0.751 175.650 174.900 -0.003 0.000 0.979 13 G CA 0.591 45.689 45.100 -0.003 0.000 0.641 13 G HN 0.682 nan 8.290 nan 0.000 0.530 14 K N 0.556 120.955 120.400 -0.002 0.000 2.373 14 K HA 0.140 4.460 4.320 -0.000 0.000 0.200 14 K C 2.179 178.779 176.600 -0.000 0.000 1.054 14 K CA 0.755 57.042 56.287 -0.001 0.000 1.065 14 K CB 0.165 32.665 32.500 0.000 0.000 0.886 14 K HN 0.682 nan 8.250 nan 0.000 0.546 15 E N 1.627 121.826 120.200 -0.000 0.000 2.086 15 E HA -0.246 4.104 4.350 -0.000 0.000 0.200 15 E C 1.681 178.281 176.600 -0.001 0.000 1.012 15 E CA 1.250 57.651 56.400 0.002 0.000 0.812 15 E CB -0.329 29.368 29.700 -0.004 0.000 0.743 15 E HN 0.193 nan 8.360 nan 0.000 0.453 16 R N 0.961 121.457 120.500 -0.007 0.000 2.075 16 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 16 R C 2.604 178.899 176.300 -0.008 0.000 1.126 16 R CA 1.820 57.914 56.100 -0.010 0.000 0.963 16 R CB -0.276 30.017 30.300 -0.012 0.000 0.858 16 R HN 0.438 nan 8.270 nan 0.000 0.435 17 E N 0.362 120.558 120.200 -0.006 0.000 2.106 17 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 17 E C 1.767 178.365 176.600 -0.004 0.000 0.984 17 E CA 1.156 57.552 56.400 -0.006 0.000 0.806 17 E CB -0.460 29.237 29.700 -0.005 0.000 0.750 17 E HN -0.007 nan 8.360 nan 0.000 0.458 18 V N 1.059 120.973 119.914 -0.001 0.000 2.358 18 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 18 V C 2.534 178.631 176.094 0.005 0.000 1.047 18 V CA 2.129 64.430 62.300 0.002 0.000 1.035 18 V CB -0.525 31.302 31.823 0.006 0.000 0.658 18 V HN 0.420 nan 8.190 nan 0.000 0.452 19 M N -0.315 119.287 119.600 0.003 0.000 2.108 19 M HA -0.200 4.280 4.480 -0.000 0.000 0.261 19 M C 2.231 178.525 176.300 -0.010 0.000 1.066 19 M CA 1.871 57.170 55.300 -0.002 0.000 1.107 19 M CB -0.224 32.368 32.600 -0.013 0.000 1.356 19 M HN 0.274 nan 8.290 nan 0.000 0.406 20 E N 0.796 120.988 120.200 -0.013 0.000 2.110 20 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 20 E C 1.888 178.485 176.600 -0.006 0.000 0.988 20 E CA 1.379 57.770 56.400 -0.015 0.000 0.804 20 E CB -0.418 29.274 29.700 -0.014 0.000 0.745 20 E HN 0.616 nan 8.360 nan 0.000 0.458 21 K N 0.338 120.738 120.400 -0.000 0.000 2.057 21 K HA -0.015 4.304 4.320 -0.000 0.000 0.206 21 K C 2.373 178.986 176.600 0.021 0.000 1.050 21 K CA 0.733 57.024 56.287 0.006 0.000 0.935 21 K CB -0.120 32.381 32.500 0.001 0.000 0.715 21 K HN 0.071 nan 8.250 nan 0.000 0.439 22 L N 0.792 122.033 121.223 0.031 0.000 2.072 22 L HA -0.135 4.204 4.340 -0.000 0.000 0.205 22 L C 2.254 179.153 176.870 0.048 0.000 1.079 22 L CA 0.854 55.736 54.840 0.070 0.000 0.752 22 L CB -0.367 41.742 42.059 0.083 0.000 0.906 22 L HN 0.156 nan 8.230 nan 0.000 0.436 23 L N -0.140 121.088 121.223 0.008 0.000 2.187 23 L HA -0.202 4.138 4.340 -0.000 0.000 0.213 23 L C 2.677 179.540 176.870 -0.012 0.000 1.100 23 L CA 0.939 55.768 54.840 -0.019 0.000 0.765 23 L CB -0.556 41.477 42.059 -0.042 0.000 0.904 23 L HN 0.270 nan 8.230 nan 0.000 0.437 24 A N -0.835 121.987 122.820 0.002 0.000 2.119 24 A HA 0.014 4.334 4.320 -0.000 0.000 0.216 24 A C 1.255 178.848 177.584 0.015 0.000 1.152 24 A CA 0.355 52.394 52.037 0.003 0.000 0.708 24 A CB -0.260 18.743 19.000 0.005 0.000 0.805 24 A HN 0.262 nan 8.150 nan 0.000 0.460 25 M N 0.914 120.536 119.600 0.037 0.000 2.200 25 M HA 0.154 4.634 4.480 -0.000 0.000 0.355 25 M C -1.247 175.057 176.300 0.006 0.000 1.283 25 M CA -1.781 53.556 55.300 0.061 0.000 1.124 25 M CB 0.910 33.615 32.600 0.175 0.000 1.625 25 M HN 0.020 nan 8.290 nan 0.000 0.463 26 P HA -0.188 nan 4.420 nan 0.000 0.216 26 P C 0.395 177.633 177.300 -0.102 0.000 1.150 26 P CA 1.656 64.730 63.100 -0.044 0.000 0.837 26 P CB 0.105 31.788 31.700 -0.028 0.000 0.786 27 E N -0.329 119.776 120.200 -0.159 0.000 2.268 27 E HA -0.029 4.321 4.350 -0.000 0.000 0.195 27 E C 0.578 176.966 176.600 -0.354 0.000 0.995 27 E CA 0.354 56.557 56.400 -0.329 0.000 0.836 27 E CB -0.552 28.759 29.700 -0.648 0.000 0.763 27 E HN 0.122 nan 8.360 nan 0.000 0.491 28 V N 2.313 122.084 119.914 -0.239 0.000 2.408 28 V HA 0.040 4.159 4.120 -0.000 0.000 0.267 28 V C 0.923 176.937 176.094 -0.133 0.000 1.047 28 V CA -0.129 62.064 62.300 -0.178 0.000 0.937 28 V CB 1.290 33.073 31.823 -0.066 0.000 0.999 28 V HN 0.078 nan 8.190 nan 0.000 0.472 29 K N 3.004 123.315 120.400 -0.148 0.000 2.202 29 K HA 0.282 4.602 4.320 -0.000 0.000 0.201 29 K C 0.400 176.952 176.600 -0.080 0.000 1.051 29 K CA 0.632 56.852 56.287 -0.111 0.000 0.977 29 K CB 0.575 33.001 32.500 -0.124 0.000 0.792 29 K HN 0.756 nan 8.250 nan 0.000 0.469 30 E N -0.790 119.364 120.200 -0.077 0.000 2.390 30 E HA 0.672 5.022 4.350 -0.000 0.000 0.277 30 E C -1.581 174.995 176.600 -0.041 0.000 0.939 30 E CA -0.913 55.459 56.400 -0.047 0.000 0.769 30 E CB 2.492 32.252 29.700 0.099 0.000 1.251 30 E HN 0.048 nan 8.360 nan 0.000 0.450 31 A N 1.765 124.497 122.820 -0.147 0.000 2.513 31 A HA 0.673 4.993 4.320 -0.000 0.000 0.296 31 A C -2.089 175.355 177.584 -0.233 0.000 1.052 31 A CA -0.521 51.472 52.037 -0.073 0.000 0.714 31 A CB 0.815 19.779 19.000 -0.061 0.000 1.279 31 A HN 0.538 nan 8.150 nan 0.000 0.397 32 Y N 0.601 120.924 120.300 0.037 0.000 2.504 32 Y HA 0.498 5.048 4.550 0.000 0.000 0.344 32 Y C 0.032 175.942 175.900 0.017 0.000 1.023 32 Y CA -0.806 57.310 58.100 0.028 0.000 1.020 32 Y CB 2.375 40.860 38.460 0.041 0.000 1.282 32 Y HN 0.502 nan 8.280 nan 0.000 0.454 33 V N 4.817 124.822 119.914 0.153 0.000 2.530 33 V HA 0.499 4.619 4.120 -0.000 0.000 0.282 33 V C -0.153 175.964 176.094 0.037 0.000 1.048 33 V CA -0.438 61.895 62.300 0.055 0.000 0.997 33 V CB 0.857 32.673 31.823 -0.011 0.000 0.987 33 V HN 0.582 nan 8.190 nan 0.000 0.477 34 V N 2.840 122.759 119.914 0.008 0.000 3.074 34 V HA 0.644 4.764 4.120 -0.000 0.000 0.314 34 V C -1.154 174.903 176.094 -0.062 0.000 1.117 34 V CA -1.210 61.091 62.300 0.001 0.000 1.014 34 V CB 1.815 33.690 31.823 0.086 0.000 1.057 34 V HN 0.568 nan 8.190 nan 0.000 0.438 35 Y N 1.166 121.500 120.300 0.056 0.000 2.310 35 Y HA 0.803 5.353 4.550 -0.000 0.000 0.326 35 Y C 1.038 176.965 175.900 0.045 0.000 1.151 35 Y CA 1.414 59.539 58.100 0.042 0.000 1.195 35 Y CB 1.430 39.906 38.460 0.026 0.000 1.210 35 Y HN 1.444 nan 8.280 nan 0.000 0.483 36 G N 1.687 110.605 108.800 0.197 0.000 2.331 36 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.479 36 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.479 36 G C 0.378 175.297 174.900 0.031 0.000 1.262 36 G CA -0.216 44.950 45.100 0.109 0.000 1.029 36 G HN 0.594 nan 8.290 nan 0.000 0.487 37 E N -1.152 119.015 120.200 -0.055 0.000 2.209 37 E HA -0.052 4.298 4.350 -0.000 0.000 0.196 37 E C 0.174 176.568 176.600 -0.344 0.000 0.993 37 E CA 0.963 57.222 56.400 -0.235 0.000 0.819 37 E CB -0.077 29.391 29.700 -0.386 0.000 0.745 37 E HN 0.404 nan 8.360 nan 0.000 0.477 38 Y N -0.126 120.194 120.300 0.034 0.000 2.419 38 Y HA 0.171 4.721 4.550 -0.001 0.000 0.328 38 Y C 0.760 176.675 175.900 0.026 0.000 1.162 38 Y CA -0.816 57.303 58.100 0.032 0.000 1.174 38 Y CB 1.396 39.879 38.460 0.039 0.000 1.228 38 Y HN -0.114 nan 8.280 nan 0.000 0.473 39 D N 0.719 121.235 120.400 0.194 0.000 2.422 39 D HA 0.193 4.833 4.640 -0.000 0.000 0.218 39 D C -0.289 176.064 176.300 0.089 0.000 1.047 39 D CA 0.758 54.813 54.000 0.093 0.000 0.885 39 D CB 0.902 41.735 40.800 0.054 0.000 1.035 39 D HN 0.283 nan 8.370 nan 0.000 0.502 40 L N 0.782 122.078 121.223 0.123 0.000 2.409 40 L HA 0.529 4.868 4.340 -0.000 0.000 0.262 40 L C -1.093 175.841 176.870 0.107 0.000 0.992 40 L CA -0.912 53.991 54.840 0.105 0.000 0.817 40 L CB 3.333 45.441 42.059 0.082 0.000 1.350 40 L HN -0.195 nan 8.230 nan 0.000 0.411 41 I N 2.272 122.923 120.570 0.134 0.000 2.466 41 I HA 0.656 4.826 4.170 -0.000 0.000 0.289 41 I C -1.423 174.804 176.117 0.183 0.000 1.026 41 I CA -0.526 60.860 61.300 0.143 0.000 1.078 41 I CB 1.850 39.944 38.000 0.158 0.000 1.249 41 I HN 0.272 nan 8.210 nan 0.000 0.429 42 V N 7.040 127.043 119.914 0.148 0.000 2.656 42 V HA 0.459 4.579 4.120 -0.000 0.000 0.307 42 V C -0.477 175.604 176.094 -0.023 0.000 1.051 42 V CA -0.816 61.535 62.300 0.085 0.000 0.893 42 V CB 1.901 33.769 31.823 0.076 0.000 0.999 42 V HN 0.658 nan 8.190 nan 0.000 0.426 43 K N 3.680 123.981 120.400 -0.164 0.000 2.235 43 K HA 0.766 5.085 4.320 -0.000 0.000 0.266 43 K C -0.944 175.422 176.600 -0.390 0.000 0.980 43 K CA -0.433 55.526 56.287 -0.546 0.000 0.849 43 K CB 1.813 33.923 32.500 -0.651 0.000 1.098 43 K HN 0.678 nan 8.250 nan 0.000 0.445 44 V N 0.299 119.960 119.914 -0.421 0.000 2.864 44 V HA 0.643 4.763 4.120 -0.000 0.000 0.314 44 V C -1.140 174.756 176.094 -0.330 0.000 1.073 44 V CA -0.733 61.334 62.300 -0.389 0.000 0.956 44 V CB 1.847 33.370 31.823 -0.499 0.000 1.023 44 V HN 0.872 nan 8.190 nan 0.000 0.435 45 E N 1.785 121.811 120.200 -0.290 0.000 2.263 45 E HA 0.645 4.995 4.350 -0.000 0.000 0.268 45 E C -1.047 175.441 176.600 -0.187 0.000 0.884 45 E CA -0.591 55.687 56.400 -0.203 0.000 0.766 45 E CB 2.431 32.035 29.700 -0.160 0.000 1.196 45 E HN 1.071 nan 8.360 nan 0.000 0.416 46 T N -1.148 113.322 114.554 -0.139 0.000 2.903 46 T HA 0.246 4.596 4.350 -0.000 0.000 0.299 46 T C 0.298 174.959 174.700 -0.065 0.000 1.093 46 T CA -0.820 61.217 62.100 -0.106 0.000 1.002 46 T CB 1.641 70.451 68.868 -0.096 0.000 1.127 46 T HN 0.129 nan 8.240 nan 0.000 0.488 47 D N 1.512 121.884 120.400 -0.047 0.000 2.123 47 D HA 0.006 4.645 4.640 -0.000 0.000 0.196 47 D C 1.345 177.631 176.300 -0.023 0.000 0.992 47 D CA 1.981 55.962 54.000 -0.031 0.000 0.833 47 D CB -0.047 40.740 40.800 -0.023 0.000 0.954 47 D HN 0.882 nan 8.370 nan 0.000 0.455 48 T N -2.906 111.637 114.554 -0.018 0.000 2.865 48 T HA 0.333 4.683 4.350 -0.000 0.000 0.294 48 T C 0.751 175.448 174.700 -0.005 0.000 1.119 48 T CA -0.873 61.222 62.100 -0.009 0.000 1.007 48 T CB 1.748 70.614 68.868 -0.003 0.000 1.225 48 T HN -0.158 nan 8.240 nan 0.000 0.515 49 L N 1.031 122.254 121.223 0.001 0.000 2.093 49 L HA 0.204 4.544 4.340 -0.000 0.000 0.208 49 L C 2.570 179.450 176.870 0.017 0.000 1.085 49 L CA 1.909 56.754 54.840 0.008 0.000 0.755 49 L CB -0.884 41.181 42.059 0.010 0.000 0.904 49 L HN 0.901 nan 8.230 nan 0.000 0.435 50 K N -0.827 119.582 120.400 0.015 0.000 2.097 50 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 50 K C 1.573 178.191 176.600 0.029 0.000 1.049 50 K CA 1.720 58.019 56.287 0.020 0.000 0.933 50 K CB -0.128 32.381 32.500 0.014 0.000 0.717 50 K HN 0.406 nan 8.250 nan 0.000 0.442 51 D N 0.796 121.211 120.400 0.024 0.000 2.183 51 D HA -0.137 4.503 4.640 -0.000 0.000 0.203 51 D C 1.878 178.218 176.300 0.067 0.000 0.969 51 D CA 0.618 54.639 54.000 0.036 0.000 0.842 51 D CB 0.009 40.815 40.800 0.010 0.000 0.957 51 D HN 0.175 nan 8.370 nan 0.000 0.484 52 L N 1.450 122.701 121.223 0.048 0.000 2.056 52 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 52 L C 1.437 178.379 176.870 0.121 0.000 1.078 52 L CA 1.777 56.664 54.840 0.078 0.000 0.749 52 L CB -0.538 41.542 42.059 0.035 0.000 0.901 52 L HN -0.212 nan 8.230 nan 0.000 0.433 53 D N -0.395 120.049 120.400 0.073 0.000 2.106 53 D HA -0.253 4.387 4.640 -0.000 0.000 0.191 53 D C 2.173 178.510 176.300 0.061 0.000 0.997 53 D CA 1.763 55.798 54.000 0.058 0.000 0.834 53 D CB -0.203 40.619 40.800 0.036 0.000 0.956 53 D HN 0.551 nan 8.370 nan 0.000 0.448 54 Q N -0.966 118.875 119.800 0.069 0.000 2.224 54 Q HA -0.085 4.255 4.340 -0.000 0.000 0.203 54 Q C 1.954 178.001 176.000 0.079 0.000 0.970 54 Q CA 0.421 56.259 55.803 0.057 0.000 0.865 54 Q CB -0.130 28.640 28.738 0.054 0.000 0.922 54 Q HN 0.285 nan 8.270 nan 0.000 0.445 55 F N 1.291 121.233 119.950 -0.012 0.000 2.163 55 F HA -0.164 4.362 4.527 -0.000 0.000 0.297 55 F C 1.755 177.549 175.800 -0.012 0.000 1.094 55 F CA 0.882 58.873 58.000 -0.015 0.000 1.290 55 F CB 0.057 39.044 39.000 -0.022 0.000 1.017 55 F HN -0.047 nan 8.300 nan 0.000 0.483 56 I N 0.576 121.140 120.570 -0.010 0.000 2.202 56 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 56 I C 2.623 178.667 176.117 -0.122 0.000 1.091 56 I CA 2.046 63.294 61.300 -0.088 0.000 1.368 56 I CB -1.977 36.037 38.000 0.023 0.000 1.058 56 I HN 0.322 nan 8.210 nan 0.000 0.410 57 T N -1.381 113.132 114.554 -0.068 0.000 2.851 57 T HA -0.033 4.317 4.350 -0.000 0.000 0.262 57 T C 1.551 176.203 174.700 -0.080 0.000 1.043 57 T CA 0.710 62.774 62.100 -0.059 0.000 1.140 57 T CB -0.154 68.699 68.868 -0.025 0.000 0.872 57 T HN 0.170 nan 8.240 nan 0.000 0.446 58 E N 1.057 121.206 120.200 -0.085 0.000 2.442 58 E HA 0.183 4.533 4.350 -0.000 0.000 0.195 58 E C 1.695 178.215 176.600 -0.133 0.000 1.030 58 E CA 0.517 56.868 56.400 -0.081 0.000 0.869 58 E CB 0.245 29.920 29.700 -0.040 0.000 0.857 58 E HN 0.641 nan 8.360 nan 0.000 0.505 59 K N -0.360 119.889 120.400 -0.252 0.000 2.448 59 K HA 0.193 4.513 4.320 -0.000 0.000 0.220 59 K C 1.966 178.362 176.600 -0.340 0.000 1.259 59 K CA -0.321 55.763 56.287 -0.337 0.000 0.810 59 K CB 0.279 32.438 32.500 -0.569 0.000 1.540 59 K HN -0.112 nan 8.250 nan 0.000 0.434 60 I N 2.175 122.463 120.570 -0.471 0.000 2.127 60 I HA -0.221 3.949 4.170 -0.000 0.000 0.241 60 I C 1.873 177.897 176.117 -0.154 0.000 1.075 60 I CA 1.663 62.787 61.300 -0.294 0.000 1.334 60 I CB -0.885 36.953 38.000 -0.269 0.000 1.040 60 I HN 0.189 nan 8.210 nan 0.000 0.405 61 R N 0.566 120.987 120.500 -0.130 0.000 2.339 61 R HA -0.035 4.304 4.340 -0.000 0.000 0.199 61 R C 1.493 177.754 176.300 -0.065 0.000 1.018 61 R CA 0.293 56.347 56.100 -0.075 0.000 1.036 61 R CB 0.023 30.290 30.300 -0.055 0.000 0.899 61 R HN 0.402 nan 8.270 nan 0.000 0.473 62 K N -0.191 120.160 120.400 -0.081 0.000 2.358 62 K HA 0.209 4.529 4.320 -0.000 0.000 0.200 62 K C 0.171 176.739 176.600 -0.053 0.000 1.030 62 K CA 0.097 56.347 56.287 -0.061 0.000 1.097 62 K CB 0.625 33.087 32.500 -0.064 0.000 0.862 62 K HN 0.077 nan 8.250 nan 0.000 0.534 63 M N 3.049 122.613 119.600 -0.060 0.000 2.094 63 M HA 0.123 4.603 4.480 -0.000 0.000 0.348 63 M C -1.692 174.590 176.300 -0.030 0.000 1.267 63 M CA -1.841 53.432 55.300 -0.046 0.000 1.125 63 M CB 0.988 33.556 32.600 -0.053 0.000 1.527 63 M HN -0.182 nan 8.290 nan 0.000 0.447 64 P HA -0.177 nan 4.420 nan 0.000 0.221 64 P C 0.207 177.501 177.300 -0.010 0.000 1.145 64 P CA 1.484 64.576 63.100 -0.015 0.000 0.795 64 P CB 0.137 31.829 31.700 -0.013 0.000 0.775 65 E N -0.350 119.844 120.200 -0.009 0.000 2.358 65 E HA 0.057 4.407 4.350 -0.000 0.000 0.195 65 E C 0.902 177.503 176.600 0.002 0.000 1.010 65 E CA 0.296 56.694 56.400 -0.003 0.000 0.856 65 E CB -0.391 29.307 29.700 -0.004 0.000 0.795 65 E HN 0.360 nan 8.360 nan 0.000 0.504 66 I N 1.761 122.330 120.570 -0.001 0.000 2.315 66 I HA 0.062 4.232 4.170 -0.000 0.000 0.291 66 I C 0.951 177.075 176.117 0.011 0.000 1.006 66 I CA -0.031 61.274 61.300 0.009 0.000 1.265 66 I CB 1.347 39.347 38.000 -0.001 0.000 1.387 66 I HN 0.023 nan 8.210 nan 0.000 0.475 67 Q N 5.287 125.101 119.800 0.024 0.000 2.390 67 Q HA 0.305 4.644 4.340 -0.000 0.000 0.216 67 Q C 0.305 176.326 176.000 0.035 0.000 0.916 67 Q CA 0.620 56.437 55.803 0.023 0.000 0.911 67 Q CB 1.161 29.910 28.738 0.019 0.000 1.035 67 Q HN 0.632 nan 8.270 nan 0.000 0.541 68 M N 0.925 120.562 119.600 0.062 0.000 2.365 68 M HA 0.315 4.795 4.480 -0.000 0.000 0.287 68 M C -1.653 174.731 176.300 0.140 0.000 1.154 68 M CA -0.334 55.018 55.300 0.087 0.000 0.941 68 M CB 2.421 35.071 32.600 0.083 0.000 1.704 68 M HN 0.074 nan 8.290 nan 0.000 0.479 69 T N -0.025 114.601 114.554 0.121 0.000 2.916 69 T HA 0.762 5.112 4.350 -0.000 0.000 0.292 69 T C -0.976 173.785 174.700 0.102 0.000 1.064 69 T CA -0.803 61.362 62.100 0.108 0.000 1.011 69 T CB 1.900 70.802 68.868 0.057 0.000 1.152 69 T HN 0.631 nan 8.240 nan 0.000 0.510 70 S N 0.516 116.231 115.700 0.026 0.000 2.736 70 S HA 0.566 5.036 4.470 -0.000 0.000 0.285 70 S C -1.021 173.561 174.600 -0.029 0.000 1.163 70 S CA -0.534 57.670 58.200 0.006 0.000 1.025 70 S CB 1.122 64.318 63.200 -0.008 0.000 1.030 70 S HN 0.883 nan 8.310 nan 0.000 0.486 71 T N 5.988 120.552 114.554 0.016 0.000 2.771 71 T HA 0.517 4.867 4.350 -0.000 0.000 0.281 71 T C -0.411 174.314 174.700 0.041 0.000 0.982 71 T CA -0.340 61.781 62.100 0.035 0.000 0.978 71 T CB 0.840 69.739 68.868 0.050 0.000 0.930 71 T HN 0.646 nan 8.240 nan 0.000 0.447 72 M N 4.238 123.878 119.600 0.066 0.000 2.085 72 M HA 0.460 4.940 4.480 -0.000 0.000 0.309 72 M C -0.702 175.663 176.300 0.108 0.000 0.947 72 M CA -0.513 54.831 55.300 0.072 0.000 0.918 72 M CB 1.259 33.892 32.600 0.055 0.000 1.504 72 M HN 0.417 nan 8.290 nan 0.000 0.420 73 I N 2.632 123.246 120.570 0.073 0.000 2.395 73 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 73 I C 0.770 176.932 176.117 0.074 0.000 1.023 73 I CA -0.527 60.812 61.300 0.066 0.000 1.350 73 I CB 1.339 39.362 38.000 0.038 0.000 1.409 73 I HN 0.703 nan 8.210 nan 0.000 0.507 74 A N 7.941 130.815 122.820 0.090 0.000 2.477 74 A HA 0.564 4.884 4.320 -0.000 0.000 0.246 74 A C -0.079 177.533 177.584 0.048 0.000 1.078 74 A CA 0.029 52.118 52.037 0.087 0.000 0.770 74 A CB 0.082 19.143 19.000 0.103 0.000 1.011 74 A HN 0.771 nan 8.150 nan 0.000 0.494 75 I N 0.000 120.593 120.570 0.038 0.000 2.984 75 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 75 I CA 0.000 61.315 61.300 0.025 0.000 1.566 75 I CB 0.000 38.012 38.000 0.020 0.000 1.214 75 I HN 0.000 nan 8.210 nan 0.000 0.494