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 2xew_1_F DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 0.000 176.229 176.300 -0.119 0.000 0.000 1 M CA 0.000 55.253 55.300 -0.078 0.000 0.000 1 M CB 0.000 32.558 32.600 -0.070 0.000 0.000 2 Q N 2.538 122.246 119.800 -0.153 0.000 2.271 2 Q HA 0.848 5.188 4.340 0.000 0.000 0.258 2 Q C -1.403 174.368 176.000 -0.381 0.000 0.936 2 Q CA -0.753 54.891 55.803 -0.264 0.000 0.909 2 Q CB 1.623 30.201 28.738 -0.267 0.000 1.253 2 Q HN 0.709 nan 8.270 nan 0.000 0.440 3 I N -0.806 119.472 120.570 -0.487 0.000 3.174 3 I HA 0.658 4.828 4.170 0.000 0.000 0.313 3 I C -1.506 174.188 176.117 -0.705 0.000 1.155 3 I CA -1.329 59.666 61.300 -0.508 0.000 0.977 3 I CB 1.927 39.783 38.000 -0.240 0.000 1.248 3 I HN 0.487 nan 8.210 nan 0.000 0.453 4 F N 1.720 121.638 119.950 -0.054 0.000 2.546 4 F HA 0.724 5.251 4.527 0.000 0.000 0.320 4 F C -0.360 175.391 175.800 -0.081 0.000 1.076 4 F CA -1.067 56.898 58.000 -0.059 0.000 0.928 4 F CB 2.195 41.163 39.000 -0.054 0.000 1.189 4 F HN 0.088 nan 8.300 nan 0.000 0.465 5 V N 3.200 123.174 119.914 0.101 0.000 2.407 5 V HA 0.377 4.497 4.120 0.000 0.000 0.291 5 V C -0.459 175.634 176.094 -0.002 0.000 1.018 5 V CA -1.014 61.294 62.300 0.014 0.000 0.842 5 V CB 1.532 33.357 31.823 0.003 0.000 0.996 5 V HN 0.605 nan 8.190 nan 0.000 0.426 6 K N 2.780 123.123 120.400 -0.095 0.000 2.182 6 K HA 0.572 4.892 4.320 0.000 0.000 0.262 6 K C 0.261 176.871 176.600 0.018 0.000 0.957 6 K CA -0.445 55.798 56.287 -0.074 0.000 0.842 6 K CB 2.418 34.806 32.500 -0.187 0.000 1.099 6 K HN 0.826 nan 8.250 nan 0.000 0.438 7 T N -1.039 113.545 114.554 0.051 0.000 2.816 7 T HA 0.147 4.497 4.350 0.000 0.000 0.282 7 T C 1.249 176.016 174.700 0.111 0.000 0.993 7 T CA -0.747 61.400 62.100 0.078 0.000 0.994 7 T CB 0.486 69.382 68.868 0.047 0.000 1.025 7 T HN 0.217 nan 8.240 nan 0.000 0.529 8 L N 1.156 122.435 121.223 0.093 0.000 2.549 8 L HA 0.080 4.420 4.340 0.000 0.000 0.230 8 L C 2.517 179.416 176.870 0.048 0.000 1.162 8 L CA 1.402 56.285 54.840 0.072 0.000 0.834 8 L CB -1.693 40.386 42.059 0.034 0.000 0.947 8 L HN 0.890 nan 8.230 nan 0.000 0.452 9 T N -1.617 112.963 114.554 0.044 0.000 3.065 9 T HA 0.280 4.630 4.350 0.000 0.000 0.252 9 T C 1.526 176.243 174.700 0.028 0.000 1.099 9 T CA 0.788 62.905 62.100 0.028 0.000 1.063 9 T CB 0.313 69.194 68.868 0.021 0.000 0.948 9 T HN 0.488 nan 8.240 nan 0.000 0.506 10 G N 1.821 110.645 108.800 0.040 0.000 2.213 10 G HA2 -0.217 3.743 3.960 0.000 0.000 0.226 10 G HA3 -0.217 3.743 3.960 0.000 0.000 0.226 10 G C 0.127 175.034 174.900 0.012 0.000 0.992 10 G CA -0.384 44.732 45.100 0.027 0.000 0.632 10 G HN 0.455 nan 8.290 nan 0.000 0.511 11 K N 1.468 121.878 120.400 0.017 0.000 2.550 11 K HA 0.329 4.649 4.320 0.000 0.000 0.280 11 K C -0.089 176.520 176.600 0.015 0.000 0.987 11 K CA 1.081 57.377 56.287 0.015 0.000 1.048 11 K CB 0.266 32.777 32.500 0.018 0.000 0.879 11 K HN 0.189 nan 8.250 nan 0.000 0.491 12 T N 3.656 118.221 114.554 0.018 0.000 2.829 12 T HA 0.472 4.822 4.350 0.000 0.000 0.280 12 T C 0.006 174.744 174.700 0.064 0.000 0.999 12 T CA -0.660 61.462 62.100 0.037 0.000 0.983 12 T CB 0.846 69.728 68.868 0.023 0.000 0.968 12 T HN 0.324 nan 8.240 nan 0.000 0.446 13 I N 2.264 122.881 120.570 0.079 0.000 2.441 13 I HA 0.404 4.574 4.170 0.000 0.000 0.295 13 I C 0.135 176.310 176.117 0.097 0.000 0.994 13 I CA -0.704 60.635 61.300 0.065 0.000 1.144 13 I CB 2.001 40.019 38.000 0.031 0.000 1.314 13 I HN 0.480 nan 8.210 nan 0.000 0.445 14 T N 6.944 121.532 114.554 0.057 0.000 2.779 14 T HA 0.660 5.010 4.350 0.000 0.000 0.280 14 T C -0.335 174.312 174.700 -0.087 0.000 0.987 14 T CA -0.468 61.619 62.100 -0.022 0.000 0.966 14 T CB 1.031 69.912 68.868 0.021 0.000 0.933 14 T HN 0.269 nan 8.240 nan 0.000 0.442 15 L N 1.721 122.846 121.223 -0.163 0.000 2.354 15 L HA 0.818 5.158 4.340 0.000 0.000 0.264 15 L C 0.326 177.103 176.870 -0.156 0.000 1.008 15 L CA -1.275 53.489 54.840 -0.127 0.000 0.819 15 L CB 1.555 43.553 42.059 -0.102 0.000 1.339 15 L HN 0.687 nan 8.230 nan 0.000 0.420 16 E N 1.862 121.997 120.200 -0.108 0.000 2.133 16 E HA 0.628 4.978 4.350 0.000 0.000 0.274 16 E C -0.623 175.928 176.600 -0.082 0.000 0.930 16 E CA -0.526 55.814 56.400 -0.100 0.000 0.770 16 E CB 1.822 31.478 29.700 -0.074 0.000 1.104 16 E HN 0.527 nan 8.360 nan 0.000 0.403 17 V N -1.296 118.566 119.914 -0.087 0.000 3.156 17 V HA 0.864 4.984 4.120 0.000 0.000 0.310 17 V C -0.507 175.551 176.094 -0.061 0.000 1.234 17 V CA -1.046 61.211 62.300 -0.071 0.000 1.065 17 V CB 1.894 33.669 31.823 -0.079 0.000 1.088 17 V HN 0.714 nan 8.190 nan 0.000 0.451 18 E N 0.690 120.861 120.200 -0.049 0.000 2.256 18 E HA 0.466 4.816 4.350 0.000 0.000 0.267 18 E C -2.318 174.258 176.600 -0.040 0.000 0.892 18 E CA -1.939 54.436 56.400 -0.042 0.000 0.775 18 E CB 2.547 32.228 29.700 -0.032 0.000 1.207 18 E HN 0.507 nan 8.360 nan 0.000 0.420 19 P HA -0.216 nan 4.420 nan 0.000 0.216 19 P C 1.128 178.413 177.300 -0.026 0.000 1.150 19 P CA 1.392 64.472 63.100 -0.033 0.000 0.843 19 P CB 0.132 31.815 31.700 -0.028 0.000 0.787 20 S N -2.561 113.125 115.700 -0.023 0.000 2.607 20 S HA -0.020 4.450 4.470 0.000 0.000 0.224 20 S C 0.613 175.203 174.600 -0.016 0.000 0.969 20 S CA 0.130 58.318 58.200 -0.019 0.000 0.927 20 S CB -0.935 62.255 63.200 -0.018 0.000 0.772 20 S HN 0.025 nan 8.310 nan 0.000 0.533 21 D N 3.736 124.125 120.400 -0.018 0.000 2.348 21 D HA 0.250 4.890 4.640 0.000 0.000 0.253 21 D C 0.662 176.960 176.300 -0.003 0.000 1.161 21 D CA 0.340 54.331 54.000 -0.015 0.000 0.876 21 D CB 1.430 42.215 40.800 -0.024 0.000 1.160 21 D HN 0.479 nan 8.370 nan 0.000 0.459 22 T N -0.318 114.239 114.554 0.005 0.000 2.813 22 T HA 0.108 4.458 4.350 0.000 0.000 0.297 22 T C 1.853 176.571 174.700 0.030 0.000 1.036 22 T CA -0.836 61.278 62.100 0.024 0.000 1.044 22 T CB 0.740 69.621 68.868 0.021 0.000 0.993 22 T HN 0.133 nan 8.240 nan 0.000 0.535 23 I N 0.467 121.073 120.570 0.061 0.000 2.335 23 I HA -0.114 4.056 4.170 0.000 0.000 0.251 23 I C 2.517 178.648 176.117 0.024 0.000 1.129 23 I CA 1.595 62.923 61.300 0.048 0.000 1.402 23 I CB -1.468 36.580 38.000 0.080 0.000 1.069 23 I HN 0.819 nan 8.210 nan 0.000 0.424 24 E N 1.602 121.818 120.200 0.026 0.000 2.072 24 E HA -0.178 4.172 4.350 0.000 0.000 0.191 24 E C 1.881 178.485 176.600 0.006 0.000 0.985 24 E CA 1.246 57.655 56.400 0.016 0.000 0.801 24 E CB -0.164 29.546 29.700 0.017 0.000 0.750 24 E HN 0.342 nan 8.360 nan 0.000 0.452 25 N N -0.012 118.690 118.700 0.004 0.000 2.094 25 N HA -0.161 4.579 4.740 0.000 0.000 0.191 25 N C 1.836 177.340 175.510 -0.010 0.000 1.023 25 N CA 1.672 54.720 53.050 -0.004 0.000 0.857 25 N CB -0.493 37.990 38.487 -0.007 0.000 1.013 25 N HN 0.116 nan 8.380 nan 0.000 0.426 26 V N 1.470 121.377 119.914 -0.011 0.000 2.343 26 V HA -0.186 3.934 4.120 0.000 0.000 0.247 26 V C 2.194 178.279 176.094 -0.014 0.000 1.051 26 V CA 1.455 63.743 62.300 -0.020 0.000 1.036 26 V CB -0.355 31.453 31.823 -0.026 0.000 0.654 26 V HN 0.317 nan 8.190 nan 0.000 0.451 27 K N 0.247 120.644 120.400 -0.006 0.000 2.097 27 K HA -0.098 4.222 4.320 0.000 0.000 0.205 27 K C 2.332 178.930 176.600 -0.003 0.000 1.050 27 K CA 1.378 57.664 56.287 -0.002 0.000 0.938 27 K CB -0.400 32.102 32.500 0.003 0.000 0.718 27 K HN 0.471 nan 8.250 nan 0.000 0.442 28 A N 2.006 124.824 122.820 -0.004 0.000 1.902 28 A HA -0.216 4.104 4.320 0.000 0.000 0.217 28 A C 1.881 179.460 177.584 -0.007 0.000 1.181 28 A CA 1.598 53.632 52.037 -0.004 0.000 0.623 28 A CB -0.297 18.701 19.000 -0.004 0.000 0.818 28 A HN 0.206 nan 8.150 nan 0.000 0.443 29 K N -0.487 119.906 120.400 -0.012 0.000 2.057 29 K HA -0.027 4.294 4.320 0.000 0.000 0.207 29 K C 1.765 178.357 176.600 -0.013 0.000 1.049 29 K CA 1.470 57.747 56.287 -0.016 0.000 0.931 29 K CB -0.358 32.128 32.500 -0.024 0.000 0.714 29 K HN 0.530 nan 8.250 nan 0.000 0.440 30 I N 1.295 121.859 120.570 -0.011 0.000 2.286 30 I HA -0.304 3.866 4.170 0.000 0.000 0.248 30 I C 2.832 178.948 176.117 -0.002 0.000 1.115 30 I CA 1.209 62.506 61.300 -0.006 0.000 1.392 30 I CB -0.228 37.770 38.000 -0.003 0.000 1.065 30 I HN 0.293 nan 8.210 nan 0.000 0.418 31 Q N 0.963 120.762 119.800 -0.002 0.000 2.050 31 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 31 Q C 1.708 177.707 176.000 -0.001 0.000 0.980 31 Q CA 1.948 57.751 55.803 -0.000 0.000 0.840 31 Q CB 0.035 28.773 28.738 -0.000 0.000 0.898 31 Q HN 0.427 nan 8.270 nan 0.000 0.424 32 D N 0.425 120.823 120.400 -0.004 0.000 2.133 32 D HA -0.173 4.467 4.640 0.000 0.000 0.195 32 D C 1.643 177.941 176.300 -0.004 0.000 0.997 32 D CA 1.356 55.353 54.000 -0.004 0.000 0.840 32 D CB -0.016 40.780 40.800 -0.007 0.000 0.947 32 D HN 0.292 nan 8.370 nan 0.000 0.452 33 K N -0.201 120.197 120.400 -0.004 0.000 2.262 33 K HA 0.015 4.335 4.320 0.000 0.000 0.200 33 K C 1.225 177.826 176.600 0.001 0.000 1.049 33 K CA 0.669 56.955 56.287 -0.002 0.000 0.979 33 K CB 0.495 32.993 32.500 -0.003 0.000 0.773 33 K HN 0.083 nan 8.250 nan 0.000 0.474 34 E N -1.157 119.044 120.200 0.002 0.000 2.571 34 E HA 0.086 4.436 4.350 0.000 0.000 0.222 34 E C 0.850 177.453 176.600 0.004 0.000 0.904 34 E CA 0.491 56.893 56.400 0.004 0.000 1.157 34 E CB 1.320 31.024 29.700 0.006 0.000 1.158 34 E HN 0.339 nan 8.360 nan 0.000 0.540 35 G N 2.354 111.156 108.800 0.003 0.000 2.148 35 G HA2 -0.289 3.671 3.960 0.000 0.000 0.254 35 G HA3 -0.289 3.671 3.960 0.000 0.000 0.254 35 G C 0.299 175.201 174.900 0.004 0.000 0.981 35 G CA 0.450 45.552 45.100 0.003 0.000 0.670 35 G HN 0.249 nan 8.290 nan 0.000 0.528 36 I N 1.773 122.346 120.570 0.005 0.000 2.352 36 I HA 0.296 4.466 4.170 0.000 0.000 0.290 36 I C -1.891 174.229 176.117 0.005 0.000 1.036 36 I CA -2.358 58.946 61.300 0.006 0.000 1.336 36 I CB 1.219 39.224 38.000 0.007 0.000 1.407 36 I HN -0.143 nan 8.210 nan 0.000 0.497 37 P HA 0.114 nan 4.420 nan 0.000 0.271 37 P C -2.058 175.245 177.300 0.006 0.000 1.216 37 P CA -1.220 61.882 63.100 0.005 0.000 0.776 37 P CB 0.147 31.850 31.700 0.005 0.000 0.881 38 P HA -0.237 nan 4.420 nan 0.000 0.217 38 P C 1.067 178.372 177.300 0.008 0.000 1.151 38 P CA 1.622 64.726 63.100 0.007 0.000 0.849 38 P CB -0.244 31.459 31.700 0.006 0.000 0.787 39 D N -0.589 119.816 120.400 0.008 0.000 2.269 39 D HA -0.174 4.466 4.640 0.000 0.000 0.208 39 D C 1.395 177.701 176.300 0.009 0.000 0.963 39 D CA 1.025 55.030 54.000 0.008 0.000 0.864 39 D CB -0.782 40.023 40.800 0.008 0.000 0.936 39 D HN 0.277 nan 8.370 nan 0.000 0.505 40 Q N -0.263 119.542 119.800 0.008 0.000 2.403 40 Q HA 0.108 4.448 4.340 0.000 0.000 0.203 40 Q C 0.125 176.132 176.000 0.011 0.000 0.932 40 Q CA 0.102 55.911 55.803 0.009 0.000 0.945 40 Q CB 0.428 29.171 28.738 0.008 0.000 1.045 40 Q HN 0.423 nan 8.270 nan 0.000 0.511 41 Q N 0.986 120.792 119.800 0.011 0.000 2.293 41 Q HA 0.396 4.736 4.340 0.000 0.000 0.261 41 Q C -0.726 175.282 176.000 0.013 0.000 0.960 41 Q CA -0.390 55.420 55.803 0.013 0.000 0.882 41 Q CB 1.889 30.634 28.738 0.011 0.000 1.275 41 Q HN 0.005 nan 8.270 nan 0.000 0.445 42 R N 3.568 124.078 120.500 0.016 0.000 2.393 42 R HA 0.435 4.775 4.340 0.000 0.000 0.315 42 R C -1.343 174.969 176.300 0.021 0.000 0.952 42 R CA -0.406 55.703 56.100 0.015 0.000 0.842 42 R CB 0.698 31.006 30.300 0.014 0.000 1.163 42 R HN 0.599 nan 8.270 nan 0.000 0.450 43 L N 6.168 127.397 121.223 0.011 0.000 2.307 43 L HA 0.514 4.854 4.340 0.000 0.000 0.282 43 L C -0.286 176.591 176.870 0.011 0.000 1.051 43 L CA -0.762 54.087 54.840 0.015 0.000 0.804 43 L CB 1.589 43.643 42.059 -0.009 0.000 1.197 43 L HN 0.588 nan 8.230 nan 0.000 0.431 44 I N 2.948 123.557 120.570 0.066 0.000 2.498 44 I HA 0.399 4.569 4.170 0.000 0.000 0.290 44 I C -1.147 175.079 176.117 0.181 0.000 1.032 44 I CA -0.426 60.917 61.300 0.072 0.000 1.073 44 I CB 2.252 40.291 38.000 0.065 0.000 1.251 44 I HN 0.344 nan 8.210 nan 0.000 0.426 45 F N 5.540 125.449 119.950 -0.069 0.000 2.569 45 F HA 0.677 5.204 4.527 0.000 0.000 0.312 45 F C 0.486 176.273 175.800 -0.022 0.000 1.109 45 F CA -0.562 57.422 58.000 -0.027 0.000 0.919 45 F CB 1.935 40.891 39.000 -0.075 0.000 1.211 45 F HN 0.653 nan 8.300 nan 0.000 0.446 46 A N 3.729 126.127 122.820 -0.702 0.000 2.687 46 A HA 0.121 4.441 4.320 0.000 0.000 0.299 46 A C 1.532 178.994 177.584 -0.203 0.000 1.497 46 A CA 1.406 53.148 52.037 -0.492 0.000 0.751 46 A CB -2.245 16.469 19.000 -0.475 0.000 1.048 46 A HN 2.711 nan 8.150 nan 0.000 0.464 47 G N -1.250 107.461 108.800 -0.149 0.000 2.244 47 G HA2 -0.341 3.619 3.960 0.000 0.000 0.274 47 G HA3 -0.341 3.619 3.960 0.000 0.000 0.274 47 G C 0.106 174.972 174.900 -0.057 0.000 1.002 47 G CA 1.655 46.700 45.100 -0.092 0.000 0.740 47 G HN 1.630 nan 8.290 nan 0.000 0.516 48 K N 0.306 120.676 120.400 -0.051 0.000 2.323 48 K HA 0.409 4.729 4.320 0.000 0.000 0.259 48 K C 0.525 177.094 176.600 -0.050 0.000 0.947 48 K CA -0.708 55.564 56.287 -0.025 0.000 0.819 48 K CB 0.734 33.240 32.500 0.011 0.000 1.109 48 K HN 0.316 nan 8.250 nan 0.000 0.429 49 Q N 3.438 123.220 119.800 -0.030 0.000 2.337 49 Q HA 0.121 4.461 4.340 0.000 0.000 0.270 49 Q C -0.482 175.461 176.000 -0.095 0.000 1.002 49 Q CA 0.154 55.933 55.803 -0.040 0.000 0.888 49 Q CB 0.753 29.488 28.738 -0.004 0.000 1.222 49 Q HN 0.439 nan 8.270 nan 0.000 0.400 50 L N 1.419 122.547 121.223 -0.158 0.000 2.325 50 L HA 0.278 4.618 4.340 0.000 0.000 0.279 50 L C 0.123 177.001 176.870 0.012 0.000 1.054 50 L CA -0.678 53.996 54.840 -0.276 0.000 0.804 50 L CB 1.469 43.283 42.059 -0.408 0.000 1.200 50 L HN 0.415 nan 8.230 nan 0.000 0.436 51 E N 0.474 120.797 120.200 0.205 0.000 2.197 51 E HA 0.039 4.389 4.350 0.000 0.000 0.281 51 E C 0.030 176.714 176.600 0.139 0.000 0.995 51 E CA -0.583 55.915 56.400 0.163 0.000 0.808 51 E CB 1.632 31.437 29.700 0.175 0.000 1.093 51 E HN 0.586 nan 8.360 nan 0.000 0.394 52 D N 2.428 122.876 120.400 0.080 0.000 2.157 52 D HA -0.202 4.438 4.640 0.000 0.000 0.191 52 D C 1.979 178.316 176.300 0.062 0.000 1.004 52 D CA 1.995 56.031 54.000 0.059 0.000 0.854 52 D CB -0.309 40.514 40.800 0.038 0.000 0.936 52 D HN 0.671 nan 8.370 nan 0.000 0.446 53 G N 0.674 109.509 108.800 0.058 0.000 2.448 53 G HA2 -0.145 3.815 3.960 0.000 0.000 0.218 53 G HA3 -0.145 3.815 3.960 0.000 0.000 0.218 53 G C 0.951 175.872 174.900 0.035 0.000 1.135 53 G CA 0.002 45.125 45.100 0.038 0.000 0.784 53 G HN 0.122 nan 8.290 nan 0.000 0.543 54 R N 0.725 121.261 120.500 0.060 0.000 2.679 54 R HA 0.296 4.636 4.340 0.000 0.000 0.269 54 R C 0.603 176.931 176.300 0.046 0.000 1.076 54 R CA 0.236 56.342 56.100 0.011 0.000 1.160 54 R CB 0.089 30.352 30.300 -0.063 0.000 1.054 54 R HN 0.284 nan 8.270 nan 0.000 0.507 55 T N -2.323 112.221 114.554 -0.017 0.000 2.912 55 T HA 0.279 4.629 4.350 0.000 0.000 0.280 55 T C 1.764 176.498 174.700 0.057 0.000 0.989 55 T CA -0.897 61.211 62.100 0.012 0.000 0.995 55 T CB 0.741 69.596 68.868 -0.021 0.000 1.077 55 T HN 0.453 nan 8.240 nan 0.000 0.531 56 L N 1.071 122.321 121.223 0.046 0.000 2.083 56 L HA -0.093 4.247 4.340 0.000 0.000 0.209 56 L C 3.145 180.029 176.870 0.024 0.000 1.083 56 L CA 1.701 56.567 54.840 0.043 0.000 0.752 56 L CB -0.819 41.221 42.059 -0.032 0.000 0.899 56 L HN 0.949 nan 8.230 nan 0.000 0.433 57 S N -1.332 114.362 115.700 -0.010 0.000 2.406 57 S HA -0.161 4.309 4.470 0.000 0.000 0.228 57 S C 1.492 176.070 174.600 -0.038 0.000 1.020 57 S CA 0.951 59.139 58.200 -0.019 0.000 0.965 57 S CB -0.358 62.827 63.200 -0.025 0.000 0.798 57 S HN 0.345 nan 8.310 nan 0.000 0.488 58 D N 0.610 120.947 120.400 -0.106 0.000 2.311 58 D HA -0.049 4.591 4.640 0.000 0.000 0.212 58 D C 0.529 176.639 176.300 -0.317 0.000 0.972 58 D CA 0.990 54.849 54.000 -0.235 0.000 0.887 58 D CB -0.257 40.328 40.800 -0.358 0.000 0.915 58 D HN 0.667 nan 8.370 nan 0.000 0.497 59 Y N -0.081 120.236 120.300 0.029 0.000 2.531 59 Y HA 0.151 4.701 4.550 0.000 0.000 0.249 59 Y C 0.328 176.300 175.900 0.119 0.000 1.168 59 Y CA -0.597 57.556 58.100 0.088 0.000 1.226 59 Y CB 0.155 38.674 38.460 0.098 0.000 1.177 59 Y HN -0.193 nan 8.280 nan 0.000 0.527 60 N N 1.417 120.209 118.700 0.153 0.000 2.725 60 N HA -0.218 4.522 4.740 0.000 0.000 0.251 60 N C -0.771 174.800 175.510 0.102 0.000 1.031 60 N CA 0.814 53.941 53.050 0.128 0.000 0.720 60 N CB -1.324 37.260 38.487 0.162 0.000 0.930 60 N HN 0.413 nan 8.380 nan 0.000 0.543 61 I N 0.965 121.492 120.570 -0.071 0.000 2.297 61 I HA 0.180 4.350 4.170 0.000 0.000 0.291 61 I C 1.131 177.152 176.117 -0.159 0.000 1.033 61 I CA -0.044 61.055 61.300 -0.335 0.000 1.253 61 I CB 1.031 38.702 38.000 -0.548 0.000 1.396 61 I HN 0.298 nan 8.210 nan 0.000 0.476 62 Q N 4.573 124.321 119.800 -0.087 0.000 2.527 62 Q HA 0.723 5.063 4.340 0.000 0.000 0.220 62 Q C 0.270 176.248 176.000 -0.038 0.000 1.014 62 Q CA -0.504 55.280 55.803 -0.032 0.000 0.978 62 Q CB 0.255 29.006 28.738 0.021 0.000 1.245 62 Q HN 0.636 nan 8.270 nan 0.000 0.513 63 K N 0.350 120.739 120.400 -0.019 0.000 2.436 63 K HA 0.375 4.695 4.320 0.000 0.000 0.275 63 K C 0.536 177.145 176.600 0.015 0.000 0.999 63 K CA 0.675 56.946 56.287 -0.026 0.000 0.980 63 K CB -0.140 32.350 32.500 -0.016 0.000 0.919 63 K HN 1.065 nan 8.250 nan 0.000 0.484 64 E N -0.209 119.985 120.200 -0.010 0.000 3.673 64 E HA -0.136 4.214 4.350 0.000 0.000 0.309 64 E C 0.162 176.930 176.600 0.280 0.000 0.819 64 E CA 1.297 57.789 56.400 0.153 0.000 1.111 64 E CB -2.132 27.693 29.700 0.209 0.000 1.561 64 E HN 0.742 nan 8.360 nan 0.000 0.450 65 S N -0.438 115.340 115.700 0.129 0.000 2.596 65 S HA 0.418 4.888 4.470 0.000 0.000 0.260 65 S C 0.301 175.055 174.600 0.258 0.000 1.336 65 S CA 0.368 58.669 58.200 0.167 0.000 0.993 65 S CB 1.073 64.268 63.200 -0.009 0.000 0.923 65 S HN 0.190 nan 8.310 nan 0.000 0.567 66 T N 2.303 117.020 114.554 0.272 0.000 2.840 66 T HA 0.486 4.836 4.350 0.000 0.000 0.287 66 T C -0.470 174.339 174.700 0.182 0.000 0.991 66 T CA -0.496 61.725 62.100 0.202 0.000 0.964 66 T CB 0.439 69.364 68.868 0.095 0.000 0.954 66 T HN 0.317 nan 8.240 nan 0.000 0.438 67 L N 2.794 124.050 121.223 0.054 0.000 2.387 67 L HA 0.585 4.925 4.340 0.000 0.000 0.266 67 L C 0.206 177.008 176.870 -0.112 0.000 1.059 67 L CA -1.186 53.700 54.840 0.076 0.000 0.801 67 L CB 0.929 43.000 42.059 0.020 0.000 1.223 67 L HN 0.526 nan 8.230 nan 0.000 0.456 68 H N 1.802 120.929 119.070 0.095 0.000 2.489 68 H HA 0.369 4.925 4.556 0.000 0.000 0.343 68 H C -1.054 174.295 175.328 0.034 0.000 1.086 68 H CA -0.712 55.370 56.048 0.056 0.000 1.198 68 H CB 2.718 32.503 29.762 0.040 0.000 1.490 68 H HN 0.209 nan 8.280 nan 0.000 0.504 69 L N 4.259 125.554 121.223 0.120 0.000 2.282 69 L HA 0.400 4.740 4.340 0.000 0.000 0.288 69 L C -1.071 175.843 176.870 0.072 0.000 1.033 69 L CA -0.417 54.466 54.840 0.072 0.000 0.807 69 L CB 1.113 43.197 42.059 0.043 0.000 1.209 69 L HN 0.315 nan 8.230 nan 0.000 0.423 70 V N 5.997 125.941 119.914 0.051 0.000 2.709 70 V HA 0.410 4.530 4.120 0.000 0.000 0.308 70 V C -0.012 176.096 176.094 0.024 0.000 1.062 70 V CA -0.810 61.512 62.300 0.036 0.000 0.901 70 V CB 2.158 33.999 31.823 0.029 0.000 1.003 70 V HN 0.669 nan 8.190 nan 0.000 0.425 71 L N 4.249 125.484 121.223 0.019 0.000 2.485 71 L HA 0.351 4.691 4.340 0.000 0.000 0.275 71 L C 0.533 177.410 176.870 0.012 0.000 1.207 71 L CA 0.295 55.144 54.840 0.015 0.000 0.855 71 L CB 0.226 42.292 42.059 0.012 0.000 1.114 71 L HN 0.557 nan 8.230 nan 0.000 0.485 72 R N 2.394 122.901 120.500 0.011 0.000 2.295 72 R HA 0.493 4.833 4.340 0.000 0.000 0.324 72 R C -1.000 175.304 176.300 0.008 0.000 0.968 72 R CA -0.763 55.342 56.100 0.009 0.000 0.837 72 R CB 0.878 31.184 30.300 0.010 0.000 1.133 72 R HN 0.346 nan 8.270 nan 0.000 0.450 73 L N 2.862 124.089 121.223 0.006 0.000 2.431 73 L HA 0.456 4.796 4.340 0.000 0.000 0.260 73 L C 0.535 177.408 176.870 0.005 0.000 1.098 73 L CA -0.421 54.423 54.840 0.006 0.000 0.800 73 L CB 0.721 42.782 42.059 0.005 0.000 1.210 73 L HN 0.492 nan 8.230 nan 0.000 0.465 74 R N 0.398 120.901 120.500 0.005 0.000 2.491 74 R HA 0.467 4.807 4.340 0.000 0.000 0.283 74 R C 0.227 176.530 176.300 0.004 0.000 1.072 74 R CA 0.324 56.427 56.100 0.005 0.000 1.048 74 R CB 0.457 30.759 30.300 0.004 0.000 0.983 74 R HN 0.890 nan 8.270 nan 0.000 0.450 75 G N 1.078 109.881 108.800 0.004 0.000 3.359 75 G HA2 0.372 4.332 3.960 0.000 0.000 0.187 75 G HA3 0.372 4.332 3.960 0.000 0.000 0.187 75 G C 0.051 174.953 174.900 0.004 0.000 1.294 75 G CA 0.056 45.159 45.100 0.004 0.000 0.769 75 G HN 0.629 nan 8.290 nan 0.000 0.733 76 G N 0.000 108.802 108.800 0.004 0.000 5.446 76 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 76 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 76 G CA 0.000 45.102 45.100 0.004 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925