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 1ec0_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 Q N 0.731 120.543 119.800 0.020 0.000 2.333 2 Q HA 0.655 4.997 4.340 0.003 0.000 0.265 2 Q C -1.048 174.965 176.000 0.021 0.000 0.989 2 Q CA -0.661 55.152 55.803 0.017 0.000 0.842 2 Q CB 1.052 29.805 28.738 0.025 0.000 1.262 2 Q HN 0.376 nan 8.270 nan 0.000 0.451 3 I N 3.840 124.416 120.570 0.010 0.000 2.362 3 I HA 0.268 4.440 4.170 0.003 0.000 0.289 3 I C 0.472 176.589 176.117 -0.001 0.000 0.994 3 I CA -0.724 60.584 61.300 0.013 0.000 1.158 3 I CB 1.783 39.784 38.000 0.001 0.000 1.315 3 I HN 0.662 nan 8.210 nan 0.000 0.451 4 T N 3.653 118.220 114.554 0.023 0.000 2.849 4 T HA 0.454 4.806 4.350 0.003 0.000 0.284 4 T C 0.444 175.090 174.700 -0.091 0.000 1.004 4 T CA -0.607 61.473 62.100 -0.034 0.000 1.021 4 T CB 1.297 70.229 68.868 0.107 0.000 1.013 4 T HN 0.474 nan 8.240 nan 0.000 0.527 5 L N 0.160 121.217 121.223 -0.277 0.000 3.017 5 L HA 0.323 4.665 4.340 0.003 0.000 0.255 5 L C 1.008 177.754 176.870 -0.208 0.000 1.247 5 L CA -0.571 54.135 54.840 -0.223 0.000 1.038 5 L CB -0.325 41.590 42.059 -0.241 0.000 1.380 5 L HN 0.775 nan 8.230 nan 0.000 0.548 6 W N 0.593 121.887 121.300 -0.011 0.000 2.402 6 W HA -0.071 4.591 4.660 0.003 0.000 0.286 6 W C 0.928 177.441 176.519 -0.011 0.000 1.221 6 W CA 0.045 57.384 57.345 -0.011 0.000 1.257 6 W CB 0.063 29.519 29.460 -0.007 0.000 1.120 6 W HN 0.211 nan 8.180 nan 0.000 0.551 7 Q N -0.867 119.049 119.800 0.193 0.000 2.496 7 Q HA 0.402 4.744 4.340 0.003 0.000 0.286 7 Q C -0.377 175.654 176.000 0.051 0.000 1.103 7 Q CA -1.032 54.836 55.803 0.108 0.000 0.813 7 Q CB 0.914 29.712 28.738 0.100 0.000 1.444 7 Q HN -0.130 nan 8.270 nan 0.000 0.443 8 R N 2.070 122.588 120.500 0.031 0.000 2.570 8 R HA 0.106 4.448 4.340 0.003 0.000 0.277 8 R C -1.876 174.430 176.300 0.010 0.000 1.039 8 R CA -0.986 55.120 56.100 0.010 0.000 1.065 8 R CB -0.076 30.228 30.300 0.006 0.000 0.964 8 R HN 0.416 nan 8.270 nan 0.000 0.428 9 P HA 0.065 nan 4.420 nan 0.000 0.244 9 P C -0.720 176.579 177.300 -0.002 0.000 1.769 9 P CA 0.217 63.315 63.100 -0.002 0.000 1.102 9 P CB 0.146 31.837 31.700 -0.016 0.000 1.937 10 L N 3.305 124.531 121.223 0.005 0.000 2.334 10 L HA 0.531 4.873 4.340 0.003 0.000 0.277 10 L C 0.853 177.727 176.870 0.006 0.000 1.075 10 L CA -0.813 54.029 54.840 0.004 0.000 0.804 10 L CB 1.642 43.705 42.059 0.006 0.000 1.174 10 L HN 0.137 nan 8.230 nan 0.000 0.438 11 V N -0.906 119.011 119.914 0.004 0.000 3.130 11 V HA 0.595 4.717 4.120 0.003 0.000 0.310 11 V C -0.254 175.844 176.094 0.008 0.000 1.158 11 V CA -0.659 61.646 62.300 0.008 0.000 1.029 11 V CB 1.936 33.763 31.823 0.006 0.000 1.057 11 V HN 0.635 nan 8.190 nan 0.000 0.436 12 T N 4.051 118.613 114.554 0.012 0.000 2.806 12 T HA 0.706 5.058 4.350 0.003 0.000 0.290 12 T C -0.023 174.685 174.700 0.013 0.000 0.966 12 T CA 0.038 62.144 62.100 0.010 0.000 1.060 12 T CB 0.556 69.431 68.868 0.011 0.000 0.927 12 T HN 0.945 nan 8.240 nan 0.000 0.485 13 I N -0.192 120.382 120.570 0.008 0.000 2.957 13 I HA 0.779 4.951 4.170 0.003 0.000 0.310 13 I C -0.701 175.419 176.117 0.004 0.000 1.063 13 I CA -1.275 60.030 61.300 0.009 0.000 1.033 13 I CB 2.261 40.263 38.000 0.004 0.000 1.230 13 I HN 0.364 nan 8.210 nan 0.000 0.447 14 K N 4.778 125.181 120.400 0.004 0.000 2.463 14 K HA 0.665 4.987 4.320 0.003 0.000 0.255 14 K C -1.900 174.696 176.600 -0.007 0.000 0.942 14 K CA -0.669 55.617 56.287 -0.002 0.000 0.814 14 K CB 2.197 34.698 32.500 0.001 0.000 1.122 14 K HN 0.829 nan 8.250 nan 0.000 0.425 15 I N 2.830 123.391 120.570 -0.016 0.000 2.571 15 I HA 0.353 4.525 4.170 0.003 0.000 0.289 15 I C 0.273 176.370 176.117 -0.034 0.000 1.115 15 I CA 0.075 61.360 61.300 -0.025 0.000 1.045 15 I CB 1.679 39.659 38.000 -0.033 0.000 1.238 15 I HN 0.888 nan 8.210 nan 0.000 0.424 16 G N 4.695 113.475 108.800 -0.034 0.000 2.249 16 G HA2 -0.146 3.816 3.960 0.003 0.000 0.273 16 G HA3 -0.146 3.816 3.960 0.003 0.000 0.273 16 G C 1.044 175.927 174.900 -0.027 0.000 1.036 16 G CA 0.485 45.563 45.100 -0.037 0.000 0.824 16 G HN 2.089 nan 8.290 nan 0.000 0.504 17 G N -2.043 106.745 108.800 -0.019 0.000 2.184 17 G HA2 -0.270 3.692 3.960 0.003 0.000 0.264 17 G HA3 -0.270 3.692 3.960 0.003 0.000 0.264 17 G C 0.279 175.170 174.900 -0.015 0.000 0.975 17 G CA 1.187 46.278 45.100 -0.015 0.000 0.642 17 G HN 1.201 nan 8.290 nan 0.000 0.536 18 Q N -0.586 119.202 119.800 -0.019 0.000 2.245 18 Q HA 0.693 5.035 4.340 0.003 0.000 0.256 18 Q C -0.577 175.414 176.000 -0.015 0.000 0.942 18 Q CA -0.880 54.912 55.803 -0.019 0.000 0.896 18 Q CB 1.742 30.465 28.738 -0.025 0.000 1.272 18 Q HN 0.174 nan 8.270 nan 0.000 0.442 19 L N 2.818 124.035 121.223 -0.011 0.000 2.275 19 L HA 0.427 4.769 4.340 0.003 0.000 0.288 19 L C -0.283 176.582 176.870 -0.009 0.000 1.046 19 L CA 0.266 55.101 54.840 -0.007 0.000 0.805 19 L CB 0.886 42.942 42.059 -0.004 0.000 1.193 19 L HN 0.450 nan 8.230 nan 0.000 0.426 20 K N 1.734 122.129 120.400 -0.008 0.000 2.444 20 K HA 0.505 4.827 4.320 0.003 0.000 0.252 20 K C -1.059 175.538 176.600 -0.005 0.000 0.993 20 K CA -0.934 55.348 56.287 -0.009 0.000 0.847 20 K CB 2.568 35.060 32.500 -0.014 0.000 1.340 20 K HN 0.452 nan 8.250 nan 0.000 0.446 21 E N 0.853 121.050 120.200 -0.005 0.000 2.216 21 E HA 0.554 4.906 4.350 0.003 0.000 0.279 21 E C -1.552 175.045 176.600 -0.005 0.000 0.997 21 E CA -0.576 55.822 56.400 -0.003 0.000 0.817 21 E CB 1.362 31.061 29.700 -0.002 0.000 1.096 21 E HN 0.618 nan 8.360 nan 0.000 0.393 22 A N 3.843 126.661 122.820 -0.004 0.000 2.556 22 A HA 0.519 4.841 4.320 0.003 0.000 0.294 22 A C -1.774 175.806 177.584 -0.006 0.000 1.091 22 A CA -0.780 51.253 52.037 -0.006 0.000 0.704 22 A CB 1.354 20.350 19.000 -0.006 0.000 1.300 22 A HN 0.559 nan 8.150 nan 0.000 0.406 23 L N 1.458 122.675 121.223 -0.009 0.000 2.275 23 L HA 0.542 4.884 4.340 0.003 0.000 0.288 23 L C -0.710 176.152 176.870 -0.014 0.000 1.046 23 L CA -0.271 54.562 54.840 -0.011 0.000 0.805 23 L CB 0.747 42.799 42.059 -0.013 0.000 1.193 23 L HN 0.582 nan 8.230 nan 0.000 0.426 24 L N 5.110 126.323 121.223 -0.016 0.000 2.407 24 L HA 0.244 4.586 4.340 0.003 0.000 0.282 24 L C -0.404 176.453 176.870 -0.023 0.000 1.110 24 L CA 0.007 54.835 54.840 -0.020 0.000 0.863 24 L CB 0.116 42.161 42.059 -0.024 0.000 1.207 24 L HN 0.591 nan 8.230 nan 0.000 0.454 25 D N 2.051 122.437 120.400 -0.022 0.000 2.461 25 D HA 0.103 4.745 4.640 0.003 0.000 0.240 25 D C 1.234 177.519 176.300 -0.024 0.000 1.094 25 D CA -0.378 53.607 54.000 -0.025 0.000 0.868 25 D CB 1.475 42.261 40.800 -0.024 0.000 1.062 25 D HN 0.565 nan 8.370 nan 0.000 0.530 26 T N -0.211 114.327 114.554 -0.026 0.000 3.007 26 T HA 0.008 4.360 4.350 0.003 0.000 0.270 26 T C 1.706 176.392 174.700 -0.023 0.000 1.107 26 T CA 0.716 62.803 62.100 -0.022 0.000 1.118 26 T CB 0.063 68.918 68.868 -0.022 0.000 0.889 26 T HN 0.296 nan 8.240 nan 0.000 0.506 27 G N 0.685 109.467 108.800 -0.029 0.000 2.880 27 G HA2 0.478 4.440 3.960 0.003 0.000 0.209 27 G HA3 0.478 4.440 3.960 0.003 0.000 0.209 27 G C 0.485 175.367 174.900 -0.030 0.000 1.157 27 G CA 0.041 45.122 45.100 -0.031 0.000 0.779 27 G HN 0.813 nan 8.290 nan 0.000 0.539 28 A N 0.538 123.342 122.820 -0.026 0.000 2.260 28 A HA 0.515 4.837 4.320 0.003 0.000 0.314 28 A C 0.719 178.294 177.584 -0.015 0.000 1.257 28 A CA -0.476 51.546 52.037 -0.024 0.000 0.871 28 A CB 0.760 19.747 19.000 -0.022 0.000 1.166 28 A HN 0.054 nan 8.150 nan 0.000 0.522 29 D N 1.055 121.447 120.400 -0.013 0.000 2.144 29 D HA -0.055 4.587 4.640 0.003 0.000 0.200 29 D C 0.122 176.424 176.300 0.004 0.000 0.978 29 D CA 1.522 55.520 54.000 -0.003 0.000 0.833 29 D CB 0.290 41.091 40.800 0.001 0.000 0.961 29 D HN 0.636 nan 8.370 nan 0.000 0.470 30 D N -0.648 119.754 120.400 0.004 0.000 2.553 30 D HA 0.278 4.920 4.640 0.003 0.000 0.249 30 D C -0.350 175.955 176.300 0.009 0.000 1.062 30 D CA -0.346 53.662 54.000 0.013 0.000 1.085 30 D CB 1.493 42.307 40.800 0.023 0.000 1.350 30 D HN -0.264 nan 8.370 nan 0.000 0.575 31 T N 0.481 115.045 114.554 0.017 0.000 2.771 31 T HA 0.444 4.796 4.350 0.003 0.000 0.281 31 T C -0.596 174.115 174.700 0.018 0.000 0.982 31 T CA -0.522 61.586 62.100 0.013 0.000 0.978 31 T CB 1.218 70.095 68.868 0.015 0.000 0.930 31 T HN 0.127 nan 8.240 nan 0.000 0.447 32 V N 6.122 126.041 119.914 0.009 0.000 2.577 32 V HA 0.674 4.796 4.120 0.003 0.000 0.303 32 V C -1.407 174.687 176.094 -0.001 0.000 1.042 32 V CA -0.776 61.530 62.300 0.010 0.000 0.872 32 V CB 1.244 33.071 31.823 0.006 0.000 0.998 32 V HN 0.780 nan 8.190 nan 0.000 0.423 33 L N 4.718 125.938 121.223 -0.004 0.000 2.319 33 L HA 0.646 4.988 4.340 0.003 0.000 0.267 33 L C 0.321 177.178 176.870 -0.021 0.000 1.011 33 L CA -0.896 53.934 54.840 -0.015 0.000 0.818 33 L CB 1.998 44.042 42.059 -0.025 0.000 1.316 33 L HN 0.597 nan 8.230 nan 0.000 0.432 34 E N 0.944 121.130 120.200 -0.024 0.000 2.438 34 E HA 0.002 4.354 4.350 0.003 0.000 0.261 34 E C -0.502 176.076 176.600 -0.036 0.000 1.103 34 E CA -0.412 55.972 56.400 -0.026 0.000 0.959 34 E CB 0.400 30.086 29.700 -0.024 0.000 0.958 34 E HN 0.326 nan 8.360 nan 0.000 0.447 35 E N 1.753 121.930 120.200 -0.038 0.000 2.765 35 E HA -0.084 4.268 4.350 0.003 0.000 0.256 35 E C 0.030 176.596 176.600 -0.056 0.000 0.935 35 E CA 1.069 57.439 56.400 -0.050 0.000 0.954 35 E CB 0.036 29.708 29.700 -0.046 0.000 0.908 35 E HN 0.413 nan 8.360 nan 0.000 0.500 36 M N -0.828 118.727 119.600 -0.075 0.000 2.790 36 M HA 0.329 4.811 4.480 0.003 0.000 0.272 36 M C -0.994 175.234 176.300 -0.119 0.000 1.168 36 M CA -0.975 54.274 55.300 -0.085 0.000 0.829 36 M CB 1.754 34.300 32.600 -0.088 0.000 1.675 36 M HN 0.174 nan 8.290 nan 0.000 0.505 37 S N 1.527 117.160 115.700 -0.112 0.000 2.480 37 S HA 0.839 5.311 4.470 0.003 0.000 0.286 37 S C -0.790 173.683 174.600 -0.212 0.000 1.180 37 S CA -0.700 57.425 58.200 -0.125 0.000 1.075 37 S CB 0.995 64.164 63.200 -0.052 0.000 0.996 37 S HN 0.689 nan 8.310 nan 0.000 0.487 38 L N 2.942 123.935 121.223 -0.383 0.000 2.333 38 L HA 0.661 5.003 4.340 0.003 0.000 0.263 38 L C -2.145 174.592 176.870 -0.223 0.000 1.014 38 L CA -2.443 52.108 54.840 -0.481 0.000 0.820 38 L CB 2.325 43.757 42.059 -1.045 0.000 1.352 38 L HN 0.556 nan 8.230 nan 0.000 0.421 39 P HA 0.434 nan 4.420 nan 0.000 0.276 39 P C -0.157 177.270 177.300 0.211 0.000 1.244 39 P CA 0.162 63.307 63.100 0.074 0.000 0.801 39 P CB 1.499 33.222 31.700 0.038 0.000 1.006 40 G N -1.088 107.847 108.800 0.225 0.000 2.710 40 G HA2 0.264 4.226 3.960 0.003 0.000 0.668 40 G HA3 0.264 4.226 3.960 0.003 0.000 0.668 40 G C -0.297 174.775 174.900 0.286 0.000 1.320 40 G CA -0.338 44.903 45.100 0.235 0.000 0.860 40 G HN 0.742 nan 8.290 nan 0.000 0.538 41 R N -0.351 120.231 120.500 0.137 0.000 2.560 41 R HA 0.770 5.112 4.340 0.003 0.000 0.270 41 R C 0.527 176.790 176.300 -0.063 0.000 1.074 41 R CA 0.697 56.788 56.100 -0.014 0.000 1.140 41 R CB 0.535 30.774 30.300 -0.102 0.000 1.073 41 R HN 1.949 nan 8.270 nan 0.000 0.527 42 W N 0.196 121.318 121.300 -0.298 0.000 3.062 42 W HA 0.626 5.288 4.660 0.003 0.000 0.336 42 W C -1.143 175.214 176.519 -0.270 0.000 1.224 42 W CA -1.143 55.900 57.345 -0.503 0.000 1.159 42 W CB 1.163 29.983 29.460 -1.067 0.000 1.454 42 W HN 0.809 nan 8.180 nan 0.000 0.569 43 K N 1.493 121.933 120.400 0.066 0.000 2.426 43 K HA 0.589 4.911 4.320 0.003 0.000 0.251 43 K C -2.812 173.945 176.600 0.262 0.000 0.941 43 K CA -1.876 54.420 56.287 0.016 0.000 0.808 43 K CB 2.712 35.182 32.500 -0.049 0.000 1.265 43 K HN 0.022 nan 8.250 nan 0.000 0.432 44 P HA 0.101 nan 4.420 nan 0.000 0.272 44 P C -1.256 176.122 177.300 0.129 0.000 1.223 44 P CA -0.203 63.047 63.100 0.251 0.000 0.784 44 P CB 1.006 32.843 31.700 0.228 0.000 0.923 45 K N 1.766 122.232 120.400 0.110 0.000 2.551 45 K HA 0.493 4.815 4.320 0.003 0.000 0.269 45 K C -1.198 175.459 176.600 0.096 0.000 0.949 45 K CA -0.745 55.595 56.287 0.088 0.000 0.849 45 K CB 1.560 34.111 32.500 0.084 0.000 1.411 45 K HN 0.307 nan 8.250 nan 0.000 0.432 46 M N 5.072 124.739 119.600 0.112 0.000 2.227 46 M HA 0.430 4.912 4.480 0.003 0.000 0.335 46 M C -0.404 176.064 176.300 0.280 0.000 1.053 46 M CA -0.723 54.684 55.300 0.178 0.000 0.973 46 M CB 0.909 33.580 32.600 0.118 0.000 1.623 46 M HN 0.572 nan 8.290 nan 0.000 0.434 47 I N -0.102 120.625 120.570 0.261 0.000 2.569 47 I HA 0.958 5.130 4.170 0.003 0.000 0.296 47 I C 0.029 176.091 176.117 -0.092 0.000 1.028 47 I CA -0.823 60.559 61.300 0.136 0.000 1.082 47 I CB 2.164 40.187 38.000 0.038 0.000 1.264 47 I HN 0.641 nan 8.210 nan 0.000 0.429 48 G N 2.702 111.163 108.800 -0.566 0.000 2.452 48 G HA2 0.760 4.722 3.960 0.003 0.000 0.324 48 G HA3 0.760 4.722 3.960 0.003 0.000 0.324 48 G C -0.596 173.943 174.900 -0.603 0.000 1.214 48 G CA -0.558 43.761 45.100 -1.302 0.000 0.947 48 G HN 1.079 nan 8.290 nan 0.000 0.478 49 G N -0.081 108.452 108.800 -0.445 0.000 2.976 49 G HA2 0.504 4.466 3.960 0.003 0.000 0.276 49 G HA3 0.504 4.466 3.960 0.003 0.000 0.276 49 G C -0.687 174.103 174.900 -0.184 0.000 1.207 49 G CA -0.951 44.005 45.100 -0.240 0.000 0.803 49 G HN 0.687 nan 8.290 nan 0.000 0.572 50 I N 1.617 122.119 120.570 -0.113 0.000 2.533 50 I HA 0.337 4.509 4.170 0.003 0.000 0.284 50 I C 1.458 177.536 176.117 -0.064 0.000 1.109 50 I CA 1.762 63.017 61.300 -0.076 0.000 1.412 50 I CB 0.851 38.819 38.000 -0.053 0.000 1.396 50 I HN 1.075 nan 8.210 nan 0.000 0.543 51 G N 3.786 112.559 108.800 -0.045 0.000 2.213 51 G HA2 -0.032 3.930 3.960 0.003 0.000 0.226 51 G HA3 -0.032 3.930 3.960 0.003 0.000 0.226 51 G C 0.458 175.356 174.900 -0.004 0.000 0.992 51 G CA -0.168 44.920 45.100 -0.021 0.000 0.632 51 G HN 1.470 nan 8.290 nan 0.000 0.511 52 G N -1.293 107.484 108.800 -0.039 0.000 2.306 52 G HA2 0.423 4.385 3.960 0.003 0.000 0.262 52 G HA3 0.423 4.385 3.960 0.003 0.000 0.262 52 G C -0.605 174.253 174.900 -0.070 0.000 1.263 52 G CA -0.151 44.969 45.100 0.033 0.000 1.088 52 G HN 1.063 nan 8.290 nan 0.000 0.489 53 F N 0.640 120.591 119.950 0.002 0.000 2.483 53 F HA 0.839 5.366 4.527 -0.000 0.000 0.329 53 F C 1.019 176.820 175.800 0.003 0.000 1.064 53 F CA -0.418 57.584 58.000 0.004 0.000 0.986 53 F CB 1.780 40.783 39.000 0.006 0.000 1.218 53 F HN 0.636 nan 8.300 nan 0.000 0.484 54 I N -0.859 119.829 120.570 0.195 0.000 2.769 54 I HA 0.526 4.698 4.170 0.003 0.000 0.298 54 I C -1.135 175.049 176.117 0.112 0.000 1.128 54 I CA -1.146 60.221 61.300 0.111 0.000 1.031 54 I CB 2.211 40.241 38.000 0.050 0.000 1.235 54 I HN 0.456 nan 8.210 nan 0.000 0.423 55 K N 4.540 124.985 120.400 0.075 0.000 2.234 55 K HA 0.677 4.999 4.320 0.003 0.000 0.282 55 K C -0.807 175.814 176.600 0.035 0.000 1.039 55 K CA -0.523 55.802 56.287 0.063 0.000 0.928 55 K CB 1.482 34.012 32.500 0.049 0.000 1.039 55 K HN 0.700 nan 8.250 nan 0.000 0.470 56 V N 0.762 120.699 119.914 0.038 0.000 3.141 56 V HA 0.632 4.754 4.120 0.003 0.000 0.312 56 V C -1.013 175.077 176.094 -0.007 0.000 1.157 56 V CA -1.270 61.034 62.300 0.006 0.000 1.041 56 V CB 1.796 33.636 31.823 0.028 0.000 1.071 56 V HN 0.779 nan 8.190 nan 0.000 0.441 57 R N 1.501 121.957 120.500 -0.074 0.000 2.338 57 R HA 0.490 4.832 4.340 0.003 0.000 0.317 57 R C -0.770 175.532 176.300 0.003 0.000 0.968 57 R CA -0.465 55.548 56.100 -0.145 0.000 0.849 57 R CB 1.911 31.833 30.300 -0.631 0.000 1.128 57 R HN 0.895 nan 8.270 nan 0.000 0.448 58 Q N 3.421 123.254 119.800 0.055 0.000 2.303 58 Q HA 0.229 4.571 4.340 0.003 0.000 0.257 58 Q C -1.461 174.533 176.000 -0.009 0.000 0.941 58 Q CA -0.445 55.402 55.803 0.074 0.000 0.931 58 Q CB 0.800 29.587 28.738 0.081 0.000 1.215 58 Q HN 0.508 nan 8.270 nan 0.000 0.437 59 Y N 2.098 122.471 120.300 0.122 0.000 2.377 59 Y HA 0.344 4.895 4.550 0.003 0.000 0.339 59 Y C -0.131 175.816 175.900 0.078 0.000 1.011 59 Y CA -0.732 57.440 58.100 0.120 0.000 1.093 59 Y CB 1.640 40.155 38.460 0.092 0.000 1.201 59 Y HN 0.578 nan 8.280 nan 0.000 0.455 60 D N 1.875 122.397 120.400 0.204 0.000 2.272 60 D HA 0.203 4.845 4.640 0.003 0.000 0.247 60 D C -0.543 175.826 176.300 0.115 0.000 0.990 60 D CA -0.453 53.624 54.000 0.128 0.000 0.931 60 D CB 1.394 42.243 40.800 0.082 0.000 1.195 60 D HN 0.591 nan 8.370 nan 0.000 0.477 61 Q N -0.030 119.818 119.800 0.080 0.000 2.452 61 Q HA -0.166 4.176 4.340 0.003 0.000 0.318 61 Q C -0.527 175.510 176.000 0.061 0.000 1.386 61 Q CA 0.393 56.234 55.803 0.062 0.000 0.872 61 Q CB -0.927 27.844 28.738 0.055 0.000 1.151 61 Q HN 0.353 nan 8.270 nan 0.000 0.417 62 I N 1.149 121.755 120.570 0.060 0.000 2.385 62 I HA 0.283 4.455 4.170 0.003 0.000 0.294 62 I C 0.307 176.438 176.117 0.025 0.000 0.988 62 I CA -0.917 60.407 61.300 0.039 0.000 1.265 62 I CB 1.199 39.218 38.000 0.031 0.000 1.388 62 I HN 0.210 nan 8.210 nan 0.000 0.480 63 L N 8.206 129.438 121.223 0.015 0.000 2.305 63 L HA 0.560 4.902 4.340 0.003 0.000 0.281 63 L C -0.601 176.273 176.870 0.007 0.000 1.085 63 L CA 0.351 55.199 54.840 0.013 0.000 0.813 63 L CB 0.463 42.528 42.059 0.011 0.000 1.157 63 L HN 0.382 nan 8.230 nan 0.000 0.436 64 I N 4.097 124.675 120.570 0.013 0.000 2.722 64 I HA 0.353 4.525 4.170 0.003 0.000 0.295 64 I C -0.765 175.365 176.117 0.022 0.000 1.161 64 I CA -0.667 60.640 61.300 0.011 0.000 1.032 64 I CB 2.304 40.310 38.000 0.009 0.000 1.244 64 I HN 0.569 nan 8.210 nan 0.000 0.421 65 E N 6.244 126.457 120.200 0.022 0.000 2.133 65 E HA 0.535 4.887 4.350 0.003 0.000 0.274 65 E C -1.062 175.564 176.600 0.044 0.000 0.930 65 E CA -0.485 55.936 56.400 0.036 0.000 0.770 65 E CB 2.305 32.020 29.700 0.024 0.000 1.104 65 E HN 0.384 nan 8.360 nan 0.000 0.403 66 I N 2.618 123.231 120.570 0.071 0.000 2.354 66 I HA 0.141 4.313 4.170 0.003 0.000 0.286 66 I C -0.059 176.129 176.117 0.118 0.000 1.007 66 I CA -0.739 60.598 61.300 0.061 0.000 1.167 66 I CB 1.126 39.142 38.000 0.027 0.000 1.320 66 I HN 0.731 nan 8.210 nan 0.000 0.458 67 C N 5.199 124.557 119.300 0.096 0.000 4.235 67 C HA -0.166 4.296 4.460 0.003 0.000 0.301 67 C C 1.638 176.747 174.990 0.198 0.000 1.409 67 C CA 0.648 59.745 59.018 0.132 0.000 2.024 67 C CB -2.529 25.288 27.740 0.128 0.000 1.286 67 C HN 1.297 nan 8.230 nan 0.000 0.746 68 G N -1.454 107.409 108.800 0.105 0.000 2.225 68 G HA2 -0.248 3.714 3.960 0.003 0.000 0.254 68 G HA3 -0.248 3.714 3.960 0.003 0.000 0.254 68 G C -0.292 174.578 174.900 -0.050 0.000 0.988 68 G CA 0.620 45.726 45.100 0.010 0.000 0.625 68 G HN 0.866 nan 8.290 nan 0.000 0.527 69 H N 1.263 120.335 119.070 0.002 0.000 2.604 69 H HA 0.583 5.141 4.556 0.004 0.000 0.306 69 H C 0.495 175.825 175.328 0.002 0.000 1.075 69 H CA -0.042 56.008 56.048 0.003 0.000 1.357 69 H CB 0.910 30.674 29.762 0.003 0.000 1.426 69 H HN 0.242 nan 8.280 nan 0.000 0.470 70 K N 2.081 122.531 120.400 0.083 0.000 2.249 70 K HA 0.658 4.980 4.320 0.003 0.000 0.280 70 K C -0.486 176.150 176.600 0.061 0.000 1.033 70 K CA -0.484 55.835 56.287 0.054 0.000 0.946 70 K CB 1.106 33.620 32.500 0.024 0.000 1.005 70 K HN 0.696 nan 8.250 nan 0.000 0.469 71 A N 3.057 125.905 122.820 0.046 0.000 2.539 71 A HA 0.702 5.024 4.320 0.003 0.000 0.296 71 A C -1.468 176.133 177.584 0.029 0.000 1.073 71 A CA -0.758 51.302 52.037 0.039 0.000 0.700 71 A CB 0.884 19.906 19.000 0.036 0.000 1.296 71 A HN 0.520 nan 8.150 nan 0.000 0.405 72 I N 0.485 121.071 120.570 0.028 0.000 2.545 72 I HA 0.816 4.988 4.170 0.003 0.000 0.292 72 I C 0.612 176.747 176.117 0.030 0.000 1.040 72 I CA 0.319 61.636 61.300 0.028 0.000 1.068 72 I CB 2.159 40.175 38.000 0.027 0.000 1.251 72 I HN 1.188 nan 8.210 nan 0.000 0.424 73 G N 2.393 111.214 108.800 0.035 0.000 2.320 73 G HA2 0.357 4.319 3.960 0.003 0.000 0.296 73 G HA3 0.357 4.319 3.960 0.003 0.000 0.296 73 G C -1.355 173.576 174.900 0.052 0.000 1.306 73 G CA -0.712 44.411 45.100 0.039 0.000 0.836 73 G HN 0.403 nan 8.290 nan 0.000 0.517 74 T N 0.189 114.777 114.554 0.056 0.000 2.884 74 T HA 0.499 4.851 4.350 0.003 0.000 0.298 74 T C -0.084 174.662 174.700 0.077 0.000 0.998 74 T CA 0.110 62.257 62.100 0.077 0.000 1.124 74 T CB 1.176 70.085 68.868 0.068 0.000 0.931 74 T HN 0.610 nan 8.240 nan 0.000 0.531 75 V N 5.129 125.108 119.914 0.109 0.000 2.588 75 V HA 0.458 4.580 4.120 0.003 0.000 0.304 75 V C -0.245 175.935 176.094 0.144 0.000 1.042 75 V CA -0.872 61.484 62.300 0.093 0.000 0.877 75 V CB 1.702 33.560 31.823 0.058 0.000 0.996 75 V HN 0.696 nan 8.190 nan 0.000 0.425 76 L N 4.825 126.108 121.223 0.100 0.000 2.322 76 L HA 0.750 5.092 4.340 0.003 0.000 0.279 76 L C -0.710 176.208 176.870 0.080 0.000 1.036 76 L CA -0.867 54.036 54.840 0.106 0.000 0.807 76 L CB 1.907 44.006 42.059 0.066 0.000 1.226 76 L HN 0.324 nan 8.230 nan 0.000 0.433 77 V N 1.391 121.356 119.914 0.085 0.000 2.531 77 V HA 0.937 5.059 4.120 0.003 0.000 0.301 77 V C 0.254 176.340 176.094 -0.013 0.000 1.034 77 V CA -0.257 62.059 62.300 0.028 0.000 0.865 77 V CB 1.406 33.251 31.823 0.035 0.000 0.995 77 V HN 1.008 nan 8.190 nan 0.000 0.424 78 G N 4.551 113.338 108.800 -0.021 0.000 2.428 78 G HA2 0.471 4.433 3.960 0.003 0.000 0.304 78 G HA3 0.471 4.433 3.960 0.003 0.000 0.304 78 G C -3.033 171.854 174.900 -0.021 0.000 1.303 78 G CA -0.517 44.567 45.100 -0.027 0.000 0.825 78 G HN 0.393 nan 8.290 nan 0.000 0.484 79 P HA 0.138 nan 4.420 nan 0.000 0.249 79 P C 0.313 177.608 177.300 -0.009 0.000 1.686 79 P CA 0.419 63.512 63.100 -0.011 0.000 0.873 79 P CB -0.374 31.322 31.700 -0.006 0.000 1.828 80 T N 2.033 116.580 114.554 -0.011 0.000 2.869 80 T HA 0.225 4.577 4.350 0.003 0.000 0.295 80 T C -0.902 173.790 174.700 -0.013 0.000 0.987 80 T CA -1.831 60.262 62.100 -0.012 0.000 1.109 80 T CB 0.649 69.509 68.868 -0.013 0.000 0.932 80 T HN 0.080 nan 8.240 nan 0.000 0.518 81 P HA 0.076 nan 4.420 nan 0.000 0.223 81 P C 0.253 177.546 177.300 -0.012 0.000 1.151 81 P CA 0.497 63.590 63.100 -0.012 0.000 0.787 81 P CB 0.274 31.966 31.700 -0.012 0.000 0.788 82 V N -0.223 119.683 119.914 -0.013 0.000 3.087 82 V HA 0.345 4.467 4.120 0.003 0.000 0.306 82 V C -1.376 174.710 176.094 -0.013 0.000 1.187 82 V CA -1.123 61.170 62.300 -0.013 0.000 0.999 82 V CB 2.267 34.083 31.823 -0.012 0.000 1.049 82 V HN -0.167 nan 8.190 nan 0.000 0.431 83 N N 5.027 123.719 118.700 -0.012 0.000 2.497 83 N HA 0.365 5.107 4.740 0.003 0.000 0.268 83 N C -0.802 174.701 175.510 -0.012 0.000 1.171 83 N CA -0.010 53.033 53.050 -0.012 0.000 0.948 83 N CB 0.926 39.406 38.487 -0.012 0.000 1.069 83 N HN 0.468 nan 8.380 nan 0.000 0.460 84 I N 3.611 124.174 120.570 -0.011 0.000 2.436 84 I HA 0.323 4.495 4.170 0.003 0.000 0.289 84 I C -0.098 176.014 176.117 -0.008 0.000 1.010 84 I CA -0.629 60.664 61.300 -0.011 0.000 1.098 84 I CB 1.508 39.500 38.000 -0.014 0.000 1.266 84 I HN 0.209 nan 8.210 nan 0.000 0.434 85 I N 5.702 126.267 120.570 -0.010 0.000 2.307 85 I HA 0.380 4.552 4.170 0.003 0.000 0.289 85 I C 0.897 177.008 176.117 -0.009 0.000 1.021 85 I CA -0.082 61.214 61.300 -0.008 0.000 1.224 85 I CB 0.749 38.743 38.000 -0.010 0.000 1.376 85 I HN 0.582 nan 8.210 nan 0.000 0.470 86 G N 5.758 114.555 108.800 -0.005 0.000 2.537 86 G HA2 0.368 4.330 3.960 0.003 0.000 0.297 86 G HA3 0.368 4.330 3.960 0.003 0.000 0.297 86 G C 0.925 175.822 174.900 -0.005 0.000 1.310 86 G CA -0.516 44.581 45.100 -0.006 0.000 1.027 86 G HN 0.566 nan 8.290 nan 0.000 0.505 87 R N 0.164 120.661 120.500 -0.005 0.000 2.127 87 R HA -0.148 4.194 4.340 0.003 0.000 0.238 87 R C 2.357 178.658 176.300 0.001 0.000 1.134 87 R CA 1.505 57.603 56.100 -0.003 0.000 0.975 87 R CB -0.207 30.091 30.300 -0.002 0.000 0.865 87 R HN 0.710 nan 8.270 nan 0.000 0.447 88 N N 1.149 119.853 118.700 0.006 0.000 2.272 88 N HA -0.187 4.555 4.740 0.003 0.000 0.185 88 N C 1.506 177.023 175.510 0.011 0.000 1.014 88 N CA 1.417 54.474 53.050 0.011 0.000 0.870 88 N CB -0.168 38.329 38.487 0.018 0.000 0.975 88 N HN 0.312 nan 8.380 nan 0.000 0.433 89 L N -0.263 120.964 121.223 0.007 0.000 2.425 89 L HA 0.228 4.570 4.340 0.003 0.000 0.215 89 L C 2.412 179.280 176.870 -0.004 0.000 1.065 89 L CA -0.024 54.820 54.840 0.006 0.000 0.842 89 L CB -0.098 41.965 42.059 0.008 0.000 1.033 89 L HN -0.022 nan 8.230 nan 0.000 0.474 90 L N 0.271 121.488 121.223 -0.011 0.000 2.079 90 L HA -0.208 4.134 4.340 0.003 0.000 0.210 90 L C 2.812 179.668 176.870 -0.023 0.000 1.081 90 L CA 2.023 56.849 54.840 -0.023 0.000 0.752 90 L CB -1.006 41.040 42.059 -0.022 0.000 0.896 90 L HN 0.466 nan 8.230 nan 0.000 0.433 91 T N -3.621 110.926 114.554 -0.011 0.000 2.746 91 T HA -0.205 4.147 4.350 0.003 0.000 0.267 91 T C 1.820 176.518 174.700 -0.004 0.000 1.039 91 T CA 0.773 62.869 62.100 -0.007 0.000 1.142 91 T CB -0.264 68.604 68.868 0.000 0.000 0.866 91 T HN 0.242 nan 8.240 nan 0.000 0.444 92 Q N 1.444 121.245 119.800 0.001 0.000 2.226 92 Q HA 0.051 4.393 4.340 0.003 0.000 0.204 92 Q C 2.384 178.393 176.000 0.015 0.000 0.975 92 Q CA 1.179 56.989 55.803 0.012 0.000 0.866 92 Q CB -0.540 28.209 28.738 0.019 0.000 0.915 92 Q HN 0.914 nan 8.270 nan 0.000 0.440 93 I N -4.404 116.158 120.570 -0.014 0.000 3.875 93 I HA 0.379 4.551 4.170 0.003 0.000 0.329 93 I C 0.806 176.876 176.117 -0.079 0.000 1.295 93 I CA 0.510 61.779 61.300 -0.050 0.000 1.129 93 I CB -0.025 37.882 38.000 -0.155 0.000 1.008 93 I HN 0.104 nan 8.210 nan 0.000 0.413 94 G N 1.613 110.390 108.800 -0.038 0.000 2.160 94 G HA2 -0.309 3.653 3.960 0.003 0.000 0.244 94 G HA3 -0.309 3.653 3.960 0.003 0.000 0.244 94 G C 0.238 175.110 174.900 -0.047 0.000 1.022 94 G CA 0.103 45.185 45.100 -0.030 0.000 0.741 94 G HN 0.608 nan 8.290 nan 0.000 0.508 95 C N 2.095 121.360 119.300 -0.058 0.000 2.632 95 C HA 0.755 5.217 4.460 0.003 0.000 0.415 95 C C 1.230 176.204 174.990 -0.028 0.000 1.332 95 C CA 0.802 59.788 59.018 -0.054 0.000 1.874 95 C CB -0.606 27.099 27.740 -0.059 0.000 2.596 95 C HN 1.067 nan 8.230 nan 0.000 0.590 96 T N 4.643 119.185 114.554 -0.020 0.000 2.901 96 T HA 0.639 4.991 4.350 0.003 0.000 0.293 96 T C -0.966 173.739 174.700 0.008 0.000 1.084 96 T CA -0.921 61.176 62.100 -0.005 0.000 1.008 96 T CB 1.264 70.129 68.868 -0.006 0.000 1.170 96 T HN 0.421 nan 8.240 nan 0.000 0.509 97 L N 2.223 123.465 121.223 0.031 0.000 2.295 97 L HA 0.628 4.970 4.340 0.003 0.000 0.285 97 L C -0.804 176.131 176.870 0.107 0.000 1.035 97 L CA -0.366 54.517 54.840 0.071 0.000 0.806 97 L CB 0.860 42.976 42.059 0.094 0.000 1.214 97 L HN 0.811 nan 8.230 nan 0.000 0.426 98 N N 4.305 123.085 118.700 0.132 0.000 2.249 98 N HA 0.802 5.544 4.740 0.003 0.000 0.296 98 N C -1.164 174.488 175.510 0.237 0.000 1.051 98 N CA -0.443 52.669 53.050 0.103 0.000 0.815 98 N CB 2.032 40.534 38.487 0.025 0.000 1.487 98 N HN 0.389 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.931 119.950 -0.031 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.043 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574