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 3e17_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIGVLLMKSR ANEEYGLRLG SQIFVKEMTR TGLATKDGNL HEGDIILKIN DATA SEQUENCE GTVTENMSLT DARKLIEKSR GKLQLVVLRD 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 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 I N -0.824 119.736 120.570 -0.018 0.000 2.730 2 I HA 1.030 5.290 4.170 0.151 0.000 0.298 2 I C -0.094 176.012 176.117 -0.018 0.000 1.089 2 I CA -0.617 60.674 61.300 -0.016 0.000 1.041 2 I CB 2.314 40.305 38.000 -0.015 0.000 1.235 2 I HN 0.666 nan 8.210 nan 0.000 0.423 3 G N 3.935 112.725 108.800 -0.016 0.000 2.367 3 G HA2 0.623 4.674 3.960 0.151 0.000 0.314 3 G HA3 0.623 4.674 3.960 0.151 0.000 0.314 3 G C -1.014 173.875 174.900 -0.018 0.000 1.130 3 G CA -0.635 44.454 45.100 -0.018 0.000 0.864 3 G HN 0.538 nan 8.290 nan 0.000 0.486 4 V N 2.494 122.394 119.914 -0.024 0.000 2.577 4 V HA 0.464 4.675 4.120 0.151 0.000 0.303 4 V C -0.821 175.256 176.094 -0.027 0.000 1.042 4 V CA -0.774 61.512 62.300 -0.024 0.000 0.872 4 V CB 1.656 33.461 31.823 -0.030 0.000 0.998 4 V HN 0.679 nan 8.190 nan 0.000 0.423 5 L N 6.504 127.719 121.223 -0.013 0.000 2.319 5 L HA 0.662 5.093 4.340 0.151 0.000 0.281 5 L C -0.972 175.907 176.870 0.015 0.000 1.005 5 L CA 0.054 54.891 54.840 -0.006 0.000 0.828 5 L CB 1.241 43.302 42.059 0.004 0.000 1.227 5 L HN 0.547 nan 8.230 nan 0.000 0.415 6 L N 5.604 126.840 121.223 0.022 0.000 2.317 6 L HA 0.644 5.074 4.340 0.151 0.000 0.281 6 L C -0.566 176.419 176.870 0.192 0.000 1.024 6 L CA -0.561 54.342 54.840 0.104 0.000 0.810 6 L CB 1.850 43.971 42.059 0.104 0.000 1.240 6 L HN 0.684 nan 8.230 nan 0.000 0.427 7 M N 3.500 123.200 119.600 0.167 0.000 2.213 7 M HA 0.370 4.940 4.480 0.151 0.000 0.286 7 M C -0.966 175.377 176.300 0.072 0.000 1.008 7 M CA -0.253 55.122 55.300 0.125 0.000 0.937 7 M CB 1.764 34.405 32.600 0.068 0.000 1.600 7 M HN 0.330 nan 8.290 nan 0.000 0.450 8 K N 1.858 122.271 120.400 0.022 0.000 2.168 8 K HA 0.722 5.132 4.320 0.151 0.000 0.258 8 K C -0.389 176.190 176.600 -0.035 0.000 1.010 8 K CA -0.297 55.950 56.287 -0.067 0.000 0.929 8 K CB 1.070 33.469 32.500 -0.169 0.000 0.998 8 K HN 0.836 nan 8.250 nan 0.000 0.479 9 S N 0.005 115.680 115.700 -0.042 0.000 2.672 9 S HA 0.272 4.832 4.470 0.151 0.000 0.271 9 S C 0.370 174.950 174.600 -0.034 0.000 1.171 9 S CA -1.059 57.123 58.200 -0.029 0.000 0.817 9 S CB 1.134 64.326 63.200 -0.014 0.000 1.150 9 S HN 0.635 nan 8.310 nan 0.000 0.478 10 R N 0.092 120.577 120.500 -0.025 0.000 2.241 10 R HA 0.043 4.473 4.340 0.151 0.000 0.224 10 R C 2.198 178.485 176.300 -0.022 0.000 1.101 10 R CA 1.149 57.235 56.100 -0.024 0.000 0.995 10 R CB -0.743 29.546 30.300 -0.018 0.000 0.870 10 R HN 0.707 nan 8.270 nan 0.000 0.463 11 A N 1.102 123.911 122.820 -0.018 0.000 1.929 11 A HA -0.073 4.338 4.320 0.151 0.000 0.216 11 A C 0.778 178.351 177.584 -0.018 0.000 1.176 11 A CA 0.855 52.884 52.037 -0.014 0.000 0.628 11 A CB 0.085 19.080 19.000 -0.009 0.000 0.816 11 A HN 0.209 nan 8.150 nan 0.000 0.444 12 N N -0.723 117.960 118.700 -0.027 0.000 2.578 12 N HA 0.153 4.983 4.740 0.151 0.000 0.282 12 N C -0.893 174.577 175.510 -0.068 0.000 1.119 12 N CA -0.263 52.766 53.050 -0.036 0.000 0.948 12 N CB 1.323 39.799 38.487 -0.020 0.000 1.546 12 N HN 0.131 nan 8.380 nan 0.000 0.525 13 E N 1.034 121.183 120.200 -0.085 0.000 2.476 13 E HA 0.045 4.485 4.350 0.151 0.000 0.196 13 E C -0.529 175.956 176.600 -0.192 0.000 1.029 13 E CA 0.096 56.413 56.400 -0.138 0.000 0.896 13 E CB 0.914 30.552 29.700 -0.104 0.000 1.012 13 E HN 0.549 nan 8.360 nan 0.000 0.475 14 E N 0.472 120.588 120.200 -0.138 0.000 2.102 14 E HA 0.088 4.528 4.350 0.151 0.000 0.263 14 E C -0.005 176.560 176.600 -0.059 0.000 0.894 14 E CA -0.410 55.929 56.400 -0.103 0.000 0.746 14 E CB 0.508 30.187 29.700 -0.035 0.000 1.129 14 E HN -0.076 nan 8.360 nan 0.000 0.416 15 Y N 3.110 123.410 120.300 0.000 0.000 2.165 15 Y HA -0.049 4.593 4.550 0.153 0.000 0.286 15 Y C 1.937 177.837 175.900 -0.000 0.000 1.155 15 Y CA 1.644 59.744 58.100 0.000 0.000 1.164 15 Y CB -0.351 38.109 38.460 0.000 0.000 0.978 15 Y HN 0.863 nan 8.280 nan 0.000 0.513 16 G N 0.355 109.247 108.800 0.154 0.000 2.295 16 G HA2 -0.212 3.839 3.960 0.151 0.000 0.287 16 G HA3 -0.212 3.839 3.960 0.151 0.000 0.287 16 G C -0.625 174.323 174.900 0.080 0.000 1.055 16 G CA 0.307 45.460 45.100 0.087 0.000 0.922 16 G HN 0.302 nan 8.290 nan 0.000 0.503 17 L N -0.055 121.223 121.223 0.093 0.000 2.372 17 L HA 0.766 5.196 4.340 0.151 0.000 0.273 17 L C 0.028 176.920 176.870 0.037 0.000 0.989 17 L CA -1.404 53.465 54.840 0.048 0.000 0.841 17 L CB 1.441 43.510 42.059 0.017 0.000 1.225 17 L HN 0.294 nan 8.230 nan 0.000 0.414 18 R N 4.233 124.748 120.500 0.024 0.000 2.294 18 R HA 0.663 5.094 4.340 0.151 0.000 0.319 18 R C -1.275 175.030 176.300 0.008 0.000 0.984 18 R CA -0.662 55.450 56.100 0.019 0.000 0.861 18 R CB 0.853 31.164 30.300 0.018 0.000 1.104 18 R HN 0.547 nan 8.270 nan 0.000 0.451 19 L N 2.668 123.895 121.223 0.006 0.000 2.360 19 L HA 0.656 5.087 4.340 0.151 0.000 0.271 19 L C 0.711 177.585 176.870 0.005 0.000 1.057 19 L CA -0.108 54.732 54.840 0.001 0.000 0.803 19 L CB 1.698 43.755 42.059 -0.003 0.000 1.207 19 L HN 0.861 nan 8.230 nan 0.000 0.445 20 G N -0.160 108.643 108.800 0.005 0.000 2.730 20 G HA2 0.709 4.759 3.960 0.151 0.000 0.289 20 G HA3 0.709 4.759 3.960 0.151 0.000 0.289 20 G C -1.398 173.510 174.900 0.014 0.000 1.341 20 G CA -0.284 44.822 45.100 0.010 0.000 0.932 20 G HN 0.670 nan 8.290 nan 0.000 0.481 21 S N -1.006 114.707 115.700 0.021 0.000 2.568 21 S HA 0.751 5.312 4.470 0.151 0.000 0.293 21 S C -0.712 173.915 174.600 0.043 0.000 1.089 21 S CA -0.645 57.575 58.200 0.034 0.000 0.945 21 S CB 2.040 65.263 63.200 0.038 0.000 1.077 21 S HN 1.011 nan 8.310 nan 0.000 0.485 22 Q N 1.610 121.451 119.800 0.068 0.000 2.397 22 Q HA 0.602 5.032 4.340 0.151 0.000 0.275 22 Q C -1.329 174.762 176.000 0.152 0.000 1.090 22 Q CA -1.149 54.706 55.803 0.087 0.000 0.809 22 Q CB 1.258 30.039 28.738 0.072 0.000 1.362 22 Q HN 0.594 nan 8.270 nan 0.000 0.431 23 I N 3.295 123.941 120.570 0.126 0.000 2.365 23 I HA 0.446 4.706 4.170 0.151 0.000 0.291 23 I C -0.292 175.937 176.117 0.187 0.000 1.004 23 I CA -0.502 60.866 61.300 0.112 0.000 1.311 23 I CB 0.306 38.325 38.000 0.031 0.000 1.401 23 I HN 0.724 nan 8.210 nan 0.000 0.491 24 F N 4.775 124.727 119.950 0.002 0.000 2.629 24 F HA 0.677 5.204 4.527 -0.000 0.000 0.316 24 F C -0.809 174.995 175.800 0.007 0.000 1.081 24 F CA -1.313 56.690 58.000 0.005 0.000 0.954 24 F CB 0.780 39.784 39.000 0.007 0.000 1.337 24 F HN -0.032 nan 8.300 nan 0.000 0.474 25 V N 3.335 123.297 119.914 0.079 0.000 2.387 25 V HA 0.119 4.330 4.120 0.151 0.000 0.260 25 V C 1.011 177.096 176.094 -0.016 0.000 1.054 25 V CA -0.114 62.172 62.300 -0.024 0.000 0.967 25 V CB 0.391 32.250 31.823 0.060 0.000 1.036 25 V HN 0.880 nan 8.190 nan 0.000 0.481 26 K N 4.239 124.478 120.400 -0.269 0.000 2.031 26 K HA 0.036 4.446 4.320 0.151 0.000 0.205 26 K C 0.780 177.385 176.600 0.009 0.000 1.049 26 K CA 1.318 57.526 56.287 -0.131 0.000 0.939 26 K CB 0.250 32.596 32.500 -0.257 0.000 0.717 26 K HN 0.763 nan 8.250 nan 0.000 0.438 27 E N -0.565 119.620 120.200 -0.025 0.000 2.372 27 E HA 0.247 4.688 4.350 0.151 0.000 0.279 27 E C -1.449 175.150 176.600 -0.002 0.000 0.946 27 E CA -0.522 55.881 56.400 0.004 0.000 0.769 27 E CB 1.165 30.864 29.700 -0.003 0.000 1.230 27 E HN 0.063 nan 8.360 nan 0.000 0.442 28 M N 2.647 122.255 119.600 0.013 0.000 2.243 28 M HA 0.266 4.837 4.480 0.151 0.000 0.324 28 M C 0.032 176.337 176.300 0.009 0.000 1.031 28 M CA -0.851 54.456 55.300 0.011 0.000 0.949 28 M CB 1.818 34.432 32.600 0.024 0.000 1.615 28 M HN 0.591 nan 8.290 nan 0.000 0.430 29 T N -0.623 113.933 114.554 0.003 0.000 2.898 29 T HA 0.291 4.732 4.350 0.151 0.000 0.301 29 T C 1.042 175.745 174.700 0.006 0.000 1.049 29 T CA -0.470 61.632 62.100 0.002 0.000 1.095 29 T CB 1.206 70.073 68.868 -0.002 0.000 0.976 29 T HN 0.719 nan 8.240 nan 0.000 0.539 30 R N 0.529 121.032 120.500 0.005 0.000 2.120 30 R HA -0.067 4.363 4.340 0.151 0.000 0.234 30 R C 2.374 178.677 176.300 0.005 0.000 1.123 30 R CA 1.835 57.938 56.100 0.006 0.000 0.975 30 R CB -0.612 29.691 30.300 0.005 0.000 0.866 30 R HN 0.947 nan 8.270 nan 0.000 0.446 31 T N -3.126 111.429 114.554 0.003 0.000 3.060 31 T HA 0.159 4.600 4.350 0.151 0.000 0.249 31 T C 0.955 175.656 174.700 0.002 0.000 1.079 31 T CA 0.039 62.140 62.100 0.002 0.000 1.013 31 T CB 0.577 69.446 68.868 0.001 0.000 0.975 31 T HN 0.147 nan 8.240 nan 0.000 0.518 32 G N 0.751 109.552 108.800 0.002 0.000 2.562 32 G HA2 0.514 4.564 3.960 0.151 0.000 0.275 32 G HA3 0.514 4.564 3.960 0.151 0.000 0.275 32 G C 0.664 175.565 174.900 0.001 0.000 1.196 32 G CA -0.812 44.288 45.100 0.000 0.000 0.908 32 G HN 0.313 nan 8.290 nan 0.000 0.524 33 L N 0.642 121.865 121.223 -0.001 0.000 2.141 33 L HA -0.090 4.340 4.340 0.151 0.000 0.209 33 L C 3.231 180.102 176.870 0.001 0.000 1.094 33 L CA 1.244 56.084 54.840 -0.000 0.000 0.763 33 L CB -0.359 41.698 42.059 -0.003 0.000 0.908 33 L HN 0.635 nan 8.230 nan 0.000 0.437 34 A N -0.239 122.582 122.820 0.001 0.000 1.883 34 A HA -0.220 4.191 4.320 0.151 0.000 0.217 34 A C 2.394 179.987 177.584 0.014 0.000 1.186 34 A CA 2.485 54.525 52.037 0.004 0.000 0.624 34 A CB -0.919 18.082 19.000 0.003 0.000 0.822 34 A HN 0.354 nan 8.150 nan 0.000 0.444 35 T N -0.569 113.994 114.554 0.015 0.000 2.737 35 T HA -0.122 4.318 4.350 0.151 0.000 0.265 35 T C 2.009 176.721 174.700 0.019 0.000 1.038 35 T CA 1.611 63.724 62.100 0.022 0.000 1.144 35 T CB -0.183 68.696 68.868 0.018 0.000 0.866 35 T HN 0.607 nan 8.240 nan 0.000 0.434 36 K N 0.920 121.327 120.400 0.012 0.000 2.063 36 K HA -0.207 4.204 4.320 0.151 0.000 0.208 36 K C 2.051 178.657 176.600 0.011 0.000 1.048 36 K CA 2.028 58.321 56.287 0.010 0.000 0.928 36 K CB -0.251 32.253 32.500 0.006 0.000 0.713 36 K HN 0.316 nan 8.250 nan 0.000 0.442 37 D N -1.350 119.055 120.400 0.009 0.000 2.144 37 D HA -0.102 4.628 4.640 0.151 0.000 0.200 37 D C 1.144 177.451 176.300 0.012 0.000 0.978 37 D CA 1.975 55.979 54.000 0.006 0.000 0.833 37 D CB 0.001 40.801 40.800 -0.000 0.000 0.961 37 D HN 0.493 nan 8.370 nan 0.000 0.470 38 G N -0.338 108.475 108.800 0.022 0.000 2.179 38 G HA2 -0.339 3.711 3.960 0.151 0.000 0.260 38 G HA3 -0.339 3.711 3.960 0.151 0.000 0.260 38 G C 1.188 176.117 174.900 0.049 0.000 0.977 38 G CA 0.575 45.701 45.100 0.042 0.000 0.641 38 G HN 0.357 nan 8.290 nan 0.000 0.533 39 N N -0.334 118.367 118.700 0.002 0.000 2.305 39 N HA 0.126 4.957 4.740 0.151 0.000 0.179 39 N C 1.278 176.679 175.510 -0.182 0.000 1.019 39 N CA 0.223 53.236 53.050 -0.061 0.000 0.869 39 N CB 0.153 38.604 38.487 -0.059 0.000 1.000 39 N HN 0.431 nan 8.380 nan 0.000 0.431 40 L N 1.612 122.776 121.223 -0.099 0.000 2.461 40 L HA 0.061 4.491 4.340 0.151 0.000 0.272 40 L C -0.153 176.725 176.870 0.013 0.000 1.197 40 L CA 0.295 55.073 54.840 -0.104 0.000 0.836 40 L CB 0.364 42.410 42.059 -0.023 0.000 1.105 40 L HN 0.208 nan 8.230 nan 0.000 0.477 41 H N 1.510 120.594 119.070 0.023 0.000 2.572 41 H HA 0.202 4.847 4.556 0.149 0.000 0.359 41 H C -0.674 174.680 175.328 0.043 0.000 1.134 41 H CA -0.969 55.095 56.048 0.028 0.000 1.187 41 H CB 1.903 31.680 29.762 0.026 0.000 1.597 41 H HN 0.530 nan 8.280 nan 0.000 0.524 42 E N 1.254 121.558 120.200 0.173 0.000 2.502 42 E HA 0.010 4.451 4.350 0.151 0.000 0.261 42 E C 0.765 177.461 176.600 0.160 0.000 0.974 42 E CA 1.141 57.622 56.400 0.136 0.000 0.936 42 E CB 0.223 29.979 29.700 0.094 0.000 0.926 42 E HN 0.974 nan 8.360 nan 0.000 0.459 43 G N 3.907 112.838 108.800 0.218 0.000 2.205 43 G HA2 -0.252 3.799 3.960 0.151 0.000 0.261 43 G HA3 -0.252 3.799 3.960 0.151 0.000 0.261 43 G C -0.088 174.923 174.900 0.185 0.000 0.980 43 G CA 0.195 45.425 45.100 0.216 0.000 0.632 43 G HN 0.667 nan 8.290 nan 0.000 0.533 44 D N 1.047 121.549 120.400 0.171 0.000 2.488 44 D HA 0.263 4.994 4.640 0.151 0.000 0.238 44 D C 1.132 177.518 176.300 0.143 0.000 1.138 44 D CA 0.206 54.279 54.000 0.121 0.000 0.873 44 D CB 0.472 41.314 40.800 0.070 0.000 1.183 44 D HN 0.192 nan 8.370 nan 0.000 0.458 45 I N 3.739 124.370 120.570 0.102 0.000 2.325 45 I HA 0.118 4.378 4.170 0.151 0.000 0.291 45 I C 0.491 176.650 176.117 0.069 0.000 1.019 45 I CA -0.574 60.791 61.300 0.108 0.000 1.302 45 I CB 0.526 38.569 38.000 0.070 0.000 1.401 45 I HN 0.108 nan 8.210 nan 0.000 0.485 46 I N 7.214 127.826 120.570 0.069 0.000 2.416 46 I HA 0.110 4.371 4.170 0.151 0.000 0.288 46 I C 1.176 177.311 176.117 0.030 0.000 1.051 46 I CA 0.036 61.356 61.300 0.034 0.000 1.375 46 I CB 1.176 39.188 38.000 0.020 0.000 1.407 46 I HN 0.543 nan 8.210 nan 0.000 0.516 47 L N 5.328 126.562 121.223 0.018 0.000 2.357 47 L HA 0.158 4.588 4.340 0.151 0.000 0.211 47 L C 0.524 177.400 176.870 0.009 0.000 1.075 47 L CA 0.632 55.481 54.840 0.014 0.000 0.830 47 L CB 0.022 42.087 42.059 0.010 0.000 0.996 47 L HN 0.544 nan 8.230 nan 0.000 0.467 48 K N 0.227 120.630 120.400 0.005 0.000 2.527 48 K HA 0.588 4.999 4.320 0.151 0.000 0.260 48 K C -1.299 175.300 176.600 -0.002 0.000 0.937 48 K CA -0.466 55.822 56.287 0.001 0.000 0.826 48 K CB 3.036 35.536 32.500 0.000 0.000 1.359 48 K HN -0.130 nan 8.250 nan 0.000 0.434 49 I N 2.655 123.223 120.570 -0.003 0.000 2.411 49 I HA 0.197 4.458 4.170 0.151 0.000 0.284 49 I C -0.434 175.679 176.117 -0.006 0.000 1.012 49 I CA -0.770 60.527 61.300 -0.006 0.000 1.119 49 I CB 1.426 39.421 38.000 -0.008 0.000 1.261 49 I HN 0.627 nan 8.210 nan 0.000 0.448 50 N N 5.300 123.996 118.700 -0.006 0.000 2.714 50 N HA -0.215 4.616 4.740 0.151 0.000 0.252 50 N C 0.924 176.431 175.510 -0.004 0.000 1.014 50 N CA 1.438 54.484 53.050 -0.006 0.000 0.735 50 N CB -0.724 37.759 38.487 -0.006 0.000 0.924 50 N HN 1.172 nan 8.380 nan 0.000 0.540 51 G N -2.792 106.006 108.800 -0.003 0.000 2.241 51 G HA2 -0.302 3.748 3.960 0.151 0.000 0.244 51 G HA3 -0.302 3.748 3.960 0.151 0.000 0.244 51 G C 0.210 175.110 174.900 -0.001 0.000 0.998 51 G CA 0.501 45.599 45.100 -0.002 0.000 0.621 51 G HN 0.516 nan 8.290 nan 0.000 0.519 52 T N 1.979 116.533 114.554 -0.001 0.000 2.743 52 T HA 0.538 4.978 4.350 0.151 0.000 0.293 52 T C 0.601 175.302 174.700 0.001 0.000 0.945 52 T CA -0.254 61.845 62.100 -0.000 0.000 1.030 52 T CB 2.238 71.106 68.868 -0.001 0.000 0.912 52 T HN 0.418 nan 8.240 nan 0.000 0.483 53 V N 4.447 124.363 119.914 0.003 0.000 2.655 53 V HA 0.108 4.318 4.120 0.151 0.000 0.300 53 V C 1.753 177.851 176.094 0.007 0.000 1.044 53 V CA 0.470 62.773 62.300 0.005 0.000 1.095 53 V CB 1.072 32.898 31.823 0.005 0.000 0.952 53 V HN 1.156 nan 8.190 nan 0.000 0.485 54 T N 0.185 114.744 114.554 0.010 0.000 3.001 54 T HA 0.152 4.593 4.350 0.151 0.000 0.251 54 T C 0.595 175.306 174.700 0.018 0.000 1.040 54 T CA -0.194 61.913 62.100 0.013 0.000 0.985 54 T CB -0.011 68.865 68.868 0.013 0.000 1.011 54 T HN 0.642 nan 8.240 nan 0.000 0.509 55 E N 1.952 122.163 120.200 0.018 0.000 2.529 55 E HA -0.009 4.432 4.350 0.151 0.000 0.259 55 E C -0.019 176.592 176.600 0.018 0.000 0.966 55 E CA 0.093 56.505 56.400 0.020 0.000 0.937 55 E CB 0.095 29.805 29.700 0.016 0.000 0.923 55 E HN 0.275 nan 8.360 nan 0.000 0.468 56 N N 1.802 120.515 118.700 0.021 0.000 2.863 56 N HA -0.268 4.563 4.740 0.151 0.000 0.245 56 N C -0.214 175.306 175.510 0.016 0.000 1.001 56 N CA 1.257 54.318 53.050 0.018 0.000 0.901 56 N CB -1.441 37.054 38.487 0.014 0.000 1.124 56 N HN 0.592 nan 8.380 nan 0.000 0.582 57 M N 1.374 120.984 119.600 0.016 0.000 2.211 57 M HA 0.184 4.755 4.480 0.151 0.000 0.356 57 M C 0.642 176.950 176.300 0.013 0.000 1.216 57 M CA -0.280 55.028 55.300 0.012 0.000 1.134 57 M CB 0.726 33.331 32.600 0.009 0.000 1.564 57 M HN 0.263 nan 8.290 nan 0.000 0.463 58 S N 4.159 119.864 115.700 0.009 0.000 2.572 58 S HA 0.041 4.601 4.470 0.151 0.000 0.279 58 S C 0.875 175.475 174.600 0.001 0.000 1.341 58 S CA -0.822 57.383 58.200 0.008 0.000 1.043 58 S CB 0.933 64.136 63.200 0.005 0.000 0.887 58 S HN 0.870 nan 8.310 nan 0.000 0.516 59 L N 3.129 124.352 121.223 -0.001 0.000 2.013 59 L HA -0.094 4.337 4.340 0.151 0.000 0.212 59 L C 2.529 179.387 176.870 -0.021 0.000 1.073 59 L CA 2.464 57.294 54.840 -0.018 0.000 0.753 59 L CB -1.909 40.136 42.059 -0.024 0.000 0.890 59 L HN 1.004 nan 8.230 nan 0.000 0.432 60 T N -0.477 114.069 114.554 -0.013 0.000 2.665 60 T HA -0.196 4.244 4.350 0.151 0.000 0.268 60 T C 1.513 176.206 174.700 -0.011 0.000 1.035 60 T CA 1.683 63.776 62.100 -0.012 0.000 1.151 60 T CB -0.409 68.455 68.868 -0.007 0.000 0.862 60 T HN 0.391 nan 8.240 nan 0.000 0.438 61 D N 1.149 121.545 120.400 -0.008 0.000 2.117 61 D HA 0.007 4.738 4.640 0.151 0.000 0.197 61 D C 2.372 178.667 176.300 -0.010 0.000 0.987 61 D CA 1.227 55.223 54.000 -0.007 0.000 0.829 61 D CB -0.597 40.201 40.800 -0.003 0.000 0.961 61 D HN 0.400 nan 8.370 nan 0.000 0.460 62 A N 0.984 123.797 122.820 -0.012 0.000 1.908 62 A HA -0.216 4.195 4.320 0.151 0.000 0.218 62 A C 2.167 179.738 177.584 -0.022 0.000 1.181 62 A CA 1.441 53.468 52.037 -0.016 0.000 0.627 62 A CB -0.479 18.509 19.000 -0.020 0.000 0.818 62 A HN 0.137 nan 8.150 nan 0.000 0.445 63 R N -0.346 120.138 120.500 -0.026 0.000 2.096 63 R HA -0.104 4.327 4.340 0.151 0.000 0.235 63 R C 2.152 178.440 176.300 -0.020 0.000 1.127 63 R CA 1.580 57.664 56.100 -0.027 0.000 0.968 63 R CB -0.259 30.023 30.300 -0.030 0.000 0.861 63 R HN 0.524 nan 8.270 nan 0.000 0.440 64 K N 0.571 120.962 120.400 -0.015 0.000 2.097 64 K HA -0.102 4.308 4.320 0.151 0.000 0.206 64 K C 2.036 178.630 176.600 -0.011 0.000 1.049 64 K CA 1.083 57.363 56.287 -0.012 0.000 0.933 64 K CB -0.092 32.403 32.500 -0.009 0.000 0.717 64 K HN 0.158 nan 8.250 nan 0.000 0.442 65 L N 0.794 122.010 121.223 -0.012 0.000 2.141 65 L HA -0.141 4.290 4.340 0.151 0.000 0.209 65 L C 2.266 179.129 176.870 -0.012 0.000 1.094 65 L CA 0.906 55.740 54.840 -0.010 0.000 0.763 65 L CB -0.338 41.716 42.059 -0.009 0.000 0.908 65 L HN 0.192 nan 8.230 nan 0.000 0.437 66 I N -0.488 120.072 120.570 -0.015 0.000 2.252 66 I HA -0.209 4.052 4.170 0.151 0.000 0.245 66 I C 2.425 178.534 176.117 -0.014 0.000 1.102 66 I CA 0.991 62.281 61.300 -0.017 0.000 1.385 66 I CB -0.402 37.585 38.000 -0.022 0.000 1.064 66 I HN 0.290 nan 8.210 nan 0.000 0.414 67 E N 0.938 121.130 120.200 -0.014 0.000 2.204 67 E HA -0.153 4.287 4.350 0.151 0.000 0.195 67 E C 2.150 178.745 176.600 -0.009 0.000 0.990 67 E CA 0.905 57.298 56.400 -0.012 0.000 0.821 67 E CB -0.207 29.486 29.700 -0.011 0.000 0.750 67 E HN 0.349 nan 8.360 nan 0.000 0.477 68 K N 0.534 120.929 120.400 -0.009 0.000 2.418 68 K HA 0.022 4.433 4.320 0.151 0.000 0.195 68 K C 2.274 178.870 176.600 -0.007 0.000 1.035 68 K CA 0.725 57.007 56.287 -0.007 0.000 1.003 68 K CB -0.274 32.222 32.500 -0.006 0.000 0.793 68 K HN 0.386 nan 8.250 nan 0.000 0.494 69 S N 0.740 116.435 115.700 -0.008 0.000 2.442 69 S HA -0.141 4.419 4.470 0.151 0.000 0.236 69 S C 0.890 175.486 174.600 -0.007 0.000 1.007 69 S CA 0.624 58.819 58.200 -0.008 0.000 0.965 69 S CB -0.589 62.606 63.200 -0.009 0.000 0.773 69 S HN 0.499 nan 8.310 nan 0.000 0.504 70 R N 0.827 121.324 120.500 -0.007 0.000 3.251 70 R HA -0.156 4.274 4.340 0.151 0.000 0.249 70 R C 1.061 177.358 176.300 -0.006 0.000 0.949 70 R CA 0.266 56.362 56.100 -0.006 0.000 0.645 70 R CB -2.308 27.989 30.300 -0.005 0.000 1.065 70 R HN 1.000 nan 8.270 nan 0.000 0.452 71 G N -0.347 108.450 108.800 -0.006 0.000 2.179 71 G HA2 -0.389 3.662 3.960 0.151 0.000 0.260 71 G HA3 -0.389 3.662 3.960 0.151 0.000 0.260 71 G C 0.040 174.936 174.900 -0.006 0.000 0.977 71 G CA 0.681 45.778 45.100 -0.006 0.000 0.641 71 G HN 0.438 nan 8.290 nan 0.000 0.533 72 K N -0.037 120.359 120.400 -0.006 0.000 2.535 72 K HA 0.654 5.064 4.320 0.151 0.000 0.253 72 K C -1.219 175.376 176.600 -0.007 0.000 0.953 72 K CA -1.040 55.243 56.287 -0.006 0.000 0.863 72 K CB 0.826 33.323 32.500 -0.005 0.000 1.111 72 K HN 0.146 nan 8.250 nan 0.000 0.431 73 L N 4.300 125.518 121.223 -0.008 0.000 2.324 73 L HA 0.353 4.783 4.340 0.151 0.000 0.274 73 L C -1.059 175.805 176.870 -0.010 0.000 1.012 73 L CA -0.240 54.594 54.840 -0.010 0.000 0.859 73 L CB 1.397 43.450 42.059 -0.011 0.000 1.224 73 L HN 0.607 nan 8.230 nan 0.000 0.429 74 Q N 4.387 124.181 119.800 -0.009 0.000 2.360 74 Q HA 0.573 5.004 4.340 0.151 0.000 0.254 74 Q C -1.664 174.330 176.000 -0.010 0.000 0.975 74 Q CA 0.035 55.832 55.803 -0.010 0.000 0.912 74 Q CB 0.906 29.640 28.738 -0.008 0.000 1.212 74 Q HN 0.717 nan 8.270 nan 0.000 0.452 75 L N 3.583 124.799 121.223 -0.012 0.000 2.334 75 L HA 0.687 5.118 4.340 0.151 0.000 0.275 75 L C -0.662 176.200 176.870 -0.013 0.000 1.036 75 L CA -1.302 53.530 54.840 -0.012 0.000 0.807 75 L CB 1.854 43.904 42.059 -0.016 0.000 1.231 75 L HN 0.348 nan 8.230 nan 0.000 0.438 76 V N 3.001 122.909 119.914 -0.009 0.000 2.495 76 V HA 0.538 4.748 4.120 0.151 0.000 0.298 76 V C -0.209 175.880 176.094 -0.007 0.000 1.031 76 V CA -0.608 61.687 62.300 -0.009 0.000 0.871 76 V CB 2.314 34.134 31.823 -0.006 0.000 0.988 76 V HN 0.435 nan 8.190 nan 0.000 0.432 77 V N 4.930 124.837 119.914 -0.012 0.000 2.735 77 V HA 0.437 4.648 4.120 0.151 0.000 0.310 77 V C -0.547 175.543 176.094 -0.007 0.000 1.061 77 V CA -0.832 61.462 62.300 -0.010 0.000 0.913 77 V CB 2.153 33.958 31.823 -0.029 0.000 1.005 77 V HN 0.705 nan 8.190 nan 0.000 0.428 78 L N 6.227 127.453 121.223 0.006 0.000 2.418 78 L HA 0.449 4.880 4.340 0.151 0.000 0.274 78 L C -0.069 176.804 176.870 0.005 0.000 1.135 78 L CA 0.589 55.434 54.840 0.008 0.000 0.870 78 L CB -0.085 41.984 42.059 0.016 0.000 1.154 78 L HN 0.542 nan 8.230 nan 0.000 0.462 79 R N 4.667 125.168 120.500 0.002 0.000 2.680 79 R HA 0.652 5.083 4.340 0.151 0.000 0.278 79 R C -0.686 175.619 176.300 0.008 0.000 1.582 79 R CA 0.320 56.424 56.100 0.006 0.000 1.177 79 R CB 0.508 30.806 30.300 -0.004 0.000 1.232 79 R HN 0.907 nan 8.270 nan 0.000 0.528 80 D N 0.000 120.407 120.400 0.011 0.000 6.856 80 D HA 0.000 4.731 4.640 0.151 0.000 0.175 80 D CA 0.000 54.005 54.000 0.008 0.000 0.868 80 D CB 0.000 40.803 40.800 0.005 0.000 0.688 80 D HN 0.000 nan 8.370 nan 0.000 0.683