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 2wx0_1_F DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRL 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 0.000 176.221 176.300 -0.132 0.000 0.000 1 M CA 0.000 55.247 55.300 -0.088 0.000 0.000 1 M CB 0.000 32.549 32.600 -0.085 0.000 0.000 2 Q N 4.494 124.187 119.800 -0.178 0.000 2.271 2 Q HA 0.815 5.157 4.340 0.004 0.000 0.258 2 Q C -1.263 174.448 176.000 -0.482 0.000 0.936 2 Q CA -0.690 54.933 55.803 -0.299 0.000 0.909 2 Q CB 1.541 30.106 28.738 -0.287 0.000 1.253 2 Q HN 0.650 nan 8.270 nan 0.000 0.440 3 I N -1.086 119.156 120.570 -0.547 0.000 3.002 3 I HA 0.638 4.810 4.170 0.004 0.000 0.310 3 I C -1.319 174.358 176.117 -0.734 0.000 1.087 3 I CA -1.210 59.712 61.300 -0.630 0.000 1.017 3 I CB 1.884 39.687 38.000 -0.328 0.000 1.226 3 I HN 0.403 nan 8.210 nan 0.000 0.443 4 F N 2.458 122.372 119.950 -0.060 0.000 2.482 4 F HA 0.674 5.202 4.527 0.003 0.000 0.331 4 F C -0.363 175.384 175.800 -0.088 0.000 1.115 4 F CA -1.164 56.799 58.000 -0.062 0.000 0.955 4 F CB 2.150 41.120 39.000 -0.051 0.000 1.136 4 F HN 0.093 nan 8.300 nan 0.000 0.452 5 V N 3.276 123.241 119.914 0.085 0.000 2.357 5 V HA 0.371 4.494 4.120 0.004 0.000 0.284 5 V C -0.368 175.707 176.094 -0.032 0.000 1.018 5 V CA -0.940 61.356 62.300 -0.007 0.000 0.841 5 V CB 1.577 33.394 31.823 -0.011 0.000 0.991 5 V HN 0.673 nan 8.190 nan 0.000 0.437 6 K N 3.116 123.435 120.400 -0.135 0.000 2.182 6 K HA 0.665 4.987 4.320 0.004 0.000 0.262 6 K C 0.227 176.798 176.600 -0.049 0.000 0.957 6 K CA -0.388 55.814 56.287 -0.141 0.000 0.842 6 K CB 1.714 34.022 32.500 -0.319 0.000 1.099 6 K HN 0.858 nan 8.250 nan 0.000 0.438 7 T N 0.563 115.121 114.554 0.007 0.000 2.884 7 T HA 0.195 4.547 4.350 0.004 0.000 0.277 7 T C 1.031 175.776 174.700 0.075 0.000 0.976 7 T CA -0.749 61.377 62.100 0.044 0.000 0.956 7 T CB 0.725 69.609 68.868 0.026 0.000 1.113 7 T HN 0.507 nan 8.240 nan 0.000 0.554 8 L N 1.104 122.367 121.223 0.066 0.000 2.376 8 L HA 0.084 4.426 4.340 0.004 0.000 0.219 8 L C 2.690 179.586 176.870 0.044 0.000 1.133 8 L CA 1.894 56.771 54.840 0.062 0.000 0.816 8 L CB -0.602 41.482 42.059 0.042 0.000 0.933 8 L HN 1.060 nan 8.230 nan 0.000 0.449 9 T N -4.778 109.796 114.554 0.034 0.000 3.129 9 T HA 0.242 4.595 4.350 0.004 0.000 0.251 9 T C 1.502 176.216 174.700 0.022 0.000 1.117 9 T CA 0.403 62.517 62.100 0.023 0.000 1.034 9 T CB 0.040 68.917 68.868 0.015 0.000 0.968 9 T HN 0.425 nan 8.240 nan 0.000 0.526 10 G N 1.372 110.192 108.800 0.032 0.000 2.176 10 G HA2 -0.289 3.673 3.960 0.004 0.000 0.253 10 G HA3 -0.289 3.673 3.960 0.004 0.000 0.253 10 G C 0.061 174.963 174.900 0.003 0.000 0.979 10 G CA 0.180 45.295 45.100 0.025 0.000 0.641 10 G HN 0.927 nan 8.290 nan 0.000 0.530 11 K N 1.609 122.011 120.400 0.003 0.000 2.412 11 K HA 0.530 4.853 4.320 0.004 0.000 0.281 11 K C 0.069 176.662 176.600 -0.011 0.000 1.027 11 K CA 0.577 56.861 56.287 -0.005 0.000 0.989 11 K CB 0.437 32.938 32.500 0.002 0.000 0.935 11 K HN 0.067 nan 8.250 nan 0.000 0.475 12 T N 5.653 120.196 114.554 -0.019 0.000 2.855 12 T HA 0.517 4.869 4.350 0.004 0.000 0.281 12 T C -0.661 174.049 174.700 0.016 0.000 1.007 12 T CA -0.743 61.347 62.100 -0.017 0.000 1.009 12 T CB 0.512 69.341 68.868 -0.066 0.000 0.983 12 T HN 0.699 nan 8.240 nan 0.000 0.455 13 I N 0.725 121.327 120.570 0.053 0.000 2.647 13 I HA 0.667 4.840 4.170 0.004 0.000 0.295 13 I C -1.030 175.171 176.117 0.141 0.000 1.078 13 I CA -0.508 60.834 61.300 0.071 0.000 1.048 13 I CB 2.378 40.399 38.000 0.036 0.000 1.239 13 I HN 0.460 nan 8.210 nan 0.000 0.421 14 T N 7.456 122.093 114.554 0.138 0.000 2.824 14 T HA 0.631 4.984 4.350 0.004 0.000 0.280 14 T C -0.351 174.359 174.700 0.016 0.000 0.995 14 T CA -0.483 61.703 62.100 0.144 0.000 1.009 14 T CB 1.402 70.391 68.868 0.203 0.000 0.955 14 T HN 0.402 nan 8.240 nan 0.000 0.452 15 L N 1.959 123.141 121.223 -0.068 0.000 2.370 15 L HA 0.597 4.939 4.340 0.004 0.000 0.266 15 L C -0.329 176.475 176.870 -0.110 0.000 1.002 15 L CA -1.184 53.611 54.840 -0.076 0.000 0.818 15 L CB 2.266 44.276 42.059 -0.081 0.000 1.325 15 L HN 0.479 nan 8.230 nan 0.000 0.418 16 E N 2.163 122.318 120.200 -0.076 0.000 2.167 16 E HA 0.526 4.878 4.350 0.004 0.000 0.284 16 E C -0.981 175.574 176.600 -0.074 0.000 1.016 16 E CA -0.400 55.954 56.400 -0.077 0.000 0.817 16 E CB 1.285 30.955 29.700 -0.050 0.000 1.080 16 E HN 0.382 nan 8.360 nan 0.000 0.397 17 V N 0.969 120.831 119.914 -0.088 0.000 3.156 17 V HA 0.773 4.896 4.120 0.004 0.000 0.310 17 V C -0.759 175.295 176.094 -0.067 0.000 1.234 17 V CA -1.074 61.181 62.300 -0.076 0.000 1.065 17 V CB 2.005 33.773 31.823 -0.092 0.000 1.088 17 V HN 0.505 nan 8.190 nan 0.000 0.451 18 E N 0.527 120.694 120.200 -0.055 0.000 2.248 18 E HA 0.621 4.973 4.350 0.004 0.000 0.267 18 E C -2.347 174.226 176.600 -0.045 0.000 0.877 18 E CA -2.326 54.047 56.400 -0.046 0.000 0.759 18 E CB 2.510 32.190 29.700 -0.033 0.000 1.182 18 E HN 0.466 nan 8.360 nan 0.000 0.418 19 P HA -0.187 nan 4.420 nan 0.000 0.217 19 P C 0.464 177.750 177.300 -0.024 0.000 1.151 19 P CA 1.424 64.502 63.100 -0.036 0.000 0.849 19 P CB 0.220 31.902 31.700 -0.030 0.000 0.787 20 S N -1.925 113.762 115.700 -0.021 0.000 2.595 20 S HA -0.041 4.431 4.470 0.004 0.000 0.235 20 S C 0.668 175.260 174.600 -0.013 0.000 0.974 20 S CA 0.316 58.506 58.200 -0.016 0.000 0.942 20 S CB -0.943 62.248 63.200 -0.015 0.000 0.766 20 S HN 0.151 nan 8.310 nan 0.000 0.536 21 D N 3.456 123.847 120.400 -0.016 0.000 2.389 21 D HA 0.204 4.846 4.640 0.004 0.000 0.247 21 D C 0.786 177.087 176.300 0.001 0.000 1.128 21 D CA 0.350 54.342 54.000 -0.013 0.000 0.884 21 D CB 1.302 42.087 40.800 -0.025 0.000 1.194 21 D HN 0.391 nan 8.370 nan 0.000 0.441 22 T N -0.519 114.039 114.554 0.007 0.000 2.816 22 T HA 0.167 4.519 4.350 0.004 0.000 0.282 22 T C 1.756 176.470 174.700 0.024 0.000 0.993 22 T CA -0.800 61.314 62.100 0.024 0.000 0.994 22 T CB 0.731 69.611 68.868 0.020 0.000 1.025 22 T HN 0.140 nan 8.240 nan 0.000 0.529 23 I N 0.312 120.910 120.570 0.047 0.000 2.394 23 I HA -0.050 4.123 4.170 0.004 0.000 0.251 23 I C 2.540 178.665 176.117 0.012 0.000 1.136 23 I CA 1.281 62.599 61.300 0.030 0.000 1.425 23 I CB -1.375 36.657 38.000 0.053 0.000 1.079 23 I HN 0.884 nan 8.210 nan 0.000 0.425 24 E N 1.144 121.354 120.200 0.018 0.000 2.077 24 E HA -0.222 4.130 4.350 0.004 0.000 0.193 24 E C 1.866 178.467 176.600 0.002 0.000 0.989 24 E CA 1.098 57.504 56.400 0.010 0.000 0.800 24 E CB 0.141 29.848 29.700 0.012 0.000 0.746 24 E HN 0.450 nan 8.360 nan 0.000 0.452 25 N N 0.172 118.872 118.700 -0.000 0.000 2.166 25 N HA -0.145 4.597 4.740 0.004 0.000 0.186 25 N C 1.888 177.390 175.510 -0.014 0.000 1.019 25 N CA 1.021 54.067 53.050 -0.007 0.000 0.856 25 N CB -0.305 38.177 38.487 -0.009 0.000 0.993 25 N HN 0.072 nan 8.380 nan 0.000 0.426 26 V N 1.541 121.445 119.914 -0.017 0.000 2.427 26 V HA -0.163 3.959 4.120 0.004 0.000 0.248 26 V C 2.174 178.255 176.094 -0.022 0.000 1.051 26 V CA 1.405 63.689 62.300 -0.028 0.000 1.048 26 V CB -0.342 31.456 31.823 -0.041 0.000 0.666 26 V HN 0.292 nan 8.190 nan 0.000 0.456 27 K N 0.362 120.754 120.400 -0.014 0.000 2.057 27 K HA -0.065 4.257 4.320 0.004 0.000 0.206 27 K C 2.378 178.973 176.600 -0.008 0.000 1.050 27 K CA 1.313 57.594 56.287 -0.010 0.000 0.935 27 K CB -0.436 32.061 32.500 -0.004 0.000 0.715 27 K HN 0.444 nan 8.250 nan 0.000 0.439 28 A N 2.202 125.018 122.820 -0.007 0.000 1.892 28 A HA -0.264 4.059 4.320 0.004 0.000 0.218 28 A C 1.937 179.516 177.584 -0.009 0.000 1.188 28 A CA 1.848 53.881 52.037 -0.006 0.000 0.631 28 A CB -0.411 18.586 19.000 -0.006 0.000 0.822 28 A HN 0.225 nan 8.150 nan 0.000 0.447 29 K N -0.743 119.649 120.400 -0.013 0.000 2.057 29 K HA -0.039 4.284 4.320 0.004 0.000 0.207 29 K C 1.811 178.403 176.600 -0.012 0.000 1.049 29 K CA 1.496 57.774 56.287 -0.015 0.000 0.931 29 K CB -0.342 32.145 32.500 -0.023 0.000 0.714 29 K HN 0.550 nan 8.250 nan 0.000 0.440 30 I N 1.165 121.727 120.570 -0.012 0.000 2.315 30 I HA -0.300 3.873 4.170 0.004 0.000 0.248 30 I C 2.820 178.935 176.117 -0.004 0.000 1.117 30 I CA 1.172 62.467 61.300 -0.008 0.000 1.404 30 I CB -0.177 37.818 38.000 -0.008 0.000 1.071 30 I HN 0.280 nan 8.210 nan 0.000 0.419 31 Q N 0.911 120.708 119.800 -0.004 0.000 2.050 31 Q HA -0.258 4.085 4.340 0.004 0.000 0.202 31 Q C 1.693 177.692 176.000 -0.002 0.000 0.980 31 Q CA 2.052 57.854 55.803 -0.002 0.000 0.840 31 Q CB 0.045 28.782 28.738 -0.001 0.000 0.898 31 Q HN 0.421 nan 8.270 nan 0.000 0.424 32 D N 0.373 120.771 120.400 -0.003 0.000 2.092 32 D HA -0.170 4.472 4.640 0.004 0.000 0.193 32 D C 1.710 178.008 176.300 -0.002 0.000 0.994 32 D CA 1.369 55.367 54.000 -0.003 0.000 0.828 32 D CB -0.145 40.652 40.800 -0.005 0.000 0.963 32 D HN 0.231 nan 8.370 nan 0.000 0.450 33 K N 0.041 120.439 120.400 -0.002 0.000 2.025 33 K HA -0.102 4.221 4.320 0.004 0.000 0.207 33 K C 1.447 178.048 176.600 0.002 0.000 1.049 33 K CA 1.065 57.352 56.287 -0.000 0.000 0.933 33 K CB 0.321 32.821 32.500 -0.000 0.000 0.714 33 K HN -0.060 nan 8.250 nan 0.000 0.438 34 E N -1.625 118.576 120.200 0.001 0.000 2.447 34 E HA 0.095 4.447 4.350 0.004 0.000 0.204 34 E C 0.991 177.593 176.600 0.003 0.000 0.977 34 E CA 0.793 57.195 56.400 0.003 0.000 0.950 34 E CB 1.309 31.011 29.700 0.004 0.000 0.975 34 E HN 0.539 nan 8.360 nan 0.000 0.496 35 G N 1.733 110.534 108.800 0.002 0.000 2.175 35 G HA2 -0.266 3.696 3.960 0.004 0.000 0.244 35 G HA3 -0.266 3.696 3.960 0.004 0.000 0.244 35 G C 0.348 175.249 174.900 0.002 0.000 0.982 35 G CA 0.179 45.280 45.100 0.002 0.000 0.641 35 G HN 0.233 nan 8.290 nan 0.000 0.527 36 I N 2.523 123.094 120.570 0.003 0.000 2.396 36 I HA 0.271 4.443 4.170 0.004 0.000 0.289 36 I C -1.909 174.210 176.117 0.003 0.000 1.056 36 I CA -2.092 59.210 61.300 0.003 0.000 1.365 36 I CB 1.007 39.010 38.000 0.004 0.000 1.407 36 I HN -0.141 nan 8.210 nan 0.000 0.509 37 P HA 0.048 nan 4.420 nan 0.000 0.264 37 P C -1.999 175.303 177.300 0.003 0.000 1.193 37 P CA -0.908 62.194 63.100 0.003 0.000 0.763 37 P CB 0.184 31.886 31.700 0.003 0.000 0.810 38 P HA -0.239 nan 4.420 nan 0.000 0.216 38 P C 1.082 178.385 177.300 0.005 0.000 1.157 38 P CA 1.661 64.763 63.100 0.003 0.000 0.880 38 P CB -0.305 31.397 31.700 0.003 0.000 0.791 39 D N -0.521 119.882 120.400 0.005 0.000 2.384 39 D HA -0.193 4.449 4.640 0.004 0.000 0.222 39 D C 1.104 177.407 176.300 0.007 0.000 0.976 39 D CA 0.950 54.953 54.000 0.006 0.000 0.915 39 D CB -0.661 40.143 40.800 0.006 0.000 0.896 39 D HN 0.343 nan 8.370 nan 0.000 0.523 40 Q N -0.348 119.455 119.800 0.006 0.000 2.247 40 Q HA 0.145 4.488 4.340 0.004 0.000 0.204 40 Q C -0.030 175.974 176.000 0.008 0.000 0.872 40 Q CA -0.081 55.726 55.803 0.007 0.000 0.951 40 Q CB 0.626 29.368 28.738 0.006 0.000 1.099 40 Q HN 0.373 nan 8.270 nan 0.000 0.501 41 Q N 1.111 120.915 119.800 0.007 0.000 2.307 41 Q HA 0.420 4.763 4.340 0.004 0.000 0.262 41 Q C -0.747 175.257 176.000 0.008 0.000 0.961 41 Q CA -0.276 55.531 55.803 0.008 0.000 0.882 41 Q CB 1.537 30.278 28.738 0.004 0.000 1.264 41 Q HN 0.038 nan 8.270 nan 0.000 0.446 42 R N 2.565 123.072 120.500 0.011 0.000 2.343 42 R HA 0.494 4.836 4.340 0.004 0.000 0.320 42 R C -0.833 175.476 176.300 0.014 0.000 0.956 42 R CA -0.495 55.611 56.100 0.010 0.000 0.836 42 R CB 1.159 31.467 30.300 0.013 0.000 1.151 42 R HN 0.420 nan 8.270 nan 0.000 0.450 43 L N 4.824 126.047 121.223 0.001 0.000 2.307 43 L HA 0.574 4.917 4.340 0.004 0.000 0.284 43 L C -0.311 176.561 176.870 0.003 0.000 1.023 43 L CA -0.669 54.174 54.840 0.004 0.000 0.810 43 L CB 1.437 43.479 42.059 -0.029 0.000 1.231 43 L HN 0.478 nan 8.230 nan 0.000 0.423 44 I N 2.917 123.524 120.570 0.062 0.000 2.509 44 I HA 0.429 4.601 4.170 0.004 0.000 0.293 44 I C -1.225 175.002 176.117 0.183 0.000 1.020 44 I CA -0.527 60.816 61.300 0.072 0.000 1.088 44 I CB 2.266 40.300 38.000 0.056 0.000 1.267 44 I HN 0.374 nan 8.210 nan 0.000 0.430 45 F N 5.593 125.508 119.950 -0.059 0.000 2.585 45 F HA 0.620 5.149 4.527 0.002 0.000 0.319 45 F C 0.366 176.162 175.800 -0.007 0.000 1.165 45 F CA -0.609 57.378 58.000 -0.022 0.000 0.949 45 F CB 1.647 40.604 39.000 -0.072 0.000 1.218 45 F HN 0.655 nan 8.300 nan 0.000 0.453 46 A N 3.920 126.381 122.820 -0.597 0.000 2.739 46 A HA 0.191 4.513 4.320 0.004 0.000 0.296 46 A C 1.631 179.101 177.584 -0.190 0.000 1.488 46 A CA 1.401 53.157 52.037 -0.469 0.000 0.746 46 A CB -2.132 16.518 19.000 -0.582 0.000 1.047 46 A HN 2.740 nan 8.150 nan 0.000 0.477 47 G N -1.866 106.855 108.800 -0.132 0.000 2.189 47 G HA2 -0.291 3.671 3.960 0.004 0.000 0.267 47 G HA3 -0.291 3.671 3.960 0.004 0.000 0.267 47 G C 0.102 174.983 174.900 -0.032 0.000 0.975 47 G CA 1.161 46.218 45.100 -0.073 0.000 0.644 47 G HN 1.146 nan 8.290 nan 0.000 0.537 48 K N 0.274 120.664 120.400 -0.016 0.000 2.270 48 K HA 0.412 4.735 4.320 0.004 0.000 0.255 48 K C 0.076 176.671 176.600 -0.008 0.000 0.936 48 K CA -0.711 55.588 56.287 0.020 0.000 0.809 48 K CB 1.884 34.438 32.500 0.089 0.000 1.131 48 K HN 0.402 nan 8.250 nan 0.000 0.427 49 Q N 3.335 123.135 119.800 -0.000 0.000 2.296 49 Q HA 0.199 4.542 4.340 0.004 0.000 0.262 49 Q C -0.615 175.343 176.000 -0.069 0.000 0.981 49 Q CA -0.348 55.442 55.803 -0.022 0.000 0.905 49 Q CB 0.498 29.238 28.738 0.004 0.000 1.186 49 Q HN 0.447 nan 8.270 nan 0.000 0.399 50 L N 3.661 124.778 121.223 -0.176 0.000 2.410 50 L HA 0.220 4.562 4.340 0.004 0.000 0.273 50 L C 0.325 177.182 176.870 -0.023 0.000 1.152 50 L CA 0.056 54.698 54.840 -0.329 0.000 0.855 50 L CB 0.483 42.266 42.059 -0.460 0.000 1.129 50 L HN 0.641 nan 8.230 nan 0.000 0.463 51 E N 1.455 121.762 120.200 0.178 0.000 2.283 51 E HA 0.015 4.367 4.350 0.004 0.000 0.278 51 E C -0.021 176.658 176.600 0.133 0.000 1.027 51 E CA -0.538 55.958 56.400 0.159 0.000 0.843 51 E CB 1.453 31.267 29.700 0.189 0.000 1.062 51 E HN 0.525 nan 8.360 nan 0.000 0.401 52 D N 2.297 122.743 120.400 0.075 0.000 2.203 52 D HA -0.142 4.500 4.640 0.004 0.000 0.199 52 D C 1.610 177.944 176.300 0.058 0.000 0.997 52 D CA 1.317 55.350 54.000 0.055 0.000 0.863 52 D CB 0.046 40.867 40.800 0.035 0.000 0.928 52 D HN 0.639 nan 8.370 nan 0.000 0.458 53 G N -0.940 107.896 108.800 0.061 0.000 2.939 53 G HA2 -0.043 3.919 3.960 0.004 0.000 0.210 53 G HA3 -0.043 3.919 3.960 0.004 0.000 0.210 53 G C 0.838 175.765 174.900 0.045 0.000 1.160 53 G CA -0.236 44.890 45.100 0.043 0.000 0.770 53 G HN -0.000 nan 8.290 nan 0.000 0.543 54 R N 0.604 121.156 120.500 0.086 0.000 2.580 54 R HA 0.474 4.816 4.340 0.004 0.000 0.267 54 R C 0.681 177.038 176.300 0.095 0.000 1.125 54 R CA -0.146 55.992 56.100 0.064 0.000 1.188 54 R CB -0.072 30.274 30.300 0.078 0.000 1.155 54 R HN 0.221 nan 8.270 nan 0.000 0.586 55 T N -2.920 111.664 114.554 0.051 0.000 2.937 55 T HA 0.394 4.746 4.350 0.004 0.000 0.283 55 T C 1.673 176.458 174.700 0.141 0.000 1.012 55 T CA -0.902 61.236 62.100 0.064 0.000 0.997 55 T CB 0.702 69.576 68.868 0.011 0.000 1.136 55 T HN 0.356 nan 8.240 nan 0.000 0.551 56 L N 0.394 121.664 121.223 0.079 0.000 2.141 56 L HA -0.038 4.304 4.340 0.004 0.000 0.209 56 L C 3.063 179.971 176.870 0.062 0.000 1.094 56 L CA 1.173 56.051 54.840 0.063 0.000 0.763 56 L CB -0.648 41.386 42.059 -0.042 0.000 0.908 56 L HN 0.830 nan 8.230 nan 0.000 0.437 57 S N -0.209 115.503 115.700 0.020 0.000 2.383 57 S HA -0.183 4.290 4.470 0.004 0.000 0.227 57 S C 1.561 176.150 174.600 -0.017 0.000 1.026 57 S CA 1.367 59.568 58.200 0.001 0.000 0.981 57 S CB -0.194 62.998 63.200 -0.013 0.000 0.818 57 S HN 0.409 nan 8.310 nan 0.000 0.472 58 D N 0.024 120.382 120.400 -0.070 0.000 2.221 58 D HA -0.084 4.558 4.640 0.004 0.000 0.204 58 D C 0.670 176.795 176.300 -0.292 0.000 0.982 58 D CA 1.117 54.989 54.000 -0.212 0.000 0.857 58 D CB -0.261 40.340 40.800 -0.332 0.000 0.934 58 D HN 0.604 nan 8.370 nan 0.000 0.475 59 Y N 0.123 120.443 120.300 0.033 0.000 2.493 59 Y HA 0.157 4.709 4.550 0.003 0.000 0.275 59 Y C 0.675 176.643 175.900 0.114 0.000 1.183 59 Y CA -0.405 57.749 58.100 0.090 0.000 1.258 59 Y CB -0.459 38.067 38.460 0.110 0.000 1.108 59 Y HN -0.092 nan 8.280 nan 0.000 0.521 60 N N 1.404 120.191 118.700 0.144 0.000 2.708 60 N HA -0.249 4.493 4.740 0.004 0.000 0.251 60 N C -0.588 174.993 175.510 0.119 0.000 1.017 60 N CA -0.087 53.030 53.050 0.112 0.000 0.742 60 N CB -0.742 37.813 38.487 0.113 0.000 0.943 60 N HN 0.368 nan 8.380 nan 0.000 0.539 61 I N 1.677 122.259 120.570 0.020 0.000 2.396 61 I HA 0.016 4.189 4.170 0.004 0.000 0.289 61 I C 0.904 176.942 176.117 -0.133 0.000 1.056 61 I CA 0.165 61.332 61.300 -0.221 0.000 1.365 61 I CB 0.941 38.666 38.000 -0.458 0.000 1.407 61 I HN 0.240 nan 8.210 nan 0.000 0.509 62 Q N 5.678 125.420 119.800 -0.098 0.000 2.873 62 Q HA 0.405 4.748 4.340 0.004 0.000 0.297 62 Q C -0.582 175.372 176.000 -0.078 0.000 1.064 62 Q CA -1.266 54.500 55.803 -0.062 0.000 0.816 62 Q CB 1.060 29.793 28.738 -0.009 0.000 1.481 62 Q HN 0.330 nan 8.270 nan 0.000 0.488 63 K N 0.686 121.049 120.400 -0.061 0.000 2.472 63 K HA -0.223 4.099 4.320 0.004 0.000 0.269 63 K C -0.586 175.977 176.600 -0.063 0.000 1.056 63 K CA 1.472 57.715 56.287 -0.074 0.000 1.158 63 K CB -0.156 32.321 32.500 -0.037 0.000 0.821 63 K HN 0.775 nan 8.250 nan 0.000 0.486 64 E N 0.818 120.926 120.200 -0.154 0.000 3.496 64 E HA -0.214 4.138 4.350 0.004 0.000 0.300 64 E C -0.663 175.966 176.600 0.048 0.000 0.877 64 E CA 0.772 57.111 56.400 -0.103 0.000 1.050 64 E CB -1.196 28.582 29.700 0.130 0.000 1.532 64 E HN 0.688 nan 8.360 nan 0.000 0.447 65 S N 0.513 116.199 115.700 -0.023 0.000 2.569 65 S HA 0.122 4.595 4.470 0.004 0.000 0.274 65 S C 0.379 175.042 174.600 0.105 0.000 1.353 65 S CA 0.302 58.538 58.200 0.059 0.000 1.023 65 S CB 0.970 64.059 63.200 -0.184 0.000 0.876 65 S HN 0.162 nan 8.310 nan 0.000 0.540 66 T N 3.497 118.200 114.554 0.248 0.000 2.842 66 T HA 0.394 4.747 4.350 0.004 0.000 0.308 66 T C -0.359 174.464 174.700 0.205 0.000 1.041 66 T CA -0.565 61.653 62.100 0.197 0.000 0.964 66 T CB 0.231 69.199 68.868 0.168 0.000 0.972 66 T HN 0.160 nan 8.240 nan 0.000 0.460 67 L N 3.136 124.397 121.223 0.065 0.000 2.456 67 L HA 0.389 4.732 4.340 0.004 0.000 0.257 67 L C 0.698 177.553 176.870 -0.026 0.000 1.162 67 L CA -0.185 54.714 54.840 0.099 0.000 0.808 67 L CB 0.272 42.319 42.059 -0.020 0.000 1.136 67 L HN 0.571 nan 8.230 nan 0.000 0.466 68 H N 1.818 120.944 119.070 0.093 0.000 2.547 68 H HA 0.402 4.960 4.556 0.003 0.000 0.342 68 H C -1.115 174.232 175.328 0.031 0.000 1.048 68 H CA -0.804 55.279 56.048 0.058 0.000 1.204 68 H CB 2.244 32.035 29.762 0.049 0.000 1.493 68 H HN 0.299 nan 8.280 nan 0.000 0.511 69 L N 4.608 125.894 121.223 0.105 0.000 2.282 69 L HA 0.411 4.753 4.340 0.004 0.000 0.288 69 L C -1.132 175.779 176.870 0.068 0.000 1.033 69 L CA -0.402 54.475 54.840 0.063 0.000 0.807 69 L CB 1.062 43.138 42.059 0.029 0.000 1.209 69 L HN 0.294 nan 8.230 nan 0.000 0.423 70 V N 5.975 125.919 119.914 0.050 0.000 2.735 70 V HA 0.481 4.603 4.120 0.004 0.000 0.310 70 V C -0.206 175.902 176.094 0.025 0.000 1.061 70 V CA -0.694 61.629 62.300 0.038 0.000 0.913 70 V CB 2.116 33.960 31.823 0.034 0.000 1.005 70 V HN 0.632 nan 8.190 nan 0.000 0.428 71 L N 4.924 126.159 121.223 0.020 0.000 2.307 71 L HA 0.677 5.019 4.340 0.004 0.000 0.282 71 L C -0.004 176.873 176.870 0.012 0.000 1.051 71 L CA -0.596 54.253 54.840 0.015 0.000 0.804 71 L CB 1.403 43.470 42.059 0.013 0.000 1.197 71 L HN 0.736 nan 8.230 nan 0.000 0.431 72 R N 2.845 123.351 120.500 0.010 0.000 2.422 72 R HA 0.709 5.051 4.340 0.004 0.000 0.307 72 R C -0.444 175.861 176.300 0.007 0.000 1.004 72 R CA -0.624 55.481 56.100 0.008 0.000 0.882 72 R CB 0.561 30.866 30.300 0.008 0.000 1.164 72 R HN 0.415 nan 8.270 nan 0.000 0.489 73 L N 0.000 121.227 121.223 0.007 0.000 2.949 73 L HA 0.000 4.342 4.340 0.004 0.000 0.249 73 L CA 0.000 54.843 54.840 0.006 0.000 0.813 73 L CB 0.000 42.062 42.059 0.005 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502